# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_C7BPCA3_CB6
_database_code_depnum_ccdc_archive 'CCDC 2105868'
loop_
_audit_author_name
_audit_author_address
'Feize Li'
;Sichuan University
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N24 O12, C19 H22 N2 O4, 16(H2 O)'
_chemical_formula_sum            'C55 H90 N26 O32'
_chemical_formula_weight         1627.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.0060(13)
_cell_length_b                   20.6811(16)
_cell_length_c                   22.944(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.494(4)
_cell_angle_gamma                90
_cell_volume                     7022.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    292.52
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1101 before and 0.0628 after correction. The Ratio of minimum to maximum transmission is 0.8681. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            88830
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.415
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      292.52
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8074
_reflns_number_total             11573
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.061
_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)+(0.0559P)²+9.4104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1561
_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 O(H,H) groups
2. Others
 Fixed Sof: H10A(0.5) H10B(0.5)
3.a Free rotating group:
 O17(H17A,H17B), O9(H9C,H9D), O15(H15A,H15B)
3.b Ternary CH refined with riding coordinates:
 C17(H17), C28(H28), C27(H27), C20(H20), C19(H19), C18(H18)
3.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C21(H21A,H21B), C25(H25A,H25B), C23(H23A,H23B), C12(H12A,
 H12B), C16(H16A,H16B), C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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
O8 O 0.00300(8) 0.61799(6) 0.59133(5) 0.0315(3) Uani 1 1 d . . . . .
O1 O -0.45170(13) 0.70126(10) 0.86821(9) 0.0662(5) Uani 1 1 d . . . . .
N1 N -0.18008(11) 0.74894(7) 0.90988(7) 0.0340(3) Uani 1 1 d . . . . .
O3 O -0.01732(9) 0.92637(6) 0.89641(6) 0.0360(3) Uani 1 1 d . . . . .
O5 O -0.29894(10) 0.78507(7) 0.75404(6) 0.0384(3) Uani 1 1 d . . . . .
O4 O -0.21724(9) 0.93958(7) 0.79953(6) 0.0371(3) Uani 1 1 d . . . . .
O7 O 0.20817(9) 0.62169(7) 0.69339(6) 0.0370(3) Uani 1 1 d . . . . .
O6 O -0.08846(9) 0.77221(7) 0.54523(6) 0.0400(3) Uani 1 1 d . . . . .
N2 N 0.12922(10) 0.93274(7) 0.87848(6) 0.0293(3) Uani 1 1 d . . . . .
N10 N -0.13695(9) 0.62237(7) 0.62095(6) 0.0256(3) Uani 1 1 d . . . . .
N5 N -0.22507(10) 0.94155(7) 0.69825(6) 0.0298(3) Uani 1 1 d . . . . .
N12 N 0.11136(10) 0.56446(7) 0.74274(6) 0.0292(3) Uani 1 1 d . . . . .
N4 N -0.11696(10) 0.99750(7) 0.75417(6) 0.0292(3) Uani 1 1 d . . . . .
N6 N -0.28115(10) 0.83511(7) 0.66685(6) 0.0283(3) Uani 1 1 d . . . . .
N7 N -0.27922(10) 0.72778(7) 0.67020(6) 0.0284(3) Uani 1 1 d . . . . .
N11 N -0.02863(9) 0.56352(7) 0.67334(6) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.02308(10) 0.99156(7) 0.82327(6) 0.0276(3) Uani 1 1 d . . . . .
N13 N 0.22012(10) 0.62316(7) 0.79535(6) 0.0300(3) Uani 1 1 d . . . . .
O17 O -0.39357(11) 0.59435(9) 0.56499(8) 0.0515(4) Uani 1 1 d G . . . .
H17A H -0.4465 0.6053 0.5698 0.077 Uiso 1 1 d G U . . .
H17B H -0.4013 0.5604 0.5441 0.077 Uiso 1 1 d G U . . .
N9 N -0.20510(10) 0.72312(7) 0.58270(7) 0.0298(3) Uani 1 1 d . . . . .
N8 N -0.19581(10) 0.83022(7) 0.58546(7) 0.0300(3) Uani 1 1 d . . . . .
O9 O 0.11523(13) 0.96808(9) 0.51748(9) 0.0604(5) Uani 1 1 d G . . . .
H9C H 0.1016 0.9429 0.4881 0.091 Uiso 1 1 d G U . . .
H9D H 0.0850 0.9538 0.5430 0.091 Uiso 1 1 d G U . . .
O10 O -0.46793(13) 0.89175(11) 0.53620(8) 0.0614(5) Uani 1 1 d . . . . .
O2 O -0.42609(12) 0.61016(9) 0.91916(9) 0.0632(5) Uani 1 1 d . . . . .
O11 O -0.38164(14) 1.00999(10) 0.55593(8) 0.0606(5) Uani 1 1 d . . . . .
O16 O -0.19877(16) 0.49197(10) 0.54253(10) 0.0655(5) Uani 1 1 d . . . . .
O15 O -0.32748(14) 0.89332(12) 0.87557(9) 0.0724(6) Uani 1 1 d G . . . .
H15A H -0.3775 0.8747 0.8634 0.109 Uiso 1 1 d G U . . .
H15B H -0.3009 0.9013 0.8463 0.109 Uiso 1 1 d G U . . .
C17 C 0.18031(11) 0.97428(8) 0.84478(7) 0.0269(3) Uani 1 1 d . . . . .
H17 H 0.2223 1.0021 0.8708 0.032 Uiso 1 1 calc R U . . .
C24 C -0.04877(11) 0.60314(7) 0.62531(7) 0.0243(3) Uani 1 1 d . . . . .
C11 C 0.03914(11) 0.94813(8) 0.86876(7) 0.0266(3) Uani 1 1 d . . . . .
C26 C 0.18254(11) 0.60538(8) 0.73897(7) 0.0270(3) Uani 1 1 d . . . . .
C13 C -0.18866(11) 0.95715(8) 0.75507(7) 0.0270(3) Uani 1 1 d . . . . .
C28 C 0.18420(11) 0.58575(8) 0.83968(7) 0.0249(3) Uani 1 1 d . . . . .
H28 H 0.2308 0.5581 0.8619 0.030 Uiso 1 1 calc R U . . .
C27 C 0.10860(11) 0.54489(7) 0.80282(7) 0.0250(3) Uani 1 1 d . . . . .
H27 H 0.1207 0.4985 0.8082 0.030 Uiso 1 1 calc R U . . .
C20 C -0.28369(11) 0.74186(8) 0.60775(7) 0.0260(3) Uani 1 1 d . . . . .
H20 H -0.3396 0.7254 0.5843 0.031 Uiso 1 1 calc R U . . .
C19 C -0.27973(11) 0.81684(8) 0.60627(7) 0.0259(3) Uani 1 1 d . . . . .
H19 H -0.3315 0.8349 0.5796 0.031 Uiso 1 1 calc R U . . .
O12 O -0.50529(17) 0.82831(13) 0.63803(10) 0.0758(6) Uani 1 1 d . . . . .
C18 C 0.10581(11) 1.01453(8) 0.80565(7) 0.0259(3) Uani 1 1 d . . . . .
H18 H 0.1142 1.0610 0.8129 0.031 Uiso 1 1 calc R U . . .
C14 C -0.30272(11) 0.90007(8) 0.68351(8) 0.0287(3) Uani 1 1 d . . . . .
H14A H -0.3438 0.9194 0.6511 0.034 Uiso 1 1 calc R U . . .
H14B H -0.3339 0.8977 0.7172 0.034 Uiso 1 1 calc R U . . .
C21 C -0.16924(13) 0.89469(8) 0.57087(7) 0.0311(3) Uani 1 1 d . . . . .
H21A H -0.2220 0.9173 0.5506 0.037 Uiso 1 1 calc R U . . .
H21B H -0.1262 0.8914 0.5438 0.037 Uiso 1 1 calc R U . . .
C25 C 0.05916(12) 0.53420(8) 0.69154(7) 0.0279(3) Uani 1 1 d . . . . .
H25A H 0.0509 0.4889 0.7002 0.033 Uiso 1 1 calc R U . . .
H25B H 0.0929 0.5365 0.6590 0.033 Uiso 1 1 calc R U . . .
C22 C -0.15514(11) 0.77503(8) 0.56905(7) 0.0280(3) Uani 1 1 d . . . . .
C15 C -0.28746(11) 0.78280(8) 0.70276(7) 0.0274(3) Uani 1 1 d . . . . .
C23 C -0.18398(12) 0.65707(8) 0.57009(7) 0.0283(3) Uani 1 1 d . . . . .
H23A H -0.1469 0.6568 0.5392 0.034 Uiso 1 1 calc R U . . .
H23B H -0.2397 0.6344 0.5551 0.034 Uiso 1 1 calc R U . . .
C12 C -0.06326(11) 1.02346(8) 0.80675(7) 0.0281(3) Uani 1 1 d . . . . .
H12A H -0.0971 1.0198 0.8392 0.034 Uiso 1 1 calc R U . . .
H12B H -0.0529 1.0691 0.8006 0.034 Uiso 1 1 calc R U . . .
C2 C -0.30545(13) 0.68422(9) 0.92267(8) 0.0334(4) Uani 1 1 d . . . . .
C16 C -0.29902(12) 0.66426(8) 0.69176(8) 0.0307(3) Uani 1 1 d . . . . .
H16A H -0.3254 0.6693 0.7274 0.037 Uiso 1 1 calc R U . . .
H16B H -0.3435 0.6432 0.6623 0.037 Uiso 1 1 calc R U . . .
C3 C -0.26548(13) 0.72979(9) 0.89120(8) 0.0339(4) Uani 1 1 d . . . . .
H3 H -0.2980 0.7473 0.8568 0.041 Uiso 1 1 calc R U . . .
C4 C -0.25473(14) 0.65874(10) 0.97354(9) 0.0396(4) Uani 1 1 d . . . . .
H4 H -0.2800 0.6278 0.9953 0.047 Uiso 1 1 calc R U . . .
C5 C -0.16734(15) 0.67896(11) 0.99196(10) 0.0448(5) Uani 1 1 d . . . . .
H5 H -0.1336 0.6623 1.0263 0.054 Uiso 1 1 calc R U . . .
C8 C -0.08778(14) 0.75870(9) 0.83260(9) 0.0370(4) Uani 1 1 d . . . . .
H8A H -0.1301 0.7299 0.8088 0.044 Uiso 1 1 calc R U . . .
H8B H -0.0414 0.7323 0.8556 0.044 Uiso 1 1 calc R U . . .
C6 C -0.13048(14) 0.72424(10) 0.95892(10) 0.0416(4) Uani 1 1 d . . . . .
H6 H -0.0711 0.7378 0.9706 0.050 Uiso 1 1 calc R U . . .
C1 C -0.40272(15) 0.66372(11) 0.90177(9) 0.0434(4) Uani 1 1 d . . . . .
C7 C -0.13664(15) 0.79577(9) 0.87391(10) 0.0420(5) Uani 1 1 d . . . . .
H7A H -0.0944 0.8229 0.8996 0.050 Uiso 1 1 calc R U . . .
H7B H -0.1822 0.8234 0.8515 0.050 Uiso 1 1 calc R U . . .
C9 C -0.04450(15) 0.80181(9) 0.79213(9) 0.0393(4) Uani 1 1 d . . . . .
H9A H -0.0902 0.8295 0.7700 0.047 Uiso 1 1 calc R U . . .
H9B H 0.0002 0.8292 0.8155 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0000 0.76241(14) 0.7500 0.0443(7) Uani 1 2 d S T P . .
H10A H -0.0451 0.7347 0.7273 0.053 Uiso 0.5 1 calc R U P . .
H10B H 0.0451 0.7347 0.7727 0.053 Uiso 0.5 1 calc R U P . .
H11A H -0.355(2) 1.0109(17) 0.5229(16) 0.083(10) Uiso 1 1 d . . . . .
H11B H -0.418(3) 1.047(2) 0.558(2) 0.131(16) Uiso 1 1 d . . . . .
H16C H -0.178(2) 0.4626(16) 0.5731(14) 0.070(10) Uiso 1 1 d . . . . .
H16D H -0.270(3) 0.487(2) 0.5353(18) 0.117(14) Uiso 1 1 d . . . . .
H10C H -0.479(3) 0.884(2) 0.494(2) 0.113(14) Uiso 1 1 d . . . . .
H10D H -0.449(3) 0.939(2) 0.542(2) 0.126(16) Uiso 1 1 d . . . . .
H12C H -0.490(3) 0.841(2) 0.599(2) 0.110(13) Uiso 1 1 d . . . . .
O13 O -0.5000 0.89013(13) 0.7500 0.0631(7) Uani 1 2 d S T P . .
O14 O -0.5000 0.66000(13) 0.7500 0.0643(7) Uani 1 2 d S T P . .
H14 H -0.485(2) 0.6860(16) 0.7818(14) 0.078(10) Uiso 1 1 d . . . . .
H12D H -0.509(3) 0.784(2) 0.6329(19) 0.105(14) Uiso 1 1 d . . . . .
H13 H -0.500(2) 0.8606(18) 0.7818(14) 0.088(11) Uiso 1 1 d . . . . .


_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
O8 C24 1.2270(19) . ?
O1 C1 1.245(3) . ?
N1 C3 1.342(3) . ?
N1 C6 1.343(3) . ?
N1 C7 1.490(2) . ?
O3 C11 1.2247(19) . ?
O5 C15 1.218(2) . ?
O4 C13 1.2249(19) . ?
O7 C26 1.2200(19) . ?
O6 C22 1.218(2) . ?
N2 C17 1.456(2) . ?
N2 C11 1.371(2) . ?
N2 C21 1.449(2) 2_556 ?
N10 C24 1.369(2) . ?
N10 C28 1.4503(19) 2_556 ?
N10 C23 1.450(2) . ?
N5 C17 1.450(2) 2_556 ?
N5 C13 1.366(2) . ?
N5 C14 1.442(2) . ?
N12 C26 1.377(2) . ?
N12 C27 1.444(2) . ?
N12 C25 1.443(2) . ?
N4 C13 1.365(2) . ?
N4 C18 1.453(2) 2_556 ?
N4 C12 1.439(2) . ?
N6 C19 1.444(2) . ?
N6 C14 1.448(2) . ?
N6 C15 1.373(2) . ?
N7 C20 1.453(2) . ?
N7 C15 1.378(2) . ?
N7 C16 1.452(2) . ?
N11 C24 1.366(2) . ?
N11 C27 1.451(2) 2_556 ?
N11 C25 1.448(2) . ?
N3 C11 1.368(2) . ?
N3 C18 1.448(2) . ?
N3 C12 1.448(2) . ?
N13 C26 1.373(2) . ?
N13 C28 1.451(2) . ?
N13 C16 1.448(2) 2_556 ?
O17 H17A 0.8512 . ?
O17 H17B 0.8475 . ?
N9 C20 1.447(2) . ?
N9 C22 1.375(2) . ?
N9 C23 1.442(2) . ?
N8 C19 1.445(2) . ?
N8 C21 1.447(2) . ?
N8 C22 1.376(2) . ?
O9 H9C 0.8498 . ?
O9 H9D 0.8505 . ?
O10 H10C 0.97(4) . ?
O10 H10D 1.02(5) . ?
O2 C1 1.247(3) . ?
O11 H11A 0.92(4) . ?
O11 H11B 0.95(5) . ?
O16 H16C 0.94(3) . ?
O16 H16D 1.06(5) . ?
O15 H15A 0.8494 . ?
O15 H15B 0.8516 . ?
C17 N5 1.450(2) 2_556 ?
C17 H17 0.9800 . ?
C17 C18 1.555(2) . ?
C28 N10 1.4504(19) 2_556 ?
C28 H28 0.9800 . ?
C28 C27 1.549(2) . ?
C27 N11 1.451(2) 2_556 ?
C27 H27 0.9800 . ?
C20 H20 0.9800 . ?
C20 C19 1.552(2) . ?
C19 H19 0.9800 . ?
O12 H12C 0.99(4) . ?
O12 H12D 0.92(4) . ?
C18 N4 1.453(2) 2_556 ?
C18 H18 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C21 N2 1.449(2) 2_556 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 C3 1.383(2) . ?
C2 C4 1.388(3) . ?
C2 C1 1.520(3) . ?
C16 N13 1.448(2) 2_556 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.501(3) . ?
C8 C9 1.509(2) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.502(2) . ?
C10 C9 1.502(2) 2_556 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O13 H13 0.95(3) . ?
O14 H14 0.91(3) . ?

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
C3 N1 C6 121.54(16) . . ?
C3 N1 C7 119.78(17) . . ?
C6 N1 C7 118.57(18) . . ?
C11 N2 C17 111.61(14) . . ?
C11 N2 C21 121.57(14) . 2_556 ?
C21 N2 C17 124.16(15) 2_556 . ?
C24 N10 C28 111.63(13) . 2_556 ?
C24 N10 C23 122.59(13) . . ?
C23 N10 C28 122.45(14) . 2_556 ?
C13 N5 C17 112.47(14) . 2_556 ?
C13 N5 C14 123.01(14) . . ?
C14 N5 C17 124.42(14) . 2_556 ?
C26 N12 C27 112.15(14) . . ?
C26 N12 C25 122.57(13) . . ?
C25 N12 C27 123.95(14) . . ?
C13 N4 C18 112.11(14) . 2_556 ?
C13 N4 C12 123.31(13) . . ?
C12 N4 C18 124.44(14) . 2_556 ?
C19 N6 C14 122.43(14) . . ?
C15 N6 C19 112.65(14) . . ?
C15 N6 C14 122.16(13) . . ?
C15 N7 C20 112.06(13) . . ?
C15 N7 C16 121.39(13) . . ?
C16 N7 C20 122.59(14) . . ?
C24 N11 C27 112.14(13) . 2_556 ?
C24 N11 C25 123.61(13) . . ?
C25 N11 C27 123.35(13) . 2_556 ?
C11 N3 C18 112.17(14) . . ?
C11 N3 C12 122.44(13) . . ?
C18 N3 C12 123.29(13) . . ?
C26 N13 C28 112.04(14) . . ?
C26 N13 C16 122.99(14) . 2_556 ?
C16 N13 C28 123.77(14) 2_556 . ?
H17A O17 H17B 104.5 . . ?
C22 N9 C20 113.07(14) . . ?
C22 N9 C23 123.22(14) . . ?
C23 N9 C20 123.62(14) . . ?
C19 N8 C21 122.78(14) . . ?
C22 N8 C19 112.43(14) . . ?
C22 N8 C21 123.34(14) . . ?
H9C O9 H9D 104.4 . . ?
H10C O10 H10D 106(3) . . ?
H11A O11 H11B 111(3) . . ?
H16C O16 H16D 105(3) . . ?
H15A O15 H15B 109.6 . . ?
N2 C17 H17 111.4 . . ?
N2 C17 C18 103.36(13) . . ?
N5 C17 N2 115.45(14) 2_556 . ?
N5 C17 H17 111.4 2_556 . ?
N5 C17 C18 103.09(13) 2_556 . ?
C18 C17 H17 111.4 . . ?
O8 C24 N10 125.89(15) . . ?
O8 C24 N11 125.70(15) . . ?
N11 C24 N10 108.40(13) . . ?
O3 C11 N2 125.34(16) . . ?
O3 C11 N3 125.91(16) . . ?
N3 C11 N2 108.75(13) . . ?
O7 C26 N12 125.55(16) . . ?
O7 C26 N13 126.51(16) . . ?
N13 C26 N12 107.93(13) . . ?
O4 C13 N5 125.78(16) . . ?
O4 C13 N4 125.39(16) . . ?
N4 C13 N5 108.79(13) . . ?
N10 C28 N13 115.76(13) 2_556 . ?
N10 C28 H28 111.2 2_556 . ?
N10 C28 C27 103.63(12) 2_556 . ?
N13 C28 H28 111.2 . . ?
N13 C28 C27 103.39(12) . . ?
C27 C28 H28 111.2 . . ?
N12 C27 N11 116.20(14) . 2_556 ?
N12 C27 C28 103.56(12) . . ?
N12 C27 H27 111.1 . . ?
N11 C27 C28 103.06(12) 2_556 . ?
N11 C27 H27 111.1 2_556 . ?
C28 C27 H27 111.1 . . ?
N7 C20 H20 111.6 . . ?
N7 C20 C19 103.06(13) . . ?
N9 C20 N7 115.46(14) . . ?
N9 C20 H20 111.6 . . ?
N9 C20 C19 102.84(13) . . ?
C19 C20 H20 111.6 . . ?
N6 C19 N8 114.83(14) . . ?
N6 C19 C20 103.51(12) . . ?
N6 C19 H19 111.4 . . ?
N8 C19 C20 103.71(12) . . ?
N8 C19 H19 111.4 . . ?
C20 C19 H19 111.4 . . ?
H12C O12 H12D 99(3) . . ?
N4 C18 C17 103.41(12) 2_556 . ?
N4 C18 H18 111.5 2_556 . ?
N3 C18 N4 114.95(14) . 2_556 ?
N3 C18 C17 103.36(12) . . ?
N3 C18 H18 111.5 . . ?
C17 C18 H18 111.5 . . ?
N5 C14 N6 114.01(13) . . ?
N5 C14 H14A 108.8 . . ?
N5 C14 H14B 108.8 . . ?
N6 C14 H14A 108.8 . . ?
N6 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
N2 C21 H21A 108.7 2_556 . ?
N2 C21 H21B 108.7 2_556 . ?
N8 C21 N2 114.10(14) . 2_556 ?
N8 C21 H21A 108.7 . . ?
N8 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N12 C25 N11 113.53(13) . . ?
N12 C25 H25A 108.9 . . ?
N12 C25 H25B 108.9 . . ?
N11 C25 H25A 108.9 . . ?
N11 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O6 C22 N9 125.72(16) . . ?
O6 C22 N8 126.64(16) . . ?
N9 C22 N8 107.60(13) . . ?
O5 C15 N6 125.76(16) . . ?
O5 C15 N7 126.53(16) . . ?
N6 C15 N7 107.70(13) . . ?
N10 C23 H23A 108.8 . . ?
N10 C23 H23B 108.8 . . ?
N9 C23 N10 113.65(13) . . ?
N9 C23 H23A 108.8 . . ?
N9 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N4 C12 N3 113.74(13) . . ?
N4 C12 H12A 108.8 . . ?
N4 C12 H12B 108.8 . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C3 C2 C4 118.22(18) . . ?
C3 C2 C1 120.15(18) . . ?
C4 C2 C1 121.63(17) . . ?
N7 C16 H16A 108.9 . . ?
N7 C16 H16B 108.9 . . ?
N13 C16 N7 113.23(14) 2_556 . ?
N13 C16 H16A 108.9 2_556 . ?
N13 C16 H16B 108.9 2_556 . ?
H16A C16 H16B 107.7 . . ?
N1 C3 C2 120.53(18) . . ?
N1 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C4 H4 119.8 . . ?
C5 C4 C2 120.40(18) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(2) . . ?
C6 C5 H5 120.4 . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C7 C8 C9 113.04(16) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
N1 C6 C5 120.2(2) . . ?
N1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O1 C1 O2 125.7(2) . . ?
O1 C1 C2 117.36(19) . . ?
O2 C1 C2 116.9(2) . . ?
N1 C7 C8 108.76(15) . . ?
N1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 110.94(17) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 C9 114.3(2) . 2_556 ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 2_556 . ?
C9 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 2_556 . ?
H10A C10 H10B 107.6 . . ?

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
N2 C17 C18 N4 -118.93(13) . . . 2_556 ?
N2 C17 C18 N3 1.23(15) . . . . ?
N10 C28 C27 N12 121.04(13) 2_556 . . . ?
N10 C28 C27 N11 -0.44(15) 2_556 . . 2_556 ?
N5 C17 C18 N4 1.65(15) 2_556 . . 2_556 ?
N5 C17 C18 N3 121.80(13) 2_556 . . . ?
N7 C20 C19 N6 -4.56(15) . . . . ?
N7 C20 C19 N8 115.65(14) . . . . ?
N13 C28 C27 N12 -0.12(15) . . . . ?
N13 C28 C27 N11 -121.60(13) . . . 2_556 ?
N9 C20 C19 N6 -124.93(13) . . . . ?
N9 C20 C19 N8 -4.72(16) . . . . ?
C17 N2 C11 O3 -170.88(15) . . . . ?
C17 N2 C11 N3 9.16(18) . . . . ?
C17 N5 C13 O4 175.11(16) 2_556 . . . ?
C17 N5 C13 N4 -2.74(19) 2_556 . . . ?
C17 N5 C14 N6 80.4(2) 2_556 . . . ?
C24 N10 C23 N9 -111.75(17) . . . . ?
C24 N11 C25 N12 104.69(17) . . . . ?
C11 N2 C17 N5 -118.03(16) . . . 2_556 ?
C11 N2 C17 C18 -6.27(17) . . . . ?
C11 N3 C18 N4 116.08(16) . . . 2_556 ?
C11 N3 C18 C17 4.16(17) . . . . ?
C11 N3 C12 N4 -103.66(17) . . . . ?
C26 N12 C27 N11 118.19(16) . . . 2_556 ?
C26 N12 C27 C28 5.99(17) . . . . ?
C26 N12 C25 N11 -104.08(18) . . . . ?
C26 N13 C28 N10 -118.35(16) . . . 2_556 ?
C26 N13 C28 C27 -5.78(17) . . . . ?
C13 N5 C14 N6 -103.41(18) . . . . ?
C13 N4 C12 N3 102.85(18) . . . . ?
C28 N10 C24 O8 167.83(15) 2_556 . . . ?
C28 N10 C24 N11 -11.00(18) 2_556 . . . ?
C28 N10 C23 N9 90.60(18) 2_556 . . . ?
C28 N13 C26 O7 -169.03(16) . . . . ?
C28 N13 C26 N12 9.71(18) . . . . ?
