# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_201010_uo2_tbugha_py
_database_code_depnum_ccdc_archive 'CCDC 2238038'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Takeyama'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_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         'C35 H47 N3 O4 U'
_chemical_formula_sum            'C35 H47 N3 O4 U'
_chemical_formula_weight         811.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H42N2O4U1
_chemical_oxdiff_usercomment     201009_UO2_tBugha_CH2Cl
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0459(6)
_cell_length_b                   11.1931(6)
_cell_length_c                   14.2889(8)
_cell_angle_alpha                96.870(4)
_cell_angle_beta                 97.665(4)
_cell_angle_gamma                101.374(4)
_cell_volume                     1697.01(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    113
_cell_measurement_theta_max      24.5150
_cell_measurement_theta_min      1.8930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77753
_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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 19 0.0061
10 10 -7 0.1414
12 -13 1 0.0353
-4 -14 7 0.1061
-1 -2 -19 0.0153
-12 12 -1 0.0201

_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.1006 2.2890 18.7511 0.8660 0.5000 -0.0000
10.0097 9.5581 -7.3080 0.0540 -0.0936 0.9941
11.6607 -12.5497 1.0558 -0.4981 0.8628 0.0866
-4.2988 -13.7605 7.0397 -0.2519 0.4364 -0.8638
-1.1006 -2.2890 -18.7511 -0.8660 -0.5000 -0.0000
-12.3114 11.9106 -0.5735 0.4942 -0.8560 -0.1521

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.1728
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29840
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.955
_diffrn_reflns_theta_min         1.877
_diffrn_ambient_temperature      113
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -19.00   0.50   80.00    --   20.00  54.00-180.00  108
  2  ω    -17.00   9.00   0.50   80.00    --   20.00  54.00-180.00   52
  3  ω    -72.00  82.00   0.50   80.00    --   20.00  54.00  60.00  308
  4  ω    -74.00 109.00   0.50   80.00    --   20.00  54.00   0.00  366
  5  ω    -72.00  14.50   0.50   80.00    --   20.00  54.00 120.00  173
  6  ω     26.00  52.00   0.50   80.00    --   20.00  54.00 120.00   52
  7  ω     81.00 106.00   0.50   80.00    --   20.00  54.00 120.00   50
  8  ω    -72.00 -36.00   0.50   80.00    --   20.00  54.00-120.00   72
  9  ω     39.00  64.00   0.50   80.00    --   20.00  54.00-120.00   50
 10  ω    -67.00 -40.00   0.50   80.00    --   20.00  54.00 -90.00   54
 11  ω     40.00  66.00   0.50   80.00    --   20.00  54.00 -90.00   52
 12  ω     79.00 104.00   0.50   80.00    --   20.00  54.00 -90.00   50
 13  ω     27.00  53.50   0.50   80.00    --   20.00  54.00  90.00   53
 14  ω     74.00  99.00   0.50   80.00    --   20.00  54.00  90.00   50
 15  ω     14.00  42.00   0.50   80.00    --   20.00  54.00  30.00   56
 16  ω     85.00 110.00   0.50   80.00    --   20.00  54.00  30.00   50
 17  ω    -65.00 -36.00   0.50   80.00    --   20.00  54.00-150.00   58
 18  ω     14.00  41.00   0.50   80.00    --   20.00  54.00 150.00   54
 19  ω    -66.00  58.00   0.50   80.00    --   20.00  54.00 -60.00  248
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029608000
_diffrn_orient_matrix_UB_12      0.0404256000
_diffrn_orient_matrix_UB_13      0.0414241000
_diffrn_orient_matrix_UB_21      0.0394631000
_diffrn_orient_matrix_UB_22      -0.0297269000
_diffrn_orient_matrix_UB_23      0.0279777000
_diffrn_orient_matrix_UB_31      0.0532806000
_diffrn_orient_matrix_UB_32      0.0419100000
_diffrn_orient_matrix_UB_33      -0.0082435000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6557
_reflns_number_total             10065
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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  (Sheldrick, 2015)'
_refine_diff_density_max         4.502
_refine_diff_density_min         -4.073
_refine_diff_density_rms         0.322
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         10065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      0.988
_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)+(0.0947P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1895
_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(C7) = Uanis(C8)
Uanis(C20B) = Uanis(C20A) = Uanis(C21B) = Uanis(C21A) = Uanis(C22B) =
Uanis(C22A)
3. Others
 Fixed Sof: C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C22B(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C21B(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C20A(0.5)
 H20D(0.5) H20E(0.5) H20F(0.5) C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
 C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C35(H35), C8(H8), C31(H31), C5(H5), C10(H10), C33(H33), C12(H12),
 C3(H3), C34(H34), C32(H32)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C30(H30A,H30B,
 H30C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C25(H25A,H25B,H25C), C20B(H20A,H20B,H20C), C22B(H22A,H22B,H22C),
 C21B(H21A,H21B,H21C), C20A(H20D,H20E,H20F), C22A(H22D,H22E,H22F), C21A(H21D,
 H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.20553(3) 0.28758(3) 0.49099(3) 0.01613(11) Uani 1 1 d . . . . .
O4 O 0.2169(6) 0.4346(7) 0.6181(5) 0.0222(15) Uani 1 1 d . . . . .
O1 O 0.2141(6) 0.1754(6) 0.5679(5) 0.0231(15) Uani 1 1 d . . . . .
O3 O 0.1466(6) 0.1368(6) 0.3614(5) 0.0240(15) Uani 1 1 d . . . . .
O2 O 0.2024(6) 0.4020(6) 0.4148(5) 0.0237(15) Uani 1 1 d . . . . .
N1 N 0.3856(7) 0.2215(7) 0.4218(6) 0.0176(16) Uani 1 1 d . . . . .
N2 N 0.4250(7) 0.3937(7) 0.5718(6) 0.0197(17) Uani 1 1 d . . . . .
C6 C 0.3500(9) 0.1178(8) 0.3470(6) 0.0180(19) Uani 1 1 d . . . . .
N3 N -0.0297(8) 0.2557(8) 0.5064(6) 0.0234(18) Uani 1 1 d . . . . .
C7 C 0.4988(8) 0.2800(8) 0.4506(7) 0.0199(14) Uani 1 1 d . . . . .
H7 H 0.564998 0.263149 0.418602 0.024 Uiso 1 1 calc R U . . .
C35 C -0.1023(9) 0.1419(9) 0.4798(7) 0.021(2) Uani 1 1 d . . . . .
H35 H -0.075157 0.083410 0.438318 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5215(8) 0.3727(8) 0.5340(7) 0.0199(14) Uani 1 1 d . . . . .
H8 H 0.603839 0.416976 0.560471 0.024 Uiso 1 1 calc R U . . .
C31 C -0.0701(9) 0.3379(10) 0.5603(8) 0.025(2) Uani 1 1 d . . . . .
H31 H -0.021044 0.419620 0.575834 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4372(9) 0.0579(9) 0.3082(7) 0.0199(19) Uani 1 1 d . . . . .
H5 H 0.524143 0.085265 0.331575 0.024 Uiso 1 1 calc R U . . .
C1 C 0.2208(9) 0.0782(9) 0.3167(8) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.5477(9) 0.5274(9) 0.7185(7) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.624412 0.512172 0.702220 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5472(9) 0.6008(9) 0.8023(7) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.0367(8) -0.0635(8) 0.1986(7) 0.0181(19) Uani 1 1 d . . . . .
C2 C 0.1778(9) -0.0199(8) 0.2392(7) 0.0166(18) Uani 1 1 d . . . . .
C19 C 0.4854(9) -0.1110(9) 0.1939(7) 0.021(2) Uani 1 1 d . . . . .
C29 C 0.1320(10) 0.6609(10) 0.7070(8) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.184862 0.741824 0.705801 0.043 Uiso 1 1 calc R U . . .
H29B H 0.048921 0.670819 0.718883 0.043 Uiso 1 1 calc R U . . .
H29C H 0.124082 0.608605 0.645441 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3170(9) 0.5741(9) 0.7635(7) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.3950(9) -0.0397(9) 0.2368(7) 0.020(2) Uani 1 1 d . . . . .
C33 C -0.2550(9) 0.1905(9) 0.5692(8) 0.025(2) Uani 1 1 d . . . . .
H33 H -0.332112 0.167369 0.591672 0.030 Uiso 1 1 calc R U . . .
C16 C -0.0337(9) -0.1172(9) 0.2747(7) 0.026(2) Uani 1 1 d . . . . .
H16A H -0.003494 -0.189793 0.291261 0.039 Uiso 1 1 calc R U . . .
H16B H -0.123487 -0.140993 0.249692 0.039 Uiso 1 1 calc R U . . .
H16C H -0.019198 -0.055053 0.331794 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3172(8) 0.4922(8) 0.6774(7) 0.0184(19) Uani 1 1 d . . . . .
C12 C 0.4303(9) 0.6228(9) 0.8231(7) 0.0196(19) Uani 1 1 d . . . . .
H12 H 0.429906 0.673680 0.881234 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1925(9) 0.5995(9) 0.7880(7) 0.0195(19) Uani 1 1 d . . . . .
C3 C 0.2656(9) -0.0751(9) 0.2035(7) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.237052 -0.141929 0.152685 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4362(9) 0.4752(9) 0.6575(8) 0.021(2) Uani 1 1 d . . . . .
C34 C -0.2145(10) 0.1083(9) 0.5112(8) 0.029(2) Uani 1 1 d . . . . .
H34 H -0.263603 0.027041 0.491951 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0157(10) 0.0459(10) 0.1659(8) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.003273 0.114516 0.218778 0.044 Uiso 1 1 calc R U . . .
H17B H -0.106576 0.019994 0.146273 0.044 Uiso 1 1 calc R U . . .
H17C H 0.022976 0.072521 0.111825 0.044 Uiso 1 1 calc R U . . .
C32 C -0.1831(9) 0.3095(10) 0.5959(8) 0.027(2) Uani 1 1 d . . . . .
H32 H -0.209449 0.369391 0.636636 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1047(9) 0.4812(9) 0.7985(8) 0.024(2) Uani 1 1 d . . . . .
H30A H 0.022728 0.498003 0.806711 0.036 Uiso 1 1 calc R U . . .
H30B H 0.139078 0.448504 0.854429 0.036 Uiso 1 1 calc R U . . .
H30C H 0.095667 0.420558 0.741135 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6527(10) 0.5941(11) 0.9687(8) 0.034(3) Uani 1 1 d . . . . .
H26A H 0.572108 0.600203 0.988239 0.050 Uiso 1 1 calc R U . . .
H26B H 0.720710 0.636553 1.020289 0.050 Uiso 1 1 calc R U . . .
H26C H 0.656584 0.507137 0.955266 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0131(10) -0.1646(10) 0.1116(8) 0.029(2) Uani 1 1 d . . . . .
H18A H 0.055041 -0.132287 0.060765 0.044 Uiso 1 1 calc R U . . .
H18B H -0.077077 -0.191191 0.088620 0.044 Uiso 1 1 calc R U . . .
H18C H 0.046185 -0.235045 0.129883 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6664(9) 0.6547(9) 0.8780(7) 0.0195(19) Uani 1 1 d . . . . .
C24 C 0.7835(10) 0.6307(12) 0.8419(8) 0.036(3) Uani 1 1 d . . . . .
H24A H 0.776298 0.541605 0.826375 0.053 Uiso 1 1 calc R U . . .
H24B H 0.856392 0.665546 0.891521 0.053 Uiso 1 1 calc R U . . .
H24C H 0.793555 0.669257 0.784605 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2120(9) 0.6908(11) 0.8813(8) 0.031(3) Uani 1 1 d . . . . .
H28A H 0.270160 0.767049 0.875999 0.047 Uiso 1 1 calc R U . . .
H28B H 0.246611 0.653933 0.934852 0.047 Uiso 1 1 calc R U . . .
H28C H 0.131516 0.709243 0.892467 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6800(11) 0.7926(9) 0.9020(8) 0.032(2) Uani 1 1 d . . . . .
H25A H 0.684864 0.830233 0.843755 0.047 Uiso 1 1 calc R U . . .
H25B H 0.756548 0.827282 0.948171 0.047 Uiso 1 1 calc R U . . .
H25C H 0.607533 0.809542 0.929695 0.047 Uiso 1 1 calc R U . . .
C20B C 0.602(3) -0.019(3) 0.176(2) 0.054(3) Uani 0.5 1 d . . P A 1
H20A H 0.578375 0.022415 0.122100 0.081 Uiso 0.5 1 calc R U P A 1
H20B H 0.666354 -0.064436 0.161312 0.081 Uiso 0.5 1 calc R U P A 1
H20C H 0.634884 0.041884 0.233308 0.081 Uiso 0.5 1 calc R U P A 1
C22B C 0.436(3) -0.191(3) 0.106(2) 0.054(3) Uani 0.5 1 d . . P A 1
H22A H 0.384041 -0.267364 0.118777 0.081 Uiso 0.5 1 calc R U P A 1
H22B H 0.505048 -0.210990 0.074990 0.081 Uiso 0.5 1 calc R U P A 1
H22C H 0.385089 -0.150567 0.064076 0.081 Uiso 0.5 1 calc R U P A 1
C21B C 0.539(3) -0.181(3) 0.268(2) 0.054(3) Uani 0.5 1 d . . P A 1
H21A H 0.551237 -0.132025 0.331578 0.081 Uiso 0.5 1 calc R U P A 1
H21B H 0.618724 -0.197076 0.253844 0.081 Uiso 0.5 1 calc R U P A 1
H21C H 0.479886 -0.259629 0.266906 0.081 Uiso 0.5 1 calc R U P A 1
C20A C 0.623(2) -0.059(3) 0.235(2) 0.054(3) Uani 0.5 1 d . . P A 2
H20D H 0.642827 0.030342 0.234887 0.081 Uiso 0.5 1 calc R U P A 2
H20E H 0.675586 -0.097963 0.196719 0.081 Uiso 0.5 1 calc R U P A 2
H20F H 0.639320 -0.075457 0.301176 0.081 Uiso 0.5 1 calc R U P A 2
C22A C 0.474(3) -0.103(3) 0.088(2) 0.054(3) Uani 0.5 1 d . . P A 2
H22D H 0.386425 -0.134370 0.057963 0.081 Uiso 0.5 1 calc R U P A 2
H22E H 0.526373 -0.153591 0.059193 0.081 Uiso 0.5 1 calc R U P A 2
H22F H 0.501307 -0.017510 0.079034 0.081 Uiso 0.5 1 calc R U P A 2
C21A C 0.455(3) -0.243(3) 0.211(2) 0.054(3) Uani 0.5 1 d . . P A 2
H21D H 0.432800 -0.246040 0.274529 0.081 Uiso 0.5 1 calc R U P A 2
H21E H 0.527780 -0.279369 0.205309 0.081 Uiso 0.5 1 calc R U P A 2
H21F H 0.384069 -0.289091 0.162658 0.081 Uiso 0.5 1 calc R U P A 2


_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 O4 2.273(7) . ?