C27 N12 C26 O7 168.94(16) . . . . ?
C27 N12 C26 N13 -9.81(18) . . . . ?
C27 N12 C25 N11 90.14(19) . . . . ?
C27 N11 C24 O8 -168.11(15) 2_556 . . . ?
C27 N11 C24 N10 10.72(18) 2_556 . . . ?
C27 N11 C25 N12 -87.04(19) 2_556 . . . ?
C20 N7 C15 O5 168.87(17) . . . . ?
C20 N7 C15 N6 -10.63(19) . . . . ?
C20 N7 C16 N13 90.72(19) . . . 2_556 ?
C20 N9 C22 O6 -176.61(17) . . . . ?
C20 N9 C22 N8 1.53(19) . . . . ?
C20 N9 C23 N10 -83.3(2) . . . . ?
C19 N6 C14 N5 -91.76(19) . . . . ?
C19 N6 C15 O5 -172.19(17) . . . . ?
C19 N6 C15 N7 7.32(19) . . . . ?
C19 N8 C21 N2 81.5(2) . . . 2_556 ?
C19 N8 C22 O6 173.13(17) . . . . ?
C19 N8 C22 N9 -4.99(19) . . . . ?
C18 N4 C13 O4 -173.92(16) 2_556 . . . ?
C18 N4 C13 N5 3.94(18) 2_556 . . . ?
C18 N4 C12 N3 -81.82(19) 2_556 . . . ?
C18 N3 C11 O3 171.73(15) . . . . ?
C18 N3 C11 N2 -8.31(18) . . . . ?
C18 N3 C12 N4 94.09(18) . . . . ?
C14 N5 C13 O4 -1.5(3) . . . . ?
C14 N5 C13 N4 -179.32(14) . . . . ?
C14 N6 C19 N8 84.69(19) . . . . ?
C14 N6 C19 C20 -162.98(14) . . . . ?
C14 N6 C15 O5 -10.6(3) . . . . ?
C14 N6 C15 N7 168.91(15) . . . . ?
C21 N2 C17 N5 80.3(2) 2_556 . . 2_556 ?
C21 N2 C17 C18 -167.94(14) 2_556 . . . ?
C21 N2 C11 O3 -8.7(3) 2_556 . . . ?
C21 N2 C11 N3 171.38(14) 2_556 . . . ?
C21 N8 C19 N6 -75.0(2) . . . . ?
C21 N8 C19 C20 172.78(14) . . . . ?
C21 N8 C22 O6 6.5(3) . . . . ?
C21 N8 C22 N9 -171.57(15) . . . . ?
C25 N12 C26 O7 1.6(3) . . . . ?
C25 N12 C26 N13 -177.10(14) . . . . ?
C25 N12 C27 N11 -74.7(2) . . . 2_556 ?
C25 N12 C27 C28 173.07(14) . . . . ?
C25 N11 C24 O8 1.3(3) . . . . ?
C25 N11 C24 N10 -179.84(14) . . . . ?
C22 N9 C20 N7 -109.29(16) . . . . ?
C22 N9 C20 C19 2.13(18) . . . . ?
C22 N9 C23 N10 100.43(18) . . . . ?
C22 N8 C19 N6 118.31(16) . . . . ?
C22 N8 C19 C20 6.11(18) . . . . ?
C22 N8 C21 N2 -113.30(18) . . . 2_556 ?
C15 N6 C19 N8 -113.77(16) . . . . ?
C15 N6 C19 C20 -1.45(17) . . . . ?
C15 N6 C14 N5 108.44(18) . . . . ?
C15 N7 C20 N9 120.67(16) . . . . ?
C15 N7 C20 C19 9.38(17) . . . . ?
C15 N7 C16 N13 -113.45(17) . . . 2_556 ?
C23 N10 C24 O8 8.0(2) . . . . ?
C23 N10 C24 N11 -170.80(14) . . . . ?
C23 N9 C20 N7 74.1(2) . . . . ?
C23 N9 C20 C19 -174.47(14) . . . . ?
C23 N9 C22 O6 0.0(3) . . . . ?
C23 N9 C22 N8 178.15(15) . . . . ?
C12 N4 C13 O4 1.9(3) . . . . ?
C12 N4 C13 N5 179.78(14) . . . . ?
C12 N3 C11 O3 7.7(3) . . . . ?
C12 N3 C11 N2 -172.34(14) . . . . ?
C12 N3 C18 N4 -80.05(19) . . . 2_556 ?
C12 N3 C18 C17 168.03(14) . . . . ?
C2 C4 C5 C6 -0.8(3) . . . . ?
C16 N7 C20 N9 -81.48(19) . . . . ?
C16 N7 C20 C19 167.22(14) . . . . ?
C16 N7 C15 O5 10.7(3) . . . . ?
C16 N7 C15 N6 -168.78(15) . . . . ?
C16 N13 C26 O7 -1.1(3) 2_556 . . . ?
C16 N13 C26 N12 177.59(15) 2_556 . . . ?
C16 N13 C28 N10 73.9(2) 2_556 . . 2_556 ?
C16 N13 C28 C27 -173.56(14) 2_556 . . . ?
C3 N1 C6 C5 -1.1(3) . . . . ?
C3 N1 C7 C8 -92.0(2) . . . . ?
C3 C2 C4 C5 0.5(3) . . . . ?
C3 C2 C1 O1 -21.2(3) . . . . ?
C3 C2 C1 O2 157.8(2) . . . . ?
C4 C2 C3 N1 -0.5(3) . . . . ?
C4 C2 C1 O1 158.2(2) . . . . ?
C4 C2 C1 O2 -22.8(3) . . . . ?
C4 C5 C6 N1 1.1(3) . . . . ?
C8 C9 C10 C9 179.8(2) . . . 2_556 ?
C6 N1 C3 C2 0.8(3) . . . . ?
C6 N1 C7 C8 84.5(2) . . . . ?
C1 C2 C3 N1 178.91(17) . . . . ?
C1 C2 C4 C5 -178.91(19) . . . . ?
C7 N1 C3 C2 177.12(16) . . . . ?
C7 N1 C6 C5 -177.47(18) . . . . ?
C7 C8 C9 C10 -177.55(17) . . . . ?
C9 C8 C7 N1 177.55(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_URCP2
_database_code_depnum_ccdc_archive 'CCDC 2105870'
loop_
_audit_author_name
_audit_author_address
'Feize Li'
;Sichuan University
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 N4 O18 U2, C36 H36 N24 O12, 4(H2 O)'
_chemical_formula_sum            'C57 H60 N28 O34 U2'
_chemical_formula_weight         2157.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.304(2)
_cell_length_b                   12.4966(18)
_cell_length_c                   13.125(2)
_cell_angle_alpha                64.880(6)
_cell_angle_beta                 89.809(6)
_cell_angle_gamma                79.159(6)
_cell_volume                     1787.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    292.28
_cell_measurement_theta_max      21.320
_cell_measurement_theta_min      3.013
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    4.640
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.4802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1036 before and 0.0776 after correction. The Ratio of minimum to maximum transmission is 0.6449. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28458
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        21.354
_diffrn_reflns_theta_max         21.354
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      292.28
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             3990
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.124
_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)+(0.0241P)²+24.8341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1041
_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 O(H,H) groups
2. Restrained distances
 C34-C8
 1.4 with sigma of 0.02
 C10-C33
 2.2 with sigma of 0.02
 C33-C8
 1.55 with sigma of 0.02
 C30-C34
 2.2 with sigma of 0.02
 C10-C31
 1.55 with sigma of 0.02
 C30-C11
 1.55 with sigma of 0.02
 C34-C31
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.001
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C11) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C30(0.55) H30(0.55) C11(0.35) H11(0.35) C31(0.25) H31A(0.25)
 H31B(0.25) C10(0.25) H10A(0.35) H10B(0.35) C33(0.55) H33A(0.4) H33B(0.4)
 C34(0.55) H34A(0.55) H34B(0.55)
5.a Free rotating group:
 O17(H17A,H17B), O11(H11A,H11B)
5.b Ternary CH refined with riding coordinates:
 C18(H18), C22(H22), C21(H21), C20(H20), C19(H19), C17(H17), C30(H30), C11(H11)
5.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C16(H16A,H16B), C13(H13A,H13B), C27(H27A,H27B), C23(H23A,
 H23B), C25(H25A,H25B), C31(H31A,H31B), C10(H10A,H10B), C33(H33A,H33B),
 C34(H34A,H34B)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.00571(4) 0.88223(4) 0.26677(4) 0.02983(17) Uani 1 1 d . . . . .
O5 O 0.0718(8) 0.8233(9) 0.4598(7) 0.062(3) Uani 1 1 d . . . . .
O4 O -0.1050(7) 0.7517(8) 0.4312(7) 0.052(2) Uani 1 1 d . . . . .
O3 O -0.1683(8) 0.7874(9) 0.2698(8) 0.066(3) Uani 1 1 d . . . . .
O9 O -0.2448(9) 0.6784(11) 0.4140(8) 0.084(4) Uani 1 1 d . . . . .
O6 O 0.1479(9) 0.9536(11) 0.3258(8) 0.083(4) Uani 1 1 d . . . . .
O7 O 0.0825(6) 1.0048(7) 0.1037(6) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.0871(6) 1.0869(7) -0.0834(6) 0.039(2) Uani 1 1 d . . . . .
O1 O -0.0949(7) 1.0100(8) 0.2618(7) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.0829(7) 0.7529(8) 0.2741(7) 0.055(2) Uani 1 1 d . . . . .
N1 N 0.2814(7) 0.8214(8) 0.7064(7) 0.034(2) Uani 1 1 d . . . . .
N2 N -0.1734(9) 0.7380(10) 0.3717(9) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.0484(9) 1.0260(10) 0.0075(9) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.2106(10) 0.8998(11) 0.5174(10) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.3296(11) 0.9119(12) 0.6846(11) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.3712 0.9144 0.7424 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1410(11) 0.8932(14) 0.4283(11) 0.056(4) Uani 1 1 d . . . . .
C4 C 0.2568(12) 0.9974(14) 0.4937(12) 0.070(4) Uani 1 1 d . U . . .
H4 H 0.2463 1.0601 0.4213 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3204(13) 1.0030(14) 0.5789(14) 0.074(5) Uani 1 1 d . U . . .
H5 H 0.3553 1.0674 0.5636 0.089 Uiso 1 1 calc R U . . .
C6 C 0.2215(10) 0.8134(10) 0.6251(9) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.1874 0.7481 0.6432 0.045 Uiso 1 1 calc R U . . .
O15 O 0.8948(6) 0.4302(7) 1.0834(7) 0.041(2) Uani 1 1 d . . . . .
O10 O 0.4894(7) 0.6631(7) 0.5968(7) 0.047(2) Uani 1 1 d . . . . .
O14 O 0.8095(6) 0.2264(7) 0.9743(7) 0.041(2) Uani 1 1 d . . . . .
O13 O 0.4184(6) 0.9225(7) 0.9175(7) 0.0382(19) Uani 1 1 d . . . . .
O16 O 0.7350(6) 0.4841(8) 1.2861(7) 0.046(2) Uani 1 1 d . . . . .
O12 O 0.5735(7) 0.8639(7) 0.7056(7) 0.044(2) Uani 1 1 d . . . . .
N9 N 0.6837(7) 0.2911(7) 0.8200(7) 0.028(2) Uani 1 1 d . . . . .
N13 N 0.7245(7) 0.6738(8) 1.1413(8) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.5977(8) 0.8463(8) 0.9972(7) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.4638(7) 0.8213(8) 1.1103(7) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.7038(7) 0.8045(7) 0.8558(8) 0.032(2) Uani 1 1 d . . . . .
N10 N 0.7944(7) 0.4106(8) 0.8201(7) 0.030(2) Uani 1 1 d . . . . .
N11 N 0.8520(7) 0.5435(8) 0.8906(8) 0.033(2) Uani 1 1 d . . . . .
N8 N 0.5629(7) 0.4598(8) 0.6638(8) 0.035(2) Uani 1 1 d . . . . .
N7 N 0.6707(8) 0.5809(8) 0.6728(7) 0.034(2) Uani 1 1 d . . . . .
N14 N 0.5853(8) 0.6405(8) 1.2520(7) 0.033(2) Uani 1 1 d . . . . .
N12 N 0.8356(7) 0.6372(8) 1.0013(8) 0.034(2) Uani 1 1 d . . . . .
N6 N 0.7300(8) 0.7163(8) 0.7390(7) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.7663(9) 0.3013(10) 0.8815(10) 0.032(3) Uani 1 1 d . . . . .
C18 C 0.6572(9) 0.7929(9) 1.1063(9) 0.029(3) Uani 1 1 d . . . . .
H18 H 0.6994 0.8477 1.1156 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6718(9) 0.3790(10) 0.7057(9) 0.034(3) Uani 1 1 d . . . . .
H22 H 0.6970 0.3418 0.6551 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7485(9) 0.4666(10) 0.7068(9) 0.033(3) Uani 1 1 d . . . . .
H21 H 0.8061 0.4722 0.6541 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5332(9) 0.5799(10) 1.3543(9) 0.036(3) Uani 1 1 d . . . . .
H29A H 0.5868 0.5107 1.4067 0.043 Uiso 1 1 calc R U . . .
H29B H 0.5126 0.6346 1.3891 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8317(9) 0.6692(9) 0.8109(10) 0.036(3) Uani 1 1 d . . . . .
H20 H 0.8954 0.6876 0.7664 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6549(9) 0.8935(9) 0.8942(9) 0.034(3) Uani 1 1 d . . . . .
H16A H 0.6023 0.9567 0.8346 0.041 Uiso 1 1 calc R U . . .
H16B H 0.7130 0.9301 0.9076 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8640(9) 0.5243(12) 1.0036(11) 0.034(3) Uani 1 1 d . . . . .
C13 C 0.7084(10) 0.6916(9) 0.6446(9) 0.036(3) Uani 1 1 d . . . . .
H13A H 0.7759 0.6886 0.6066 0.043 Uiso 1 1 calc R U . . .
H13B H 0.6528 0.7580 0.5916 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8174(9) 0.7341(9) 0.8897(9) 0.033(3) Uani 1 1 d . . . . .
H19 H 0.8711 0.7864 0.8772 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6589(10) 0.7994(9) 0.7638(10) 0.032(3) Uani 1 1 d . . . . .
C28 C 0.6863(9) 0.5888(11) 1.2322(10) 0.033(3) Uani 1 1 d . . . . .
C27 C 0.8324(9) 0.6527(10) 1.1045(10) 0.036(3) Uani 1 1 d . . . . .
H27A H 0.8771 0.5809 1.1642 0.043 Uiso 1 1 calc R U . . .
H27B H 0.8668 0.7200 1.0940 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5602(9) 0.7713(9) 1.1864(9) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.5614 0.8126 1.2353 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4862(9) 0.8675(9) 0.9990(10) 0.030(3) Uani 1 1 d . . . . .
C23 C 0.6477(8) 0.1778(9) 0.8547(9) 0.029(3) Uani 1 1 d . . . . .
H23A H 0.6527 0.1552 0.7925 0.035 Uiso 1 1 calc R U . . .
H23B H 0.6987 0.1160 0.9168 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5670(10) 0.5771(11) 0.6412(10) 0.037(3) Uani 1 1 d . . . . .
C25 C 0.8857(9) 0.4436(10) 0.8595(10) 0.037(3) Uani 1 1 d . . . . .
H25A H 0.9364 0.4660 0.8007 0.044 Uiso 1 1 calc R U . . .
H25B H 0.9256 0.3738 0.9246 0.044 Uiso 1 1 calc R U . . .
O17 O 1.0333(14) 0.5654(19) 0.6331(15) 0.179(7) Uani 1 1 d G U . . .
H17A H 1.0632 0.4983 0.6329 0.269 Uiso 1 1 d G U . . .
H17B H 0.9771 0.5926 0.5852 0.269 Uiso 1 1 d G U . . .
O11 O 0.4694(14) 0.8665(12) 0.3817(10) 0.105(4) Uani 1 1 d G . . . .
H11A H 0.4933 0.8195 0.4498 0.157 Uiso 1 1 d G U . . .
H11B H 0.4179 0.9196 0.3862 0.157 Uiso 1 1 d G U . . .
C8 C 0.2875(12) 0.7309(14) 0.8243(12) 0.068(4) Uani 1 1 d D U . . .
C30 C 0.502(7) 0.471(7) 0.952(6) 0.24(4) Uani 0.55 1 d D U P A 2
H30 H 0.5407 0.5339 0.9023 0.283 Uiso 0.55 1 calc R U P A 2
C11 C 0.423(6) 0.566(6) 0.978(6) 0.13(2) Uani 0.35 1 d D U P A 2
H11 H 0.3524 0.5440 1.0049 0.154 Uiso 0.35 1 calc R U P A 2
C31 C 0.480(4) 0.645(5) 0.885(4) 0.08(2) Uani 0.25 1 d D U P B 1
H31A H 0.4737 0.7229 0.8877 0.097 Uiso 0.25 1 calc R U P B 1
H31B H 0.5245 0.6465 0.8236 0.097 Uiso 0.25 1 calc R U P B 1
C10 C 0.540(10) 0.543(10) 0.999(10) 0.17(5) Uani 0.25 1 d D U P B 1
H10A H 0.5331 0.5651 1.0613 0.205 Uiso 0.35 1 calc R U P B 1
H10B H 0.6166 0.5117 0.9932 0.205 Uiso 0.35 1 calc R U P B 1
C33 C 0.415(2) 0.663(3) 0.857(3) 0.096(11) Uani 0.55 1 d D U P A 2
H33A H 0.4389 0.6264 0.8062 0.115 Uiso 0.4 1 calc R U P A 2
H33B H 0.4616 0.7192 0.8513 0.115 Uiso 0.4 1 calc R U P A 2
C34 C 0.366(3) 0.626(3) 0.865(5) 0.148(19) Uani 0.55 1 d D U P B 1
H34A H 0.3688 0.5911 0.8114 0.178 Uiso 0.55 1 calc R U P B 1
H34B H 0.3443 0.5690 0.9353 0.178 Uiso 0.55 1 calc R U P B 1


_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 O5 2.457(8) . ?
U1 O4 2.559(8) . ?
U1 O3 2.502(8) . ?
U1 O6 2.490(9) . ?
U1 O7 2.435(7) . ?
U1 O8 2.455(7) 2_575 ?
U1 O1 1.735(8) . ?
U1 O2 1.737(8) . ?
U1 C2 2.853(13) . ?
O5 C2 1.276(15) . ?
O4 N2 1.233(11) . ?
O3 N2 1.220(12) . ?
O9 N2 1.236(13) . ?
O6 C2 1.245(15) . ?
O7 C1 1.233(12) . ?
O8 U1 2.455(7) 2_575 ?
O8 C1 1.262(12) . ?
N1 C7 1.300(15) . ?
N1 C6 1.346(14) . ?
N1 C8 1.471(16) . ?
C1 C1 1.51(2) 2_575 ?
C3 C2 1.491(17) . ?
C3 C4 1.358(18) . ?
C3 C6 1.354(16) . ?
C7 H7 0.9300 . ?
C7 C5 1.358(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(19) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
O15 C26 1.188(14) . ?
O10 C12 1.222(13) . ?
O14 C24 1.221(13) . ?
O13 C15 1.216(12) . ?
O16 C28 1.222(13) . ?
O12 C14 1.225(13) . ?
N9 C24 1.358(14) . ?
N9 C22 1.421(14) . ?
N9 C23 1.447(13) . ?
N13 C18 1.438(13) . ?
N13 C28 1.371(15) . ?
N13 C27 1.428(14) . ?
N4 C18 1.429(13) . ?
N4 C16 1.463(14) . ?
N4 C15 1.350(14) . ?
N3 C17 1.412(13) . ?
N3 C15 1.373(14) . ?
N3 C23 1.445(13) 2_667 ?
N5 C16 1.442(13) . ?
N5 C19 1.462(14) . ?
N5 C14 1.359(14) . ?
N10 C24 1.369(14) . ?
N10 C21 1.412(14) . ?
N10 C25 1.435(14) . ?
N11 C20 1.443(14) . ?
N11 C26 1.402(15) . ?
N11 C25 1.461(14) . ?
N8 C22 1.463(14) . ?
N8 C29 1.423(14) 2_667 ?
N8 C12 1.378(14) . ?
N7 C21 1.450(14) . ?
N7 C13 1.439(14) . ?
N7 C12 1.358(15) . ?
N14 C29 1.449(14) . ?
N14 C28 1.367(14) . ?
N14 C17 1.458(13) . ?
N12 C26 1.375(14) . ?
N12 C19 1.434(14) . ?
N12 C27 1.447(14) . ?
N6 C20 1.436(14) . ?
N6 C13 1.436(14) . ?
N6 C14 1.376(14) . ?
C18 H18 0.9800 . ?
C18 C17 1.573(15) . ?
C22 H22 0.9800 . ?
C22 C21 1.579(15) . ?
C21 H21 0.9800 . ?
C29 N8 1.423(14) 2_667 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C19 1.554(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C19 H19 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C17 H17 0.9800 . ?
C23 N3 1.445(13) 2_667 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
O17 H17A 0.8519 . ?
O17 H17B 0.8501 . ?
O11 H11A 0.8494 . ?
O11 H11B 0.8494 . ?
C8 C33 1.60(2) . ?
C8 C34 1.367(19) . ?
C30 C30 1.71(16) 2_667 ?
C30 H30 0.9800 . ?
C30 C11 1.18(8) 2_667 ?
C30 C11 1.54(2) . ?
C11 C30 1.18(8) 2_667 ?
C11 H11 0.9800 . ?
C11 C33 1.52(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C10 1.56(2) . ?
C31 C34 1.52(2) . ?
C10 C10 1.6(2) 2_667 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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
O5 U1 O4 62.1(3) . . ?
O5 U1 O3 110.7(3) . . ?
O5 U1 O6 52.3(3) . . ?
O5 U1 N2 86.6(3) . . ?
O5 U1 C2 26.5(3) . . ?
O4 U1 N2 24.6(2) . . ?
O4 U1 C2 88.2(3) . . ?
O3 U1 O4 48.8(3) . . ?
O3 U1 N2 24.2(3) . . ?
O3 U1 C2 137.0(4) . . ?
O6 U1 O4 113.9(3) . . ?
O6 U1 O3 162.6(3) . . ?
O6 U1 N2 138.5(3) . . ?
O6 U1 C2 25.8(3) . . ?
O7 U1 O5 120.9(3) . . ?
O7 U1 O4 177.0(3) . . ?
O7 U1 O3 128.3(3) . . ?
O7 U1 O6 69.0(3) . . ?
O7 U1 O8 65.0(2) . 2_575 ?
O7 U1 N2 152.4(3) . . ?
O7 U1 C2 94.7(3) . . ?
O8 U1 O5 172.3(3) 2_575 . ?
O8 U1 O4 112.0(3) 2_575 . ?
O8 U1 O3 63.3(3) 2_575 . ?
O8 U1 O6 134.0(3) 2_575 . ?
O8 U1 N2 87.4(3) 2_575 . ?
O8 U1 C2 159.7(3) 2_575 . ?
O1 U1 O5 93.0(4) . . ?
O1 U1 O4 89.2(4) . . ?
O1 U1 O3 89.9(4) . . ?
O1 U1 O6 87.6(4) . . ?
O1 U1 O7 91.1(4) . . ?
O1 U1 O8 91.9(3) . 2_575 ?
O1 U1 O2 179.0(4) . . ?
O1 U1 N2 89.7(4) . . ?
O1 U1 C2 89.6(4) . . ?
O2 U1 O5 86.3(4) . . ?
O2 U1 O4 89.9(3) . . ?
O2 U1 O3 89.7(4) . . ?
O2 U1 O6 92.5(4) . . ?
O2 U1 O7 89.9(3) . . ?
O2 U1 O8 88.7(3) . 2_575 ?
O2 U1 N2 89.6(4) . . ?
O2 U1 C2 90.1(4) . . ?
C2 U1 N2 112.8(3) . . ?
C2 O5 U1 94.3(7) . . ?
N2 O4 U1 95.5(6) . . ?
N2 O3 U1 98.7(7) . . ?
C2 O6 U1 93.6(8) . . ?
C1 O7 U1 120.5(7) . . ?
C1 O8 U1 121.2(7) . 2_575 ?
C7 N1 C6 121.5(10) . . ?
C7 N1 C8 118.2(11) . . ?
C6 N1 C8 120.2(10) . . ?
O4 N2 U1 59.9(6) . . ?
O4 N2 O9 121.2(10) . . ?
O3 N2 U1 57.1(6) . . ?
O3 N2 O4 117.0(10) . . ?
O3 N2 O9 121.9(10) . . ?
O9 N2 U1 178.9(8) . . ?
O7 C1 O8 126.7(10) . . ?
O7 C1 C1 118.9(12) . 2_575 ?
O8 C1 C1 114.4(12) . 2_575 ?
C4 C3 C2 120.4(12) . . ?
C6 C3 C2 120.5(11) . . ?
C6 C3 C4 118.9(11) . . ?
N1 C7 H7 119.5 . . ?
N1 C7 C5 121.1(13) . . ?
C5 C7 H7 119.5 . . ?
O5 C2 U1 59.2(6) . . ?
O5 C2 C3 118.0(12) . . ?
O6 C2 U1 60.6(7) . . ?
O6 C2 O5 119.7(12) . . ?
O6 C2 C3 122.2(12) . . ?
C3 C2 U1 175.9(10) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(13) . . ?
C5 C4 H4 120.2 . . ?
C7 C5 C4 118.3(14) . . ?
C7 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N1 C6 C3 120.6(10) . . ?
N1 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
C24 N9 C22 112.0(9) . . ?
C24 N9 C23 120.7(9) . . ?
C22 N9 C23 122.7(9) . . ?