U1 O1 1.772(7) . ?
U1 O3 2.280(7) . ?
U1 O2 1.780(7) . ?
U1 N1 2.532(7) . ?
U1 N2 2.531(8) . ?
U1 N3 2.595(8) . ?
O4 C14 1.303(11) . ?
O3 C1 1.327(11) . ?
N1 C6 1.434(12) . ?
N1 C7 1.280(12) . ?
N2 C8 1.306(11) . ?
N2 C9 1.413(13) . ?
C6 C5 1.411(12) . ?
C6 C1 1.400(13) . ?
N3 C35 1.345(12) . ?
N3 C31 1.313(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.442(14) . ?
C35 H35 0.9500 . ?
C35 C34 1.373(13) . ?
C8 H8 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.403(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.362(14) . ?
C1 C2 1.422(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(14) . ?
C10 C9 1.388(14) . ?
C11 C12 1.424(13) . ?
C11 C23 1.556(14) . ?
C15 C2 1.548(13) . ?
C15 C16 1.531(13) . ?
C15 C17 1.549(13) . ?
C15 C18 1.535(14) . ?
C2 C3 1.369(13) . ?
C19 C4 1.540(13) . ?
C19 C20B 1.55(3) . ?
C19 C22B 1.43(3) . ?
C19 C21B 1.52(3) . ?
C19 C20A 1.53(3) . ?
C19 C22A 1.51(3) . ?
C19 C21A 1.50(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.556(14) . ?
C13 C14 1.445(13) . ?
C13 C12 1.388(14) . ?
C13 C27 1.533(13) . ?
C4 C3 1.406(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.346(14) . ?
C33 C32 1.390(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 C9 1.424(12) . ?
C12 H12 0.9500 . ?
C27 C30 1.515(13) . ?
C27 C28 1.543(14) . ?
C3 H3 0.9500 . ?
C34 H34 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.545(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 C24 1.514(13) . ?
C23 C25 1.513(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 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
O4 U1 O3 167.0(2) . . ?
O4 U1 N1 127.5(2) . . ?
O4 U1 N2 64.8(2) . . ?
O4 U1 N3 80.2(3) . . ?
O1 U1 O4 90.6(3) . . ?
O1 U1 O3 90.6(3) . . ?
O1 U1 O2 178.1(3) . . ?
O1 U1 N1 87.4(3) . . ?
O1 U1 N2 87.0(3) . . ?
O1 U1 N3 86.7(3) . . ?
O3 U1 N1 65.5(3) . . ?
O3 U1 N2 128.1(2) . . ?
O3 U1 N3 86.9(3) . . ?
O2 U1 O4 89.0(3) . . ?
O2 U1 O3 90.1(3) . . ?
O2 U1 N1 91.4(3) . . ?
O2 U1 N2 91.1(3) . . ?
O2 U1 N3 95.1(3) . . ?
N1 U1 N3 151.7(3) . . ?
N2 U1 N1 62.6(3) . . ?
N2 U1 N3 144.4(3) . . ?
C14 O4 U1 126.7(6) . . ?
C1 O3 U1 126.9(6) . . ?
C6 N1 U1 115.0(6) . . ?
C7 N1 U1 121.4(7) . . ?
C7 N1 C6 123.5(8) . . ?
C8 N2 U1 120.2(6) . . ?
C8 N2 C9 122.9(8) . . ?
C9 N2 U1 116.9(6) . . ?
C5 C6 N1 123.2(8) . . ?
C1 C6 N1 114.5(8) . . ?
C1 C6 C5 122.3(9) . . ?
C35 N3 U1 118.3(6) . . ?
C31 N3 U1 120.5(7) . . ?
C31 N3 C35 118.9(8) . . ?
N1 C7 H7 121.5 . . ?
N1 C7 C8 117.0(8) . . ?
C8 C7 H7 121.5 . . ?
N3 C35 H35 119.2 . . ?
N3 C35 C34 121.7(9) . . ?
C34 C35 H35 119.2 . . ?
N2 C8 C7 117.8(8) . . ?
N2 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
N3 C31 H31 118.8 . . ?
N3 C31 C32 122.3(10) . . ?
C32 C31 H31 118.8 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.2(9) . . ?
C4 C5 H5 120.4 . . ?
O3 C1 C6 117.5(9) . . ?
O3 C1 C2 124.3(9) . . ?
C6 C1 C2 118.2(9) . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.1(9) . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 118.1(9) . . ?
C10 C11 C23 123.3(9) . . ?
C12 C11 C23 118.6(9) . . ?
C2 C15 C17 109.8(8) . . ?
C16 C15 C2 109.8(8) . . ?
C16 C15 C17 110.6(8) . . ?
C16 C15 C18 107.5(8) . . ?
C18 C15 C2 111.7(8) . . ?
C18 C15 C17 107.5(9) . . ?
C1 C2 C15 120.8(8) . . ?
C3 C2 C1 117.4(9) . . ?
C3 C2 C15 121.7(9) . . ?
C4 C19 C20B 110.0(12) . . ?
C22B C19 C4 116.2(12) . . ?
C22B C19 C20B 106.9(18) . . ?
C22B C19 C21B 110.4(19) . . ?
C21B C19 C4 108.9(12) . . ?
C21B C19 C20B 103.7(17) . . ?
C20A C19 C4 114.1(13) . . ?
C22A C19 C4 108.8(11) . . ?
C22A C19 C20A 105.9(17) . . ?
C21A C19 C4 109.9(11) . . ?
C21A C19 C20A 107.4(17) . . ?
C21A C19 C22A 110.8(19) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C14 C13 C27 119.4(9) . . ?
C12 C13 C14 117.9(9) . . ?
C12 C13 C27 122.5(9) . . ?
C5 C4 C19 121.4(8) . . ?
C5 C4 C3 118.2(9) . . ?
C3 C4 C19 120.4(9) . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.5(9) . . ?
C32 C33 H33 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C14 C13 124.3(8) . . ?
O4 C14 C9 119.1(9) . . ?
C9 C14 C13 116.6(9) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 C11 123.8(9) . . ?
C13 C12 H12 118.1 . . ?
C13 C27 C29 108.7(8) . . ?
C13 C27 C28 111.6(8) . . ?
C30 C27 C29 110.1(9) . . ?
C30 C27 C13 110.9(8) . . ?
C30 C27 C28 108.7(8) . . ?
C28 C27 C29 106.8(8) . . ?
C2 C3 C4 124.6(10) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
N2 C9 C14 111.6(9) . . ?
C10 C9 N2 124.9(8) . . ?
C10 C9 C14 123.4(9) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 119.9(10) . . ?
C33 C34 H34 120.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.5(10) . . ?
C33 C32 H32 121.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C23 C11 108.8(7) . . ?
C24 C23 C11 111.8(8) . . ?
C24 C23 C26 108.7(9) . . ?
C25 C23 C11 109.2(8) . . ?
C25 C23 C26 109.7(9) . . ?
C25 C23 C24 108.5(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C20B H20A 109.5 . . ?
C19 C20B H20B 109.5 . . ?
C19 C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19 C22B H22A 109.5 . . ?
C19 C22B H22B 109.5 . . ?
C19 C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C19 C21B H21A 109.5 . . ?
C19 C21B H21B 109.5 . . ?
C19 C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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 O4 C14 C13 -172.2(7) . . . . ?
U1 O4 C14 C9 7.9(12) . . . . ?
U1 O3 C1 C6 -4.9(12) . . . . ?
U1 O3 C1 C2 176.4(6) . . . . ?
U1 N1 C6 C5 -171.6(7) . . . . ?
U1 N1 C6 C1 6.9(10) . . . . ?
U1 N1 C7 C8 9.4(12) . . . . ?
U1 N2 C8 C7 -5.4(11) . . . . ?
U1 N2 C9 C10 170.2(7) . . . . ?
U1 N2 C9 C14 -6.3(10) . . . . ?
U1 N3 C35 C34 160.0(8) . . . . ?
U1 N3 C31 C32 -158.9(8) . . . . ?
O4 C14 C9 N2 -0.1(12) . . . . ?
O4 C14 C9 C10 -176.6(9) . . . . ?
O3 C1 C2 C15 2.0(14) . . . . ?
O3 C1 C2 C3 -176.9(9) . . . . ?
N1 C6 C5 C4 -179.6(8) . . . . ?
N1 C6 C1 O3 -2.2(12) . . . . ?
N1 C6 C1 C2 176.7(8) . . . . ?
N1 C7 C8 N2 -2.6(14) . . . . ?
C6 N1 C7 C8 -172.7(8) . . . . ?
C6 C5 C4 C19 -178.2(8) . . . . ?
C6 C5 C4 C3 1.2(13) . . . . ?
C6 C1 C2 C15 -176.7(8) . . . . ?
C6 C1 C2 C3 4.4(13) . . . . ?
N3 C35 C34 C33 0.7(16) . . . . ?
N3 C31 C32 C33 -2.3(16) . . . . ?
C7 N1 C6 C5 10.4(14) . . . . ?
C7 N1 C6 C1 -171.1(9) . . . . ?
C35 N3 C31 C32 3.8(15) . . . . ?
C8 N2 C9 C10 -10.2(15) . . . . ?
C8 N2 C9 C14 173.4(8) . . . . ?
C31 N3 C35 C34 -3.0(15) . . . . ?
C5 C6 C1 O3 176.4(8) . . . . ?
C5 C6 C1 C2 -4.8(14) . . . . ?
C5 C4 C3 C2 -1.5(14) . . . . ?
C1 C6 C5 C4 1.9(14) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C10 C11 C12 C13 0.0(14) . . . . ?
C10 C11 C23 C26 -112.4(10) . . . . ?
C10 C11 C23 C24 7.7(13) . . . . ?
C10 C11 C23 C25 127.8(10) . . . . ?
C11 C10 C9 N2 -176.9(9) . . . . ?
C11 C10 C9 C14 -0.8(15) . . . . ?
C15 C2 C3 C4 179.7(9) . . . . ?
C19 C4 C3 C2 177.9(9) . . . . ?
C13 C14 C9 N2 -179.9(8) . . . . ?
C13 C14 C9 C10 3.6(14) . . . . ?
C16 C15 C2 C1 -64.5(11) . . . . ?
C16 C15 C2 C3 114.4(10) . . . . ?
C14 C13 C12 C11 2.8(14) . . . . ?
C14 C13 C27 C29 -61.4(11) . . . . ?
C14 C13 C27 C30 59.8(12) . . . . ?
C14 C13 C27 C28 -178.9(9) . . . . ?
C12 C11 C23 C26 63.9(11) . . . . ?
C12 C11 C23 C24 -176.0(9) . . . . ?
C12 C11 C23 C25 -55.9(11) . . . . ?
C12 C13 C14 O4 175.8(9) . . . . ?
C12 C13 C14 C9 -4.3(13) . . . . ?
C12 C13 C27 C29 121.5(10) . . . . ?
C12 C13 C27 C30 -117.4(10) . . . . ?
C12 C13 C27 C28 3.9(13) . . . . ?
C27 C13 C14 O4 -1.5(14) . . . . ?
C27 C13 C14 C9 178.4(8) . . . . ?
C27 C13 C12 C11 180.0(8) . . . . ?
C9 N2 C8 C7 175.0(8) . . . . ?
C9 C10 C11 C12 -1.0(14) . . . . ?
C9 C10 C11 C23 175.3(8) . . . . ?
C34 C33 C32 C31 -0.1(16) . . . . ?
C17 C15 C2 C1 57.3(11) . . . . ?
C17 C15 C2 C3 -123.8(9) . . . . ?
C32 C33 C34 C35 0.8(17) . . . . ?
C18 C15 C2 C1 176.4(8) . . . . ?
C18 C15 C2 C3 -4.7(12) . . . . ?
C23 C11 C12 C13 -176.5(9) . . . . ?
C20B C19 C4 C5 -44.3(17) . . . . ?
C20B C19 C4 C3 136.4(15) . . . . ?
C22B C19 C4 C5 -165.8(17) . . . . ?
C22B C19 C4 C3 15(2) . . . . ?
C21B C19 C4 C5 68.7(17) . . . . ?
C21B C19 C4 C3 -110.6(17) . . . . ?
C20A C19 C4 C5 -2.5(18) . . . . ?
C20A C19 C4 C3 178.2(15) . . . . ?
C22A C19 C4 C5 -120.5(17) . . . . ?
C22A C19 C4 C3 60.2(17) . . . . ?
C21A C19 C4 C5 118.1(17) . . . . ?