C28 N13 C18 112.3(9) . . ?
C28 N13 C27 123.1(9) . . ?
C27 N13 C18 122.8(9) . . ?
C18 N4 C16 121.1(9) . . ?
C15 N4 C18 114.2(9) . . ?
C15 N4 C16 123.8(9) . . ?
C17 N3 C23 123.7(9) . 2_667 ?
C15 N3 C17 113.4(9) . . ?
C15 N3 C23 122.9(9) . 2_667 ?
C16 N5 C19 124.0(9) . . ?
C14 N5 C16 122.0(9) . . ?
C14 N5 C19 112.1(9) . . ?
C24 N10 C21 113.1(9) . . ?
C24 N10 C25 120.8(9) . . ?
C21 N10 C25 123.7(9) . . ?
C20 N11 C25 123.9(9) . . ?
C26 N11 C20 113.8(9) . . ?
C26 N11 C25 120.5(9) . . ?
C29 N8 C22 122.9(9) 2_667 . ?
C12 N8 C22 111.8(9) . . ?
C12 N8 C29 125.3(9) . 2_667 ?
C13 N7 C21 121.4(9) . . ?
C12 N7 C21 112.9(9) . . ?
C12 N7 C13 123.4(9) . . ?
C29 N14 C17 122.7(9) . . ?
C28 N14 C29 121.5(9) . . ?
C28 N14 C17 111.9(9) . . ?
C26 N12 C19 114.0(9) . . ?
C26 N12 C27 121.2(10) . . ?
C19 N12 C27 124.8(9) . . ?
C13 N6 C20 125.1(9) . . ?
C14 N6 C20 111.5(9) . . ?
C14 N6 C13 123.1(10) . . ?
O14 C24 N9 126.6(10) . . ?
O14 C24 N10 125.6(11) . . ?
N9 C24 N10 107.7(10) . . ?
N13 C18 H18 111.4 . . ?
N13 C18 C17 103.5(8) . . ?
N4 C18 N13 116.6(8) . . ?
N4 C18 H18 111.4 . . ?
N4 C18 C17 101.8(8) . . ?
C17 C18 H18 111.4 . . ?
N9 C22 N8 116.7(9) . . ?
N9 C22 H22 111.2 . . ?
N9 C22 C21 103.2(9) . . ?
N8 C22 H22 111.2 . . ?
N8 C22 C21 102.8(8) . . ?
C21 C22 H22 111.2 . . ?
N10 C21 N7 116.0(9) . . ?
N10 C21 C22 102.2(8) . . ?
N10 C21 H21 111.7 . . ?
N7 C21 C22 102.9(8) . . ?
N7 C21 H21 111.7 . . ?
C22 C21 H21 111.7 . . ?
N8 C29 N14 113.8(9) 2_667 . ?
N8 C29 H29A 108.8 2_667 . ?
N8 C29 H29B 108.8 2_667 . ?
N14 C29 H29A 108.8 . . ?
N14 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N11 C20 H20 110.8 . . ?
N11 C20 C19 102.2(9) . . ?
N6 C20 N11 117.0(9) . . ?
N6 C20 H20 110.8 . . ?
N6 C20 C19 104.6(9) . . ?
C19 C20 H20 110.8 . . ?
N4 C16 H16A 108.6 . . ?
N4 C16 H16B 108.6 . . ?
N5 C16 N4 114.5(8) . . ?
N5 C16 H16A 108.6 . . ?
N5 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
O15 C26 N11 126.7(10) . . ?
O15 C26 N12 127.9(11) . . ?
N12 C26 N11 105.3(10) . . ?
N7 C13 H13A 108.6 . . ?
N7 C13 H13B 108.6 . . ?
N6 C13 N7 114.8(9) . . ?
N6 C13 H13A 108.6 . . ?
N6 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
N5 C19 C20 102.3(9) . . ?
N5 C19 H19 111.4 . . ?
N12 C19 N5 115.7(9) . . ?
N12 C19 C20 104.0(8) . . ?
N12 C19 H19 111.4 . . ?
C20 C19 H19 111.4 . . ?
O12 C14 N5 126.6(10) . . ?
O12 C14 N6 124.1(11) . . ?
N5 C14 N6 109.1(10) . . ?
O16 C28 N13 125.3(10) . . ?
O16 C28 N14 125.9(11) . . ?
N14 C28 N13 108.8(9) . . ?
N13 C27 N12 115.6(9) . . ?
N13 C27 H27A 108.4 . . ?
N13 C27 H27B 108.4 . . ?
N12 C27 H27A 108.4 . . ?
N12 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
N3 C17 N14 116.8(9) . . ?
N3 C17 C18 103.3(8) . . ?
N3 C17 H17 111.2 . . ?
N14 C17 C18 102.6(8) . . ?
N14 C17 H17 111.2 . . ?
C18 C17 H17 111.2 . . ?
O13 C15 N4 126.4(11) . . ?
O13 C15 N3 126.4(10) . . ?
N4 C15 N3 107.2(9) . . ?
N9 C23 H23A 108.5 . . ?
N9 C23 H23B 108.5 . . ?
N3 C23 N9 115.1(8) 2_667 . ?
N3 C23 H23A 108.5 2_667 . ?
N3 C23 H23B 108.5 2_667 . ?
H23A C23 H23B 107.5 . . ?
O10 C12 N8 124.3(11) . . ?
O10 C12 N7 126.5(11) . . ?
N7 C12 N8 109.1(10) . . ?
N10 C25 N11 113.6(8) . . ?
N10 C25 H25A 108.9 . . ?
N10 C25 H25B 108.9 . . ?
N11 C25 H25A 108.9 . . ?
N11 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
H17A O17 H17B 104.6 . . ?
H11A O11 H11B 104.6 . . ?
N1 C8 C33 105.7(16) . . ?
C34 C8 N1 121(3) . . ?
C30 C30 H30 90.0 2_667 . ?
C11 C30 C30 62(6) 2_667 2_667 ?
C11 C30 C30 42(4) . 2_667 ?
C11 C30 H30 90.0 2_667 . ?
C11 C30 H30 90.0 . . ?
C11 C30 C11 104(8) 2_667 . ?
C30 C11 C30 76(8) 2_667 . ?
C30 C11 H11 115.0 2_667 . ?
C30 C11 H11 115.0 . . ?
C30 C11 C33 129(8) 2_667 . ?
C33 C11 C30 93(4) . . ?
C33 C11 H11 115.0 . . ?
H31A C31 H31B 108.1 . . ?
C10 C31 H31A 109.6 . . ?
C10 C31 H31B 109.6 . . ?
C34 C31 H31A 109.6 . . ?
C34 C31 H31B 109.6 . . ?
C34 C31 C10 110(4) . . ?
C31 C10 C10 92(5) . 2_667 ?
C31 C10 H10A 113.2 . . ?
C31 C10 H10B 113.2 . . ?
C10 C10 H10A 113.2 2_667 . ?
C10 C10 H10B 113.2 2_667 . ?
H10A C10 H10B 110.6 . . ?
C8 C33 H33A 110.4 . . ?
C8 C33 H33B 110.4 . . ?
C11 C33 C8 107(3) . . ?
C11 C33 H33A 110.4 . . ?
C11 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C8 C34 C31 112(4) . . ?
C8 C34 H34A 109.1 . . ?
C8 C34 H34B 109.1 . . ?
C31 C34 H34A 109.1 . . ?
C31 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?

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 O5 C2 O6 -3.0(15) . . . . ?
U1 O5 C2 C3 176.5(11) . . . . ?
U1 O4 N2 O3 -0.7(12) . . . . ?
U1 O4 N2 O9 -179.7(11) . . . . ?
U1 O3 N2 O4 0.7(12) . . . . ?
U1 O3 N2 O9 179.7(11) . . . . ?
U1 O6 C2 O5 3.0(15) . . . . ?
U1 O6 C2 C3 -176.6(12) . . . . ?
U1 O7 C1 O8 -179.3(8) . . . . ?
U1 O7 C1 C1 -0.5(16) . . . 2_575 ?
U1 O8 C1 O7 179.9(8) 2_575 . . . ?
U1 O8 C1 C1 1.1(15) 2_575 . . 2_575 ?
N1 C7 C5 C4 0(2) . . . . ?
N1 C8 C33 C11 -178(3) . . . . ?
N1 C8 C34 C31 75(5) . . . . ?
C3 C4 C5 C7 -3(2) . . . . ?
C7 N1 C6 C3 0.6(18) . . . . ?
C7 N1 C8 C33 -68(2) . . . . ?
C7 N1 C8 C34 -97(3) . . . . ?
C2 C3 C4 C5 178.9(14) . . . . ?
C2 C3 C6 N1 -177.8(11) . . . . ?
C4 C3 C2 O5 -157.9(14) . . . . ?
C4 C3 C2 O6 22(2) . . . . ?
C4 C3 C6 N1 -3(2) . . . . ?
C6 N1 C7 C5 1(2) . . . . ?
C6 N1 C8 C33 116(2) . . . . ?
C6 N1 C8 C34 87(3) . . . . ?
C6 C3 C2 O5 17(2) . . . . ?
C6 C3 C2 O6 -163.7(14) . . . . ?
C6 C3 C4 C5 4(2) . . . . ?
N9 C22 C21 N10 2.5(10) . . . . ?
N9 C22 C21 N7 -118.2(9) . . . . ?
N13 C18 C17 N3 -124.3(8) . . . . ?
N13 C18 C17 N14 -2.5(10) . . . . ?
N4 C18 C17 N3 -3.0(10) . . . . ?
N4 C18 C17 N14 118.8(8) . . . . ?
N11 C20 C19 N5 -118.6(9) . . . . ?
N11 C20 C19 N12 2.1(10) . . . . ?
N8 C22 C21 N10 124.2(9) . . . . ?
N8 C22 C21 N7 3.6(10) . . . . ?
N6 C20 C19 N5 3.8(10) . . . . ?
N6 C20 C19 N12 124.6(9) . . . . ?
C24 N9 C22 N8 -121.9(10) . . . . ?
C24 N9 C22 C21 -10.0(11) . . . . ?
C24 N9 C23 N3 113.2(10) . . . 2_667 ?
C24 N10 C21 N7 116.7(10) . . . . ?
C24 N10 C21 C22 5.7(11) . . . . ?
C24 N10 C25 N11 -112.7(11) . . . . ?
C18 N13 C28 O16 -171.3(10) . . . . ?
C18 N13 C28 N14 8.9(12) . . . . ?
C18 N13 C27 N12 -89.4(12) . . . . ?
C18 N4 C16 N5 84.9(12) . . . . ?
C18 N4 C15 O13 172.3(10) . . . . ?
C18 N4 C15 N3 -4.3(11) . . . . ?
C22 N9 C24 O14 -165.1(10) . . . . ?
C22 N9 C24 N10 13.9(12) . . . . ?
C22 N9 C23 N3 -92.7(12) . . . 2_667 ?
C22 N8 C12 O10 173.7(10) . . . . ?
C22 N8 C12 N7 -4.4(12) . . . . ?
C21 N10 C24 O14 166.9(10) . . . . ?
C21 N10 C24 N9 -12.2(12) . . . . ?
C21 N10 C25 N11 86.2(12) . . . . ?
C21 N7 C13 N6 -85.9(12) . . . . ?
C21 N7 C12 O10 -170.9(11) . . . . ?
C21 N7 C12 N8 7.2(12) . . . . ?
C29 N8 C22 N9 -69.6(13) 2_667 . . . ?
C29 N8 C22 C21 178.2(9) 2_667 . . . ?
C29 N8 C12 O10 -4.2(17) 2_667 . . . ?
C29 N8 C12 N7 177.7(9) 2_667 . . . ?
C29 N14 C28 O16 11.3(17) . . . . ?
C29 N14 C28 N13 -168.9(9) . . . . ?
C29 N14 C17 N3 -82.0(12) . . . . ?
C29 N14 C17 C18 165.9(9) . . . . ?
C20 N11 C26 O15 -169.8(11) . . . . ?
C20 N11 C26 N12 8.6(12) . . . . ?
C20 N11 C25 N10 -84.0(12) . . . . ?
C20 N6 C13 N7 84.0(13) . . . . ?
C20 N6 C14 O12 170.1(10) . . . . ?
C20 N6 C14 N5 -4.8(12) . . . . ?
C16 N4 C18 N13 -74.5(12) . . . . ?
C16 N4 C18 C17 173.7(8) . . . . ?
C16 N4 C15 O13 3.5(16) . . . . ?
C16 N4 C15 N3 -173.1(9) . . . . ?
C16 N5 C19 N12 76.1(12) . . . . ?
C16 N5 C19 C20 -171.6(9) . . . . ?
C16 N5 C14 O12 -2.2(17) . . . . ?
C16 N5 C14 N6 172.5(9) . . . . ?
C26 N11 C20 N6 -120.2(10) . . . . ?
C26 N11 C20 C19 -6.6(11) . . . . ?
C26 N11 C25 N10 112.1(11) . . . . ?
C26 N12 C19 N5 114.4(10) . . . . ?
C26 N12 C19 C20 3.0(12) . . . . ?
C26 N12 C27 N13 -101.3(12) . . . . ?
C13 N7 C21 N10 79.8(12) . . . . ?
C13 N7 C21 C22 -169.5(9) . . . . ?
C13 N7 C12 O10 -8.4(18) . . . . ?
C13 N7 C12 N8 169.7(9) . . . . ?
C13 N6 C20 N11 -74.0(13) . . . . ?
C13 N6 C20 C19 173.7(9) . . . . ?
C13 N6 C14 O12 -3.4(16) . . . . ?
C13 N6 C14 N5 -178.3(9) . . . . ?
C19 N5 C16 N4 -90.5(12) . . . . ?
C19 N5 C14 O12 -167.1(10) . . . . ?
C19 N5 C14 N6 7.6(12) . . . . ?
C19 N12 C26 O15 171.4(11) . . . . ?
C19 N12 C26 N11 -7.0(12) . . . . ?
C19 N12 C27 N13 82.7(13) . . . . ?
C14 N5 C16 N4 106.3(11) . . . . ?
C14 N5 C19 N12 -119.3(10) . . . . ?
C14 N5 C19 C20 -7.0(11) . . . . ?
C14 N6 C20 N11 112.5(10) . . . . ?
C14 N6 C20 C19 0.3(11) . . . . ?
C14 N6 C13 N7 -103.4(12) . . . . ?
C28 N13 C18 N4 -114.5(10) . . . . ?
C28 N13 C18 C17 -3.6(11) . . . . ?
C28 N13 C27 N12 107.0(12) . . . . ?
C28 N14 C29 N8 -110.4(11) . . . 2_667 ?
C28 N14 C17 N3 120.1(10) . . . . ?
C28 N14 C17 C18 8.0(11) . . . . ?
C27 N13 C18 N4 80.3(12) . . . . ?
C27 N13 C18 C17 -168.9(9) . . . . ?
C27 N13 C28 O16 -6.2(17) . . . . ?
C27 N13 C28 N14 174.0(9) . . . . ?
C27 N12 C26 O15 -5.0(17) . . . . ?
C27 N12 C26 N11 176.6(9) . . . . ?
C27 N12 C19 N5 -69.4(13) . . . . ?
C27 N12 C19 C20 179.2(9) . . . . ?
C17 N3 C15 O13 -174.6(10) . . . . ?
C17 N3 C15 N4 2.0(11) . . . . ?
C17 N14 C29 N8 93.8(12) . . . 2_667 ?
C17 N14 C28 O16 169.5(10) . . . . ?
C17 N14 C28 N13 -10.7(12) . . . . ?
C15 N4 C18 N13 116.3(10) . . . . ?
C15 N4 C18 C17 4.5(11) . . . . ?
C15 N4 C16 N5 -107.0(11) . . . . ?
C15 N3 C17 N14 -110.9(10) . . . . ?
C15 N3 C17 C18 0.8(11) . . . . ?
C23 N9 C24 O14 -8.5(16) . . . . ?
C23 N9 C24 N10 170.5(9) . . . . ?
C23 N9 C22 N8 82.0(12) . . . . ?
C23 N9 C22 C21 -166.1(9) . . . . ?
C23 N3 C17 N14 68.0(13) 2_667 . . . ?
C23 N3 C17 C18 179.7(8) 2_667 . . . ?
C23 N3 C15 O13 6.5(16) 2_667 . . . ?
C23 N3 C15 N4 -176.9(9) 2_667 . . . ?
C12 N8 C22 N9 112.4(10) . . . . ?
C12 N8 C22 C21 0.3(11) . . . . ?
C12 N7 C21 N10 -117.3(10) . . . . ?
C12 N7 C21 C22 -6.6(11) . . . . ?
C12 N7 C13 N6 113.1(12) . . . . ?
C25 N10 C24 O14 3.9(16) . . . . ?
C25 N10 C24 N9 -175.2(9) . . . . ?
C25 N10 C21 N7 -80.8(12) . . . . ?
C25 N10 C21 C22 168.1(9) . . . . ?
C25 N11 C20 N6 75.0(13) . . . . ?
C25 N11 C20 C19 -171.5(9) . . . . ?
C25 N11 C26 O15 -4.4(16) . . . . ?
C25 N11 C26 N12 174.0(9) . . . . ?
C8 N1 C7 C5 -175.2(13) . . . . ?
C8 N1 C6 C3 176.5(12) . . . . ?
C30 C30 C11 C33 129(8) 2_667 . . . ?
C30 C11 C33 C8 -147(8) 2_667 . . . ?
C30 C11 C33 C8 138(6) . . . . ?
C11 C30 C11 C30 0.001(15) 2_667 . . 2_667 ?
C11 C30 C11 C33 129(8) 2_667 . . . ?
C10 C31 C34 C8 138(9) . . . . ?
C34 C31 C10 C10 19(18) . . . 2_667 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_URCP2               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5123     
RESPONSE:  A full set of the crystallography data of this compound was 
collected. However, the high angle data was dominated by noise  
[I/sigma < 2.0] and was omitted by collecting relatively low resolution  
for high-quality crystal data.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT088_URCP2               
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.07 Note   
RESPONSE: The low reflections to parameters ratio is  due  to the number  
of refined parameters necessary to describe the disorder and the weakly 
diffracting nature of the crystal at high angle.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT220_URCP2               
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 8.3 Ratio   
RESPONSE: This alert is caused by the disordered structure.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT234_URCP2               
;
PROBLEM:  Large Hirshfeld Difference C8 --C34 . 0.28 Ang.   
RESPONSE: This alert is caused by the disordered structure.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT420_URCP2               
;
PROBLEM:  D-H Bond Without Acceptor  O17      --H17A     .     Please Check    
RESPONSE: This alert is caused by the missing of hydrogen atoms of solvent 
water molecule, which can not be added onto the parent atoms due to the 
disordered structure.
;
# 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_URCP3
_database_code_depnum_ccdc_archive 'CCDC 2105871'
loop_
_audit_author_name
_audit_author_address
'Feize Li'
;Sichuan University
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H25 N2 O20 S2 U2, C36 H36 N24 O12, 4(H2 O), 4(O)'
_chemical_formula_sum            'C54 H69 N26 O40 S2 U2'
_chemical_formula_weight         2262.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.4914(7)
_cell_length_b                   13.5836(7)
_cell_length_c                   13.6906(6)
_cell_angle_alpha                105.650(2)
_cell_angle_beta                 95.320(2)
_cell_angle_gamma                113.732(2)
_cell_volume                     1993.62(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7925
_cell_measurement_temperature    292.26
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0930 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.6861. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14537
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      292.26
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5629
_reflns_number_total             6611
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.068
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.063
_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)+(0.0797P)²+5.2082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1387
_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 O(H,H) groups
2. Restrained distances
 C9-C10
 1.45 with sigma of 0.02
 C8-C9
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.001
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O20) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.001
Uanis(O22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C10(0.5) C9(0.5) H9(0.5) O19(0.5) O20(0.25) O21(0.25)
5.a Free rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
5.b Rotating group:
 O4(H4A,H4B), O6(H6A,H6B)
5.c Ternary CH refined with riding coordinates:
 C19(H19), C21(H21), C20(H20), C17(H17), C22(H22), C18(H18), C9(H9)
5.d Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C23(H23A,H23B), C15(H15A,H15B), C11(H11A,H11B), C13(H13A,
 H13B), C27(H27A,H27B), C7(H7A,H7B), C8(H8A,H8B)
5.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.99251(2) -1.28295(3) 0.13347(2) 0.02249(13) Uani 1 1 d . . . . .
O13 O -0.5076(6) -0.8382(7) 0.5202(6) 0.0453(17) Uani 1 1 d . . . . .
S1 S -1.16855(18) -1.5957(2) 0.02418(16) 0.0283(5) Uani 1 1 d . . . . .
O7 O -1.1423(5) -1.6487(6) -0.0751(4) 0.0295(14) Uani 1 1 d . . . . .
O8 O -1.2977(6) -1.6429(7) 0.0103(7) 0.062(2) Uani 1 1 d . . . . .
O9 O -1.1081(8) -1.6117(7) 0.1096(5) 0.060(2) Uani 1 1 d . . . . .
O5 O -1.1196(5) -1.4721(5) 0.0389(5) 0.0334(14) Uani 1 1 d . . . . .
O10 O -1.1665(7) -1.1158(8) 0.2414(8) 0.084(3) Uani 1 1 d . . . . .
O4 O -1.2002(5) -1.3208(6) 0.1402(5) 0.0312(14) Uani 1 1 d . . . . .
H4A H -1.2071 -1.2557 0.1802 0.047 Uiso 1 1 d R U . . .
H4B H -1.2359 -1.3718 0.1764 0.047 Uiso 1 1 d R U . . .
O1 O -0.9728(5) -1.3163(6) 0.2477(5) 0.0336(15) Uani 1 1 d . . . . .
O3 O -0.9858(6) -1.1081(5) 0.2423(5) 0.0363(15) Uani 1 1 d . . . . .
O15 O -0.2798(5) -0.4608(6) 0.2492(5) 0.0317(14) Uani 1 1 d . . . . .
O6 O -0.7842(6) -1.1272(6) 0.1994(6) 0.0472(18) Uani 1 1 d . . . . .
H6A H -0.7814 -1.0623 0.1970 0.071 Uiso 1 1 d R U . . .
H6B H -0.7385 -1.1400 0.1575 0.071 Uiso 1 1 d R U . . .
O2 O -1.0149(6) -1.2469(6) 0.0211(5) 0.0375(16) Uani 1 1 d . . . . .
O14 O -0.0815(6) -0.4112(6) 0.4898(6) 0.0421(17) Uani 1 1 d . . . . .
O12 O -0.6795(6) -0.8945(6) 0.2770(5) 0.0391(16) Uani 1 1 d . . . . .
N10 N -0.3256(6) -0.6404(7) 0.2527(5) 0.0267(16) Uani 1 1 d . . . . .
O16 O -0.4660(6) -0.3364(6) 0.2316(6) 0.0444(17) Uani 1 1 d . . . . .
N11 N -0.4599(6) -0.6151(7) 0.1570(5) 0.0253(16) Uani 1 1 d . . . . .
N5 N -0.4835(6) -0.8180(7) 0.2574(6) 0.0328(18) Uani 1 1 d . . . . .
N3 N -0.7467(7) -0.6937(7) 0.1714(6) 0.0338(18) Uani 1 1 d . . . . .
O11 O -0.8784(6) -0.7630(7) 0.2726(6) 0.0493(19) Uani 1 1 d . . . . .
N1 N -0.8364(6) -0.8118(7) 0.4974(6) 0.0334(18) Uani 1 1 d . . . . .
N12 N -0.5910(6) -0.5260(7) 0.1467(6) 0.0325(18) Uani 1 1 d . . . . .
N7 N -0.3169(7) -0.6964(7) 0.5989(6) 0.0352(19) Uani 1 1 d . . . . .
N4 N -0.6179(6) -0.7874(7) 0.1694(6) 0.0310(17) Uani 1 1 d . . . . .
N8 N -0.1492(6) -0.5293(7) 0.5880(6) 0.0332(18) Uani 1 1 d . . . . .
N9 N -0.1982(6) -0.6060(7) 0.4162(6) 0.0283(16) Uani 1 1 d . . . . .
C3 C -0.8844(8) -0.9025(10) 0.4089(8) 0.039(2) Uani 1 1 d . . . . .
H3 H -0.8338 -0.9231 0.3715 0.047 Uiso 1 1 calc R U . . .
N13 N -0.6665(7) -0.4191(8) 0.2387(6) 0.0365(19) Uani 1 1 d . . . . .
C19 C -0.4156(8) -0.7561(9) 0.1953(7) 0.033(2) Uani 1 1 d . . . . .
H19 H -0.3821 -0.8000 0.1503 0.040 Uiso 1 1 calc R U . . .
N6 N -0.3647(6) -0.7785(7) 0.4273(6) 0.0327(17) Uani 1 1 d . . . . .
N2 N -0.8282(6) -0.5868(7) 0.2542(6) 0.0324(18) Uani 1 1 d . . . . .
C26 C -0.3480(7) -0.5614(8) 0.2238(6) 0.0250(19) Uani 1 1 d . . . . .
C25 C -0.5040(7) -0.5563(9) 0.1029(7) 0.032(2) Uani 1 1 d . . . . .
H25A H -0.4366 -0.4873 0.1040 0.039 Uiso 1 1 calc R U . . .
H25B H -0.5398 -0.6047 0.0307 0.039 Uiso 1 1 calc R U . . .
C21 C -0.7184(7) -0.6049(9) 0.1247(7) 0.034(2) Uani 1 1 d . . . . .
H21 H -0.7552 -0.6363 0.0499 0.041 Uiso 1 1 calc R U . . .
C23 C -0.6718(9) -0.3138(9) 0.2939(7) 0.039(2) Uani 1 1 d . . . . .
H23A H -0.7398 -0.3110 0.2565 0.047 Uiso 1 1 calc R U . . .
H23B H -0.5996 -0.2492 0.2946 0.047 Uiso 1 1 calc R U . . .
C16 C -0.4089(8) -0.7791(9) 0.5144(8) 0.034(2) Uani 1 1 d . . . . .
C6 C -0.9092(9) -0.7804(8) 0.5508(8) 0.036(2) Uani 1 1 d . . . . .
H6 H -0.8758 -0.7168 0.6112 0.044 Uiso 1 1 calc R U . . .
C15 C -0.4334(9) -0.8619(9) 0.3268(8) 0.039(2) Uani 1 1 d . . . . .
H15A H -0.4988 -0.9250 0.3367 0.046 Uiso 1 1 calc R U . . .
H15B H -0.3824 -0.8915 0.2932 0.046 Uiso 1 1 calc R U . . .
C11 C -0.9102(7) -0.5566(9) 0.3125(7) 0.035(2) Uani 1 1 d . . . . .
H11A H -0.9533 -0.5300 0.2716 0.042 Uiso 1 1 calc R U . . .
H11B H -0.9689 -0.6246 0.3216 0.042 Uiso 1 1 calc R U . . .
C20 C -0.5101(7) -0.7371(8) 0.1306(7) 0.0277(19) Uani 1 1 d . . . . .
H20 H -0.5233 -0.7753 0.0558 0.033 Uiso 1 1 calc R U . . .
C13 C -0.7350(8) -0.7971(9) 0.1280(8) 0.037(2) Uani 1 1 d . . . . .
H13A H -0.7477 -0.8164 0.0530 0.045 Uiso 1 1 calc R U . . .
H13B H -0.7971 -0.8589 0.1426 0.045 Uiso 1 1 calc R U . . .
C27 C -0.2063(7) -0.6157(9) 0.3073(7) 0.033(2) Uani 1 1 d . . . . .
H27A H -0.1860 -0.6761 0.2726 0.040 Uiso 1 1 calc R U . . .
H27B H -0.1476 -0.5449 0.3027 0.040 Uiso 1 1 calc R U . . .
C2 C -1.0064(8) -0.9653(8) 0.3725(7) 0.0290(19) Uani 1 1 d . . . . .
C12 C -0.8240(7) -0.6889(8) 0.2377(7) 0.032(2) Uani 1 1 d . . . . .
C17 C -0.2022(8) -0.6501(8) 0.5702(7) 0.031(2) Uani 1 1 d . . . . .
H17 H -0.1452 -0.6716 0.6021 0.038 Uiso 1 1 calc R U . . .
C24 C -0.5632(8) -0.4185(9) 0.2079(7) 0.033(2) Uani 1 1 d . . . . .
C28 C -0.1365(7) -0.5036(10) 0.4973(7) 0.035(2) Uani 1 1 d . . . . .
C22 C -0.7708(8) -0.5267(9) 0.1864(7) 0.033(2) Uani 1 1 d . . . . .
H22 H -0.8287 -0.5187 0.1395 0.040 Uiso 1 1 calc R U . . .
C14 C -0.6019(7) -0.8377(8) 0.2394(7) 0.030(2) Uani 1 1 d . . . . .
C5 C -1.0328(9) -0.8409(9) 0.5175(8) 0.043(2) Uani 1 1 d . . . . .
H5 H -1.0826 -0.8194 0.5554 0.052 Uiso 1 1 calc R U . . .
C4 C -1.0799(8) -0.9326(9) 0.4282(8) 0.039(2) Uani 1 1 d . . . . .
H4 H -1.1628 -0.9738 0.4044 0.046 Uiso 1 1 calc R U . . .
C1 C -1.0567(8) -1.0708(9) 0.2767(8) 0.041(2) Uani 1 1 d . . . . .
C7 C -0.7050(10) -0.7424(13) 0.5339(11) 0.070(4) Uani 1 1 d . U . . .
H7A H -0.6848 -0.7133 0.6094 0.084 Uiso 1 1 calc R U . . .
H7B H -0.6663 -0.7911 0.5116 0.084 Uiso 1 1 calc R U . . .
C18 C -0.2361(8) -0.7057(9) 0.4492(7) 0.033(2) Uani 1 1 d . . . . .
H18 H -0.1925 -0.7504 0.4257 0.040 Uiso 1 1 calc R U . . .
O17 O -0.5945(8) -1.1393(9) 0.1258(8) 0.078(3) Uani 1 1 d G . . . .
H17A H -0.6157 -1.1329 0.0679 0.117 Uiso 1 1 d G U . . .
H17B H -0.5951 -1.2046 0.1093 0.117 Uiso 1 1 d G U . . .
O18 O -0.7038(9) -1.0683(12) 0.4414(10) 0.097(4) Uani 1 1 d G . . . .
H18A H -0.6840 -1.0743 0.3832 0.145 Uiso 1 1 d G U . . .
H18B H -0.7707 -1.0655 0.4365 0.145 Uiso 1 1 d G U . . .
C10 C -0.489(4) -0.544(4) 0.449(3) 0.113(13) Uani 0.5 1 d D U P . .
C9 C -0.533(2) -0.565(3) 0.539(3) 0.117(13) Uani 0.5 1 d D U P . .
H9 H -0.4851 -0.5793 0.5892 0.140 Uiso 0.5 1 calc R U P . .
C8 C -0.6574(14) -0.646(2) 0.4955(17) 0.129(7) Uani 1 1 d D U . . .
H8A H -0.6683 -0.6765 0.4206 0.155 Uiso 1 1 calc R U . . .
H8B H -0.7056 -0.6050 0.5082 0.155 Uiso 1 1 calc R U . . .
O19 O -1.138(2) -1.822(2) 0.1533(19) 0.091(6) Uani 0.5 1 d . U P . .
O20 O -1.158(4) -1.866(4) 0.249(3) 0.082(10) Uani 0.25 1 d . U P . .
O21 O -1.220(5) -1.873(5) 0.058(4) 0.108(17) Uani 0.25 1 d . . P . .
O22 O -0.3879(17) -1.0905(19) 0.2765(17) 0.191(7) Uani 1 1 d . 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 O7 2.334(6) 2_325 ?
U1 O5 2.311(6) . ?
U1 O4 2.449(5) . ?
U1 O1 1.764(6) . ?
U1 O3 2.403(6) . ?
U1 O6 2.483(6) . ?
U1 O2 1.767(6) . ?
O13 C16 1.194(11) . ?
S1 O7 1.489(6) . ?
S1 O8 1.447(7) . ?
S1 O9 1.446(7) . ?
S1 O5 1.483(7) . ?
O7 U1 2.334(5) 2_325 ?
O10 C1 1.238(12) . ?
O4 H4A 0.9468 . ?
O4 H4B 0.9493 . ?
O3 C1 1.254(11) . ?
O15 C26 1.210(11) . ?
O6 H6A 0.8775 . ?
O6 H6B 0.8778 . ?
O14 C28 1.203(12) . ?
O12 C14 1.227(11) . ?
N10 C19 1.449(12) . ?
N10 C26 1.355(11) . ?
N10 C27 1.467(10) . ?
O16 C24 1.211(12) . ?
N11 C26 1.380(10) . ?
N11 C25 1.445(11) . ?
N11 C20 1.438(12) . ?
N5 C19 1.447(12) . ?
N5 C15 1.464(12) . ?
N5 C14 1.378(11) . ?
N3 C21 1.450(12) . ?
N3 C13 1.441(13) . ?
N3 C12 1.393(12) . ?
O11 C12 1.214(11) . ?
N1 C3 1.346(13) . ?
N1 C6 1.346(12) . ?
N1 C7 1.476(13) . ?
N12 C25 1.435(11) . ?
N12 C21 1.462(11) . ?
N12 C24 1.354(13) . ?
N7 C23 1.462(11) 2_446 ?
N7 C16 1.390(13) . ?
N7 C17 1.455(11) . ?
N4 C20 1.466(10) . ?
N4 C13 1.460(10) . ?
N4 C14 1.361(12) . ?
N8 C11 1.424(12) 2_446 ?
N8 C17 1.440(12) . ?
N8 C28 1.383(11) . ?
N9 C27 1.450(11) . ?
N9 C28 1.380(13) . ?
N9 C18 1.455(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.372(13) . ?
N13 C23 1.457(13) . ?
N13 C24 1.391(12) . ?
N13 C22 1.441(13) . ?
C19 H19 0.9800 . ?
C19 C20 1.555(12) . ?
N6 C16 1.361(12) . ?
N6 C15 1.439(13) . ?
N6 C18 1.456(11) . ?
N2 C11 1.471(11) . ?
N2 C12 1.368(13) . ?
N2 C22 1.451(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C22 1.564(14) . ?
C23 N7 1.462(11) 2_446 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 N8 1.424(12) 2_446 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C20 H20 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C2 C4 1.376(12) . ?
C2 C1 1.509(14) . ?
C17 H17 0.9800 . ?
C17 C18 1.559(13) . ?
C22 H22 0.9800 . ?
C5 H5 0.9300 . ?
C5 C4 1.359(14) . ?
C4 H4 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.47(2) . ?
C18 H18 0.9800 . ?
O17 H17A 0.8494 . ?
O17 H17B 0.8503 . ?
O18 H18A 0.8496 . ?
O18 H18B 0.8504 . ?
C10 C10 1.69(7) 2_446 ?
C10 C9 1.443(19) . ?
C10 C9 1.35(5) 2_446 ?
C9 C10 1.35(5) 2_446 ?
C9 H9 0.9800 . ?
C9 C8 1.439(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O19 O20 1.58(5) . ?
O19 O21 1.38(6) . ?

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
O7 U1 O4 148.6(2) 2_325 . ?
O7 U1 O3 138.1(2) 2_325 . ?
O7 U1 O6 70.1(2) 2_325 . ?
O5 U1 O7 78.2(2) . 2_325 ?
O5 U1 O4 70.4(2) . . ?
O5 U1 O3 143.6(2) . . ?
O5 U1 O6 148.3(2) . . ?
O4 U1 O6 141.2(2) . . ?
O1 U1 O7 89.3(2) . 2_325 ?
O1 U1 O5 91.4(3) . . ?
O1 U1 O4 91.1(2) . . ?
O1 U1 O3 87.5(3) . . ?
O1 U1 O6 87.7(3) . . ?
O1 U1 O2 178.0(3) . . ?
O3 U1 O4 73.2(2) . . ?
O3 U1 O6 68.0(2) . . ?
O2 U1 O7 92.7(3) . 2_325 ?
O2 U1 O5 89.4(3) . . ?
O2 U1 O4 87.4(2) . . ?
O2 U1 O3 90.8(3) . . ?
O2 U1 O6 92.6(3) . . ?
O8 S1 O7 107.9(4) . . ?
O8 S1 O5 108.8(4) . . ?
O9 S1 O7 109.8(4) . . ?
O9 S1 O8 114.5(5) . . ?
O9 S1 O5 109.7(4) . . ?
O5 S1 O7 105.8(4) . . ?
S1 O7 U1 139.9(3) . 2_325 ?
S1 O5 U1 151.4(4) . . ?
U1 O4 H4A 113.1 . . ?
U1 O4 H4B 114.2 . . ?
H4A O4 H4B 100.1 . . ?
C1 O3 U1 138.9(6) . . ?
U1 O6 H6A 111.0 . . ?
U1 O6 H6B 110.3 . . ?
H6A O6 H6B 103.2 . . ?
C19 N10 C27 121.8(8) . . ?
C26 N10 C19 112.6(7) . . ?
C26 N10 C27 122.5(7) . . ?
C26 N11 C25 122.1(8) . . ?
C26 N11 C20 111.2(7) . . ?
C20 N11 C25 125.0(7) . . ?
C19 N5 C15 123.3(7) . . ?
C14 N5 C19 113.0(7) . . ?
C14 N5 C15 123.5(8) . . ?
C13 N3 C21 123.5(8) . . ?
C12 N3 C21 111.9(8) . . ?
C12 N3 C13 120.9(8) . . ?
C3 N1 C7 121.0(9) . . ?
C6 N1 C3 119.5(8) . . ?
C6 N1 C7 119.4(9) . . ?
C25 N12 C21 123.9(8) . . ?
C24 N12 C25 122.5(8) . . ?
C24 N12 C21 113.5(8) . . ?
C16 N7 C23 121.5(8) . 2_446 ?
C16 N7 C17 112.4(7) . . ?
C17 N7 C23 123.4(8) . 2_446 ?
C13 N4 C20 124.2(8) . . ?
C14 N4 C20 112.9(7) . . ?
C14 N4 C13 122.5(7) . . ?
C11 N8 C17 124.3(8) 2_446 . ?
C28 N8 C11 121.2(9) . 2_446 ?
C28 N8 C17 112.9(8) . . ?
C27 N9 C18 121.9(8) . . ?
C28 N9 C27 123.4(8) . . ?
C28 N9 C18 113.8(7) . . ?
N1 C3 H3 119.3 . . ?
N1 C3 C2 121.4(9) . . ?
C2 C3 H3 119.3 . . ?
C24 N13 C23 121.8(8) . . ?
C24 N13 C22 112.2(8) . . ?
C22 N13 C23 123.9(8) . . ?
N10 C19 H19 111.7 . . ?
N10 C19 C20 102.5(8) . . ?
N5 C19 N10 115.4(8) . . ?
N5 C19 H19 111.7 . . ?
N5 C19 C20 103.3(7) . . ?
C20 C19 H19 111.7 . . ?
C16 N6 C15 121.6(8) . . ?
C16 N6 C18 113.5(8) . . ?
C15 N6 C18 123.3(8) . . ?
C12 N2 C11 122.7(8) . . ?
C12 N2 C22 113.1(8) . . ?
C22 N2 C11 122.2(8) . . ?
O15 C26 N10 125.9(8) . . ?
O15 C26 N11 125.2(8) . . ?
N10 C26 N11 108.9(8) . . ?
N11 C25 H25A 108.8 . . ?
N11 C25 H25B 108.8 . . ?
N12 C25 N11 113.7(7) . . ?
N12 C25 H25A 108.8 . . ?
N12 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N3 C21 N12 115.3(7) . . ?
N3 C21 H21 111.8 . . ?
N3 C21 C22 103.2(7) . . ?
N12 C21 H21 111.8 . . ?
N12 C21 C22 102.2(8) . . ?
C22 C21 H21 111.8 . . ?
N7 C23 H23A 109.0 2_446 . ?
N7 C23 H23B 109.0 2_446 . ?
N13 C23 N7 112.8(8) . 2_446 ?
N13 C23 H23A 109.0 . . ?
N13 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O13 C16 N7 124.9(9) . . ?
O13 C16 N6 127.8(9) . . ?
N6 C16 N7 107.3(8) . . ?
N1 C6 H6 119.4 . . ?
N1 C6 C5 121.3(9) . . ?
C5 C6 H6 119.4 . . ?
N5 C15 H15A 108.7 . . ?
N5 C15 H15B 108.7 . . ?
N6 C15 N5 114.3(8) . . ?
N6 C15 H15A 108.7 . . ?
N6 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N8 C11 N2 113.5(7) 2_446 . ?
N8 C11 H11A 108.9 2_446 . ?
N8 C11 H11B 108.9 2_446 . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N11 C20 N4 114.4(7) . . ?
N11 C20 C19 104.3(7) . . ?
N11 C20 H20 111.6 . . ?
N4 C20 C19 102.8(7) . . ?
N4 C20 H20 111.6 . . ?
C19 C20 H20 111.6 . . ?
N3 C13 N4 112.9(8) . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
N4 C13 H13A 109.0 . . ?
N4 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N10 C27 H27A 108.9 . . ?
N10 C27 H27B 108.9 . . ?
N9 C27 N10 113.3(6) . . ?
N9 C27 H27A 108.9 . . ?
N9 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C3 C2 C4 118.4(9) . . ?
C3 C2 C1 119.8(8) . . ?
C4 C2 C1 121.8(8) . . ?
O11 C12 N3 125.8(10) . . ?
O11 C12 N2 126.8(9) . . ?
N2 C12 N3 107.4(8) . . ?
N7 C17 H17 111.2 . . ?
N7 C17 C18 103.2(7) . . ?
N8 C17 N7 115.3(7) . . ?
N8 C17 H17 111.2 . . ?
N8 C17 C18 104.1(7) . . ?
C18 C17 H17 111.2 . . ?
O16 C24 N12 126.2(9) . . ?
O16 C24 N13 126.0(10) . . ?
N12 C24 N13 107.8(8) . . ?
O14 C28 N8 127.2(10) . . ?
O14 C28 N9 126.5(8) . . ?
N9 C28 N8 106.3(9) . . ?
N13 C22 N2 115.0(8) . . ?
N13 C22 C21 103.7(7) . . ?
N13 C22 H22 111.5 . . ?
N2 C22 C21 103.0(8) . . ?
N2 C22 H22 111.5 . . ?
C21 C22 H22 111.5 . . ?
O12 C14 N5 125.5(9) . . ?
O12 C14 N4 126.6(8) . . ?
N4 C14 N5 107.8(7) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.4(9) . . ?
C4 C5 H5 120.8 . . ?
C2 C4 H4 119.5 . . ?
C5 C4 C2 120.9(9) . . ?
C5 C4 H4 119.5 . . ?
O10 C1 O3 125.6(10) . . ?
O10 C1 C2 116.3(9) . . ?
O3 C1 C2 118.1(8) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 N1 113.7(11) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N9 C18 N6 117.1(7) . . ?
N9 C18 C17 101.9(8) . . ?
N9 C18 H18 111.4 . . ?
N6 C18 C17 102.9(7) . . ?
N6 C18 H18 111.4 . . ?
C17 C18 H18 111.4 . . ?
H17A O17 H17B 104.5 . . ?
H18A O18 H18B 109.4 . . ?
C9 C10 C10 55(2) 2_446 2_446 ?
C9 C10 C10 50(2) . 2_446 ?
C9 C10 C9 106(3) 2_446 . ?
C10 C9 C10 74(3) 2_446 . ?
C10 C9 H9 118.8 2_446 . ?
C10 C9 H9 118.8 . . ?
C10 C9 C8 114(3) 2_446 . ?
C8 C9 C10 104(3) . . ?
C8 C9 H9 118.8 . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
C9 C8 C7 117.0(19) . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
O21 O19 O20 124(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 O10 -17.8(19) . . . . ?
U1 O3 C1 C2 159.1(7) . . . . ?
O7 S1 O5 U1 -120.0(8) . . . . ?
O8 S1 O7 U1 -141.5(6) . . . 2_325 ?
O8 S1 O5 U1 124.4(8) . . . . ?
O9 S1 O7 U1 -16.1(8) . . . 2_325 ?
O9 S1 O5 U1 -1.6(9) . . . . ?
O5 S1 O7 U1 102.2(6) . . . 2_325 ?
N10 C19 C20 N11 1.9(8) . . . . ?
N10 C19 C20 N4 -117.9(7) . . . . ?
N5 C19 C20 N11 122.1(8) . . . . ?
N5 C19 C20 N4 2.3(9) . . . . ?
N3 C21 C22 N13 116.6(7) . . . . ?
N3 C21 C22 N2 -3.7(9) . . . . ?
N1 C3 C2 C4 0.7(15) . . . . ?
N1 C3 C2 C1 -176.1(9) . . . . ?
N1 C6 C5 C4 -1.0(16) . . . . ?
N1 C7 C8 C9 172(3) . . . . ?
N12 C21 C22 N13 -3.5(8) . . . . ?
N12 C21 C22 N2 -123.7(7) . . . . ?
N7 C17 C18 N9 119.9(7) . . . . ?
N7 C17 C18 N6 -1.9(9) . . . . ?
N8 C17 C18 N9 -0.9(8) . . . . ?
N8 C17 C18 N6 -122.6(7) . . . . ?
C3 N1 C6 C5 1.2(14) . . . . ?
C3 N1 C7 C8 90.9(16) . . . . ?
C3 C2 C4 C5 -0.5(15) . . . . ?
C3 C2 C1 O10 -172.0(11) . . . . ?
C3 C2 C1 O3 10.8(14) . . . . ?
C19 N10 C26 O15 -169.8(8) . . . . ?
C19 N10 C26 N11 7.9(9) . . . . ?
C19 N10 C27 N9 -93.8(10) . . . . ?
C19 N5 C15 N6 82.4(12) . . . . ?
C19 N5 C14 O12 175.0(9) . . . . ?
C19 N5 C14 N4 -2.4(11) . . . . ?
C26 N10 C19 N5 -117.3(8) . . . . ?
C26 N10 C19 C20 -5.9(9) . . . . ?
C26 N10 C27 N9 107.7(9) . . . . ?
C26 N11 C25 N12 -103.7(9) . . . . ?
C26 N11 C20 N4 114.2(7) . . . . ?
C26 N11 C20 C19 2.6(9) . . . . ?
C25 N11 C26 O15 5.0(13) . . . . ?
C25 N11 C26 N10 -172.6(7) . . . . ?
C25 N11 C20 N4 -80.1(10) . . . . ?
C25 N11 C20 C19 168.3(7) . . . . ?
C25 N12 C21 N3 71.9(11) . . . . ?
C25 N12 C21 C22 -176.9(7) . . . . ?
C25 N12 C24 O16 1.3(14) . . . . ?
C25 N12 C24 N13 -178.8(7) . . . . ?
C21 N3 C13 N4 91.9(10) . . . . ?
C21 N3 C12 O11 166.4(9) . . . . ?
C21 N3 C12 N2 -12.6(10) . . . . ?
C21 N12 C25 N11 -81.9(10) . . . . ?
C21 N12 C24 O16 -174.9(9) . . . . ?
C21 N12 C24 N13 5.0(10) . . . . ?
C23 N7 C16 O13 9.4(15) 2_446 . . . ?
C23 N7 C16 N6 -170.6(8) 2_446 . . . ?
C23 N7 C17 N8 -79.2(10) 2_446 . . . ?
C23 N7 C17 C18 168.0(8) 2_446 . . . ?
C23 N13 C24 O16 8.2(14) . . . . ?
C23 N13 C24 N12 -171.7(8) . . . . ?
C23 N13 C22 N2 -77.7(11) . . . . ?
C23 N13 C22 C21 170.5(8) . . . . ?
C16 N7 C17 N8 119.3(9) . . . . ?
C16 N7 C17 C18 6.5(10) . . . . ?
C16 N6 C15 N5 105.2(10) . . . . ?
C16 N6 C18 N9 -114.1(9) . . . . ?
C16 N6 C18 C17 -3.3(10) . . . . ?
C6 N1 C3 C2 -1.1(14) . . . . ?
C6 N1 C7 C8 -85.8(17) . . . . ?
C6 C5 C4 C2 0.6(16) . . . . ?
C15 N5 C19 N10 -73.1(11) . . . . ?
C15 N5 C19 C20 175.9(8) . . . . ?
C15 N5 C14 O12 -1.1(15) . . . . ?
C15 N5 C14 N4 -178.4(8) . . . . ?
C15 N6 C16 O13 -6.2(15) . . . . ?
C15 N6 C16 N7 173.9(8) . . . . ?
C15 N6 C18 N9 79.7(12) . . . . ?
C15 N6 C18 C17 -169.5(8) . . . . ?
C11 N8 C17 N7 76.5(10) 2_446 . . . ?
C11 N8 C17 C18 -171.2(7) 2_446 . . . ?
C11 N8 C28 O14 -3.1(13) 2_446 . . . ?
C11 N8 C28 N9 176.0(7) 2_446 . . . ?
C11 N2 C12 N3 173.9(7) . . . . ?
C11 N2 C12 O11 -5.1(14) . . . . ?
C11 N2 C22 N13 80.1(10) . . . . ?
C11 N2 C22 C21 -167.7(7) . . . . ?
C20 N11 C26 O15 171.2(8) . . . . ?
C20 N11 C26 N10 -6.4(9) . . . . ?
C20 N11 C25 N12 92.0(10) . . . . ?
C20 N4 C13 N3 -82.8(11) . . . . ?
C20 N4 C14 O12 -173.2(9) . . . . ?
C20 N4 C14 N5 4.1(10) . . . . ?
C13 N3 C21 N12 -80.9(11) . . . . ?
C13 N3 C21 C22 168.6(7) . . . . ?
C13 N3 C12 O11 7.2(14) . . . . ?
C13 N3 C12 N2 -171.8(7) . . . . ?
C13 N4 C20 N11 71.4(11) . . . . ?
C13 N4 C20 C19 -176.2(8) . . . . ?
C13 N4 C14 O12 -0.9(15) . . . . ?
C13 N4 C14 N5 176.4(8) . . . . ?
C27 N10 C19 N5 82.2(10) . . . . ?
C27 N10 C19 C20 -166.4(7) . . . . ?
C27 N10 C26 O15 -9.4(13) . . . . ?
C27 N10 C26 N11 168.2(7) . . . . ?
C27 N9 C28 O14 -0.7(13) . . . . ?
C27 N9 C28 N8 -179.8(7) . . . . ?
C27 N9 C18 N6 -72.1(10) . . . . ?
C27 N9 C18 C17 176.5(6) . . . . ?
C12 N3 C21 N12 120.5(9) . . . . ?
C12 N3 C21 C22 10.0(9) . . . . ?
C12 N3 C13 N4 -111.3(9) . . . . ?
C12 N2 C11 N8 108.9(10) . . . 2_446 ?
C12 N2 C22 N13 -115.8(9) . . . . ?
C12 N2 C22 C21 -3.7(9) . . . . ?
C17 N7 C16 O13 171.3(9) . . . . ?
C17 N7 C16 N6 -8.7(10) . . . . ?
C17 N8 C28 O14 -169.4(8) . . . . ?
C17 N8 C28 N9 9.7(9) . . . . ?
C24 N12 C25 N11 102.4(10) . . . . ?
C24 N12 C21 N3 -112.0(9) . . . . ?
C24 N12 C21 C22 -0.8(9) . . . . ?
C24 N13 C23 N7 -113.0(9) . . . 2_446 ?