C21A C19 C4 C3 -61.2(18) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.226
_oxdiff_exptl_absorpt_empirical_full_min 0.859

# start Validation Reply Form
_vrf_PLAT971_201010_uo2_tbugha_py 
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From U1               5.50 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.05A   From U1               5.34 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.97A   From U1               4.14 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.84A   From U1               3.99 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.17A   From U1               3.45 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.19A   From U1               3.19 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.99A   From U1               3.18 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.03A   From U1               3.10 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.17A   From N2               2.78 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.10A   From U1               2.74 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_201010_uo2_tbugha_py 
;
PROBLEM: Check Calcd Resid. Dens.  0.92A    From U1             -4.19 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.70A    From U1             -3.50 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.71A    From U1             -3.44 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.80A    From U1             -3.27 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_201010_uo2_tbugha_py 
;
PROBLEM: Check Calcd Positive Resid. Density on  U1              3.38 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_201125_uo2tbupdiop
_database_code_depnum_ccdc_archive 'CCDC 2238039'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Takeyama'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_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         'C35 H45 N3 O4 U, C H2 Cl2'
_chemical_formula_sum            'C36 H47 Cl2 N3 O4 U'
_chemical_formula_weight         894.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H34N3O4U1
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9336(2)
_cell_length_b                   13.2921(3)
_cell_length_c                   13.6129(3)
_cell_angle_alpha                75.681(2)
_cell_angle_beta                 89.368(2)
_cell_angle_gamma                72.843(2)
_cell_volume                     1827.51(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18068
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      1.7770
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.337
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64696
_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            purple
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35852
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.857
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      113
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -4.00   0.50    4.27    --   20.00  54.00-106.24   50
  2  ω    -73.00 101.00   0.50    4.27    --   20.00  54.00 -30.00  348
  3  ω    -73.00  38.00   0.50    4.27    --   20.00  54.00  60.00  222
  4  ω     73.00  99.00   0.50    4.27    --   20.00  54.00  60.00   52
  5  ω    -74.00 -37.00   0.50    4.27    --   20.00  54.00-180.00   74
  6  ω     20.00  51.00   0.50    4.27    --   20.00  54.00-180.00   62
  7  ω    -70.00 -25.00   0.50    4.27    --   20.00  54.00 120.00   90
  8  ω     16.00  41.00   0.50    4.27    --   20.00  54.00 120.00   50
  9  ω     58.00  90.00   0.50    4.27    --   20.00  54.00 120.00   64
 10  ω    -68.00 -41.00   0.50    4.27    --   20.00  54.00  30.00   54
 11  ω    -17.00  32.00   0.50    4.27    --   20.00  54.00  30.00   98
 12  ω    -73.00  94.00   0.50    4.27    --   20.00  54.00 -60.00  334
 13  ω    -66.00 -15.00   0.50    4.27    --   20.00  54.00 150.00  102
 14  ω     30.00  55.00   0.50    4.27    --   20.00  54.00 150.00   50
 15  ω    -64.00 -36.00   0.50    4.27    --   20.00  54.00-150.00   56
 16  ω     43.00  68.00   0.50    4.27    --   20.00  54.00-150.00   50
 17  ω    -15.00  72.00   0.50    4.27    --   20.00  54.00-120.00  174
 18  ω    -69.00 -43.00   0.50    4.27    --   20.00  54.00 -90.00   52
 19  ω     -3.00  40.00   0.50    4.27    --   20.00  54.00 -90.00   86
 20  ω    -13.00  12.00   0.50    4.27    --   20.00  54.00   0.00   50
 21  ω    -49.00 -24.00   0.50    4.27    --   20.00  54.00  90.00   50
 22  ω    -60.00 -35.00   0.50    4.27    --   20.00  54.00-106.24   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110807000
_diffrn_orient_matrix_UB_12      -0.0442041000
_diffrn_orient_matrix_UB_13      0.0439132000
_diffrn_orient_matrix_UB_21      0.0076374000
_diffrn_orient_matrix_UB_22      -0.0366581000
_diffrn_orient_matrix_UB_23      -0.0312501000
_diffrn_orient_matrix_UB_31      0.0667029000
_diffrn_orient_matrix_UB_32      -0.0062352000
_diffrn_orient_matrix_UB_33      -0.0000383000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9827
_reflns_number_total             10659
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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         6.642
_refine_diff_density_min         -4.067
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         10659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.121
_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)+23.5528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(C28)
3.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C15(H15), C3(H3), C5(H5), C17(H17), C9(H9), C10(H10),
 C13(H13)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C27(H27A,H27B,
 H27C), C34(H34A,H34B,H34C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C30(H30A,
 H30B,H30C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C25(H25A,H25B,H25C)
;
_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 0.70330(2) 0.65362(2) 0.37916(2) 0.01244(5) Uani 1 1 d . . . . .
Cl1 Cl 0.29829(17) 0.81908(15) 0.09333(14) 0.0355(4) Uani 1 1 d . . . . .
Cl2 Cl 0.46310(17) 0.89216(18) -0.06010(14) 0.0386(4) Uani 1 1 d . . . . .
O3 O 0.5239(4) 0.7937(3) 0.3698(3) 0.0209(8) Uani 1 1 d . . . . .
O1 O 0.7833(4) 0.7017(3) 0.4633(3) 0.0198(8) Uani 1 1 d . . . . .
O2 O 0.6247(4) 0.5962(4) 0.3023(3) 0.0224(8) Uani 1 1 d . . . . .
O4 O 0.8116(4) 0.7162(3) 0.2501(3) 0.0195(8) Uani 1 1 d . . . . .
N1 N 0.5543(4) 0.6230(4) 0.5223(3) 0.0169(9) Uani 1 1 d . . . . .
N3 N 0.9172(4) 0.5181(4) 0.3568(3) 0.0151(8) Uani 1 1 d . . . . .
C2 C 0.3535(5) 0.9080(5) 0.4434(4) 0.0167(10) Uani 1 1 d . . . . .
N2 N 0.7702(4) 0.4686(4) 0.5077(3) 0.0149(8) Uani 1 1 d . . . . .
C18 C 0.9705(5) 0.7079(4) 0.1251(4) 0.0142(9) Uani 1 1 d . . . . .
C12 C 0.8808(5) 0.3924(4) 0.5017(4) 0.0151(9) Uani 1 1 d . . . . .
C4 C 0.2778(5) 0.8188(5) 0.6042(4) 0.0183(10) Uani 1 1 d . . . . .
C7 C 0.5781(5) 0.5302(5) 0.5876(4) 0.0187(10) Uani 1 1 d . . . . .
H7 H 0.521194 0.518676 0.639403 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1918(5) 0.8257(5) 0.6937(4) 0.0210(11) Uani 1 1 d . . . . .
C11 C 0.9187(6) 0.2901(5) 0.5696(4) 0.0201(11) Uani 1 1 d . . . . .
H11 H 0.999051 0.239042 0.565211 0.024 Uiso 1 1 calc R U . . .
C22 C 0.2483(7) 1.1129(5) 0.3824(6) 0.0323(15) Uani 1 1 d . . . . .
H22A H 0.278998 1.124315 0.444958 0.049 Uiso 1 1 calc R U . . .
H22B H 0.163352 1.102578 0.391078 0.049 Uiso 1 1 calc R U . . .
H22C H 0.242675 1.176567 0.325912 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4734(6) 1.0330(6) 0.3463(5) 0.0283(13) Uani 1 1 d . . . . .
H21A H 0.464471 1.098578 0.291216 0.042 Uiso 1 1 calc R U . . .
H21B H 0.536198 0.970703 0.329807 0.042 Uiso 1 1 calc R U . . .
H21C H 0.502738 1.043688 0.409687 0.042 Uiso 1 1 calc R U . . .
C15 C 1.0914(5) 0.4900(5) 0.2368(4) 0.0187(10) Uani 1 1 d . . . . .
H15 H 1.130980 0.417083 0.274707 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2724(5) 0.9094(5) 0.5239(4) 0.0182(10) Uani 1 1 d . . . . .
H3 H 0.209632 0.976313 0.523895 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3704(5) 0.7205(5) 0.6043(4) 0.0186(10) Uani 1 1 d . . . . .
H5 H 0.377012 0.657224 0.657692 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6924(5) 0.4436(5) 0.5814(4) 0.0156(10) Uani 1 1 d . . . . .
C17 C 1.0809(5) 0.6416(4) 0.0963(4) 0.0160(10) Uani 1 1 d . . . . .
H17 H 1.117077 0.671480 0.036514 0.019 Uiso 1 1 calc R U . . .
C35 C 0.7661(5) 0.8375(5) 0.0323(4) 0.0206(11) Uani 1 1 d . . . . .
H35A H 0.718846 0.822114 0.093000 0.031 Uiso 1 1 calc R U . . .
H35B H 0.765224 0.786633 -0.008663 0.031 Uiso 1 1 calc R U . . .
H35C H 0.725395 0.912323 -0.007822 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1152(6) 0.7442(6) 0.7042(5) 0.0295(14) Uani 1 1 d . . . . .
H27A H 0.060235 0.762065 0.642090 0.044 Uiso 1 1 calc R U . . .
H27B H 0.061910 0.748040 0.762309 0.044 Uiso 1 1 calc R U . . .
H27C H 0.174587 0.670410 0.714892 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7221(6) 0.3410(5) 0.6507(4) 0.0223(11) Uani 1 1 d . . . . .
H9 H 0.665005 0.324801 0.701040 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3426(5) 1.0109(5) 0.3594(4) 0.0189(10) Uani 1 1 d . . . . .
C34 C 0.9716(6) 0.8563(5) -0.0322(4) 0.0215(11) Uani 1 1 d . . . . .
H34A H 0.925724 0.931131 -0.069460 0.032 Uiso 1 1 calc R U . . .
H34B H 0.972099 0.806816 -0.075102 0.032 Uiso 1 1 calc R U . . .
H34C H 1.060066 0.851302 -0.014073 0.032 Uiso 1 1 calc R U . . .
C28 C 1.2624(6) 0.4676(5) 0.1102(6) 0.0305(11) Uani 1 1 d . . . . .
C32 C 0.9045(5) 0.8244(4) 0.0643(4) 0.0136(9) Uani 1 1 d . . . . .
C1 C 0.4454(5) 0.8072(5) 0.4434(4) 0.0156(10) Uani 1 1 d . . . . .
C10 C 0.8373(6) 0.2637(5) 0.6440(5) 0.0246(12) Uani 1 1 d . . . . .
H10 H 0.860195 0.193404 0.689942 0.029 Uiso 1 1 calc R U . . .
C16 C 1.1435(5) 0.5325(4) 0.1495(4) 0.0178(10) Uani 1 1 d . . . . .
C14 C 0.9802(5) 0.5538(4) 0.2700(4) 0.0152(9) Uani 1 1 d . . . . .
C13 C 0.9585(5) 0.4229(4) 0.4183(4) 0.0165(10) Uani 1 1 d . . . . .
H13 H 1.038009 0.373312 0.409656 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4529(5) 0.7157(5) 0.5257(4) 0.0165(10) Uani 1 1 d . . . . .
C26 C 0.0957(7) 0.9394(6) 0.6801(6) 0.0358(17) Uani 1 1 d . . . . .
H26A H 0.142387 0.992244 0.679236 0.054 Uiso 1 1 calc R U . . .
H26B H 0.039366 0.938824 0.736607 0.054 Uiso 1 1 calc R U . . .
H26C H 0.044120 0.959830 0.615885 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9174(5) 0.6613(4) 0.2151(4) 0.0141(9) Uani 1 1 d . . . . .
C33 C 0.9069(6) 0.9033(5) 0.1302(5) 0.0221(11) Uani 1 1 d . . . . .
H33A H 0.861972 0.978159 0.092277 0.033 Uiso 1 1 calc R U . . .
H33B H 0.996027 0.897344 0.147337 0.033 Uiso 1 1 calc R U . . .
H33C H 0.864225 0.884520 0.192750 0.033 Uiso 1 1 calc R U . . .
C30 C 1.3119(6) 0.3490(5) 0.1700(5) 0.0305(11) Uani 1 1 d . . . . .
H30A H 1.337529 0.345025 0.239916 0.046 Uiso 1 1 calc R U . . .
H30B H 1.386018 0.310981 0.138058 0.046 Uiso 1 1 calc R U . . .
H30C H 1.243945 0.314557 0.170428 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2952(6) 0.9977(6) 0.2589(5) 0.0274(13) Uani 1 1 d . . . . .
H23A H 0.207960 0.991856 0.264552 0.041 Uiso 1 1 calc R U . . .
H23B H 0.352288 0.931617 0.244327 0.041 Uiso 1 1 calc R U . . .
H23C H 0.295039 1.061109 0.203791 0.041 Uiso 1 1 calc R U . . .
C29 C 1.3697(7) 0.5196(6) 0.1043(6) 0.0369(17) Uani 1 1 d . . . . .
H29A H 1.340296 0.593669 0.060033 0.055 Uiso 1 1 calc R U . . .
H29B H 1.444183 0.476306 0.076551 0.055 Uiso 1 1 calc R U . . .
H29C H 1.393965 0.522266 0.172485 0.055 Uiso 1 1 calc R U . . .
C31 C 1.2276(8) 0.4660(6) -0.0026(6) 0.0384(17) Uani 1 1 d . . . . .
H31A H 1.162652 0.428280 -0.001498 0.058 Uiso 1 1 calc R U . . .
H31B H 1.304823 0.427755 -0.031214 0.058 Uiso 1 1 calc R U . . .
H31C H 1.193741 0.540875 -0.044600 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4524(7) 0.8333(7) 0.0699(6) 0.0360(16) Uani 1 1 d . . . . .
H36A H 0.470780 0.879765 0.110932 0.043 Uiso 1 1 calc R U . . .
H36B H 0.517641 0.760907 0.090839 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2763(7) 0.7983(9) 0.7917(5) 0.046(2) Uani 1 1 d . . . . .
H25A H 0.331162 0.722533 0.805912 0.069 Uiso 1 1 calc R U . . .
H25B H 0.221775 0.807947 0.848344 0.069 Uiso 1 1 calc R U . . .
H25C H 0.330052 0.846816 0.783441 0.069 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 O3 2.250(4) . ?
U1 O1 1.788(4) . ?
U1 O2 1.794(4) . ?
U1 O4 2.235(4) . ?
U1 N1 2.559(4) . ?
U1 N3 2.565(4) . ?
U1 N2 2.546(4) . ?
Cl1 C36 1.768(7) . ?
Cl2 C36 1.766(8) . ?
O3 C1 1.324(6) . ?
O4 C19 1.326(6) . ?
N1 C7 1.285(7) . ?
N1 C6 1.403(7) . ?
N3 C14 1.412(6) . ?
N3 C13 1.286(7) . ?
C2 C3 1.402(7) . ?
C2 C20 1.525(8) . ?
C2 C1 1.418(8) . ?
N2 C12 1.346(7) . ?
N2 C8 1.350(6) . ?
C18 C17 1.386(7) . ?
C18 C32 1.525(7) . ?
C18 C19 1.429(7) . ?
C12 C11 1.388(7) . ?
C12 C13 1.458(7) . ?
C4 C24 1.536(7) . ?
C4 C3 1.399(8) . ?
C4 C5 1.397(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.446(8) . ?
C24 C27 1.533(9) . ?
C24 C26 1.533(9) . ?
C24 C25 1.534(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.542(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.542(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(7) . ?
C15 C14 1.404(7) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.394(7) . ?
C8 C9 1.401(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.415(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C32 1.527(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.390(9) . ?
C20 C23 1.536(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.526(7) . ?
C28 C16 1.507(8) . ?
C28 C30 1.520(8) . ?
C28 C29 1.519(10) . ?
C28 C31 1.594(11) . ?
C32 C33 1.545(8) . ?
C1 C6 1.418(7) . ?
C10 H10 0.9500 . ?
C14 C19 1.405(7) . ?
C13 H13 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O3 U1 N1 65.37(15) . . ?
O3 U1 N3 168.52(14) . . ?
O3 U1 N2 128.51(14) . . ?
O1 U1 O3 91.16(18) . . ?
O1 U1 O2 175.7(2) . . ?
O1 U1 O4 90.76(17) . . ?
O1 U1 N1 85.90(17) . . ?
O1 U1 N3 90.13(17) . . ?
O1 U1 N2 87.71(17) . . ?
O2 U1 O3 90.92(18) . . ?
O2 U1 O4 92.43(17) . . ?
O2 U1 N1 91.53(17) . . ?
O2 U1 N3 88.58(17) . . ?
O2 U1 N2 88.03(17) . . ?
O4 U1 O3 103.57(14) . . ?
O4 U1 N1 168.32(14) . . ?
O4 U1 N3 65.00(14) . . ?
O4 U1 N2 127.91(14) . . ?
N1 U1 N3 126.11(15) . . ?
N2 U1 N1 63.21(15) . . ?
N2 U1 N3 62.94(14) . . ?
C1 O3 U1 126.0(3) . . ?
C19 O4 U1 127.9(3) . . ?
C7 N1 U1 120.6(4) . . ?
C7 N1 C6 124.6(5) . . ?
C6 N1 U1 114.7(3) . . ?
C14 N3 U1 115.1(3) . . ?
C13 N3 U1 121.2(4) . . ?
C13 N3 C14 123.6(5) . . ?
C3 C2 C20 121.1(5) . . ?
C3 C2 C1 117.2(5) . . ?
C1 C2 C20 121.6(5) . . ?
C12 N2 U1 121.1(3) . . ?
C12 N2 C8 118.5(5) . . ?
C8 N2 U1 120.3(4) . . ?
C17 C18 C32 123.0(4) . . ?
C17 C18 C19 116.8(5) . . ?
C19 C18 C32 120.2(4) . . ?
N2 C12 C11 122.4(5) . . ?
N2 C12 C13 116.0(5) . . ?
C11 C12 C13 121.6(5) . . ?
C3 C4 C24 122.5(5) . . ?
C5 C4 C24 119.6(5) . . ?
C5 C4 C3 117.8(5) . . ?
N1 C7 H7 120.3 . . ?
N1 C7 C8 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C27 C24 C4 110.0(5) . . ?
C27 C24 C26 107.8(5) . . ?
C27 C24 C25 109.3(6) . . ?
C26 C24 C4 112.3(5) . . ?
C26 C24 C25 108.5(6) . . ?
C25 C24 C4 109.0(5) . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C2 C3 H3 117.8 . . ?
C4 C3 C2 124.4(5) . . ?
C4 C3 H3 117.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
N2 C8 C7 116.2(5) . . ?
N2 C8 C9 122.4(5) . . ?
C9 C8 C7 121.4(5) . . ?
C18 C17 H17 117.7 . . ?
C18 C17 C16 124.7(5) . . ?
C16 C17 H17 117.7 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
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 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 H9 120.9 . . ?
C2 C20 C22 112.2(5) . . ?
C2 C20 C21 110.9(5) . . ?
C2 C20 C23 109.4(5) . . ?
C22 C20 C21 106.6(5) . . ?
C23 C20 C22 108.3(5) . . ?
C23 C20 C21 109.3(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C16 C28 C30 113.9(5) . . ?
C16 C28 C29 112.0(6) . . ?
C16 C28 C31 108.0(5) . . ?
C30 C28 C31 105.9(6) . . ?
C29 C28 C30 109.6(6) . . ?
C29 C28 C31 106.9(6) . . ?
C18 C32 C35 110.3(4) . . ?
C18 C32 C34 112.0(4) . . ?
C18 C32 C33 109.2(4) . . ?
C35 C32 C33 109.9(4) . . ?
C34 C32 C35 107.5(4) . . ?
C34 C32 C33 107.9(4) . . ?
O3 C1 C2 123.3(5) . . ?
O3 C1 C6 118.1(5) . . ?
C6 C1 C2 118.5(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C15 C16 C17 117.4(5) . . ?
C15 C16 C28 122.6(5) . . ?
C17 C16 C28 120.0(5) . . ?
C15 C14 N3 125.2(5) . . ?
C15 C14 C19 121.6(5) . . ?
C19 C14 N3 113.2(5) . . ?
N3 C13 C12 118.8(5) . . ?
N3 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N1 C6 C1 113.6(4) . . ?
C5 C6 N1 123.9(5) . . ?
C5 C6 C1 122.4(5) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C19 C18 122.5(5) . . ?
O4 C19 C14 118.4(5) . . ?
C14 C19 C18 119.1(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl1 C36 H36A 109.4 . . ?
Cl1 C36 H36B 109.4 . . ?
Cl2 C36 Cl1 111.2(4) . . ?
Cl2 C36 H36A 109.4 . . ?
Cl2 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
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 . . ?

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 C2 163.4(4) . . . . ?
U1 O3 C1 C6 -17.4(7) . . . . ?
U1 O4 C19 C18 173.3(4) . . . . ?
U1 O4 C19 C14 -7.6(7) . . . . ?
U1 N1 C7 C8 1.8(7) . . . . ?
U1 N1 C6 C5 -171.8(4) . . . . ?
U1 N1 C6 C1 5.1(6) . . . . ?
U1 N3 C14 C15 -173.4(4) . . . . ?
U1 N3 C14 C19 4.1(6) . . . . ?
U1 N3 C13 C12 0.3(7) . . . . ?
U1 N2 C12 C11 -178.8(4) . . . . ?
U1 N2 C12 C13 0.3(6) . . . . ?
U1 N2 C8 C7 -5.5(6) . . . . ?
U1 N2 C8 C9 176.8(4) . . . . ?
O3 C1 C6 N1 6.1(7) . . . . ?
O3 C1 C6 C5 -176.9(5) . . . . ?
N1 C7 C8 N2 2.4(8) . . . . ?
N1 C7 C8 C9 -179.9(5) . . . . ?
N3 C14 C19 O4 1.2(7) . . . . ?
N3 C14 C19 C18 -179.7(5) . . . . ?
C2 C1 C6 N1 -174.7(5) . . . . ?
C2 C1 C6 C5 2.3(8) . . . . ?
N2 C12 C11 C10 2.7(9) . . . . ?
N2 C12 C13 N3 -0.4(7) . . . . ?
N2 C8 C9 C10 1.3(9) . . . . ?
C18 C17 C16 C15 -0.8(9) . . . . ?
C18 C17 C16 C28 179.3(6) . . . . ?
C12 N2 C8 C7 176.9(5) . . . . ?
C12 N2 C8 C9 -0.7(8) . . . . ?
C12 C11 C10 C9 -1.9(9) . . . . ?
C4 C5 C6 N1 175.5(5) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
C7 N1 C6 C5 4.6(9) . . . . ?
C7 N1 C6 C1 -178.5(5) . . . . ?
C7 C8 C9 C10 -176.2(5) . . . . ?
C24 C4 C3 C2 176.6(5) . . . . ?
C24 C4 C5 C6 -176.7(5) . . . . ?
C11 C12 C13 N3 178.7(5) . . . . ?
C15 C14 C19 O4 178.8(5) . . . . ?
C15 C14 C19 C18 -2.1(8) . . . . ?
C3 C2 C20 C22 7.3(8) . . . . ?
C3 C2 C20 C21 126.5(6) . . . . ?
C3 C2 C20 C23 -112.9(6) . . . . ?
C3 C2 C1 O3 177.1(5) . . . . ?
C3 C2 C1 C6 -2.2(7) . . . . ?
C3 C4 C24 C27 124.0(6) . . . . ?
C3 C4 C24 C26 3.9(8) . . . . ?
C3 C4 C24 C25 -116.3(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C5 C4 C24 C27 -59.6(7) . . . . ?
C5 C4 C24 C26 -179.7(5) . . . . ?
C5 C4 C24 C25 60.1(8) . . . . ?
C5 C4 C3 C2 0.2(8) . . . . ?
C8 N2 C12 C11 -1.3(8) . . . . ?
C8 N2 C12 C13 177.8(5) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C17 C18 C32 C35 121.7(6) . . . . ?
C17 C18 C32 C34 2.0(7) . . . . ?
C17 C18 C32 C33 -117.4(6) . . . . ?
C17 C18 C19 O4 -179.5(5) . . . . ?
C17 C18 C19 C14 1.5(8) . . . . ?
C20 C2 C3 C4 -179.1(5) . . . . ?
C20 C2 C1 O3 -2.8(8) . . . . ?
C20 C2 C1 C6 177.9(5) . . . . ?
C32 C18 C17 C16 -178.7(5) . . . . ?
C32 C18 C19 O4 -0.8(8) . . . . ?
C32 C18 C19 C14 -179.8(5) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C1 C2 C20 C22 -172.8(5) . . . . ?
C1 C2 C20 C21 -53.6(7) . . . . ?
C1 C2 C20 C23 67.0(7) . . . . ?
C16 C15 C14 N3 178.5(5) . . . . ?
C16 C15 C14 C19 1.2(9) . . . . ?
C14 N3 C13 C12 -176.0(5) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C14 C15 C16 C28 -179.9(6) . . . . ?
C13 N3 C14 C15 3.1(9) . . . . ?
C13 N3 C14 C19 -179.4(5) . . . . ?
C13 C12 C11 C10 -176.4(5) . . . . ?
C6 N1 C7 C8 -174.3(5) . . . . ?
C19 C18 C17 C16 -0.1(8) . . . . ?
C19 C18 C32 C35 -56.9(6) . . . . ?
C19 C18 C32 C34 -176.6(5) . . . . ?
C19 C18 C32 C33 64.0(6) . . . . ?
C30 C28 C16 C15 5.3(10) . . . . ?
C30 C28 C16 C17 -174.8(6) . . . . ?
C29 C28 C16 C15 -119.8(7) . . . . ?
C29 C28 C16 C17 60.1(8) . . . . ?
C31 C28 C16 C15 122.7(6) . . . . ?
C31 C28 C16 C17 -57.4(8) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.852

# start Validation Reply Form
_vrf_PLAT971_201125_uo2tbupdiop  
;
PROBLEM: Check Calcd Resid. Dens.  1.70A   From C5               6.99 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.07A   From C26              6.47 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.68A   From C1               3.36 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.11A   From C24              3.23 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.61A   From N3               2.96 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.73A   From C11              2.95 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.73A   From C36              2.89 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_201125_uo2tbupdiop  
;
PROBLEM: Check Calcd Resid. Dens.  2.50A    From Cl1            -4.87 eA-3
PROBLEM: Check Calcd Resid. Dens.  2.09A    From C15            -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. 