C24 N13 C22 N2 118.5(8) . . . . ?
C24 N13 C22 C21 6.8(9) . . . . ?
C28 N8 C17 N7 -117.7(8) . . . . ?
C28 N8 C17 C18 -5.4(9) . . . . ?
C28 N9 C27 N10 -108.0(9) . . . . ?
C28 N9 C18 N6 118.3(9) . . . . ?
C28 N9 C18 C17 7.0(9) . . . . ?
C22 N13 C23 N7 84.7(10) . . . 2_446 ?
C22 N13 C24 O16 172.4(9) . . . . ?
C22 N13 C24 N12 -7.5(10) . . . . ?
C22 N2 C11 N8 -88.6(10) . . . 2_446 ?
C22 N2 C12 N3 9.9(10) . . . . ?
C22 N2 C12 O11 -169.1(9) . . . . ?
C14 N5 C19 N10 110.8(9) . . . . ?
C14 N5 C19 C20 -0.1(11) . . . . ?
C14 N5 C15 N6 -102.0(10) . . . . ?
C14 N4 C20 N11 -116.5(8) . . . . ?
C14 N4 C20 C19 -4.0(10) . . . . ?
C14 N4 C13 N3 105.7(10) . . . . ?
C4 C2 C1 O10 11.2(16) . . . . ?
C4 C2 C1 O3 -165.9(9) . . . . ?
C1 C2 C4 C5 176.3(10) . . . . ?
C7 N1 C3 C2 -177.8(10) . . . . ?
C7 N1 C6 C5 178.0(11) . . . . ?
C18 N9 C27 N10 83.5(10) . . . . ?
C18 N9 C28 O14 168.7(8) . . . . ?
C18 N9 C28 N8 -10.4(9) . . . . ?
C18 N6 C16 O13 -172.6(10) . . . . ?
C18 N6 C16 N7 7.4(11) . . . . ?
C18 N6 C15 N5 -89.7(10) . . . . ?
C10 C10 C9 C8 111(4) 2_446 . . . ?
C10 C9 C8 C7 137(3) . . . . ?
C10 C9 C8 C7 -144(4) 2_446 . . . ?
C9 C10 C9 C10 0.003(4) 2_446 . . 2_446 ?
C9 C10 C9 C8 111(4) 2_446 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_URCP3               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.943 Why?     
RESPONSE: The completeness of data is less than the usual 99-100% for this 
compound, however it is only the very high angle data that is incomplete. This
will always be a problem when macrocyclic molecule such as cucurbituril is 
involved in the single crystal structure.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT306_URCP3               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O22 Check      
RESPONSE: This oxygen atom belongs to solvent water molecule. Due to the 
disordered structure of the solvent, related hydrogen atoms cannot be added.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT415_URCP3               
;
PROBLEM: Short Inter D-H..H-X       H5       ..H18B     .       1.92 Ang.  
                                              -2-x,-2-y,1-z  =      2_336 Check      
RESPONSE: This alert is caused by the existence of hydrogen bond between 
these molecules.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT417_URCP3               
;
PROBLEM: Short Inter D-H..H-D       H6B      ..H17A     .       2.04 Ang.  
                                                      x,y,z  =      1_555 Check   
RESPONSE: This alert is caused by the existence of hydrogen bond between 
these molecules.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT420_URCP3               
;
PROBLEM: D-H Bond Without Acceptor  O18      --H18B     .     Please Check  
RESPONSE: This the acceptor atom should be one of the solvent water molecule. 
However, related hydrogen atoms cannot be added due to the disordered 
structure of the solvent.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT911_URCP3               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        386 Report  
RESPONSE: This represents only a very small number of reflections compared
with the total number that were collected, and may result from weak diffraction,
or partial obstruction by the beamstop.
;
# 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_URCP5
_database_code_depnum_ccdc_archive 'CCDC 2105873'
loop_
_audit_author_name
_audit_author_address
'Feize Li'
;Sichuan University
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C296 H328 N112 O148 S8 U12, 20(H2 O), 8(O), 4(C36 H36 N24 O12)'
_chemical_formula_sum            'C440 H512 N208 O224 S8 U12'
_chemical_formula_weight         15411.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.0996(13)
_cell_length_b                   18.4319(11)
_cell_length_c                   33.9541(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.095(2)
_cell_angle_gamma                90
_cell_volume                     14080.7(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    143.01
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.366
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    10.850
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3779
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.1380
0.00 -1.00 0.00 0.1490
0.00 -2.00 1.00 0.1560
0.00 1.00 -2.00 0.1650
0.00 0.00 -1.00 0.1190
0.00 0.00 1.00 0.1030
-1.00 2.00 1.00 0.1640
-1.00 2.00 0.00 0.1770
-1.00 2.00 2.00 0.1470
-1.00 1.00 -2.00 0.1470
-1.00 1.00 -1.00 0.1600
-2.00 2.00 -1.00 0.1630
2.00 -2.00 1.00 0.1390
1.00 -1.00 0.00 0.1340
2.00 -2.00 -1.00 0.1430
1.00 -1.00 -1.00 0.1500
2.00 -1.00 2.00 0.1130
-1.00 1.00 2.00 0.1210
1.00 -1.00 -2.00 0.1500
-1.00 0.00 -1.00 0.0700
1.00 0.00 1.00 0.0720
-2.00 1.00 1.00 0.1190
2.00 -1.00 -1.00 0.1270
2.00 0.00 1.00 0.0600
-2.00 0.00 -1.00 0.0590
-2.00 1.00 2.00 0.1110
1.00 0.00 0.00 0.0510
-1.00 0.00 0.00 0.0580
2.00 1.00 2.00 0.0790
-2.00 0.00 1.00 0.0810
1.00 1.00 2.00 0.0850
-2.00 -1.00 -1.00 0.0910
2.00 1.00 1.00 0.0810
-1.00 0.00 1.00 0.0960
1.00 0.00 -1.00 0.1090
2.00 1.00 0.00 0.1010
1.00 1.00 1.00 0.0990
-1.00 -1.00 -1.00 0.1080
-1.00 0.00 2.00 0.1030
-1.00 -1.00 0.00 0.1190
1.00 1.00 0.00 0.1270
2.00 1.00 -2.00 0.1470
1.00 0.00 -2.00 0.1270
0.00 1.00 2.00 0.1150
0.00 -1.00 -2.00 0.1510
-1.00 -2.00 -2.00 0.1280
1.00 2.00 2.00 0.1180
-1.00 -2.00 -1.00 0.1210
1.00 2.00 1.00 0.1290
-1.00 0.00 -2.00 0.0800

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            190705
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.532
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      143.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23361
_reflns_number_total             25654
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         5.107
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2045
_refine_ls_number_reflns         25654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+89.0799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1159
_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 O(H,H) groups
2. Others
 Fixed Sof: O53(0.75) O56(0.75) H56A(0.75) H56B(0.75) O54(0.75) H54A(0.75)
 H54B(0.75) O55(0.5) H55C(0.5) H55D(0.5) O58(0.25)
3.a Free rotating group:
 O51(H51C,H51D), O49(H49C,H49D), O50(H50A,H50B), O56(H56A,H56B), O54(H54A,
 H54B), O55(H55C,H55D)
3.b Rotating group:
 O17(H17A,H17B)
3.c Ternary CH refined with riding coordinates:
 C32(H32), C33(H33), C42(H42), C41(H41), C39(H39), C40(H40), C38(H38),
 C43(H43), C35(H35), C34(H34), C36(H36), C37(H37), C93(H93), C89(H89), C96(H96),
  C94(H94), C90(H90), C95(H95), C91(H91), C92(H92), C97(H97), C88(H88),
 C87(H87), C98(H98)
3.d Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C45(H45A,H45B), C66(H66A,H66B), C67(H67A,H67B), C64(H64A,
 H64B), C65(H65A,H65B), C63(H63A,H63B), C10(H10A,H10B), C31(H31A,H31B),
 C68(H68A,H68B), C7(H7A,H7B), C47(H47A,H47B), C9(H9A,H9B), C27(H27A,H27B),
 C62(H62A,H62B), C13(H13A,H13B), C53(H53A,H53B), C21(H21A,H21B), C51(H51A,H51B),
  C8(H8A,H8B), C55(H55A,H55B), C12(H12A,H12B), C11(H11A,H11B), C23(H23A,H23B),
 C49(H49A,H49B), C29(H29A,H29B), C85(H85A,H85B), C83(H83A,H83B), C103(H10C,
 H10D), C81(H81A,H81B), C75(H75A,H75B), C79(H79A,H79B), C107(H10E,H10F),
 C105(H10G,H10H), C109(H10I,H10J), C101(H10K,H10L), C99(H99A,H99B), C77(H77A,
 H77B)
3.e Aromatic/amide H refined with riding coordinates:
 C69(H69), C3(H3), C59(H59), C14(H14), C6(H6), C15(H15), C18(H18), C58(H58),
 C17(H17), C72(H72), C4(H4), C70(H70), C60(H60), C5(H5), C61(H61), C71(H71)
;
_atom_sites_solution_hydrogens   mixed
_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 0.58792(2) 0.73475(2) 0.88923(2) 0.02090(6) Uani 1 1 d . . . . .
U2 U 0.42092(2) 0.74331(2) 0.86603(2) 0.02123(6) Uani 1 1 d . . . . .
U3 U 0.21478(2) 0.56111(2) 0.86772(2) 0.02397(6) Uani 1 1 d . . . . .
S2 S 0.30552(6) 0.67413(8) 0.81595(4) 0.0278(3) Uani 1 1 d . . . . .
S1 S 0.70086(7) 0.79823(10) 0.94393(4) 0.0347(3) Uani 1 1 d . . . . .
O7 O 0.50124(18) 0.6888(2) 0.84677(11) 0.0240(8) Uani 1 1 d . . . . .
O11 O 0.3107(2) 0.7323(2) 0.84766(13) 0.0298(9) Uani 1 1 d . . . . .
O6 O 0.50716(19) 0.7909(2) 0.90782(11) 0.0257(8) Uani 1 1 d . . . . .
O28 O 0.1920(2) 0.2768(3) 0.91688(13) 0.0351(10) Uani 1 1 d . . . . .
O9 O 0.41980(19) 0.8095(2) 0.82779(12) 0.0251(8) Uani 1 1 d . . . . .
O12 O 0.36770(17) 0.6630(2) 0.81270(12) 0.0242(8) Uani 1 1 d . . . . .
O5 O 0.6370(2) 0.8128(2) 0.94437(12) 0.0317(9) Uani 1 1 d . . . . .
O10 O 0.3834(2) 0.6731(3) 0.40536(13) 0.0346(10) Uani 1 1 d . . . . .
O4 O 0.6964(2) 0.7538(3) 0.90660(14) 0.0382(11) Uani 1 1 d . . . . .
O18 O -0.1773(2) 0.4151(3) 1.07466(14) 0.0402(11) Uani 1 1 d . . . . .
O19 O 0.14025(19) 0.4645(3) 0.87397(12) 0.0306(9) Uani 1 1 d . . . . .
O22 O 0.7294(2) 0.7563(3) 0.97935(15) 0.0438(12) Uani 1 1 d . . . . .
O23 O 0.2370(2) 0.4889(3) 0.75740(14) 0.0392(11) Uani 1 1 d . . . . .
O20 O 0.2685(2) 0.6977(4) 0.77863(15) 0.0492(14) Uani 1 1 d . . . . .
O24 O 0.0449(2) 0.4443(3) 0.78665(15) 0.0419(12) Uani 1 1 d . . . . .
O27 O 0.1499(2) 0.0908(3) 0.87633(15) 0.0444(12) Uani 1 1 d . . . . .
O16 O 0.2850(2) 0.6066(3) 0.83206(15) 0.0455(13) Uani 1 1 d . . . . .
O3 O 0.6276(2) 0.6479(3) 0.85302(15) 0.0456(12) Uani 1 1 d . . . . .
O30 O -0.2047(2) 0.2543(3) 0.82766(18) 0.0528(15) Uani 1 1 d . . . . .
O1 O 0.58774(19) 0.6686(2) 0.92678(12) 0.0277(9) Uani 1 1 d . . . . .
O34 O -0.0733(2) 0.4307(3) 0.96136(15) 0.0401(12) Uani 1 1 d . . . . .
O8 O 0.4212(2) 0.6747(3) 0.90209(14) 0.0375(11) Uani 1 1 d . . . . .
O25 O 0.0083(2) 0.2540(3) 0.74336(16) 0.0443(12) Uani 1 1 d . . . . .
O33 O -0.0085(2) 0.2570(3) 1.01242(16) 0.0433(12) Uani 1 1 d . . . . .
O29 O -0.1735(2) 0.4245(4) 0.86305(16) 0.0519(14) Uani 1 1 d . . . . .
O15 O 0.2069(3) 0.4835(3) 0.81457(18) 0.0589(17) Uani 1 1 d . . . . .
O21 O 0.7323(3) 0.8653(4) 0.94162(18) 0.0590(16) Uani 1 1 d . . . . .
O36 O 0.3035(3) 0.6049(3) 0.38734(16) 0.0530(14) Uani 1 1 d . . . . .
N33 N 0.1097(2) 0.4457(3) 0.93333(15) 0.0293(11) Uani 1 1 d . . . . .
N31 N 0.1536(2) 0.2129(3) 0.96401(16) 0.0332(12) Uani 1 1 d . . . . .
O17 O 0.2705(3) 0.6612(3) 0.90716(16) 0.0467(13) Uani 1 1 d . . . A 1
H17A H 0.3001 0.6435 0.9254 0.070 Uiso 1 1 d R U . A 1
H17B H 0.2876 0.6873 0.8915 0.070 Uiso 1 1 d R U . A 1
N46 N 0.0283(3) 0.4384(3) 0.96925(17) 0.0356(13) Uani 1 1 d . . . . .
O51 O 0.3312(3) 0.4980(3) 1.01401(16) 0.0548(14) Uani 1 1 d G . . . .
H51C H 0.3505 0.5282 1.0020 0.082 Uiso 1 1 d G U . . .
H51D H 0.3010 0.4842 0.9951 0.082 Uiso 1 1 d G U . . .
N45 N 0.0689(2) 0.3247(3) 0.99875(16) 0.0330(12) Uani 1 1 d . . . . .
O26 O 0.0609(2) 0.0716(3) 0.78946(16) 0.0489(13) Uani 1 1 d . . . . .
O2 O 0.5872(2) 0.8031(2) 0.85223(13) 0.0342(10) Uani 1 1 d . . . . .
O49 O 0.2951(3) 0.0198(3) 1.00561(19) 0.0577(15) Uani 1 1 d G . . . .
H49C H 0.2698 0.0107 1.0205 0.086 Uiso 1 1 d G U . . .
H49D H 0.3064 -0.0226 0.9992 0.086 Uiso 1 1 d G U . . .
N36 N -0.0569(3) 0.4301(4) 0.77563(17) 0.0377(13) Uani 1 1 d . . . . .
N4 N 0.3415(3) 0.7299(3) 0.51093(16) 0.0383(14) Uani 1 1 d . . . . .
N1 N 0.1473(2) 0.2752(3) 0.79354(16) 0.0313(11) Uani 1 1 d . . . . .
O31 O -0.1417(3) 0.0848(4) 0.88055(19) 0.0590(16) Uani 1 1 d . . . . .
N37 N -0.0795(2) 0.3100(4) 0.74776(17) 0.0386(13) Uani 1 1 d . . . . .
N44 N 0.0796(3) 0.2056(3) 1.00569(17) 0.0356(12) Uani 1 1 d . . . . .
N32 N 0.1514(2) 0.3341(3) 0.96483(15) 0.0310(11) Uani 1 1 d . . . . .
O32 O -0.0466(3) 0.0805(4) 0.97142(19) 0.0593(16) Uani 1 1 d . . . . .
C73 C 0.3183(3) 0.6671(3) 0.44899(18) 0.0290(13) Uani 1 1 d . . . . .
C20 C 0.1684(3) 0.2745(4) 0.94556(18) 0.0303(13) Uani 1 1 d . . . . .
N34 N 0.0532(2) 0.5123(3) 0.88525(16) 0.0347(12) Uani 1 1 d . . . . .
N2 N -0.1580(3) 0.2932(4) 0.95591(18) 0.0417(15) Uani 1 1 d . . . . .
O14 O 0.1607(2) 0.6204(3) 0.83836(15) 0.0452(12) Uani 1 1 d . . . . .
N38 N -0.0754(3) 0.1899(4) 0.74931(18) 0.0422(15) Uani 1 1 d . . . . .
N51 N -0.1539(3) 0.1912(4) 0.78715(18) 0.0443(16) Uani 1 1 d . . . . .
O52 O 0.3556(3) 0.6030(4) 0.96399(17) 0.0638(17) Uani 1 1 d . . . . .
C25 C -0.0534(3) 0.1176(5) 0.7459(2) 0.0462(19) Uani 1 1 d . . . . .
H25A H -0.0168 0.1209 0.7354 0.055 Uiso 1 1 calc R U . . .
H25B H -0.0833 0.0906 0.7257 0.055 Uiso 1 1 calc R U . . .
N47 N -0.0295(3) 0.5002(4) 0.91898(17) 0.0395(14) Uani 1 1 d . . . . .
C44 C -0.0301(3) 0.4529(4) 0.9508(2) 0.0352(15) Uani 1 1 d . . . . .
N50 N -0.1662(2) 0.3106(4) 0.77832(18) 0.0426(15) Uani 1 1 d . . . . .
N48 N -0.0955(3) 0.4944(4) 0.85332(18) 0.0437(15) Uani 1 1 d . . . . .
N35 N -0.0137(3) 0.5143(3) 0.81928(17) 0.0389(13) Uani 1 1 d . . . . .
N3 N 0.6772(3) 0.6871(3) 0.74802(17) 0.0436(15) Uani 1 1 d . . . . .
N30 N 0.1327(3) 0.0894(4) 0.94029(19) 0.0466(16) Uani 1 1 d . . . . .
C69 C 0.3561(3) 0.7093(3) 0.47627(18) 0.0316(14) Uani 1 1 d . . . . .
H69 H 0.3929 0.7243 0.4708 0.038 Uiso 1 1 calc R U . . .
C45 C 0.0444(3) 0.3943(4) 1.0050(2) 0.0371(15) Uani 1 1 d . . . . .
H45A H 0.0086 0.3867 1.0160 0.045 Uiso 1 1 calc R U . . .
H45B H 0.0737 0.4211 1.0256 0.045 Uiso 1 1 calc R U . . .
N49 N -0.1489(3) 0.4344(4) 0.80122(18) 0.0422(14) Uani 1 1 d . . . . .
C3 C 0.1684(3) 0.3424(4) 0.80131(19) 0.0319(14) Uani 1 1 d . . . . .
H3 H 0.1671 0.3646 0.8263 0.038 Uiso 1 1 calc R U . . .
N39 N -0.0403(3) 0.0768(4) 0.7830(2) 0.0464(16) Uani 1 1 d . . . . .
N52 N -0.1244(3) 0.0738(4) 0.8164(2) 0.0492(17) Uani 1 1 d . . . . .
N43 N 0.0545(3) 0.0848(4) 0.9791(2) 0.0468(15) Uani 1 1 d . . . . .
C66 C 0.4690(4) 0.7683(3) 0.6011(2) 0.0374(16) Uani 1 1 d . . . . .
H66A H 0.4494 0.8064 0.6140 0.045 Uiso 1 1 calc R U . . .
H66B H 0.4959 0.7926 0.5863 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1039(3) 0.4741(4) 0.89560(18) 0.0289(13) Uani 1 1 d . . . . .
N40 N 0.0129(3) 0.0022(4) 0.8292(2) 0.0496(16) Uani 1 1 d . . . . .
C67 C 0.4227(3) 0.7277(3) 0.5716(2) 0.0321(14) Uani 1 1 d . . . . .
H67A H 0.3972 0.7012 0.5866 0.039 Uiso 1 1 calc R U . . .
H67B H 0.4425 0.6914 0.5577 0.039 Uiso 1 1 calc R U . . .
C52 C -0.1782(3) 0.2526(5) 0.8005(2) 0.045(2) Uani 1 1 d . . . . .
C28 C -0.0034(3) 0.4596(4) 0.79324(19) 0.0366(15) Uani 1 1 d . . . . .
O57 O 0.7062(4) 0.5780(4) 0.8763(2) 0.083(3) Uani 1 1 d . . . B 1
C64 C 0.5561(4) 0.7574(4) 0.6619(2) 0.0416(17) Uani 1 1 d . . . . .
H64A H 0.5830 0.7786 0.6461 0.050 Uiso 1 1 calc R U . . .
H64B H 0.5402 0.7977 0.6757 0.050 Uiso 1 1 calc R U . . .
C65 C 0.5057(3) 0.7206(4) 0.6338(2) 0.0410(16) Uani 1 1 d . . . . .
H65A H 0.4790 0.6997 0.6499 0.049 Uiso 1 1 calc R U . . .
H65B H 0.5219 0.6798 0.6206 0.049 Uiso 1 1 calc R U . . .
O35 O -0.1181(3) 0.3178(4) 1.08083(18) 0.074(2) Uani 1 1 d . . . . .
C63 C 0.5906(3) 0.7079(4) 0.6929(2) 0.0377(15) Uani 1 1 d . . . . .
H63A H 0.6032 0.6655 0.6790 0.045 Uiso 1 1 calc R U . . .
H63B H 0.5643 0.6899 0.7100 0.045 Uiso 1 1 calc R U . . .
C59 C 0.6612(3) 0.6756(4) 0.78342(19) 0.0369(15) Uani 1 1 d . . . . .
H59 H 0.6293 0.7023 0.7897 0.044 Uiso 1 1 calc R U . . .
C57 C 0.6910(3) 0.6251(4) 0.8103(2) 0.0350(14) Uani 1 1 d . . . . .
O13 O 0.2683(2) 0.5031(3) 0.89779(18) 0.0480(13) Uani 1 1 d . . . . .
C10 C -0.0039(3) 0.2775(5) 0.8768(2) 0.0437(17) Uani 1 1 d . . . . .
H10A H -0.0279 0.3075 0.8549 0.052 Uiso 1 1 calc R U . . .
H10B H 0.0187 0.3106 0.8976 0.052 Uiso 1 1 calc R U . . .
C14 C -0.1979(3) 0.3378(6) 0.9330(2) 0.052(2) Uani 1 1 d . . . . .
H14 H -0.2063 0.3338 0.9043 0.063 Uiso 1 1 calc R U . . .
N41 N -0.0655(3) 0.0150(4) 0.8669(2) 0.0504(17) Uani 1 1 d . . . . .
C1 C 0.2146(3) 0.4568(4) 0.78207(19) 0.0316(14) Uani 1 1 d . . . . .
C74 C 0.3352(3) 0.6463(3) 0.41020(18) 0.0314(14) Uani 1 1 d . . . . .
C16 C -0.1706(3) 0.3522(4) 1.0154(2) 0.0344(15) Uani 1 1 d . . . . .
N29 N 0.0807(3) 0.0144(4) 0.8946(2) 0.0525(17) Uani 1 1 d . . . . .
C24 C 0.0160(3) 0.0532(4) 0.8001(2) 0.0448(19) Uani 1 1 d . . . . .
C31 C 0.1624(3) 0.4082(4) 0.95457(19) 0.0336(14) Uani 1 1 d . . . . .
H31A H 0.1798 0.4351 0.9797 0.040 Uiso 1 1 calc R U . . .
H31B H 0.1920 0.4082 0.9375 0.040 Uiso 1 1 calc R U . . .
N42 N 0.0029(3) 0.0112(4) 0.9330(2) 0.0591(19) Uani 1 1 d . . . . .
C46 C 0.0417(3) 0.2606(4) 1.0063(2) 0.0382(16) Uani 1 1 d . . . . .
C2 C 0.1923(3) 0.3803(4) 0.77321(18) 0.0309(13) Uani 1 1 d . . . . .
C32 C 0.1314(3) 0.3139(4) 1.00072(17) 0.0315(14) Uani 1 1 d . . . . .
H32 H 0.1564 0.3369 1.0254 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1378(3) 0.2298(4) 1.00211(18) 0.0327(14) Uani 1 1 d . . . . .
H33 H 0.1694 0.2138 1.0258 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1464(4) 0.2436(5) 0.7579(2) 0.0466(19) Uani 1 1 d . . . . .
H6 H 0.1308 0.1959 0.7528 0.056 Uiso 1 1 calc R U . . .
C68 C 0.3840(4) 0.7753(4) 0.5404(2) 0.0455(19) Uani 1 1 d . . . . .
H68A H 0.3617 0.8096 0.5539 0.055 Uiso 1 1 calc R U . . .
H68B H 0.4091 0.8038 0.5260 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1233(3) 0.2356(4) 0.8242(2) 0.0379(15) Uani 1 1 d . . . . .
H7A H 0.1561 0.2237 0.8476 0.046 Uiso 1 1 calc R U . . .
H7B H 0.1052 0.1894 0.8125 0.046 Uiso 1 1 calc R U . . .
C42 C 0.0292(3) 0.5280(4) 0.92053(19) 0.0355(14) Uani 1 1 d . . . . .
H42 H 0.0317 0.5810 0.9271 0.043 Uiso 1 1 calc R U . . .
C47 C 0.0673(4) 0.1314(4) 1.0142(2) 0.0454(18) Uani 1 1 d . . . . .
H47A H 0.0329 0.1304 1.0271 0.054 Uiso 1 1 calc R U . . .
H47B H 0.1019 0.1115 1.0339 0.054 Uiso 1 1 calc R U . . .
C41 C -0.0750(3) 0.5236(4) 0.8185(2) 0.0398(16) Uani 1 1 d . . . . .
H41 H -0.0878 0.5751 0.8128 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1245(3) 0.0670(4) 0.9014(2) 0.0399(16) Uani 1 1 d . . . . .
C15 C -0.1433(3) 0.3005(4) 0.9965(2) 0.0379(16) Uani 1 1 d . . . . .
H15 H -0.1139 0.2697 1.0122 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0397(3) 0.2322(4) 0.8596(2) 0.0379(15) Uani 1 1 d . . . . .
H9A H 0.0662 0.2051 0.8817 0.045 Uiso 1 1 calc R U . . .
H9B H 0.0176 0.1966 0.8400 0.045 Uiso 1 1 calc R U . . .
C27 C -0.0631(3) 0.3835(5) 0.7405(2) 0.0419(17) Uani 1 1 d . . . . .
H27A H -0.0937 0.4042 0.7181 0.050 Uiso 1 1 calc R U . . .
H27B H -0.0250 0.3828 0.7319 0.050 Uiso 1 1 calc R U . . .
C39 C -0.1409(3) 0.2882(5) 0.7448(2) 0.0433(19) Uani 1 1 d . . . . .
H39 H -0.1669 0.3029 0.7182 0.052 Uiso 1 1 calc R U . . .
O50 O 0.2622(3) 0.3949(4) 1.0395(2) 0.0640(17) Uani 1 1 d G . . . .
H50A H 0.2941 0.4215 1.0430 0.096 Uiso 1 1 d G U . . .
H50B H 0.2749 0.3506 1.0386 0.096 Uiso 1 1 d G U . . .
C18 C -0.2126(3) 0.3976(5) 0.9921(2) 0.0453(18) Uani 1 1 d . . . . .
H18 H -0.2315 0.4340 1.0045 0.054 Uiso 1 1 calc R U . . .
C40 C -0.1064(3) 0.4724(4) 0.7841(2) 0.0412(16) Uani 1 1 d . . . . .
H40 H -0.1267 0.5007 0.7597 0.049 Uiso 1 1 calc R U . . .
C62 C 0.6443(5) 0.7414(4) 0.7194(3) 0.055(2) Uani 1 1 d . . . . .
H62A H 0.6705 0.7609 0.7026 0.066 Uiso 1 1 calc R U . . .
H62B H 0.6321 0.7822 0.7347 0.066 Uiso 1 1 calc R U . . .
C54 C -0.1423(3) 0.4483(5) 0.8417(2) 0.0420(17) Uani 1 1 d . . . . .
C38 C -0.1370(3) 0.2053(5) 0.7490(2) 0.0444(19) Uani 1 1 d . . . . .
H38 H -0.1646 0.1807 0.7259 0.053 Uiso 1 1 calc R U . . .
C13 C -0.1271(4) 0.2399(4) 0.9353(2) 0.0457(19) Uani 1 1 d . . . . .
H13A H -0.1564 0.2137 0.9143 0.055 Uiso 1 1 calc R U . . .
H13B H -0.1060 0.2039 0.9551 0.055 Uiso 1 1 calc R U . . .
C53 C -0.1915(3) 0.3806(5) 0.7803(2) 0.049(2) Uani 1 1 d . . . . .
H53A H -0.2245 0.3766 0.7944 0.059 Uiso 1 1 calc R U . . .
H53B H -0.2084 0.3979 0.7525 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1780(3) 0.1428(4) 0.9576(2) 0.0363(15) Uani 1 1 d . . . . .
H21A H 0.2014 0.1242 0.9838 0.044 Uiso 1 1 calc R U . . .
H21B H 0.2055 0.1486 0.9393 0.044 Uiso 1 1 calc R U . . .
C26 C -0.0438(3) 0.2516(4) 0.7467(2) 0.0386(16) Uani 1 1 d . . . . .
C43 C 0.0694(3) 0.4833(4) 0.95417(19) 0.0326(14) Uani 1 1 d . . . . .
H43 H 0.0920 0.5157 0.9759 0.039 Uiso 1 1 calc R U . . .
C58 C 0.7366(4) 0.5860(5) 0.8004(2) 0.053(2) Uani 1 1 d . . . . .
H58 H 0.7582 0.5515 0.8189 0.064 Uiso 1 1 calc R U . . .
C51 C -0.1727(3) 0.1198(5) 0.7963(3) 0.052(2) Uani 1 1 d . . . . .
H51A H -0.1934 0.0962 0.7708 0.062 Uiso 1 1 calc R U . . .
H51B H -0.2016 0.1246 0.8137 0.062 Uiso 1 1 calc R U . . .
C17 C -0.2265(3) 0.3893(6) 0.9509(3) 0.062(3) Uani 1 1 d . . . . .
H17 H -0.2561 0.4192 0.9347 0.074 Uiso 1 1 calc R U . . .
C56 C 0.6742(4) 0.6157(4) 0.8503(2) 0.0425(17) Uani 1 1 d . . . . .
C8 C 0.0766(3) 0.2804(4) 0.8386(2) 0.0346(14) Uani 1 1 d . . . . .
H8A H 0.0965 0.3183 0.8576 0.042 Uiso 1 1 calc R U . . .
H8B H 0.0504 0.3047 0.8153 0.042 Uiso 1 1 calc R U . . .
C48 C -0.0014(4) 0.0608(5) 0.9617(3) 0.051(2) Uani 1 1 d . . . . .
C72 C 0.2653(3) 0.6432(5) 0.4580(2) 0.051(2) Uani 1 1 d . . . . .
H72 H 0.2385 0.6137 0.4393 0.062 Uiso 1 1 calc R U . . .
C55 C -0.0825(3) 0.5273(5) 0.8929(2) 0.0416(17) Uani 1 1 d . . . . .
H55A H -0.0786 0.5804 0.8899 0.050 Uiso 1 1 calc R U . . .
H55B H -0.1163 0.5186 0.9058 0.050 Uiso 1 1 calc R U . . .
C35 C 0.0635(4) -0.0058(5) 0.9318(3) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.0731 -0.0578 0.9389 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1011(4) 0.0459(4) 0.9637(2) 0.0456(18) Uani 1 1 d . . . . .
H34 H 0.1287 0.0186 0.9856 0.055 Uiso 1 1 calc R U . . .
C50 C -0.1130(4) 0.0599(5) 0.8572(3) 0.053(2) Uani 1 1 d . . . . .
C36 C -0.0481(4) -0.0121(5) 0.8313(3) 0.055(2) Uani 1 1 d . . . . .
H36 H -0.0577 -0.0649 0.8272 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1910(4) 0.3473(5) 0.7365(2) 0.0480(19) Uani 1 1 d . . . . .
H4 H 0.2065 0.3721 0.7166 0.058 Uiso 1 1 calc R U . . .
C70 C 0.2909(4) 0.7062(5) 0.5200(2) 0.051(2) Uani 1 1 d . . . . .
H70 H 0.2821 0.7202 0.5450 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0830(3) 0.2795(5) 0.9160(2) 0.0419(17) Uani 1 1 d . . . . .
H12A H -0.1051 0.3140 0.8957 0.050 Uiso 1 1 calc R U . . .
H12B H -0.0560 0.3082 0.9371 0.050 Uiso 1 1 calc R U . . .
C11 C -0.0459(3) 0.2312(4) 0.8956(2) 0.0433(18) Uani 1 1 d . . . . .
H11A H -0.0722 0.2021 0.8743 0.052 Uiso 1 1 calc R U . . .
H11B H -0.0224 0.1974 0.9157 0.052 Uiso 1 1 calc R U . . .
O53 O 0.1053(5) 0.7834(6) 0.8518(3) 0.082(3) Uani 0.75 1 d . . P . .
C60 C 0.7507(4) 0.5976(7) 0.7631(3) 0.069(3) Uani 1 1 d . . . . .
H60 H 0.7813 0.5701 0.7555 0.083 Uiso 1 1 calc R U . . .
C23 C 0.0651(4) -0.0253(5) 0.8572(3) 0.0496(19) Uani 1 1 d . . . . .
H23A H 0.0581 -0.0767 0.8634 0.060 Uiso 1 1 calc R U . . .
H23B H 0.0991 -0.0240 0.8440 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1676(4) 0.2794(5) 0.7285(3) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.1661 0.2572 0.7031 0.072 Uiso 1 1 calc R U . . .
C49 C -0.0482(4) -0.0206(5) 0.9062(3) 0.059(2) Uani 1 1 d . . . . .
H49A H -0.0822 -0.0189 0.9195 0.071 Uiso 1 1 calc R U . . .
H49B H -0.0397 -0.0723 0.9020 0.071 Uiso 1 1 calc R U . . .
C37 C -0.0854(3) 0.0338(5) 0.7969(3) 0.050(2) Uani 1 1 d . . . . .
H37 H -0.1084 0.0024 0.7747 0.060 Uiso 1 1 calc R U . . .
C19 C -0.1533(3) 0.3592(5) 1.0611(2) 0.0424(17) Uani 1 1 d . . . . .
C29 C 0.0364(3) 0.5511(4) 0.84644(18) 0.0351(15) Uani 1 1 d . . . . .
H29A H 0.0709 0.5529 0.8336 0.042 Uiso 1 1 calc R U . . .
H29B H 0.0251 0.6016 0.8512 0.042 Uiso 1 1 calc R U . . .
C61 C 0.7201(4) 0.6488(6) 0.7376(2) 0.060(2) Uani 1 1 d . . . . .
H61 H 0.7296 0.6572 0.7121 0.071 Uiso 1 1 calc R U . . .
C71 C 0.2522(4) 0.6630(7) 0.4946(3) 0.064(3) Uani 1 1 d . . . . .
H71 H 0.2168 0.6466 0.5015 0.077 Uiso 1 1 calc R U . . .
O37 O 0.5021(2) 0.7329(2) 0.76684(12) 0.0287(9) Uani 1 1 d . . . . .
O48 O 0.43855(19) 0.5758(2) 0.51848(13) 0.0305(9) Uani 1 1 d . . . . .
O39 O 0.5698(2) 0.8995(2) 0.73942(13) 0.0321(9) Uani 1 1 d . . . . .
O38 O 0.5397(2) 0.5655(2) 0.73255(13) 0.0344(10) Uani 1 1 d . . . . .
O47 O 0.3339(2) 0.5823(3) 0.57755(13) 0.0366(10) Uani 1 1 d . . . . .
N6 N 0.5398(2) 0.5573(3) 0.53919(14) 0.0236(10) Uani 1 1 d . . . . .
N18 N 0.4909(3) 0.5099(3) 0.67332(15) 0.0294(11) Uani 1 1 d . . . . .
N28 N 0.4120(2) 0.6864(3) 0.73245(14) 0.0259(10) Uani 1 1 d . . . . .
N17 N 0.4379(3) 0.5691(3) 0.70973(15) 0.0296(11) Uani 1 1 d . . . . .
N27 N 0.4250(2) 0.8054(3) 0.73285(13) 0.0229(10) Uani 1 1 d . . . . .
N26 N 0.4695(2) 0.9171(3) 0.71692(14) 0.0246(10) Uani 1 1 d . . . . .
N15 N 0.3604(3) 0.5827(3) 0.64733(16) 0.0306(11) Uani 1 1 d . . . . .
C82 C 0.4945(3) 0.5507(3) 0.70775(17) 0.0258(12) Uani 1 1 d . . . . .
C104 C 0.4819(3) 0.5494(3) 0.54125(17) 0.0237(12) Uani 1 1 d . . . . .
C86 C 0.5274(3) 0.9280(3) 0.71648(17) 0.0262(12) Uani 1 1 d . . . . .
C84 C 0.4519(3) 0.7403(3) 0.74622(17) 0.0247(12) Uani 1 1 d . . . . .
C106 C 0.3639(3) 0.5598(3) 0.60939(19) 0.0302(14) Uani 1 1 d . . . . .
C85 C 0.4508(3) 0.8739(3) 0.74749(16) 0.0251(12) Uani 1 1 d . . . . .
H85A H 0.4856 0.8650 0.7700 0.030 Uiso 1 1 calc R U . . .
H85B H 0.4214 0.9019 0.7584 0.030 Uiso 1 1 calc R U . . .
C83 C 0.4247(3) 0.6111(3) 0.74269(18) 0.0305(13) Uani 1 1 d . . . . .
H83A H 0.3900 0.5893 0.7508 0.037 Uiso 1 1 calc R U . . .
H83B H 0.4589 0.6083 0.7662 0.037 Uiso 1 1 calc R U . . .
C93 C 0.3538(3) 0.7139(3) 0.71343(17) 0.0251(12) Uani 1 1 d . . . . .
H93 H 0.3228 0.6971 0.7277 0.030 Uiso 1 1 calc R U . . .
N11 N 0.4504(2) 0.9845(2) 0.62561(14) 0.0245(10) Uani 1 1 d . . . . .
N13 N 0.3420(2) 0.8205(3) 0.67450(13) 0.0247(10) Uani 1 1 d . . . . .
N12 N 0.3878(2) 0.9312(3) 0.65717(15) 0.0271(11) Uani 1 1 d . . . . .
N7 N 0.5841(2) 0.6691(3) 0.52473(14) 0.0234(10) Uani 1 1 d . . . . .
N21 N 0.6731(2) 0.6528(3) 0.57959(15) 0.0271(10) Uani 1 1 d . . . . .
N5 N 0.4803(2) 0.5029(3) 0.57266(15) 0.0270(10) Uani 1 1 d . . . . .
N20 N 0.6244(2) 0.5457(3) 0.59753(14) 0.0258(10) Uani 1 1 d . . . . .
N19 N 0.5634(3) 0.4977(3) 0.63209(14) 0.0281(11) Uani 1 1 d . . . . .
N16 N 0.4072(2) 0.5082(3) 0.61390(15) 0.0306(11) Uani 1 1 d . . . . .
N25 N 0.5306(2) 0.9778(3) 0.68719(15) 0.0272(10) Uani 1 1 d . . . . .
N24 N 0.5986(2) 0.9620(3) 0.64292(15) 0.0296(11) Uani 1 1 d . . . . .
N14 N 0.3363(2) 0.7006(3) 0.67011(14) 0.0258(10) Uani 1 1 d . . . . .
C103 C 0.5585(3) 0.6006(3) 0.50933(16) 0.0266(12) Uani 1 1 d . . . . .
H10C H 0.5238 0.6098 0.4868 0.032 Uiso 1 1 calc R U . . .
H10D H 0.5881 0.5730 0.4984 0.032 Uiso 1 1 calc R U . . .
C89 C 0.5801(3) 0.5096(3) 0.56653(16) 0.0224(11) Uani 1 1 d . . . . .
H89 H 0.5986 0.4728 0.5515 0.027 Uiso 1 1 calc R U . . .
C108 C 0.3255(3) 0.7633(3) 0.64824(17) 0.0251(12) Uani 1 1 d . . . . .
C102 C 0.5556(3) 0.7334(3) 0.51177(17) 0.0238(12) Uani 1 1 d . . . . .
C96 C 0.4728(3) 1.0055(3) 0.66780(18) 0.0271(12) Uani 1 1 d . . . . .
H96 H 0.4708 1.0593 0.6711 0.032 Uiso 1 1 calc R U . . .
C80 C 0.6160(3) 0.5328(3) 0.63554(17) 0.0288(13) Uani 1 1 d . . . . .
C94 C 0.3619(3) 0.7967(3) 0.71605(16) 0.0228(11) Uani 1 1 d . . . . .
H94 H 0.3377 0.8190 0.7339 0.027 Uiso 1 1 calc R U . . .
C90 C 0.5385(3) 0.4740(3) 0.59069(17) 0.0252(12) Uani 1 1 d . . . . .
H90 H 0.5392 0.4200 0.5885 0.030 Uiso 1 1 calc R U . . .
C95 C 0.4301(3) 0.9661(3) 0.68991(17) 0.0249(12) Uani 1 1 d . . . . .
H95 H 0.4100 1.0008 0.7051 0.030 Uiso 1 1 calc R U . . .
C81 C 0.5424(3) 0.4712(3) 0.66586(19) 0.0344(15) Uani 1 1 d . . . . .
H81A H 0.5751 0.4745 0.6904 0.041 Uiso 1 1 calc R U . . .
H81B H 0.5320 0.4193 0.6613 0.041 Uiso 1 1 calc R U . . .
C75 C 0.5851(3) 1.0000(3) 0.67728(18) 0.0287(13) Uani 1 1 d . . . . .
H75A H 0.6181 0.9921 0.7012 0.034 Uiso 1 1 calc R U . . .
H75B H 0.5830 1.0527 0.6714 0.034 Uiso 1 1 calc R U . . .
C79 C 0.6781(3) 0.5770(3) 0.58990(18) 0.0275(12) Uani 1 1 d . . . . .
H79A H 0.7106 0.5706 0.6143 0.033 Uiso 1 1 calc R U . . .
H79B H 0.6893 0.5500 0.5675 0.033 Uiso 1 1 calc R U . . .
C91 C 0.4301(3) 0.4876(3) 0.65578(19) 0.0332(14) Uani 1 1 d . . . . .
H91 H 0.4242 0.4347 0.6601 0.040 Uiso 1 1 calc R U . . .
C107 C 0.3138(3) 0.6311(4) 0.65360(19) 0.0306(13) Uani 1 1 d . . . . .
H10E H 0.2852 0.6390 0.6275 0.037 Uiso 1 1 calc R U . . .
H10F H 0.2922 0.6078 0.6723 0.037 Uiso 1 1 calc R U . . .
C105 C 0.4261(3) 0.4735(4) 0.58048(19) 0.0339(14) Uani 1 1 d . . . . .
H10G H 0.4318 0.4211 0.5864 0.041 Uiso 1 1 calc R U . . .
H10H H 0.3940 0.4786 0.5558 0.041 Uiso 1 1 calc R U . . .
C109 C 0.3343(3) 0.8957(3) 0.66216(18) 0.0293(13) Uani 1 1 d . . . . .
H10I H 0.3043 0.8984 0.6362 0.035 Uiso 1 1 calc R U . . .
H10J H 0.3184 0.9227 0.6826 0.035 Uiso 1 1 calc R U . . .
C92 C 0.3928(3) 0.5351(3) 0.67873(19) 0.0306(13) Uani 1 1 d . . . . .
H92 H 0.3653 0.5048 0.6907 0.037 Uiso 1 1 calc R U . . .
O45 O 0.36739(19) 0.9282(2) 0.58765(12) 0.0274(9) Uani 1 1 d . . . . .
O43 O 0.5048(2) 0.7391(2) 0.49111(12) 0.0273(9) Uani 1 1 d . . . . .
O46 O 0.3046(2) 0.7681(3) 0.61203(12) 0.0314(10) Uani 1 1 d . . . . .
O42 O 0.7130(2) 0.7015(3) 0.64261(13) 0.0331(10) Uani 1 1 d . . . . .
O41 O 0.66863(19) 0.8842(2) 0.67931(13) 0.0310(9) Uani 1 1 d . . . . .
N10 N 0.5201(2) 0.9774(3) 0.58187(15) 0.0258(10) Uani 1 1 d . . . . .
N22 N 0.6719(2) 0.7719(3) 0.58680(14) 0.0235(10) Uani 1 1 d . . . . .
N23 N 0.6466(2) 0.8887(3) 0.60970(14) 0.0244(10) Uani 1 1 d . . . . .
N8 N 0.5944(2) 0.7882(3) 0.52494(14) 0.0231(10) Uani 1 1 d . . . . .
N9 N 0.5678(2) 0.9044(3) 0.54846(15) 0.0260(10) Uani 1 1 d . . . . .
C100 C 0.5125(3) 0.9319(3) 0.54904(17) 0.0237(12) Uani 1 1 d . . . . .
C97 C 0.5812(3) 0.9887(3) 0.60195(17) 0.0261(12) Uani 1 1 d . . . . .
H97 H 0.5933 1.0405 0.6001 0.031 Uiso 1 1 calc R U . . .
C101 C 0.5792(3) 0.8636(3) 0.51476(17) 0.0251(12) Uani 1 1 d . . . . .
H10K H 0.6122 0.8868 0.5053 0.030 Uiso 1 1 calc R U . . .
H10L H 0.5434 0.8653 0.4923 0.030 Uiso 1 1 calc R U . . .
C76 C 0.6411(3) 0.9094(3) 0.64764(17) 0.0260(12) Uani 1 1 d . . . . .
C88 C 0.6475(3) 0.6791(3) 0.53906(17) 0.0250(12) Uani 1 1 d . . . . .
H88 H 0.6697 0.6602 0.5191 0.030 Uiso 1 1 calc R U . . .
C87 C 0.6534(3) 0.7622(3) 0.54343(18) 0.0251(12) Uani 1 1 d . . . . .
H87 H 0.6837 0.7817 0.5293 0.030 Uiso 1 1 calc R U . . .
C99 C 0.4712(3) 1.0175(3) 0.59228(17) 0.0254(12) Uani 1 1 d . . . . .
H99A H 0.4844 1.0678 0.5998 0.030 Uiso 1 1 calc R U . . .
H99B H 0.4377 1.0201 0.5682 0.030 Uiso 1 1 calc R U . . .
C110 C 0.3988(3) 0.9460(3) 0.62038(17) 0.0253(12) Uani 1 1 d . . . . .
C78 C 0.6884(3) 0.7086(3) 0.60698(17) 0.0256(12) Uani 1 1 d . . . . .
C98 C 0.6150(3) 0.9373(3) 0.57816(18) 0.0257(12) Uani 1 1 d . . . . .
H98 H 0.6431 0.9648 0.5652 0.031 Uiso 1 1 calc R U . . .
O40 O 0.6510(2) 0.5485(3) 0.66717(13) 0.0390(11) Uani 1 1 d . . . . .
O44 O 0.46631(19) 0.9185(2) 0.52530(13) 0.0289(9) Uani 1 1 d . . . . .
C77 C 0.6939(3) 0.8419(3) 0.60418(18) 0.0265(12) Uani 1 1 d . . . . .
H77A H 0.7217 0.8338 0.6306 0.032 Uiso 1 1 calc R U . . .
H77B H 0.7162 0.8660 0.5861 0.032 Uiso 1 1 calc R U . . .
O56 O 0.3175(4) 0.4203(6) 0.7197(3) 0.070(2) Uani 0.75 1 d G . P C 1
H56A H 0.3154 0.4453 0.7411 0.106 Uiso 0.75 1 d G U P C 1
H56B H 0.2918 0.4406 0.7002 0.106 Uiso 0.75 1 d G U P C 1
O54 O 0.2680(5) 0.3144(7) 0.6657(3) 0.087(3) Uani 0.75 1 d G . P D 1
H54A H 0.2660 0.3284 0.6410 0.131 Uiso 0.75 1 d G U P D 1
H54B H 0.2609 0.2680 0.6637 0.131 Uiso 0.75 1 d G U P D 1
O55 O 0.3353(6) 0.3551(8) 0.6970(4) 0.060(3) Uani 0.5 1 d G . P E 2
H55C H 0.3178 0.3225 0.7087 0.090 Uiso 0.5 1 d G U P E 2
H55D H 0.3661 0.3683 0.7155 0.090 Uiso 0.5 1 d G U P E 2
O58 O 0.7957(10) 0.5542(14) 0.8883(8) 0.057(6) Uani 0.25 1 d . . P F 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 U2 3.7616(3) . ?
U1 O7 2.345(4) . ?
U1 O6 2.342(4) . ?
U1 O5 2.430(4) . ?
U1 O4 2.466(5) . ?
U1 O3 2.329(5) . ?
U1 O1 1.765(4) . ?
U1 O2 1.777(4) . ?
U2 O7 2.330(4) . ?
U2 O11 2.489(5) . ?
U2 O6 2.339(4) . ?
U2 O9 1.777(4) . ?
U2 O12 2.444(4) . ?
U2 O10 2.330(4) 4_576 ?
U2 O8 1.759(5) . ?
U3 O18 2.354(4) 3_567 ?
U3 O19 2.519(4) . ?
U3 O16 2.386(5) . ?
U3 O15 2.277(5) . ?
U3 O17 2.463(5) . ?
U3 O14 1.785(5) . ?
U3 O13 1.772(5) . ?
S2 O11 1.506(4) . ?
S2 O12 1.480(4) . ?
S2 O20 1.427(5) . ?
S2 O16 1.480(5) . ?
S1 O5 1.502(5) . ?
S1 O4 1.493(5) . ?
S1 O22 1.456(5) . ?
S1 O21 1.444(6) . ?
O28 C20 1.220(8) . ?
O10 U2 2.330(4) 4_575 ?
O10 C74 1.264(9) . ?
O18 U3 2.354(4) 3_567 ?
O18 C19 1.300(9) . ?
O19 C30 1.247(7) . ?
O23 C1 1.232(8) . ?
O24 C28 1.219(9) . ?
O27 C22 1.221(9) . ?
O3 C56 1.251(9) . ?
O30 C52 1.216(9) . ?
O34 C44 1.207(8) . ?
O25 C26 1.234(9) . ?
O33 C46 1.225(9) . ?
O29 C54 1.216(9) . ?
O15 C1 1.257(8) . ?
O36 C74 1.210(9) . ?
N33 C30 1.362(8) . ?
N33 C31 1.443(9) . ?
N33 C43 1.466(8) . ?
N31 C20 1.377(9) . ?
N31 C33 1.456(8) . ?
N31 C21 1.446(10) . ?
O17 H17A 0.8763 . ?
O17 H17B 0.8765 . ?
N46 C44 1.377(9) . ?
N46 C45 1.438(9) . ?
N46 C43 1.438(8) . ?
O51 H51C 0.8709 . ?
O51 H51D 0.8715 . ?
N45 C45 1.439(9) . ?
N45 C46 1.389(9) . ?
N45 C32 1.442(8) . ?
O26 C24 1.222(9) . ?
O49 H49C 0.8716 . ?
O49 H49D 0.8691 . ?
N36 C28 1.360(9) . ?
N36 C27 1.449(9) . ?
N36 C40 1.464(9) . ?
N4 C69 1.350(8) . ?
N4 C68 1.490(10) . ?