;
# 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_220127_uo2tbuphipheo_py
_database_code_depnum_ccdc_archive 'CCDC 2238040'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Takeyama'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_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         '2(C34 H44 N2 O5 U), C5 H5 N, [+ solvents]'
_chemical_formula_sum            'C73 H93 N5 O10 U2'
_chemical_formula_weight         1676.58
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H34N3O4U1
_chemical_oxdiff_usercomment     220127_UO2tBuphipheO
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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   28.1839(5)
_cell_length_b                   9.57048(17)
_cell_length_c                   32.7471(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.1297(17)
_cell_angle_gamma                90
_cell_volume                     8764.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13912
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.2630
_cell_measurement_theta_min      1.9490
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    3.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82107
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            48417
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.909
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      113
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00 107.00   0.50  100.00    --   20.00  54.00 150.00  154
  2  ω    -71.00 -37.00   0.50  100.00    --   20.00  54.00  30.00   68
  3  ω     59.00 110.00   0.50  100.00    --   20.00  54.00  30.00  102
  4  ω    -72.00 -44.00   0.50  100.00    --   20.00  54.00-150.00   56
  5  ω    -39.00  34.00   0.50  100.00    --   20.00  54.00-150.00  146
  6  ω     41.00  65.50   0.50  100.00    --   20.00  54.00-150.00   49
  7  ω      1.00 109.00   0.50  100.00    --   20.00  54.00   0.00  216
  8  ω    -69.00 -34.00   0.50  100.00    --   20.00  54.00-120.00   70
  9  ω      2.00  99.00   0.50  100.00    --   20.00  54.00-120.00  194
 10  ω    -65.00 -36.00   0.50  100.00    --   20.00  54.00 120.00   58
 11  ω    -20.00   4.50   0.50  100.00    --   20.00  54.00 120.00   49
 12  ω    -53.00 -28.00   0.50  100.00    --   20.00  54.00 150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0053151000
_diffrn_orient_matrix_UB_12      -0.0016380000
_diffrn_orient_matrix_UB_13      0.0206091000
_diffrn_orient_matrix_UB_21      0.0107220000
_diffrn_orient_matrix_UB_22      -0.0669658000
_diffrn_orient_matrix_UB_23      0.0026592000
_diffrn_orient_matrix_UB_31      0.0223682000
_diffrn_orient_matrix_UB_32      0.0316595000
_diffrn_orient_matrix_UB_33      0.0066888000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.870
_reflns_Friedel_fraction_max     0.719
_reflns_number_gt                17027
_reflns_number_total             23515
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.612(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         23515
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      0.965
_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)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          
'Refined as a 2-component inversion twin.,solvent masking routine in Olex2'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.388(8)
 0.612(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H22A,H22B,H22C} of C22A, {H26D,H26E,H26F} of C26B
 At 1.5 times of:
  {H32A,H32B,H32C} of C32A, {H25D,H25E,H25F} of C25B, {H32D,H32E,H32F} of
  C32B, {H25A,H25B,H25C} of C25A, {H34A,H34B,H34C} of C34A, {H24A,H24B,H24C} of
  C24A, {H28D,H28E,H28F} of C28B, {H21D,H21E,H21F} of C21B, {H33A,H33B,H33C} of
  C33A, {H20D,H20E,H20F} of C20B, {H34D,H34E,H34F} of C34B, {H24D,H24E,H24F} of
  C24B, {H21A,H21B,H21C} of C21A, {H26A,H26B,H26C} of C26A, {H30D,H30E,H30F} of
  C30B, {H33D,H33E,H33F} of C33B, {H29D,H29E,H29F} of C29B, {H20A,H20B,H20C} of
  C20A, {H2A,H2B,H2C} of C2, {H3B,H3C,H3D} of C3, {H29A,H29B,H29C} of C29A,
  {H30A,H30B,H30C} of C30A, {H28A,H28B,H28C} of C28A, {H1A,H1B,H1C} of C1,
  {H22D,H22E,H22F} of C22B
3. Uiso/Uaniso restraints and constraints
Uanis(C25B) = Uanis(C24B) = Uanis(C26B) = Uanis(C23B)
Uanis(O3A) = Uanis(O4A) = Uanis(O2A)
Uanis(C29B) = Uanis(C30B) = Uanis(C28B) = Uanis(C27B)
Uanis(N2B) = Uanis(N1B)
Uanis(C22A) = Uanis(C19A) = Uanis(C20A) = Uanis(C21A)
Uanis(C30A) = Uanis(C2) = Uanis(C29A) = Uanis(C3) = Uanis(C28A) = Uanis(C1) =
Uanis(C27A)
Uanis(C8B) = Uanis(C7B) = Uanis(C12B) = Uanis(C11B) = Uanis(C10B)
Uanis(C6A) = Uanis(C5A) = Uanis(C4A) = Uanis(C3A) = Uanis(C2A) = Uanis(C1A)
Uanis(O1B) = Uanis(O2B) = Uanis(O4B) = Uanis(O3B)
Uanis(C32A) = Uanis(C34A) = Uanis(C31A) = Uanis(C33A)
Uanis(C32B) = Uanis(C31B) = Uanis(C33B) = Uanis(C34B)
Uanis(C39) = Uanis(N3) = Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38)
Uanis(C15B) = Uanis(C16B) = Uanis(C17B) = Uanis(C18B) = Uanis(C13B) =
Uanis(C14B)
Uanis(C17A) = Uanis(C16A) = Uanis(C15A) = Uanis(C14A) = Uanis(C13A) =
Uanis(C18A)
Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C7A)
4. Others
 Fixed Sof: C29A(0.7) H29A(0.7) H29B(0.7) H29C(0.7) C28A(0.7) H28A(0.7)
 H28B(0.7) H28C(0.7) C30A(0.7) H30A(0.7) H30B(0.7) H30C(0.7) C1(0.3) H1A(0.3)
 H1B(0.3) H1C(0.3) C2(0.3) H2A(0.3) H2B(0.3) H2C(0.3) C3(0.3) H3B(0.3) H3C(0.3)
 H3D(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C3A(H3A), C9A(H9A), C10A(H10A), C5A(H5A), C11A(H11A), C14A(H14A),
 C16A(H16A), C12B(H12B), C16B(H16B), C10B(H10B), C14B(H14B), C9B(H9B),
 C3B(H3BA), C5B(H5B), C39(H39), C38(H38), C36(H36), C35(H35), C11B(H11B),
 C37(H37)
5.b Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C22A(H22A,H22B,H22C), C25B(H25D,H25E,H25F), C32B(H32D,
 H32E,H32F), C28B(H28D,H28E,H28F), C24A(H24A,H24B,H24C), C26B(H26D,H26E,H26F),
 C25A(H25A,H25B,H25C), C34A(H34A,H34B,H34C), C21B(H21D,H21E,H21F), C22B(H22D,
 H22E,H22F), C20B(H20D,H20E,H20F), C20A(H20A,H20B,H20C), C33B(H33D,H33E,H33F),
 C21A(H21A,H21B,H21C), C34B(H34D,H34E,H34F), C33A(H33A,H33B,H33C), C24B(H24D,
 H24E,H24F), C26A(H26A,H26B,H26C), C30B(H30D,H30E,H30F), C29B(H29D,H29E,H29F),
 C29A(H29A,H29B,H29C), C28A(H28A,H28B,H28C), C30A(H30A,H30B,H30C), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C3(H3B,H3C,H3D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
U1A U 0.37801(2) 0.66977(4) 0.69908(2) 0.02144(10) Uani 1 1 d . . . . .
O4A O 0.3912(3) 0.6801(10) 0.7689(2) 0.0335(12) Uani 1 1 d . . . . .
O3A O 0.3585(3) 0.7059(8) 0.6309(2) 0.0335(12) Uani 1 1 d . . . . .
O5A O 0.3284(3) 0.8790(9) 0.7048(3) 0.037(2) Uani 1 1 d . . . . .
C31A C 0.4155(5) 0.7603(13) 0.8551(4) 0.0358(16) Uani 1 1 d . . . . .
C18A C 0.4252(4) 0.6153(12) 0.7922(4) 0.0251(11) Uani 1 1 d . . . . .
C12A C 0.4066(4) 0.2146(12) 0.6513(4) 0.0258(11) Uani 1 1 d . . . . .
H12A H 0.396420 0.208953 0.622589 0.031 Uiso 1 1 calc R U . . .
C3A C 0.3666(4) 0.5620(12) 0.5304(3) 0.0265(11) Uani 1 1 d . . . . .
H3A H 0.354284 0.578311 0.502417 0.032 Uiso 1 1 calc R U . . .
C32A C 0.3577(4) 0.7362(14) 0.8504(4) 0.0358(16) Uani 1 1 d . . . . .
H32A H 0.344415 0.746541 0.821493 0.054 Uiso 1 1 calc R U . . .
H32B H 0.343175 0.805533 0.867076 0.054 Uiso 1 1 calc R U . . .
H32C H 0.350856 0.642080 0.859943 0.054 Uiso 1 1 calc R U . . .
C15A C 0.5005(4) 0.4613(12) 0.8376(4) 0.0251(11) Uani 1 1 d . . . . .
C1A C 0.3677(4) 0.6232(12) 0.6003(4) 0.0265(11) Uani 1 1 d . . . . .
C19A C 0.3305(5) 0.7940(15) 0.5465(4) 0.0396(17) Uani 1 1 d . . . . .
C9A C 0.4392(4) 0.2232(12) 0.7363(4) 0.0258(11) Uani 1 1 d . . . . .
H9A H 0.449746 0.222412 0.765027 0.031 Uiso 1 1 calc R U . . .
C13A C 0.4480(4) 0.5023(11) 0.7742(3) 0.0251(11) Uani 1 1 d . . . . .
C10A C 0.4318(4) 0.0979(12) 0.7141(3) 0.0258(11) Uani 1 1 d . . . . .
H10A H 0.438408 0.012001 0.728225 0.031 Uiso 1 1 calc R U . . .
C5A C 0.4076(4) 0.4153(13) 0.5791(3) 0.0265(11) Uani 1 1 d . . . . .
H5A H 0.427419 0.336399 0.585967 0.032 Uiso 1 1 calc R U . . .
C11A C 0.4148(4) 0.0946(12) 0.6717(3) 0.0258(11) Uani 1 1 d . . . . .
H11A H 0.409341 0.007830 0.657784 0.031 Uiso 1 1 calc R U . . .
C14A C 0.4856(4) 0.4342(12) 0.7969(3) 0.0251(11) Uani 1 1 d . . . . .
H14A H 0.502065 0.364490 0.783530 0.030 Uiso 1 1 calc R U . . .
C22A C 0.3163(5) 0.8124(15) 0.5009(4) 0.0396(17) Uani 1 1 d . . . . .
H22A H 0.295230 0.735518 0.490498 0.047 Uiso 1 1 calc R U . . .
H22B H 0.344992 0.812144 0.486827 0.047 Uiso 1 1 calc R U . . .
H22C H 0.299431 0.901430 0.495868 0.047 Uiso 1 1 calc R U . . .
C17A C 0.4392(4) 0.6481(12) 0.8344(3) 0.0251(11) Uani 1 1 d . . . . .
C16A C 0.4764(4) 0.5685(11) 0.8550(4) 0.0251(11) Uani 1 1 d . . . . .
H16A H 0.485992 0.589489 0.883160 0.030 Uiso 1 1 calc R U . . .
C2A C 0.3547(4) 0.6611(14) 0.5590(3) 0.0265(11) Uani 1 1 d . . . . .
C27A C 0.5433(5) 0.3816(15) 0.8614(4) 0.050(3) Uani 1 1 d . . . . .
U1B U 0.23561(2) 0.53682(4) 0.37939(2) 0.02055(10) Uani 1 1 d . . . . .
C25B C 0.0986(6) 0.7286(18) 0.5733(5) 0.068(3) Uani 1 1 d . . . . .
H25D H 0.082949 0.643662 0.561621 0.102 Uiso 1 1 calc R U . . .
H25E H 0.077169 0.777184 0.590005 0.102 Uiso 1 1 calc R U . . .
H25F H 0.128246 0.703608 0.590644 0.102 Uiso 1 1 calc R U . . .
O4B O 0.3044(3) 0.5150(8) 0.3481(2) 0.0303(10) Uani 1 1 d . . . . .
O5B O 0.2045(3) 0.3241(9) 0.3438(3) 0.043(2) Uani 1 1 d . . . . .
N1B N 0.2139(3) 0.7317(9) 0.4257(3) 0.0190(14) Uani 1 1 d . . . . .
O3B O 0.1657(3) 0.5007(8) 0.4073(2) 0.0303(10) Uani 1 1 d . . . . .
C8B C 0.2773(4) 0.8590(12) 0.4040(3) 0.0239(12) Uani 1 1 d . . . . .
C17B C 0.3907(4) 0.5366(16) 0.3503(3) 0.0295(11) Uani 1 1 d . . . . .
C15B C 0.4252(4) 0.7415(14) 0.3905(4) 0.0295(11) Uani 1 1 d . . . . .
N2B N 0.2944(3) 0.7331(10) 0.3929(3) 0.0190(14) Uani 1 1 d . . . . .
C1B C 0.1507(4) 0.5769(12) 0.4365(4) 0.030(3) Uani 1 1 d . . . . .
C12B C 0.2127(4) 0.9895(12) 0.4296(4) 0.0239(12) Uani 1 1 d . . . . .
H12B H 0.181747 0.991261 0.438254 0.029 Uiso 1 1 calc R U . . .
C2B C 0.1133(4) 0.5307(14) 0.4580(3) 0.024(2) Uani 1 1 d . . . . .
C31B C 0.3959(5) 0.4081(16) 0.3248(5) 0.050(2) Uani 1 1 d . . . . .
C32B C 0.3648(5) 0.4245(16) 0.2816(5) 0.050(2) Uani 1 1 d . . . . .
H32D H 0.331385 0.441931 0.285656 0.075 Uiso 1 1 calc R U . . .
H32E H 0.366712 0.338552 0.265656 0.075 Uiso 1 1 calc R U . . .
H32F H 0.376804 0.503147 0.266766 0.075 Uiso 1 1 calc R U . . .
C4B C 0.1242(4) 0.7415(13) 0.5022(4) 0.029(3) Uani 1 1 d . . . . .
C6B C 0.1759(4) 0.7048(11) 0.4473(3) 0.021(3) Uani 1 1 d . . . . .
C18B C 0.3442(4) 0.5827(13) 0.3605(4) 0.0295(11) Uani 1 1 d . . . . .
C13B C 0.3392(4) 0.7044(13) 0.3830(4) 0.0295(11) Uani 1 1 d . . . . .
C16B C 0.4281(4) 0.6274(13) 0.3655(4) 0.0295(11) Uani 1 1 d . . . . .
H16B H 0.458682 0.607465 0.357654 0.035 Uiso 1 1 calc R U . . .
C10B C 0.2823(4) 1.1091(13) 0.4089(3) 0.0239(12) Uani 1 1 d . . . . .
H10B H 0.299132 1.193747 0.405900 0.029 Uiso 1 1 calc R U . . .
C27B C 0.4696(7) 0.820(2) 0.4081(6) 0.076(3) Uani 1 1 d . . . . .
C28B C 0.4612(6) 0.921(2) 0.4412(6) 0.076(3) Uani 1 1 d . . . . .
H28D H 0.447596 1.007583 0.428654 0.114 Uiso 1 1 calc R U . . .
H28E H 0.491556 0.941906 0.458057 0.114 Uiso 1 1 calc R U . . .
H28F H 0.438835 0.880328 0.458526 0.114 Uiso 1 1 calc R U . . .
C14B C 0.3808(4) 0.7801(13) 0.3995(4) 0.0295(11) Uani 1 1 d . . . . .
H14B H 0.377721 0.857952 0.417012 0.035 Uiso 1 1 calc R U . . .
C9B C 0.2999(4) 0.9900(12) 0.3979(4) 0.029(3) Uani 1 1 d . . . . .
H9B H 0.328562 0.990596 0.385458 0.034 Uiso 1 1 calc R U . . .
C3B C 0.1009(4) 0.6208(13) 0.4891(4) 0.029(3) Uani 1 1 d . . . . .
H3BA H 0.073815 0.595532 0.502110 0.035 Uiso 1 1 calc R U . . .
C5B C 0.1620(4) 0.7799(12) 0.4813(4) 0.024(3) Uani 1 1 d . . . . .
H5B H 0.179590 0.861387 0.490120 0.029 Uiso 1 1 calc R U . . .
C23A C 0.4077(5) 0.3497(14) 0.5028(5) 0.048(4) Uani 1 1 d . . . . .
C24A C 0.3631(5) 0.2771(16) 0.4820(5) 0.054(4) Uani 1 1 d . . . . .
H24A H 0.342701 0.345402 0.465912 0.081 Uiso 1 1 calc R U . . .
H24B H 0.345496 0.235753 0.503029 0.081 Uiso 1 1 calc R U . . .
H24C H 0.372340 0.203518 0.463779 0.081 Uiso 1 1 calc R U . . .
C39 C 0.2383(6) 0.0958(18) 0.3081(5) 0.0566(17) Uani 1 1 d . . . . .
H39 H 0.219706 0.160919 0.321260 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2304(6) -0.0350(17) 0.3098(5) 0.0566(17) Uani 1 1 d . . . . .
H38 H 0.203360 -0.064554 0.322212 0.068 Uiso 1 1 calc R U . . .
N3 N 0.2717(5) 0.1362(14) 0.2885(4) 0.0566(17) Uani 1 1 d . . . . .
C36 C 0.2973(6) -0.0949(18) 0.2722(5) 0.0566(17) Uani 1 1 d . . . . .
H36 H 0.318378 -0.157028 0.260805 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3010(6) 0.0545(18) 0.2686(4) 0.0566(17) Uani 1 1 d . . . . .
H35 H 0.323448 0.095014 0.252714 0.068 Uiso 1 1 calc R U . . .
C26B C 0.1472(6) 0.9462(18) 0.5564(5) 0.068(3) Uani 1 1 d . . . . .
H26D H 0.155340 1.005952 0.533968 0.082 Uiso 1 1 calc R U . . .
H26E H 0.176330 0.902636 0.570198 0.082 Uiso 1 1 calc R U . . .
H26F H 0.132308 1.002950 0.576235 0.082 Uiso 1 1 calc R U . . .
C7B C 0.2333(4) 0.8591(12) 0.4207(3) 0.0239(12) Uani 1 1 d . . . . .
C6A C 0.3934(4) 0.4977(12) 0.6104(3) 0.0265(11) Uani 1 1 d . . . . .
C25A C 0.4336(5) 0.4435(14) 0.4727(4) 0.042(4) Uani 1 1 d . . . . .
H25A H 0.442249 0.386066 0.449964 0.062 Uiso 1 1 calc R U . . .
H25B H 0.462608 0.483917 0.487750 0.062 Uiso 1 1 calc R U . . .
H25C H 0.412114 0.518656 0.461724 0.062 Uiso 1 1 calc R U . . .
C34A C 0.4235(5) 0.8999(13) 0.8329(4) 0.0358(16) Uani 1 1 d . . . . .
H34A H 0.421550 0.883550 0.803237 0.054 Uiso 1 1 calc R U . . .
H34B H 0.455195 0.937135 0.843127 0.054 Uiso 1 1 calc R U . . .
H34C H 0.398928 0.967257 0.838457 0.054 Uiso 1 1 calc R U . . .
C21B C 0.0670(5) 0.3821(16) 0.4020(5) 0.049(4) Uani 1 1 d . . . . .
H21D H 0.041064 0.450513 0.397036 0.074 Uiso 1 1 calc R U . . .
H21E H 0.054379 0.288171 0.395650 0.074 Uiso 1 1 calc R U . . .
H21F H 0.091794 0.403562 0.384482 0.074 Uiso 1 1 calc R U . . .
C22B C 0.0472(5) 0.3617(18) 0.4706(4) 0.052(4) Uani 1 1 d . . . . .
H22D H 0.056801 0.381591 0.499815 0.079 Uiso 1 1 calc R U . . .
H22E H 0.037379 0.263712 0.467305 0.079 Uiso 1 1 calc R U . . .
H22F H 0.020366 0.422327 0.460169 0.079 Uiso 1 1 calc R U . . .
C20B C 0.1263(4) 0.2755(14) 0.4569(5) 0.050(4) Uani 1 1 d . . . . .
H20D H 0.146834 0.271274 0.434955 0.075 Uiso 1 1 calc R U . . .
H20E H 0.110573 0.184901 0.459226 0.075 Uiso 1 1 calc R U . . .
H20F H 0.145672 0.297639 0.483079 0.075 Uiso 1 1 calc R U . . .
C20A C 0.2817(4) 0.8005(15) 0.5630(4) 0.0396(17) Uani 1 1 d . . . . .
H20A H 0.274568 0.897442 0.569621 0.059 Uiso 1 1 calc R U . . .
H20B H 0.282752 0.742964 0.587848 0.059 Uiso 1 1 calc R U . . .
H20C H 0.256835 0.765073 0.541991 0.059 Uiso 1 1 calc R U . . .
C4A C 0.3935(4) 0.4459(12) 0.5381(4) 0.0265(11) Uani 1 1 d . . . . .
C33B C 0.3797(5) 0.2802(15) 0.3470(5) 0.050(2) Uani 1 1 d . . . . .
H33D H 0.396769 0.276640 0.374971 0.075 Uiso 1 1 calc R U . . .
H33E H 0.386662 0.195616 0.332022 0.075 Uiso 1 1 calc R U . . .
H33F H 0.345217 0.286215 0.348437 0.075 Uiso 1 1 calc R U . . .
C21A C 0.3616(5) 0.9230(14) 0.5641(4) 0.0396(17) Uani 1 1 d . . . . .
H21A H 0.392258 0.922297 0.552904 0.059 Uiso 1 1 calc R U . . .
H21B H 0.367251 0.916913 0.594161 0.059 Uiso 1 1 calc R U . . .
H21C H 0.344471 1.009836 0.556059 0.059 Uiso 1 1 calc R U . . .
C19B C 0.0884(4) 0.3885(14) 0.4470(4) 0.033(3) Uani 1 1 d . . . . .
C11B C 0.2362(4) 1.1107(12) 0.4261(3) 0.0239(12) Uani 1 1 d . . . . .
H11B H 0.223219 1.196145 0.434449 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2599(6) -0.1430(17) 0.2939(5) 0.0566(17) Uani 1 1 d . . . . .
H37 H 0.254331 -0.239686 0.297819 0.068 Uiso 1 1 calc R U . . .
C34B C 0.4483(5) 0.3788(16) 0.3180(5) 0.050(2) Uani 1 1 d . . . . .
H34D H 0.458339 0.446606 0.298366 0.075 Uiso 1 1 calc R U . . .
H34E H 0.450802 0.284105 0.307117 0.075 Uiso 1 1 calc R U . . .
H34F H 0.468941 0.387204 0.344274 0.075 Uiso 1 1 calc R U . . .
C23B C 0.1103(7) 0.826(2) 0.5379(5) 0.068(3) Uani 1 1 d . . . . .
N2A N 0.4293(3) 0.4740(9) 0.7324(3) 0.023(2) Uani 1 1 d . . . . .
C8A C 0.4302(4) 0.3531(13) 0.7144(4) 0.0258(11) Uani 1 1 d . . . . .
N1A N 0.4022(3) 0.4739(10) 0.6537(3) 0.022(2) Uani 1 1 d . . . . .
C33A C 0.4303(5) 0.7768(14) 0.9008(4) 0.0358(16) Uani 1 1 d . . . . .
H33A H 0.422179 0.871028 0.909304 0.054 Uiso 1 1 calc R U . . .
H33B H 0.464909 0.762400 0.906888 0.054 Uiso 1 1 calc R U . . .
H33C H 0.413508 0.707671 0.915734 0.054 Uiso 1 1 calc R U . . .
C24B C 0.0645(6) 0.9006(19) 0.5217(5) 0.068(3) Uani 1 1 d . . . . .
H24D H 0.069103 0.951250 0.496498 0.102 Uiso 1 1 calc R U . . .
H24E H 0.056063 0.966887 0.542468 0.102 Uiso 1 1 calc R U . . .
H24F H 0.038794 0.832096 0.515745 0.102 Uiso 1 1 calc R U . . .
C26A C 0.4413(5) 0.2330(14) 0.5186(4) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.425177 0.170761 0.536221 0.055 Uiso 1 1 calc R U . . .
H26B H 0.469877 0.272722 0.534435 0.055 Uiso 1 1 calc R U . . .
H26C H 0.450590 0.179822 0.495230 0.055 Uiso 1 1 calc R U . . .
C7A C 0.4116(4) 0.3481(12) 0.6686(4) 0.0258(11) Uani 1 1 d . . . . .
O1B O 0.2050(3) 0.6304(8) 0.3366(2) 0.0303(10) Uani 1 1 d . . . . .
O1A O 0.3261(3) 0.5652(9) 0.7020(2) 0.028(2) Uani 1 1 d . . . . .
O2B O 0.2659(3) 0.4462(8) 0.4225(3) 0.0303(10) Uani 1 1 d . . . . .
O2A O 0.4295(3) 0.7674(9) 0.6961(3) 0.0335(12) Uani 1 1 d . . . . .
C30B C 0.4912(6) 0.893(2) 0.3700(6) 0.076(3) Uani 1 1 d . . . . .
H30D H 0.495901 0.822057 0.349314 0.114 Uiso 1 1 calc R U . . .
H30E H 0.521858 0.936799 0.379877 0.114 Uiso 1 1 calc R U . . .
H30F H 0.468774 0.964057 0.357787 0.114 Uiso 1 1 calc R U . . .
C29B C 0.5071(6) 0.7290(19) 0.4297(6) 0.076(3) Uani 1 1 d . . . . .
H29D H 0.492237 0.657989 0.445558 0.114 Uiso 1 1 calc R U . . .
H29E H 0.529172 0.785659 0.448439 0.114 Uiso 1 1 calc R U . . .
H29F H 0.524818 0.683159 0.409542 0.114 Uiso 1 1 calc R U . . .
C29A C 0.5512(8) 0.414(2) 0.9075(6) 0.050(3) Uani 0.7 1 d . . P A 1
H29A H 0.532826 0.497773 0.913063 0.075 Uiso 0.7 1 calc R U P A 1
H29B H 0.585260 0.431374 0.916107 0.075 Uiso 0.7 1 calc R U P A 1
H29C H 0.540521 0.335016 0.922965 0.075 Uiso 0.7 1 calc R U P A 1
C28A C 0.5283(8) 0.228(2) 0.8582(7) 0.050(3) Uani 0.7 1 d . . P A 1
H28A H 0.499934 0.214079 0.872375 0.075 Uiso 0.7 1 calc R U P A 1
H28B H 0.554446 0.169343 0.871122 0.075 Uiso 0.7 1 calc R U P A 1
H28C H 0.520741 0.202117 0.829207 0.075 Uiso 0.7 1 calc R U P A 1
C30A C 0.5900(7) 0.390(2) 0.8439(6) 0.050(3) Uani 0.7 1 d . . P A 1
H30A H 0.584045 0.414009 0.814628 0.075 Uiso 0.7 1 calc R U P A 1
H30B H 0.606184 0.298906 0.846978 0.075 Uiso 0.7 1 calc R U P A 1
H30C H 0.610319 0.461241 0.858595 0.075 Uiso 0.7 1 calc R U P A 1
C1 C 0.5708(18) 0.288(5) 0.8353(15) 0.050(3) Uani 0.3 1 d . . P A 2
H1A H 0.550326 0.210026 0.824597 0.075 Uiso 0.3 1 calc R U P A 2
H1B H 0.599207 0.251201 0.852198 0.075 Uiso 0.3 1 calc R U P A 2
H1C H 0.580549 0.341758 0.812338 0.075 Uiso 0.3 1 calc R U P A 2
C2 C 0.5748(18) 0.484(5) 0.8882(15) 0.050(3) Uani 0.3 1 d . . P A 2
H2A H 0.559653 0.506779 0.912674 0.075 Uiso 0.3 1 calc R U P A 2
H2B H 0.579058 0.568977 0.872519 0.075 Uiso 0.3 1 calc R U P A 2
H2C H 0.606086 0.440662 0.896600 0.075 Uiso 0.3 1 calc R U P A 2
C3 C 0.5219(19) 0.267(5) 0.8928(15) 0.050(3) Uani 0.3 1 d . . P A 2
H3B H 0.547353 0.239328 0.914482 0.075 Uiso 0.3 1 calc R U P A 2
H3C H 0.510216 0.183750 0.877070 0.075 Uiso 0.3 1 calc R U P A 2
H3D H 0.495534 0.309160 0.905295 0.075 Uiso 0.3 1 calc R U P A 2


_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
U1A O4A 2.271(7) . ?
U1A O3A 2.259(8) . ?
U1A O5A 2.463(9) . ?
U1A N2A 2.529(8) . ?
U1A N1A 2.537(10) . ?
U1A O1A 1.786(7) . ?
U1A O2A 1.739(9) . ?
O4A C18A 1.306(13) . ?
O3A C1A 1.326(14) . ?
C31A C32A 1.634(18) . ?
C31A C17A 1.473(17) . ?
C31A C34A 1.551(18) . ?
C31A C33A 1.510(17) . ?
C18A C13A 1.421(16) . ?
C18A C17A 1.425(15) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.334(15) . ?
C12A C7A 1.397(16) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.404(17) . ?
C3A C4A 1.351(15) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C15A C14A 1.374(15) . ?
C15A C16A 1.391(15) . ?
C15A C27A 1.551(16) . ?
C1A C2A 1.403(14) . ?
C1A C6A 1.420(15) . ?
C19A C22A 1.507(17) . ?
C19A C2A 1.477(18) . ?
C19A C20A 1.539(19) . ?
C19A C21A 1.580(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.404(15) . ?