N4 C70 1.349(11) . ?
N1 C3 1.335(9) . ?
N1 C6 1.339(9) . ?
N1 C7 1.480(9) . ?
O31 C50 1.233(10) . ?
N37 C27 1.442(11) . ?
N37 C39 1.457(9) . ?
N37 C26 1.362(10) . ?
N44 C46 1.344(10) . ?
N44 C33 1.446(8) . ?
N44 C47 1.441(9) . ?
N32 C20 1.380(9) . ?
N32 C31 1.447(9) . ?
N32 C32 1.446(7) . ?
O32 C48 1.219(11) . ?
C73 C69 1.363(10) . ?
C73 C74 1.506(8) . ?
C73 C72 1.398(10) . ?
N34 C30 1.344(9) . ?
N34 C42 1.459(8) . ?
N34 C29 1.473(8) . ?
N2 C14 1.345(11) . ?
N2 C15 1.349(9) . ?
N2 C13 1.479(9) . ?
N38 C25 1.440(11) . ?
N38 C38 1.451(9) . ?
N38 C26 1.366(10) . ?
N51 C52 1.384(10) . ?
N51 C38 1.459(10) . ?
N51 C51 1.441(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N39 1.442(11) . ?
N47 C44 1.392(10) . ?
N47 C42 1.438(9) . ?
N47 C55 1.428(9) . ?
N50 C52 1.373(11) . ?
N50 C39 1.452(8) . ?
N50 C53 1.425(11) . ?
N48 C41 1.472(9) . ?
N48 C54 1.361(10) . ?
N48 C55 1.443(9) . ?
N35 C28 1.397(9) . ?
N35 C41 1.420(9) . ?
N35 C29 1.473(9) . ?
N3 C59 1.352(9) . ?
N3 C62 1.478(10) . ?
N3 C61 1.330(11) . ?
N30 C22 1.354(10) . ?
N30 C21 1.459(9) . ?
N30 C34 1.440(10) . ?
C69 H69 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N49 C40 1.433(10) . ?
N49 C54 1.371(9) . ?
N49 C53 1.462(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(9) . ?
N39 C24 1.368(11) . ?
N39 C37 1.469(10) . ?
N52 C51 1.444(12) . ?
N52 C50 1.374(11) . ?
N52 C37 1.437(10) . ?
N43 C47 1.444(10) . ?
N43 C48 1.366(11) . ?
N43 C34 1.483(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.490(10) . ?
C66 C65 1.516(10) . ?
N40 C24 1.377(12) . ?
N40 C36 1.450(10) . ?
N40 C23 1.449(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.504(10) . ?
O57 C56 1.230(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.491(11) . ?
C64 C63 1.481(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O35 C19 1.203(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.492(11) . ?
C59 H59 0.9500 . ?
C59 C57 1.374(10) . ?
C57 C58 1.378(11) . ?
C57 C56 1.505(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.522(10) . ?
C10 C11 1.538(10) . ?
C14 H14 0.9500 . ?
C14 C17 1.377(12) . ?
N41 C50 1.353(13) . ?
N41 C36 1.448(11) . ?
N41 C49 1.459(12) . ?
C1 C2 1.507(9) . ?
C16 C15 1.380(10) . ?
C16 C18 1.385(11) . ?
C16 C19 1.518(9) . ?
N29 C22 1.383(10) . ?
N29 C35 1.456(11) . ?
N29 C23 1.438(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N42 C48 1.356(12) . ?
N42 C35 1.444(12) . ?
N42 C49 1.442(11) . ?
C2 C4 1.381(9) . ?
C32 H32 1.0000 . ?
C32 C33 1.557(10) . ?
C33 H33 1.0000 . ?
C6 H6 0.9500 . ?
C6 C5 1.376(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(10) . ?
C42 H42 1.0000 . ?
C42 C43 1.538(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C40 1.548(10) . ?
C15 H15 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.515(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C39 H39 1.0000 . ?
C39 C38 1.534(13) . ?
O50 H50A 0.8703 . ?
O50 H50B 0.8698 . ?
C18 H18 0.9500 . ?
C18 C17 1.370(11) . ?
C40 H40 1.0000 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C38 H38 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.518(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C43 H43 1.0000 . ?
C58 H58 0.9500 . ?
C58 C60 1.396(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C17 H17 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C72 H72 0.9500 . ?
C72 C71 1.393(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C34 1.550(11) . ?
C34 H34 1.0000 . ?
C36 H36 1.0000 . ?
C36 C37 1.540(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.353(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.507(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C61 1.366(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C5 H5 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C37 H37 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C61 H61 0.9500 . ?
C71 H71 0.9500 . ?
O37 C84 1.219(8) . ?
O48 C104 1.219(7) . ?
O39 C86 1.223(8) . ?
O38 C82 1.215(8) . ?
O47 C106 1.218(8) . ?
N6 C104 1.363(8) . ?
N6 C103 1.431(8) . ?
N6 C89 1.453(7) . ?
N18 C82 1.377(8) . ?
N18 C81 1.458(8) . ?
N18 C91 1.454(9) . ?
N28 C84 1.364(8) . ?
N28 C83 1.445(8) . ?
N28 C93 1.445(8) . ?
N17 C82 1.366(9) . ?
N17 C83 1.449(7) . ?
N17 C92 1.445(8) . ?
N27 C84 1.381(8) . ?
N27 C85 1.435(7) . ?
N27 C94 1.449(8) . ?
N26 C86 1.356(8) . ?
N26 C85 1.450(7) . ?
N26 C95 1.452(8) . ?
N15 C106 1.376(8) . ?
N15 C107 1.450(8) . ?
N15 C92 1.451(9) . ?
C104 N5 1.377(8) . ?
C86 N25 1.369(8) . ?
C106 N16 1.364(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C93 H93 1.0000 . ?
C93 N14 1.455(7) . ?
C93 C94 1.536(8) . ?
N11 C96 1.461(7) . ?
N11 C99 1.459(7) . ?
N11 C110 1.365(8) . ?
N13 C108 1.379(8) . ?
N13 C94 1.450(7) . ?
N13 C109 1.447(8) . ?
N12 C95 1.453(8) . ?
N12 C109 1.442(8) . ?
N12 C110 1.357(8) . ?
N7 C103 1.443(7) . ?
N7 C102 1.377(8) . ?
N7 C88 1.446(8) . ?
N21 C79 1.438(8) . ?
N21 C88 1.453(7) . ?
N21 C78 1.379(8) . ?
N5 C90 1.447(8) . ?
N5 C105 1.443(8) . ?
N20 C89 1.452(7) . ?
N20 C80 1.369(8) . ?
N20 C79 1.444(8) . ?
N19 C80 1.357(9) . ?
N19 C90 1.460(7) . ?
N19 C81 1.429(8) . ?
N16 C91 1.450(8) . ?
N16 C105 1.452(8) . ?
N25 C96 1.443(8) . ?
N25 C75 1.433(8) . ?
N24 C75 1.454(7) . ?
N24 C97 1.444(8) . ?
N24 C76 1.363(8) . ?
N14 C108 1.365(8) . ?
N14 C107 1.447(8) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C89 H89 1.0000 . ?
C89 C90 1.544(8) . ?
C108 O46 1.218(7) . ?
C102 O43 1.228(8) . ?
C102 N8 1.356(8) . ?
C96 H96 1.0000 . ?
C96 C95 1.550(9) . ?
C80 O40 1.223(8) . ?
C94 H94 1.0000 . ?
C90 H90 1.0000 . ?
C95 H95 1.0000 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C91 H91 1.0000 . ?
C91 C92 1.556(9) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C92 H92 1.0000 . ?
O45 C110 1.226(7) . ?
O42 C78 1.221(7) . ?
O41 C76 1.211(8) . ?
N10 C100 1.374(8) . ?
N10 C97 1.438(8) . ?
N10 C99 1.459(8) . ?
N22 C87 1.448(7) . ?
N22 C78 1.362(8) . ?
N22 C77 1.461(7) . ?
N23 C76 1.377(7) . ?
N23 C98 1.459(8) . ?
N23 C77 1.438(8) . ?
N8 C101 1.457(7) . ?
N8 C87 1.448(8) . ?
N9 C100 1.378(8) . ?
N9 C101 1.442(7) . ?
N9 C98 1.440(8) . ?
C100 O44 1.208(7) . ?
C97 H97 1.0000 . ?
C97 C98 1.565(8) . ?
C101 H10K 0.9900 . ?
C101 H10L 0.9900 . ?
C88 H88 1.0000 . ?
C88 C87 1.543(8) . ?
C87 H87 1.0000 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C98 H98 1.0000 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
O56 H56A 0.8712 . ?
O56 H56B 0.8696 . ?
O54 H54A 0.8710 . ?
O54 H54B 0.8709 . ?
O55 H55C 0.8709 . ?
O55 H55D 0.8705 . ?

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
S1 U1 U2 143.23(3) . . ?
O7 U1 U2 36.28(10) . . ?
O7 U1 S1 178.72(10) . . ?
O7 U1 O5 150.75(15) . . ?
O7 U1 O4 151.46(15) . . ?
O6 U1 U2 36.50(9) . . ?
O6 U1 S1 106.73(10) . . ?
O6 U1 O7 72.78(14) . . ?
O6 U1 O5 77.98(14) . . ?
O6 U1 O4 134.51(15) . . ?
O5 U1 U2 114.47(11) . . ?
O5 U1 S1 28.79(11) . . ?
O5 U1 O4 57.29(16) . . ?
O4 U1 U2 169.27(13) . . ?
O4 U1 S1 28.73(11) . . ?
O3 U1 U2 115.20(14) . . ?
O3 U1 S1 101.49(14) . . ?
O3 U1 O7 79.08(17) . . ?
O3 U1 O6 151.52(17) . . ?
O3 U1 O5 130.03(18) . . ?
O3 U1 O4 73.98(18) . . ?
O1 U1 U2 90.58(14) . . ?
O1 U1 S1 88.10(14) . . ?
O1 U1 O7 93.06(17) . . ?
O1 U1 O6 88.76(17) . . ?
O1 U1 O5 85.96(17) . . ?
O1 U1 O4 95.39(18) . . ?
O1 U1 O3 88.4(2) . . ?
O1 U1 O2 178.4(2) . . ?
O2 U1 U2 88.71(16) . . ?
O2 U1 S1 91.60(15) . . ?
O2 U1 O7 87.22(18) . . ?
O2 U1 O6 89.81(19) . . ?
O2 U1 O5 93.02(18) . . ?
O2 U1 O4 85.09(19) . . ?
O2 U1 O3 93.2(2) . . ?
S2 U2 U1 144.39(3) . . ?
O7 U2 U1 36.55(9) . . ?
O7 U2 S2 108.05(10) . . ?
O7 U2 O11 136.83(13) . . ?
O7 U2 O6 73.10(14) . . ?
O7 U2 O12 80.20(13) . . ?
O7 U2 O10 150.31(15) . 4_576 ?
O11 U2 U1 172.55(10) . . ?
O11 U2 S2 28.78(10) . . ?
O6 U2 U1 36.56(10) . . ?
O6 U2 S2 175.96(10) . . ?
O6 U2 O11 149.85(14) . . ?
O6 U2 O12 153.27(14) . . ?
O9 U2 U1 91.51(14) . . ?
O9 U2 S2 90.75(14) . . ?
O9 U2 O7 88.36(17) . . ?
O9 U2 O11 91.60(17) . . ?
O9 U2 O6 93.16(16) . . ?
O9 U2 O12 87.29(16) . . ?
O9 U2 O10 91.11(17) . 4_576 ?
O12 U2 U1 116.72(10) . . ?
O12 U2 S2 27.98(10) . . ?
O12 U2 O11 56.69(13) . . ?
O10 U2 U1 113.85(12) 4_576 . ?
O10 U2 S2 101.64(12) 4_576 . ?
O10 U2 O11 72.86(15) 4_576 . ?
O10 U2 O6 77.30(16) 4_576 . ?
O10 U2 O12 129.43(15) 4_576 . ?
O8 U2 U1 89.01(17) . . ?
O8 U2 S2 87.30(16) . . ?
O8 U2 O7 90.5(2) . . ?
O8 U2 O11 87.58(19) . . ?
O8 U2 O6 88.83(18) . . ?
O8 U2 O9 177.31(19) . . ?
O8 U2 O12 90.12(18) . . ?
O8 U2 O10 91.1(2) . 4_576 ?
O18 U3 O19 71.00(15) 3_567 . ?
O18 U3 O16 141.01(16) 3_567 . ?
O18 U3 O17 69.74(17) 3_567 . ?
O16 U3 O19 147.94(15) . . ?
O16 U3 O17 71.44(16) . . ?
O15 U3 O18 142.89(17) . 3_567 ?
O15 U3 O19 71.91(16) . . ?
O15 U3 O16 76.10(17) . . ?
O15 U3 O17 147.05(17) . . ?
O17 U3 O19 140.00(15) . . ?
O14 U3 O18 90.4(2) . 3_567 ?
O14 U3 O19 94.3(2) . . ?
O14 U3 O16 88.4(2) . . ?
O14 U3 O15 91.3(3) . . ?
O14 U3 O17 93.3(2) . . ?
O13 U3 O18 88.5(2) . 3_567 ?
O13 U3 O19 85.7(2) . . ?
O13 U3 O16 92.2(2) . . ?
O13 U3 O15 89.9(3) . . ?
O13 U3 O17 85.9(2) . . ?
O13 U3 O14 178.8(3) . . ?
O11 S2 U2 52.75(18) . . ?
O12 S2 U2 50.80(15) . . ?
O12 S2 O11 103.4(2) . . ?
O12 S2 O16 107.9(3) . . ?
O20 S2 U2 129.1(3) . . ?
O20 S2 O11 110.6(3) . . ?
O20 S2 O12 111.9(3) . . ?
O20 S2 O16 114.0(3) . . ?
O16 S2 U2 116.9(2) . . ?
O16 S2 O11 108.4(3) . . ?
O5 S1 U1 51.18(16) . . ?
O4 S1 U1 52.52(19) . . ?
O4 S1 O5 103.2(3) . . ?
O22 S1 U1 117.4(2) . . ?
O22 S1 O5 110.4(3) . . ?
O22 S1 O4 109.9(3) . . ?
O21 S1 U1 131.4(3) . . ?
O21 S1 O5 110.7(4) . . ?
O21 S1 O4 111.2(3) . . ?
O21 S1 O22 111.1(3) . . ?
U2 O7 U1 107.17(15) . . ?
S2 O11 U2 98.5(2) . . ?
U2 O6 U1 106.94(15) . . ?
S2 O12 U2 101.2(2) . . ?
S1 O5 U1 100.0(2) . . ?
C74 O10 U2 141.9(4) . 4_575 ?
S1 O4 U1 98.8(2) . . ?
C19 O18 U3 135.0(5) . 3_567 ?
C30 O19 U3 120.9(4) . . ?
S2 O16 U3 142.6(3) . . ?
C56 O3 U1 144.4(5) . . ?
C1 O15 U3 160.1(5) . . ?
C30 N33 C31 123.1(5) . . ?
C30 N33 C43 109.5(5) . . ?
C31 N33 C43 122.8(5) . . ?
C20 N31 C33 111.5(6) . . ?
C20 N31 C21 121.6(6) . . ?
C21 N31 C33 120.7(6) . . ?
U3 O17 H17A 109.5 . . ?
U3 O17 H17B 109.5 . . ?
H17A O17 H17B 104.2 . . ?
C44 N46 C45 122.1(6) . . ?
C44 N46 C43 112.5(6) . . ?
C45 N46 C43 124.1(6) . . ?
H51C O51 H51D 104.4 . . ?
C45 N45 C32 122.7(6) . . ?
C46 N45 C45 121.3(6) . . ?
C46 N45 C32 111.4(6) . . ?
H49C O49 H49D 104.6 . . ?
C28 N36 C27 120.6(6) . . ?
C28 N36 C40 111.9(6) . . ?
C27 N36 C40 122.7(6) . . ?
C69 N4 C68 119.2(7) . . ?
C69 N4 C70 120.6(7) . . ?
C70 N4 C68 120.1(6) . . ?
C3 N1 C6 120.9(6) . . ?
C3 N1 C7 119.8(5) . . ?
C6 N1 C7 119.3(6) . . ?
C27 N37 C39 122.5(6) . . ?
C26 N37 C27 123.6(6) . . ?
C26 N37 C39 111.5(7) . . ?
C46 N44 C33 113.0(6) . . ?
C46 N44 C47 123.6(6) . . ?
C47 N44 C33 122.7(6) . . ?
C20 N32 C31 123.5(5) . . ?
C20 N32 C32 112.0(5) . . ?
C32 N32 C31 123.6(5) . . ?
C69 C73 C74 119.1(6) . . ?
C69 C73 C72 119.3(6) . . ?
C72 C73 C74 121.5(6) . . ?
O28 C20 N31 126.4(7) . . ?
O28 C20 N32 125.3(6) . . ?
N31 C20 N32 108.3(5) . . ?
C30 N34 C42 111.1(5) . . ?
C30 N34 C29 121.7(5) . . ?
C42 N34 C29 124.5(6) . . ?
C14 N2 C15 120.8(7) . . ?
C14 N2 C13 118.2(6) . . ?
C15 N2 C13 120.8(7) . . ?
C25 N38 C38 123.0(6) . . ?
C26 N38 C25 124.2(6) . . ?
C26 N38 C38 112.0(7) . . ?
C52 N51 C38 110.8(7) . . ?
C52 N51 C51 120.8(6) . . ?
C51 N51 C38 120.6(6) . . ?
N38 C25 H25A 108.6 . . ?
N38 C25 H25B 108.6 . . ?
N38 C25 N39 114.8(6) . . ?
H25A C25 H25B 107.5 . . ?
N39 C25 H25A 108.6 . . ?
N39 C25 H25B 108.6 . . ?
C44 N47 C42 111.7(6) . . ?
C44 N47 C55 122.8(6) . . ?
C55 N47 C42 124.5(7) . . ?
O34 C44 N46 126.2(7) . . ?
O34 C44 N47 126.7(7) . . ?
N46 C44 N47 107.1(6) . . ?
C52 N50 C39 112.1(7) . . ?
C52 N50 C53 122.9(6) . . ?
C53 N50 C39 122.5(7) . . ?
C54 N48 C41 111.8(6) . . ?
C54 N48 C55 121.1(6) . . ?
C55 N48 C41 124.0(7) . . ?
C28 N35 C41 112.8(6) . . ?
C28 N35 C29 120.4(6) . . ?
C41 N35 C29 126.6(6) . . ?
C59 N3 C62 119.1(7) . . ?
C61 N3 C59 121.6(7) . . ?
C61 N3 C62 119.2(7) . . ?
C22 N30 C21 121.9(6) . . ?
C22 N30 C34 113.0(6) . . ?
C34 N30 C21 124.2(6) . . ?
N4 C69 C73 120.4(7) . . ?
N4 C69 H69 119.8 . . ?
C73 C69 H69 119.8 . . ?
N46 C45 N45 114.5(5) . . ?
N46 C45 H45A 108.6 . . ?
N46 C45 H45B 108.6 . . ?
N45 C45 H45A 108.6 . . ?
N45 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C40 N49 C53 125.5(6) . . ?
C54 N49 C40 112.6(6) . . ?
C54 N49 C53 121.6(7) . . ?
N1 C3 H3 119.6 . . ?
N1 C3 C2 120.9(6) . . ?
C2 C3 H3 119.6 . . ?
C25 N39 C37 122.5(6) . . ?
C24 N39 C25 121.8(6) . . ?
C24 N39 C37 111.6(7) . . ?
C50 N52 C51 122.5(7) . . ?
C50 N52 C37 111.8(8) . . ?
C37 N52 C51 125.5(7) . . ?
C47 N43 C34 123.4(7) . . ?
C48 N43 C47 123.1(7) . . ?
C48 N43 C34 112.4(7) . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
C67 C66 C65 113.4(6) . . ?
C65 C66 H66A 108.9 . . ?
C65 C66 H66B 108.9 . . ?
O19 C30 N33 124.3(6) . . ?
O19 C30 N34 125.7(6) . . ?
N34 C30 N33 110.0(5) . . ?
C24 N40 C36 111.7(7) . . ?
C24 N40 C23 122.7(6) . . ?
C23 N40 C36 125.2(8) . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C68 113.7(6) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
O30 C52 N51 125.5(9) . . ?
O30 C52 N50 126.5(8) . . ?
N50 C52 N51 108.0(6) . . ?
O24 C28 N36 127.3(7) . . ?
O24 C28 N35 125.3(7) . . ?
N36 C28 N35 107.3(6) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C63 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
C63 C64 C65 113.0(6) . . ?
C66 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C64 C65 C66 115.5(6) . . ?
C64 C65 H65A 108.4 . . ?
C64 C65 H65B 108.4 . . ?
H65A C65 H65B 107.5 . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C64 C63 C62 114.4(6) . . ?
H63A C63 H63B 107.6 . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
N3 C59 H59 120.0 . . ?
N3 C59 C57 120.0(7) . . ?
C57 C59 H59 120.0 . . ?
C59 C57 C58 119.3(7) . . ?
C59 C57 C56 118.9(6) . . ?
C58 C57 C56 121.8(6) . . ?
H10A C10 H10B 107.8 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 113.0(7) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N2 C14 H14 120.0 . . ?
N2 C14 C17 120.0(7) . . ?
C17 C14 H14 120.0 . . ?
C50 N41 C36 111.7(7) . . ?
C50 N41 C49 122.5(7) . . ?
C36 N41 C49 122.6(8) . . ?
O23 C1 O15 124.9(7) . . ?
O23 C1 C2 119.4(6) . . ?
O15 C1 C2 115.6(6) . . ?
O10 C74 C73 115.1(6) . . ?
O36 C74 O10 125.9(6) . . ?
O36 C74 C73 118.9(6) . . ?
C15 C16 C18 119.1(6) . . ?
C15 C16 C19 119.5(7) . . ?
C18 C16 C19 121.3(6) . . ?
C22 N29 C35 111.5(6) . . ?
C22 N29 C23 122.1(7) . . ?
C23 N29 C35 124.9(7) . . ?
O26 C24 N39 125.1(9) . . ?
O26 C24 N40 126.0(8) . . ?
N39 C24 N40 108.7(7) . . ?
N33 C31 N32 113.4(5) . . ?
N33 C31 H31A 108.9 . . ?
N33 C31 H31B 108.9 . . ?
N32 C31 H31A 108.9 . . ?
N32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C48 N42 C35 113.3(7) . . ?
C48 N42 C49 123.0(8) . . ?
C49 N42 C35 123.7(8) . . ?
O33 C46 N45 124.4(7) . . ?
O33 C46 N44 127.4(7) . . ?
N44 C46 N45 108.2(6) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C2 C3 117.8(6) . . ?
C4 C2 C1 121.9(6) . . ?
N45 C32 N32 115.6(5) . . ?
N45 C32 H32 111.3 . . ?
N45 C32 C33 103.1(5) . . ?
N32 C32 H32 111.3 . . ?
N32 C32 C33 103.6(5) . . ?
C33 C32 H32 111.3 . . ?
N31 C33 C32 103.1(5) . . ?
N31 C33 H33 111.4 . . ?
N44 C33 N31 115.7(5) . . ?
N44 C33 C32 103.0(5) . . ?
N44 C33 H33 111.4 . . ?
C32 C33 H33 111.4 . . ?
N1 C6 H6 119.6 . . ?
N1 C6 C5 120.7(7) . . ?
C5 C6 H6 119.6 . . ?
N4 C68 C67 110.0(6) . . ?
N4 C68 H68A 109.7 . . ?
N4 C68 H68B 109.7 . . ?
C67 C68 H68A 109.7 . . ?
C67 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C7 C8 111.4(6) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N34 C42 H42 111.3 . . ?
N34 C42 C43 103.0(5) . . ?
N47 C42 N34 115.4(6) . . ?
N47 C42 H42 111.3 . . ?
N47 C42 C43 104.0(6) . . ?
C43 C42 H42 111.3 . . ?
N44 C47 N43 114.3(6) . . ?
N44 C47 H47A 108.7 . . ?
N44 C47 H47B 108.7 . . ?
N43 C47 H47A 108.7 . . ?
N43 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N48 C41 H41 111.5 . . ?
N48 C41 C40 101.8(6) . . ?
N35 C41 N48 116.1(6) . . ?
N35 C41 H41 111.5 . . ?
N35 C41 C40 103.6(6) . . ?
C40 C41 H41 111.5 . . ?
O27 C22 N30 125.9(7) . . ?
O27 C22 N29 125.8(7) . . ?
N30 C22 N29 108.3(7) . . ?
N2 C15 C16 120.6(7) . . ?
N2 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 C10 110.5(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
N36 C27 H27A 108.9 . . ?
N36 C27 H27B 108.9 . . ?
N37 C27 N36 113.4(6) . . ?
N37 C27 H27A 108.9 . . ?
N37 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N37 C39 H39 111.4 . . ?
N37 C39 C38 103.5(6) . . ?
N50 C39 N37 115.1(5) . . ?
N50 C39 H39 111.4 . . ?
N50 C39 C38 103.6(6) . . ?
C38 C39 H39 111.4 . . ?
H50A O50 H50B 104.5 . . ?
C16 C18 H18 120.4 . . ?
C17 C18 C16 119.2(7) . . ?
C17 C18 H18 120.4 . . ?
N36 C40 C41 102.7(6) . . ?
N36 C40 H40 110.9 . . ?
N49 C40 N36 117.1(7) . . ?
N49 C40 C41 103.8(6) . . ?
N49 C40 H40 110.9 . . ?
C41 C40 H40 110.9 . . ?
N3 C62 C63 110.5(6) . . ?
N3 C62 H62A 109.5 . . ?
N3 C62 H62B 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
O29 C54 N48 126.3(7) . . ?
O29 C54 N49 125.7(7) . . ?