C9A C8A 1.443(15) . ?
C13A C14A 1.379(14) . ?
C13A N2A 1.431(14) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.414(15) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.392(17) . ?
C5A C4A 1.383(15) . ?
C11A H11A 0.9500 . ?
C14A H14A 0.9500 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C17A C16A 1.401(14) . ?
C16A H16A 0.9500 . ?
C27A C29A 1.53(2) . ?
C27A C28A 1.53(2) . ?
C27A C30A 1.50(3) . ?
C27A C1 1.52(5) . ?
C27A C2 1.52(5) . ?
C27A C3 1.67(5) . ?
U1B O4B 2.312(8) . ?
U1B O5B 2.454(9) . ?
U1B N1B 2.527(9) . ?
U1B O3B 2.298(8) . ?
U1B N2B 2.507(9) . ?
U1B O1B 1.792(8) . ?
U1B O2B 1.782(8) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25B C23B 1.56(2) . ?
O4B C18B 1.315(13) . ?
N1B C6B 1.380(14) . ?
N1B C7B 1.354(14) . ?
O3B C1B 1.312(13) . ?
C8B N2B 1.365(14) . ?
C8B C9B 1.431(16) . ?
C8B C7B 1.416(16) . ?
C17B C31B 1.505(19) . ?
C17B C18B 1.460(15) . ?
C17B C16B 1.409(16) . ?
C15B C16B 1.372(16) . ?
C15B C27B 1.51(2) . ?
C15B C14B 1.372(16) . ?
N2B C13B 1.370(14) . ?
C1B C2B 1.408(16) . ?
C1B C6B 1.438(16) . ?
C12B H12B 0.9500 . ?
C12B C7B 1.422(15) . ?
C12B C11B 1.347(15) . ?
C2B C3B 1.412(16) . ?
C2B C19B 1.554(17) . ?
C31B C32B 1.58(2) . ?
C31B C33B 1.52(2) . ?
C31B C34B 1.546(19) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C4B C3B 1.371(17) . ?
C4B C5B 1.387(17) . ?
C4B C23B 1.51(2) . ?
C6B C5B 1.419(15) . ?
C18B C13B 1.393(16) . ?
C13B C14B 1.426(16) . ?
C16B H16B 0.9500 . ?
C10B H10B 0.9500 . ?
C10B C9B 1.310(15) . ?
C10B C11B 1.480(16) . ?
C27B C28B 1.49(3) . ?
C27B C30B 1.61(3) . ?
C27B C29B 1.48(2) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C14B H14B 0.9500 . ?
C9B H9B 0.9500 . ?
C3B H3BA 0.9500 . ?
C5B H5B 0.9500 . ?
C23A C24A 1.519(19) . ?
C23A C25A 1.58(2) . ?
C23A C4A 1.568(19) . ?
C23A C26A 1.514(17) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.274(19) . ?
C39 N3 1.267(19) . ?
C38 H38 0.9500 . ?
C38 C37 1.46(2) . ?
N3 C35 1.359(19) . ?
C36 H36 0.9500 . ?
C36 C35 1.44(2) . ?
C36 C37 1.42(2) . ?
C35 H35 0.9500 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C26B C23B 1.62(2) . ?
C6A N1A 1.429(14) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C21B C19B 1.520(18) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C22B C19B 1.496(18) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C20B C19B 1.526(18) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C11B H11B 0.9500 . ?
C37 H37 0.9500 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C23B C24B 1.51(2) . ?
N2A C8A 1.301(14) . ?
C8A C7A 1.524(16) . ?
N1A C7A 1.314(14) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 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
O4A U1A O5A 84.9(3) . . ?
O4A U1A N2A 65.5(3) . . ?
O4A U1A N1A 126.8(3) . . ?
O3A U1A O4A 167.7(3) . . ?
O3A U1A O5A 83.1(3) . . ?
O3A U1A N2A 126.6(3) . . ?
O3A U1A N1A 65.5(3) . . ?
O5A U1A N2A 150.3(3) . . ?
O5A U1A N1A 147.3(3) . . ?
N2A U1A N1A 61.6(3) . . ?
O1A U1A O4A 90.2(3) . . ?
O1A U1A O3A 92.2(3) . . ?
O1A U1A O5A 88.5(3) . . ?
O1A U1A N2A 89.4(3) . . ?
O1A U1A N1A 84.2(3) . . ?
O2A U1A O4A 90.0(3) . . ?
O2A U1A O3A 87.9(3) . . ?
O2A U1A O5A 93.1(3) . . ?
O2A U1A N2A 89.2(3) . . ?
O2A U1A N1A 94.4(3) . . ?
O2A U1A O1A 178.4(4) . . ?
C18A O4A U1A 125.7(8) . . ?
C1A O3A U1A 127.5(7) . . ?
C17A C31A C32A 110.9(10) . . ?
C17A C31A C34A 108.2(11) . . ?
C17A C31A C33A 116.6(11) . . ?
C34A C31A C32A 106.2(10) . . ?
C33A C31A C32A 104.9(11) . . ?
C33A C31A C34A 109.6(10) . . ?
O4A C18A C13A 117.2(10) . . ?
O4A C18A C17A 123.8(11) . . ?
C13A C18A C17A 118.9(10) . . ?
C11A C12A H12A 117.2 . . ?
C11A C12A C7A 125.5(11) . . ?
C7A C12A H12A 117.2 . . ?
C2A C3A H3A 116.4 . . ?
C4A C3A H3A 116.4 . . ?
C4A C3A C2A 127.2(11) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C14A C15A C16A 115.4(10) . . ?
C14A C15A C27A 121.4(11) . . ?
C16A C15A C27A 123.1(11) . . ?
O3A C1A C2A 121.4(11) . . ?
O3A C1A C6A 118.1(10) . . ?
C2A C1A C6A 120.4(12) . . ?
C22A C19A C20A 101.7(10) . . ?
C22A C19A C21A 109.7(11) . . ?
C2A C19A C22A 115.6(12) . . ?
C2A C19A C20A 109.8(12) . . ?
C2A C19A C21A 110.8(10) . . ?
C20A C19A C21A 108.6(12) . . ?
C10A C9A H9A 120.9 . . ?
C10A C9A C8A 118.2(10) . . ?
C8A C9A H9A 120.9 . . ?
C18A C13A N2A 114.0(9) . . ?
C14A C13A C18A 119.6(10) . . ?
C14A C13A N2A 126.3(10) . . ?
C9A C10A H10A 118.7 . . ?
C9A C10A C11A 122.6(11) . . ?
C11A C10A H10A 118.7 . . ?
C6A C5A H5A 119.3 . . ?
C4A C5A H5A 119.3 . . ?
C4A C5A C6A 121.4(11) . . ?
C12A C11A C10A 119.3(11) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C15A C14A C13A 123.8(11) . . ?
C15A C14A H14A 118.1 . . ?
C13A C14A H14A 118.1 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C18A C17A C31A 121.4(10) . . ?
C16A C17A C31A 121.9(11) . . ?
C16A C17A C18A 116.6(10) . . ?
C15A C16A C17A 125.4(11) . . ?
C15A C16A H16A 117.3 . . ?
C17A C16A H16A 117.3 . . ?
C3A C2A C19A 122.4(10) . . ?
C1A C2A C3A 114.5(11) . . ?
C1A C2A C19A 123.1(12) . . ?
C15A C27A C3 108(2) . . ?
C29A C27A C15A 113.8(13) . . ?
C28A C27A C15A 104.3(12) . . ?
C28A C27A C29A 105.6(16) . . ?
C30A C27A C15A 116.5(13) . . ?
C30A C27A C29A 109.9(15) . . ?
C30A C27A C28A 105.8(16) . . ?
C1 C27A C15A 115.3(19) . . ?
C1 C27A C2 114(3) . . ?
C1 C27A C3 102(3) . . ?
C2 C27A C15A 109.6(19) . . ?
C2 C27A C3 107(3) . . ?
O4B U1B O5B 89.1(3) . . ?
O4B U1B N1B 127.7(3) . . ?
O4B U1B N2B 64.8(3) . . ?
O5B U1B N1B 143.0(3) . . ?
O5B U1B N2B 153.5(3) . . ?
O3B U1B O4B 165.9(3) . . ?
O3B U1B O5B 77.9(3) . . ?
O3B U1B N1B 65.7(3) . . ?
O3B U1B N2B 128.5(3) . . ?
N2B U1B N1B 62.9(3) . . ?
O1B U1B O4B 92.7(3) . . ?
O1B U1B O5B 86.2(3) . . ?
O1B U1B N1B 88.4(3) . . ?
O1B U1B O3B 91.9(3) . . ?
O1B U1B N2B 90.4(3) . . ?
O2B U1B O4B 87.8(3) . . ?
O2B U1B O5B 94.6(3) . . ?
O2B U1B N1B 90.7(3) . . ?
O2B U1B O3B 87.8(3) . . ?
O2B U1B N2B 89.1(3) . . ?
O2B U1B O1B 179.1(4) . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
C18B O4B U1B 123.2(7) . . ?
C6B N1B U1B 115.5(7) . . ?
C7B N1B U1B 117.4(7) . . ?
C7B N1B C6B 125.5(9) . . ?
C1B O3B U1B 125.2(7) . . ?
N2B C8B C9B 123.9(11) . . ?
N2B C8B C7B 117.4(10) . . ?
C7B C8B C9B 118.7(11) . . ?
C18B C17B C31B 121.8(11) . . ?
C16B C17B C31B 125.5(11) . . ?
C16B C17B C18B 112.7(12) . . ?
C16B C15B C27B 121.0(13) . . ?
C14B C15B C16B 117.8(12) . . ?
C14B C15B C27B 121.2(13) . . ?
C8B N2B U1B 117.4(7) . . ?
C8B N2B C13B 127.4(10) . . ?
C13B N2B U1B 114.6(7) . . ?
O3B C1B C2B 121.2(11) . . ?
O3B C1B C6B 117.3(11) . . ?
C2B C1B C6B 121.4(11) . . ?
C7B C12B H12B 119.3 . . ?
C11B C12B H12B 119.3 . . ?
C11B C12B C7B 121.4(11) . . ?
C1B C2B C3B 116.0(11) . . ?
C1B C2B C19B 120.2(10) . . ?
C3B C2B C19B 123.8(10) . . ?
C17B C31B C32B 109.6(12) . . ?
C17B C31B C33B 109.5(12) . . ?
C17B C31B C34B 112.9(12) . . ?
C33B C31B C32B 110.0(13) . . ?
C33B C31B C34B 105.7(12) . . ?
C34B C31B C32B 109.0(12) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C3B C4B C5B 115.8(12) . . ?
C3B C4B C23B 122.3(13) . . ?
C5B C4B C23B 121.9(13) . . ?
N1B C6B C1B 115.1(10) . . ?
N1B C6B C5B 127.9(10) . . ?
C5B C6B C1B 116.7(11) . . ?
O4B C18B C17B 122.3(11) . . ?
O4B C18B C13B 116.0(10) . . ?
C13B C18B C17B 121.7(11) . . ?
N2B C13B C18B 116.6(10) . . ?
N2B C13B C14B 123.1(11) . . ?
C18B C13B C14B 119.6(11) . . ?
C17B C16B H16B 116.4 . . ?
C15B C16B C17B 127.2(11) . . ?
C15B C16B H16B 116.4 . . ?
C9B C10B H10B 120.2 . . ?
C9B C10B C11B 119.5(11) . . ?
C11B C10B H10B 120.2 . . ?
C15B C27B C30B 107.0(14) . . ?
C28B C27B C15B 113.5(15) . . ?
C28B C27B C30B 112.9(16) . . ?
C29B C27B C15B 113.6(15) . . ?
C29B C27B C28B 101.7(16) . . ?
C29B C27B C30B 108.1(16) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C15B C14B C13B 120.6(12) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C8B C9B H9B 118.9 . . ?
C10B C9B C8B 122.3(11) . . ?
C10B C9B H9B 118.9 . . ?
C2B C3B H3BA 117.0 . . ?
C4B C3B C2B 126.0(12) . . ?
C4B C3B H3BA 117.0 . . ?
C4B C5B C6B 123.9(11) . . ?
C4B C5B H5B 118.1 . . ?
C6B C5B H5B 118.1 . . ?
C24A C23A C25A 113.7(12) . . ?
C24A C23A C4A 109.0(12) . . ?
C4A C23A C25A 107.8(11) . . ?
C26A C23A C24A 105.3(11) . . ?
C26A C23A C25A 108.3(12) . . ?
C26A C23A C4A 112.8(11) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C38 C39 H39 121.1 . . ?
N3 C39 H39 121.1 . . ?
N3 C39 C38 117.8(18) . . ?
C39 C38 H38 117.6 . . ?
C39 C38 C37 124.7(18) . . ?
C37 C38 H38 117.6 . . ?
C39 N3 C35 127.0(15) . . ?
C35 C36 H36 122.3 . . ?
C37 C36 H36 122.3 . . ?
C37 C36 C35 115.5(16) . . ?
N3 C35 C36 118.5(15) . . ?
N3 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
N1B C7B C8B 115.6(10) . . ?
N1B C7B C12B 125.8(11) . . ?
C8B C7B C12B 118.6(11) . . ?
C1A C6A N1A 112.8(11) . . ?
C5A C6A C1A 119.5(10) . . ?
C5A C6A N1A 127.7(10) . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C3A C4A C5A 116.3(12) . . ?
C3A C4A C23A 122.2(10) . . ?
C5A C4A C23A 121.5(11) . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C21B C19B C2B 111.9(11) . . ?
C21B C19B C20B 111.2(12) . . ?
C22B C19B C2B 112.8(11) . . ?
C22B C19B C21B 104.7(10) . . ?
C22B C19B C20B 109.6(12) . . ?
C20B C19B C2B 106.7(9) . . ?
C12B C11B C10B 119.2(11) . . ?
C12B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
C38 C37 H37 122.0 . . ?
C36 C37 C38 116.1(15) . . ?
C36 C37 H37 122.0 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C25B C23B C26B 109.5(14) . . ?
C4B C23B C25B 110.7(14) . . ?
C4B C23B C26B 117.0(14) . . ?
C24B C23B C25B 107.1(15) . . ?
C24B C23B C4B 105.8(14) . . ?
C24B C23B C26B 106.1(15) . . ?
C13A N2A U1A 113.3(7) . . ?
C8A N2A U1A 120.3(7) . . ?
C8A N2A C13A 125.3(9) . . ?
C9A C8A C7A 118.7(10) . . ?
N2A C8A C9A 123.5(11) . . ?
N2A C8A C7A 116.8(10) . . ?
C6A N1A U1A 115.9(7) . . ?
C7A N1A U1A 121.1(8) . . ?
C7A N1A C6A 121.2(10) . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C12A C7A C8A 115.7(10) . . ?
N1A C7A C12A 132.9(11) . . ?
N1A C7A C8A 111.4(10) . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27A C1 H1A 109.5 . . ?
C27A C1 H1B 109.5 . . ?
C27A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27A C2 H2A 109.5 . . ?
C27A C2 H2B 109.5 . . ?
C27A C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C27A C3 H3B 109.5 . . ?
C27A C3 H3C 109.5 . . ?
C27A C3 H3D 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 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
U1A O4A C18A C13A -17.3(15) . . . . ?
U1A O4A C18A C17A 165.2(9) . . . . ?
U1A O3A C1A C2A -177.8(8) . . . . ?
U1A O3A C1A C6A -1.2(15) . . . . ?
U1A N2A C8A C9A -151.0(9) . . . . ?
U1A N2A C8A C7A 17.1(14) . . . . ?
U1A N1A C7A C12A 149.5(12) . . . . ?
U1A N1A C7A C8A -28.4(12) . . . . ?
O4A C18A C13A C14A 177.1(11) . . . . ?
O4A C18A C13A N2A -1.0(15) . . . . ?
O4A C18A C17A C31A 0.0(18) . . . . ?
O4A C18A C17A C16A -179.9(11) . . . . ?
O3A C1A C2A C3A -179.5(10) . . . . ?
O3A C1A C2A C19A 0.2(18) . . . . ?
O3A C1A C6A C5A -173.9(10) . . . . ?
O3A C1A C6A N1A 5.1(15) . . . . ?
C31A C17A C16A C15A -179.9(11) . . . . ?
C18A C13A C14A C15A 5.4(18) . . . . ?
C18A C13A N2A U1A 15.1(12) . . . . ?
C18A C13A N2A C8A -153.0(11) . . . . ?
C18A C17A C16A C15A 0.0(17) . . . . ?
C32A C31A C17A C18A 54.8(15) . . . . ?
C32A C31A C17A C16A -125.4(12) . . . . ?
C1A C6A N1A U1A -6.2(12) . . . . ?
C1A C6A N1A C7A 158.6(10) . . . . ?
C9A C10A C11A C12A 1.8(18) . . . . ?
C9A C8A C7A C12A -2.6(16) . . . . ?
C9A C8A C7A N1A 175.7(10) . . . . ?
C13A C18A C17A C31A -177.5(11) . . . . ?
C13A C18A C17A C16A 2.6(16) . . . . ?
C13A N2A C8A C9A 16.3(18) . . . . ?
C13A N2A C8A C7A -175.6(10) . . . . ?
C10A C9A C8A N2A 170.0(11) . . . . ?
C10A C9A C8A C7A 2.1(17) . . . . ?
C5A C6A N1A U1A 172.6(9) . . . . ?
C5A C6A N1A C7A -22.6(18) . . . . ?
C11A C12A C7A C8A 2.8(18) . . . . ?
C11A C12A C7A N1A -175.0(13) . . . . ?
C14A C15A C16A C17A 0.0(18) . . . . ?
C14A C15A C27A C29A -173.6(15) . . . . ?
C14A C15A C27A C28A -59.1(18) . . . . ?
C14A C15A C27A C30A 57.0(19) . . . . ?
C14A C15A C27A C1 8(3) . . . . ?
C14A C15A C27A C2 137(3) . . . . ?
C14A C15A C27A C3 -106(2) . . . . ?
C14A C13A N2A U1A -162.9(10) . . . . ?
C14A C13A N2A C8A 29.0(19) . . . . ?
C22A C19A C2A C3A 3.9(18) . . . . ?
C22A C19A C2A C1A -175.8(11) . . . . ?
C17A C18A C13A C14A -5.2(17) . . . . ?
C17A C18A C13A N2A 176.7(10) . . . . ?
C16A C15A C14A C13A -2.7(18) . . . . ?
C16A C15A C27A C29A 10(2) . . . . ?
C16A C15A C27A C28A 124.2(15) . . . . ?
C16A C15A C27A C30A -119.7(16) . . . . ?
C16A C15A C27A C1 -169(3) . . . . ?
C16A C15A C27A C2 -39(3) . . . . ?
C16A C15A C27A C3 78(2) . . . . ?
C2A C3A C4A C5A 5.8(18) . . . . ?
C2A C3A C4A C23A -174.8(12) . . . . ?
C2A C1A C6A C5A 2.8(17) . . . . ?
C2A C1A C6A N1A -178.3(10) . . . . ?
C27A C15A C14A C13A -179.6(12) . . . . ?
C27A C15A C16A C17A 176.8(12) . . . . ?
U1B O4B C18B C17B 159.3(9) . . . . ?
U1B O4B C18B C13B -22.8(14) . . . . ?
U1B N1B C6B C1B -7.3(11) . . . . ?
U1B N1B C6B C5B 165.9(8) . . . . ?
U1B N1B C7B C8B -25.9(12) . . . . ?
U1B N1B C7B C12B 152.2(9) . . . . ?
U1B O3B C1B C2B -166.0(8) . . . . ?
U1B O3B C1B C6B 10.0(14) . . . . ?
U1B N2B C13B C18B 10.8(13) . . . . ?
U1B N2B C13B C14B -159.6(9) . . . . ?
O4B C18B C13B N2B 5.9(16) . . . . ?
O4B C18B C13B C14B 176.7(11) . . . . ?
N1B C6B C5B C4B -177.3(10) . . . . ?
O3B C1B C2B C3B 179.0(10) . . . . ?
O3B C1B C2B C19B -1.1(17) . . . . ?
O3B C1B C6B N1B -0.7(14) . . . . ?
O3B C1B C6B C5B -174.7(9) . . . . ?
C8B N2B C13B C18B -160.3(11) . . . . ?
C8B N2B C13B C14B 29.2(18) . . . . ?
C17B C18B C13B N2B -176.2(11) . . . . ?
C17B C18B C13B C14B -5.4(18) . . . . ?
N2B C8B C9B C10B 179.9(11) . . . . ?
N2B C8B C7B N1B 3.1(14) . . . . ?
N2B C8B C7B C12B -175.2(10) . . . . ?
N2B C13B C14B C15B 176.1(12) . . . . ?
C1B C2B C3B C4B -5.7(17) . . . . ?
C1B C2B C19B C21B -57.7(14) . . . . ?
C1B C2B C19B C22B -175.5(11) . . . . ?
C1B C2B C19B C20B 64.1(14) . . . . ?
C1B C6B C5B C4B -4.1(15) . . . . ?
C2B C1B C6B N1B 175.4(10) . . . . ?
C2B C1B C6B C5B 1.4(15) . . . . ?
C31B C17B C18B O4B 0.1(19) . . . . ?
C31B C17B C18B C13B -177.7(12) . . . . ?
C31B C17B C16B C15B -176.7(13) . . . . ?
C6B N1B C7B C8B 168.8(10) . . . . ?
C6B N1B C7B C12B -13.0(17) . . . . ?
C6B C1B C2B C3B 3.1(16) . . . . ?
C6B C1B C2B C19B -177.0(10) . . . . ?
C18B C17B C31B C32B 58.6(17) . . . . ?
C18B C17B C31B C33B -62.2(17) . . . . ?
C18B C17B C31B C34B -179.8(12) . . . . ?
C18B C17B C16B C15B 5.7(18) . . . . ?
C18B C13B C14B C15B 5.9(18) . . . . ?
C16B C17B C31B C32B -118.8(14) . . . . ?
C16B C17B C31B C33B 120.4(14) . . . . ?
C16B C17B C31B C34B 3(2) . . . . ?
C16B C17B C18B O4B 177.8(11) . . . . ?
C16B C17B C18B C13B 0.0(17) . . . . ?
C16B C15B C27B C28B -167.9(15) . . . . ?
C16B C15B C27B C30B 66.8(19) . . . . ?
C16B C15B C27B C29B -52(2) . . . . ?
C16B C15B C14B C13B -0.8(18) . . . . ?
C27B C15B C16B C17B 173.2(14) . . . . ?
C27B C15B C14B C13B -179.4(13) . . . . ?
C14B C15B C16B C17B -5(2) . . . . ?
C14B C15B C27B C28B 11(2) . . . . ?
C14B C15B C27B C30B -114.5(16) . . . . ?
C14B C15B C27B C29B 126.3(17) . . . . ?
C9B C8B N2B U1B -155.5(9) . . . . ?
C9B C8B N2B C13B 15.4(17) . . . . ?
C9B C8B C7B N1B -179.9(10) . . . . ?
C9B C8B C7B C12B 1.8(16) . . . . ?
C9B C10B C11B C12B -0.7(16) . . . . ?
C3B C2B C19B C21B 122.1(13) . . . . ?
C3B C2B C19B C22B 4.4(17) . . . . ?
C3B C2B C19B C20B -116.0(13) . . . . ?
C3B C4B C5B C6B 2.0(16) . . . . ?
C3B C4B C23B C25B 40.9(19) . . . . ?
C3B C4B C23B C26B 167.3(13) . . . . ?
C3B C4B C23B C24B -74.8(18) . . . . ?
C5B C4B C3B C2B 3.3(17) . . . . ?
C5B C4B C23B C25B -137.8(14) . . . . ?
C5B C4B C23B C26B -11(2) . . . . ?
C5B C4B C23B C24B 106.5(16) . . . . ?
C24A C23A C4A C3A -68.4(15) . . . . ?
C24A C23A C4A C5A 111.1(13) . . . . ?
C39 C38 C37 C36 -6(3) . . . . ?
C39 N3 C35 C36 -5(2) . . . . ?
C38 C39 N3 C35 0(3) . . . . ?
N3 C39 C38 C37 6(3) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C7B N1B C6B C1B 158.2(10) . . . . ?
C7B N1B C6B C5B -28.6(16) . . . . ?
C7B C8B N2B U1B 21.3(12) . . . . ?
C7B C8B N2B C13B -167.7(11) . . . . ?
C7B C8B C9B C10B 3.1(17) . . . . ?
C7B C12B C11B C10B 5.7(16) . . . . ?
C6A C1A C2A C3A 3.9(16) . . . . ?
C6A C1A C2A C19A -176.3(11) . . . . ?
C6A C5A C4A C3A 2.0(17) . . . . ?
C6A C5A C4A C23A -177.4(11) . . . . ?
C6A N1A C7A C12A -14(2) . . . . ?
C6A N1A C7A C8A 167.6(9) . . . . ?
C25A C23A C4A C3A 55.6(15) . . . . ?
C25A C23A C4A C5A -125.0(12) . . . . ?
C34A C31A C17A C18A -61.3(15) . . . . ?
C34A C31A C17A C16A 118.5(12) . . . . ?
C20A C19A C2A C3A 118.3(13) . . . . ?
C20A C19A C2A C1A -61.5(15) . . . . ?
C4A C3A C2A C1A -8.7(18) . . . . ?
C4A C3A C2A C19A 171.5(12) . . . . ?
C4A C5A C6A C1A -6.1(17) . . . . ?
C4A C5A C6A N1A 175.2(11) . . . . ?
C21A C19A C2A C3A -121.7(12) . . . . ?
C21A C19A C2A C1A 58.6(16) . . . . ?
C19B C2B C3B C4B 174.4(11) . . . . ?
C11B C12B C7B N1B 175.7(11) . . . . ?
C11B C12B C7B C8B -6.2(17) . . . . ?
C11B C10B C9B C8B -3.6(17) . . . . ?
C37 C36 C35 N3 5(2) . . . . ?
C23B C4B C3B C2B -175.5(13) . . . . ?
C23B C4B C5B C6B -179.2(12) . . . . ?
N2A C13A C14A C15A -176.7(11) . . . . ?
N2A C8A C7A C12A -171.2(11) . . . . ?
N2A C8A C7A N1A 7.0(15) . . . . ?
C8A C9A C10A C11A -1.7(18) . . . . ?
C33A C31A C17A C18A 174.7(11) . . . . ?
C33A C31A C17A C16A -5.4(18) . . . . ?
C26A C23A C4A C3A 175.1(11) . . . . ?
C26A C23A C4A C5A -5.5(18) . . . . ?
C7A C12A C11A C10A -2.5(19) . . . . ?

_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 0.070 0.361 0.263 169.6 69.3 '0.25 ?'
2 -0.070 0.361 0.737 169.6 67.2 '0.25 ?'
3 0.012 0.702 0.103 16.2 7.3 '0.25 ?'
4 -0.012 0.702 0.897 16.2 7.2 '0.25 ?'
5 0.250 -0.623 0.750 775.0 473.9 '0.5 ?'
6 0.430 0.861 0.237 169.6 67.2 '0.25 ?'
7 0.488 0.202 0.397 16.2 7.2 '0.25 ?'
8 0.570 0.861 0.763 169.6 69.3 '0.25 ?'
9 0.512 0.202 0.603 16.2 7.3 '0.25 ?'
10 0.750 -0.123 0.250 775.0 473.9 '0.5 ?'

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.922
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.388(8)
2 0.612(8)

# start Validation Reply Form
_vrf_PLAT971_220127_uo2tbuphipheo_py 
;
PROBLEM: Check Calcd Resid. Dens.  1.51A   From O5A              2.53 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_220127_uo2tbuphipheo_py 
;
PROBLEM: Check Calcd Positive Resid. Density on  U1B             2.40 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