N48 C54 N49 108.0(6) . . ?
N38 C38 N51 114.7(6) . . ?
N38 C38 C39 103.4(6) . . ?
N38 C38 H38 111.4 . . ?
N51 C38 C39 103.8(6) . . ?
N51 C38 H38 111.4 . . ?
C39 C38 H38 111.4 . . ?
N2 C13 H13A 109.9 . . ?
N2 C13 H13B 109.9 . . ?
N2 C13 C12 109.1(6) . . ?
H13A C13 H13B 108.3 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
N50 C53 N49 113.5(6) . . ?
N50 C53 H53A 108.9 . . ?
N50 C53 H53B 108.9 . . ?
N49 C53 H53A 108.9 . . ?
N49 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
N31 C21 N30 113.3(6) . . ?
N31 C21 H21A 108.9 . . ?
N31 C21 H21B 108.9 . . ?
N30 C21 H21A 108.9 . . ?
N30 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
O25 C26 N37 125.7(7) . . ?
O25 C26 N38 125.6(7) . . ?
N37 C26 N38 108.7(6) . . ?
N33 C43 C42 103.8(5) . . ?
N33 C43 H43 110.9 . . ?
N46 C43 N33 116.3(6) . . ?
N46 C43 C42 103.7(6) . . ?
N46 C43 H43 110.9 . . ?
C42 C43 H43 110.9 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C60 119.3(8) . . ?
C60 C58 H58 120.4 . . ?
N51 C51 N52 113.6(6) . . ?
N51 C51 H51A 108.8 . . ?
N51 C51 H51B 108.8 . . ?
N52 C51 H51A 108.8 . . ?
N52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C14 C17 H17 119.9 . . ?
C18 C17 C14 120.3(9) . . ?
C18 C17 H17 119.9 . . ?
O3 C56 C57 114.6(6) . . ?
O57 C56 O3 127.0(7) . . ?
O57 C56 C57 118.4(7) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 C7 110.3(6) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O32 C48 N43 124.7(8) . . ?
O32 C48 N42 127.0(8) . . ?
N42 C48 N43 108.2(8) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.3(8) . . ?
C71 C72 H72 120.3 . . ?
N47 C55 N48 113.5(6) . . ?
N47 C55 H55A 108.9 . . ?
N47 C55 H55B 108.9 . . ?
N48 C55 H55A 108.9 . . ?
N48 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
N29 C35 H35 111.3 . . ?
N29 C35 C34 103.3(6) . . ?
N42 C35 N29 115.2(8) . . ?
N42 C35 H35 111.3 . . ?
N42 C35 C34 103.9(7) . . ?
C34 C35 H35 111.3 . . ?
N30 C34 N43 115.2(7) . . ?
N30 C34 C35 103.4(6) . . ?
N30 C34 H34 111.8 . . ?
N43 C34 C35 102.0(6) . . ?
N43 C34 H34 111.8 . . ?
C35 C34 H34 111.8 . . ?
O31 C50 N52 124.8(10) . . ?
O31 C50 N41 126.5(9) . . ?
N41 C50 N52 108.8(7) . . ?
N40 C36 H36 111.0 . . ?
N40 C36 C37 104.2(7) . . ?
N41 C36 N40 115.8(6) . . ?
N41 C36 H36 111.0 . . ?
N41 C36 C37 103.4(7) . . ?
C37 C36 H36 111.0 . . ?
C2 C4 H4 119.7 . . ?
C5 C4 C2 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
N4 C70 H70 119.2 . . ?
N4 C70 C71 121.7(7) . . ?
C71 C70 H70 119.2 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 C13 114.9(7) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 C10 110.0(7) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C58 C60 H60 120.4 . . ?
C61 C60 C58 119.2(8) . . ?
C61 C60 H60 120.4 . . ?
N40 C23 H23A 108.8 . . ?
N40 C23 H23B 108.8 . . ?
N29 C23 N40 113.9(7) . . ?
N29 C23 H23A 108.8 . . ?
N29 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 H5 120.5 . . ?
N41 C49 H49A 108.7 . . ?
N41 C49 H49B 108.7 . . ?
N42 C49 N41 114.2(7) . . ?
N42 C49 H49A 108.7 . . ?
N42 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N39 C37 C36 102.9(6) . . ?
N39 C37 H37 111.4 . . ?
N52 C37 N39 115.8(7) . . ?
N52 C37 C36 103.5(7) . . ?
N52 C37 H37 111.4 . . ?
C36 C37 H37 111.4 . . ?
O18 C19 C16 113.2(7) . . ?
O35 C19 O18 126.5(7) . . ?
O35 C19 C16 120.2(7) . . ?
N34 C29 N35 110.2(6) . . ?
N34 C29 H29A 109.6 . . ?
N34 C29 H29B 109.6 . . ?
N35 C29 H29A 109.6 . . ?
N35 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N3 C61 C60 120.6(7) . . ?
N3 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C72 C71 H71 120.7 . . ?
C70 C71 C72 118.6(8) . . ?
C70 C71 H71 120.7 . . ?
C104 N6 C103 123.5(5) . . ?
C104 N6 C89 113.4(5) . . ?
C103 N6 C89 122.6(5) . . ?
C82 N18 C81 121.4(6) . . ?
C82 N18 C91 111.6(5) . . ?
C91 N18 C81 122.7(5) . . ?
C84 N28 C83 122.2(5) . . ?
C84 N28 C93 112.7(5) . . ?
C83 N28 C93 124.2(5) . . ?
C82 N17 C83 122.8(5) . . ?
C82 N17 C92 113.3(5) . . ?
C92 N17 C83 123.4(6) . . ?
C84 N27 C85 122.0(5) . . ?
C84 N27 C94 111.7(5) . . ?
C85 N27 C94 122.4(5) . . ?
C86 N26 C85 123.0(5) . . ?
C86 N26 C95 112.4(5) . . ?
C85 N26 C95 123.2(5) . . ?
C106 N15 C107 122.0(6) . . ?
C106 N15 C92 111.9(5) . . ?
C107 N15 C92 122.8(5) . . ?
O38 C82 N18 126.0(6) . . ?
O38 C82 N17 126.3(6) . . ?
N17 C82 N18 107.7(5) . . ?
O48 C104 N6 126.9(6) . . ?
O48 C104 N5 125.2(6) . . ?
N6 C104 N5 107.8(5) . . ?
O39 C86 N26 125.4(6) . . ?
O39 C86 N25 125.7(6) . . ?
N26 C86 N25 108.9(5) . . ?
O37 C84 N28 126.6(6) . . ?
O37 C84 N27 125.8(6) . . ?
N28 C84 N27 107.6(5) . . ?
O47 C106 N15 125.7(6) . . ?
O47 C106 N16 126.4(6) . . ?
N16 C106 N15 107.9(6) . . ?
N27 C85 N26 113.7(4) . . ?
N27 C85 H85A 108.8 . . ?
N27 C85 H85B 108.8 . . ?
N26 C85 H85A 108.8 . . ?
N26 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
N28 C83 N17 113.2(5) . . ?
N28 C83 H83A 108.9 . . ?
N28 C83 H83B 108.9 . . ?
N17 C83 H83A 108.9 . . ?
N17 C83 H83B 108.9 . . ?
H83A C83 H83B 107.8 . . ?
N28 C93 H93 111.7 . . ?
N28 C93 N14 114.2(5) . . ?
N28 C93 C94 103.6(5) . . ?
N14 C93 H93 111.7 . . ?
N14 C93 C94 103.2(4) . . ?
C94 C93 H93 111.7 . . ?
C99 N11 C96 123.0(5) . . ?
C110 N11 C96 111.7(5) . . ?
C110 N11 C99 123.2(5) . . ?
C108 N13 C94 112.2(5) . . ?
C108 N13 C109 123.3(5) . . ?
C109 N13 C94 124.3(5) . . ?
C109 N12 C95 123.8(5) . . ?
C110 N12 C95 112.5(5) . . ?
C110 N12 C109 122.9(5) . . ?
C103 N7 C88 122.3(5) . . ?
C102 N7 C103 120.6(5) . . ?
C102 N7 C88 111.9(5) . . ?
C79 N21 C88 123.2(5) . . ?
C78 N21 C79 124.6(5) . . ?
C78 N21 C88 112.1(5) . . ?
C104 N5 C90 111.7(5) . . ?
C104 N5 C105 123.6(5) . . ?
C105 N5 C90 123.2(5) . . ?
C80 N20 C89 112.1(5) . . ?
C80 N20 C79 123.3(5) . . ?
C79 N20 C89 123.0(5) . . ?
C80 N19 C90 112.0(5) . . ?
C80 N19 C81 123.6(5) . . ?
C81 N19 C90 122.6(6) . . ?
C106 N16 C91 112.8(5) . . ?
C106 N16 C105 124.1(6) . . ?
C91 N16 C105 122.9(6) . . ?
C86 N25 C96 111.8(5) . . ?
C86 N25 C75 123.9(5) . . ?
C75 N25 C96 124.3(5) . . ?
C97 N24 C75 123.0(5) . . ?
C76 N24 C75 121.9(5) . . ?
C76 N24 C97 113.1(5) . . ?
C108 N14 C93 112.5(5) . . ?
C108 N14 C107 122.2(5) . . ?
C107 N14 C93 122.3(5) . . ?
N6 C103 N7 113.4(4) . . ?
N6 C103 H10C 108.9 . . ?
N6 C103 H10D 108.9 . . ?
N7 C103 H10C 108.9 . . ?
N7 C103 H10D 108.9 . . ?
H10C C103 H10D 107.7 . . ?
N6 C89 H89 111.7 . . ?
N6 C89 C90 102.2(5) . . ?
N20 C89 N6 115.4(5) . . ?
N20 C89 H89 111.7 . . ?
N20 C89 C90 103.3(4) . . ?
C90 C89 H89 111.7 . . ?
N14 C108 N13 107.8(5) . . ?
O46 C108 N13 125.8(6) . . ?
O46 C108 N14 126.3(6) . . ?
O43 C102 N7 125.6(5) . . ?
O43 C102 N8 126.7(5) . . ?
N8 C102 N7 107.6(5) . . ?
N11 C96 H96 111.1 . . ?
N11 C96 C95 103.2(5) . . ?
N25 C96 N11 116.0(5) . . ?
N25 C96 H96 111.1 . . ?
N25 C96 C95 103.8(5) . . ?
C95 C96 H96 111.1 . . ?
N19 C80 N20 108.4(5) . . ?
O40 C80 N20 125.5(6) . . ?
O40 C80 N19 126.1(6) . . ?
N27 C94 C93 103.4(5) . . ?
N27 C94 N13 114.8(5) . . ?
N27 C94 H94 111.5 . . ?
C93 C94 H94 111.5 . . ?
N13 C94 C93 103.7(4) . . ?
N13 C94 H94 111.5 . . ?
N5 C90 N19 115.0(5) . . ?
N5 C90 C89 104.5(5) . . ?
N5 C90 H90 111.2 . . ?
N19 C90 C89 103.2(5) . . ?
N19 C90 H90 111.2 . . ?
C89 C90 H90 111.2 . . ?
N26 C95 N12 115.1(5) . . ?
N26 C95 C96 102.7(5) . . ?
N26 C95 H95 111.7 . . ?
N12 C95 C96 103.2(4) . . ?
N12 C95 H95 111.7 . . ?
C96 C95 H95 111.7 . . ?
N18 C81 H81A 108.7 . . ?
N18 C81 H81B 108.7 . . ?
N19 C81 N18 114.2(5) . . ?
N19 C81 H81A 108.7 . . ?
N19 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
N25 C75 N24 114.2(5) . . ?
N25 C75 H75A 108.7 . . ?
N25 C75 H75B 108.7 . . ?
N24 C75 H75A 108.7 . . ?
N24 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
N21 C79 N20 114.0(5) . . ?
N21 C79 H79A 108.8 . . ?
N21 C79 H79B 108.8 . . ?
N20 C79 H79A 108.8 . . ?
N20 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
N18 C91 H91 111.5 . . ?
N18 C91 C92 103.3(5) . . ?
N16 C91 N18 115.6(5) . . ?
N16 C91 H91 111.5 . . ?
N16 C91 C92 102.9(5) . . ?
C92 C91 H91 111.5 . . ?
N15 C107 H10E 109.0 . . ?
N15 C107 H10F 109.0 . . ?
N14 C107 N15 112.9(5) . . ?
N14 C107 H10E 109.0 . . ?
N14 C107 H10F 109.0 . . ?
H10E C107 H10F 107.8 . . ?
N5 C105 N16 113.9(5) . . ?
N5 C105 H10G 108.8 . . ?
N5 C105 H10H 108.8 . . ?
N16 C105 H10G 108.8 . . ?
N16 C105 H10H 108.8 . . ?
H10G C105 H10H 107.7 . . ?
N13 C109 H10I 108.6 . . ?
N13 C109 H10J 108.6 . . ?
N12 C109 N13 114.6(5) . . ?
N12 C109 H10I 108.6 . . ?
N12 C109 H10J 108.6 . . ?
H10I C109 H10J 107.6 . . ?
N17 C92 N15 116.1(5) . . ?
N17 C92 C91 102.6(5) . . ?
N17 C92 H92 111.5 . . ?
N15 C92 C91 103.0(5) . . ?
N15 C92 H92 111.5 . . ?
C91 C92 H92 111.5 . . ?
C100 N10 C97 113.8(5) . . ?
C100 N10 C99 122.9(5) . . ?
C97 N10 C99 122.8(5) . . ?
C87 N22 C77 121.0(5) . . ?
C78 N22 C87 113.0(5) . . ?
C78 N22 C77 121.4(5) . . ?
C76 N23 C98 112.3(5) . . ?
C76 N23 C77 121.5(5) . . ?
C77 N23 C98 122.8(5) . . ?
C102 N8 C101 121.8(5) . . ?
C102 N8 C87 112.6(5) . . ?
C87 N8 C101 124.8(5) . . ?
C100 N9 C101 122.6(5) . . ?
C100 N9 C98 113.2(5) . . ?
C98 N9 C101 122.0(5) . . ?
N10 C100 N9 106.7(5) . . ?
O44 C100 N10 126.6(6) . . ?
O44 C100 N9 126.7(5) . . ?
N24 C97 H97 111.5 . . ?
N24 C97 C98 103.1(5) . . ?
N10 C97 N24 115.9(5) . . ?
N10 C97 H97 111.5 . . ?
N10 C97 C98 102.6(5) . . ?
C98 C97 H97 111.5 . . ?
N8 C101 H10K 109.0 . . ?
N8 C101 H10L 109.0 . . ?
N9 C101 N8 112.8(5) . . ?
N9 C101 H10K 109.0 . . ?
N9 C101 H10L 109.0 . . ?
H10K C101 H10L 107.8 . . ?
N24 C76 N23 107.7(5) . . ?
O41 C76 N24 126.6(5) . . ?
O41 C76 N23 125.7(6) . . ?
N7 C88 N21 116.1(5) . . ?
N7 C88 H88 111.3 . . ?
N7 C88 C87 102.6(5) . . ?
N21 C88 H88 111.3 . . ?
N21 C88 C87 103.4(5) . . ?
C87 C88 H88 111.3 . . ?
N22 C87 C88 102.7(5) . . ?
N22 C87 H87 111.5 . . ?
N8 C87 N22 115.6(5) . . ?
N8 C87 C88 103.5(5) . . ?
N8 C87 H87 111.5 . . ?
C88 C87 H87 111.5 . . ?
N11 C99 N10 112.6(5) . . ?
N11 C99 H99A 109.1 . . ?
N11 C99 H99B 109.1 . . ?
N10 C99 H99A 109.1 . . ?
N10 C99 H99B 109.1 . . ?
H99A C99 H99B 107.8 . . ?
N12 C110 N11 108.9(5) . . ?
O45 C110 N11 125.2(5) . . ?
O45 C110 N12 125.8(6) . . ?
O42 C78 N21 125.3(6) . . ?
O42 C78 N22 127.2(6) . . ?
N22 C78 N21 107.5(5) . . ?
N23 C98 C97 102.6(5) . . ?
N23 C98 H98 111.6 . . ?
N9 C98 N23 115.4(5) . . ?
N9 C98 C97 103.2(5) . . ?
N9 C98 H98 111.6 . . ?
C97 C98 H98 111.6 . . ?
N22 C77 H77A 109.2 . . ?
N22 C77 H77B 109.2 . . ?
N23 C77 N22 112.2(5) . . ?
N23 C77 H77A 109.2 . . ?
N23 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
H56A O56 H56B 104.4 . . ?
H54A O54 H54B 104.4 . . ?
H55C O55 H55D 104.4 . . ?

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 C56 O57 59.6(14) . . . . ?
U1 O3 C56 C57 -120.9(8) . . . . ?
U2 S2 O16 U3 101.4(5) . . . . ?
U2 O10 C74 O36 71.0(10) 4_575 . . . ?
U2 O10 C74 C73 -111.2(7) 4_575 . . . ?
U3 O18 C19 O35 -40.3(12) 3_567 . . . ?
U3 O18 C19 C16 144.0(5) 3_567 . . . ?
U3 O19 C30 N33 -101.2(6) . . . . ?
U3 O19 C30 N34 80.1(7) . . . . ?
U3 O15 C1 O23 -14(2) . . . . ?
U3 O15 C1 C2 168.3(15) . . . . ?
O11 S2 O12 U2 4.3(3) . . . . ?
O11 S2 O16 U3 44.6(6) . . . . ?
O12 S2 O11 U2 -4.2(2) . . . . ?
O12 S2 O16 U3 155.9(5) . . . . ?
O5 S1 O4 U1 -7.9(3) . . . . ?
O4 S1 O5 U1 8.0(3) . . . . ?
O22 S1 O5 U1 -109.4(3) . . . . ?
O22 S1 O4 U1 109.9(3) . . . . ?
O23 C1 C2 C3 178.0(6) . . . . ?
O23 C1 C2 C4 -6.2(10) . . . . ?
O20 S2 O11 U2 -124.2(3) . . . . ?
O20 S2 O12 U2 123.4(3) . . . . ?
O20 S2 O16 U3 -79.0(6) . . . . ?
O16 S2 O11 U2 110.2(3) . . . . ?
O16 S2 O12 U2 -110.4(2) . . . . ?
O15 C1 C2 C3 -3.9(10) . . . . ?
O15 C1 C2 C4 171.9(8) . . . . ?
O21 S1 O5 U1 127.1(3) . . . . ?
O21 S1 O4 U1 -126.6(3) . . . . ?
N45 C32 C33 N31 114.1(5) . . . . ?
N45 C32 C33 N44 -6.7(6) . . . . ?
N4 C70 C71 C72 -0.3(15) . . . . ?
N1 C3 C2 C1 178.6(6) . . . . ?
N1 C3 C2 C4 2.7(10) . . . . ?
N1 C6 C5 C4 1.3(15) . . . . ?
N1 C7 C8 C9 162.8(6) . . . . ?
N37 C39 C38 N38 -6.1(6) . . . . ?
N37 C39 C38 N51 114.0(5) . . . . ?
N32 C32 C33 N31 -6.8(6) . . . . ?
N32 C32 C33 N44 -127.6(5) . . . . ?
C73 C72 C71 C70 1.2(14) . . . . ?
C20 N31 C33 N44 123.6(6) . . . . ?
C20 N31 C33 C32 11.9(7) . . . . ?
C20 N31 C21 N30 -120.3(6) . . . . ?
C20 N32 C31 N33 107.0(7) . . . . ?
C20 N32 C32 N45 -112.1(6) . . . . ?
C20 N32 C32 C33 -0.2(7) . . . . ?
N34 C42 C43 N33 -2.0(7) . . . . ?
N34 C42 C43 N46 -124.0(5) . . . . ?
N2 C14 C17 C18 3.0(14) . . . . ?
N2 C13 C12 C11 177.0(7) . . . . ?
N38 C25 N39 C24 -117.6(7) . . . . ?
N38 C25 N39 C37 86.9(8) . . . . ?
C25 N38 C38 N51 78.6(8) . . . . ?
C25 N38 C38 C39 -169.0(6) . . . . ?
C25 N38 C26 O25 -4.4(11) . . . . ?
C25 N38 C26 N37 174.8(6) . . . . ?
C25 N39 C24 O26 10.5(11) . . . . ?
C25 N39 C24 N40 -165.9(6) . . . . ?
C25 N39 C37 N52 -80.4(9) . . . . ?
C25 N39 C37 C36 167.5(7) . . . . ?
N47 C42 C43 N33 118.7(5) . . . . ?
N47 C42 C43 N46 -3.2(6) . . . . ?
C44 N46 C45 N45 110.0(7) . . . . ?
C44 N46 C43 N33 -116.2(6) . . . . ?
C44 N46 C43 C42 -3.1(7) . . . . ?
C44 N47 C42 N34 120.6(6) . . . . ?
C44 N47 C42 C43 8.5(7) . . . . ?
C44 N47 C55 N48 -105.7(8) . . . . ?
N50 C39 C38 N38 -126.6(5) . . . . ?
N50 C39 C38 N51 -6.5(6) . . . . ?
N48 C41 C40 N36 -109.9(6) . . . . ?
N48 C41 C40 N49 12.5(7) . . . . ?
N35 C41 C40 N36 11.0(7) . . . . ?
N35 C41 C40 N49 133.4(6) . . . . ?
N3 C59 C57 C58 -0.9(11) . . . . ?
N3 C59 C57 C56 177.2(7) . . . . ?
C69 N4 C68 C67 -94.0(7) . . . . ?
C69 N4 C70 C71 -1.9(12) . . . . ?
C69 C73 C74 O10 -2.9(8) . . . . ?
C69 C73 C74 O36 175.1(6) . . . . ?
C69 C73 C72 C71 0.1(12) . . . . ?
C45 N46 C44 O34 -1.2(10) . . . . ?
C45 N46 C44 N47 176.4(6) . . . . ?
C45 N46 C43 N33 76.1(8) . . . . ?
C45 N46 C43 C42 -170.8(6) . . . . ?
C45 N45 C46 O33 12.0(10) . . . . ?
C45 N45 C46 N44 -168.0(6) . . . . ?
C45 N45 C32 N32 -80.4(7) . . . . ?
C45 N45 C32 C33 167.3(5) . . . . ?
C3 N1 C6 C5 0.6(13) . . . . ?
C3 N1 C7 C8 52.2(8) . . . . ?
C3 C2 C4 C5 -0.7(13) . . . . ?
C66 C67 C68 N4 176.7(6) . . . . ?
C30 N33 C31 N32 -120.2(6) . . . . ?
C30 N33 C43 N46 124.3(6) . . . . ?
C30 N33 C43 C42 11.1(7) . . . . ?
C30 N34 C42 N47 -120.4(7) . . . . ?
C30 N34 C42 C43 -7.8(7) . . . . ?
C30 N34 C29 N35 108.8(7) . . . . ?
N40 C36 C37 N39 -7.7(8) . . . . ?
N40 C36 C37 N52 -128.6(6) . . . . ?
C67 C66 C65 C64 174.9(7) . . . . ?
C52 N51 C38 N38 124.3(7) . . . . ?
C52 N51 C38 C39 12.2(7) . . . . ?
C52 N51 C51 N52 -124.6(7) . . . . ?
C52 N50 C39 N37 -113.4(8) . . . . ?
C52 N50 C39 C38 -1.1(7) . . . . ?
C52 N50 C53 N49 108.3(8) . . . . ?
C28 N36 C27 N37 116.0(7) . . . . ?
C28 N36 C40 N49 -126.0(7) . . . . ?
C28 N36 C40 C41 -13.1(8) . . . . ?
C28 N35 C41 N48 104.5(7) . . . . ?
C28 N35 C41 C40 -6.1(8) . . . . ?
C28 N35 C29 N34 -89.5(7) . . . . ?
C64 C63 C62 N3 -177.5(7) . . . . ?
C65 C66 C67 C68 176.9(7) . . . . ?
C65 C64 C63 C62 175.2(7) . . . . ?
C63 C64 C65 C66 -179.3(7) . . . . ?
C59 N3 C62 C63 -86.1(9) . . . . ?
C59 N3 C61 C60 -1.9(14) . . . . ?
C59 C57 C58 C60 -1.2(14) . . . . ?
C59 C57 C56 O3 10.3(11) . . . . ?
C59 C57 C56 O57 -170.2(8) . . . . ?
C57 C58 C60 C61 1.8(17) . . . . ?
C10 C9 C8 C7 175.8(6) . . . . ?
C14 N2 C15 C16 2.5(10) . . . . ?
C14 N2 C13 C12 71.7(9) . . . . ?
N41 C36 C37 N39 113.7(6) . . . . ?
N41 C36 C37 N52 -7.2(7) . . . . ?
C1 C2 C4 C5 -176.5(8) . . . . ?
C74 C73 C69 N4 178.7(5) . . . . ?
C74 C73 C72 C71 179.0(8) . . . . ?
C16 C18 C17 C14 -1.8(14) . . . . ?
N29 C35 C34 N30 1.6(9) . . . . ?
N29 C35 C34 N43 121.5(7) . . . . ?
C24 N39 C37 N52 121.9(8) . . . . ?
C24 N39 C37 C36 9.8(8) . . . . ?
C24 N40 C36 N41 -109.1(9) . . . . ?
C24 N40 C36 C37 3.7(8) . . . . ?
C24 N40 C23 N29 91.8(9) . . . . ?
C31 N33 C30 O19 7.7(10) . . . . ?
C31 N33 C30 N34 -173.5(6) . . . . ?
C31 N33 C43 N46 -79.0(8) . . . . ?
C31 N33 C43 C42 167.9(6) . . . . ?
C31 N32 C20 O28 -3.4(10) . . . . ?
C31 N32 C20 N31 177.2(5) . . . . ?
C31 N32 C32 N45 78.4(8) . . . . ?
C31 N32 C32 C33 -169.7(5) . . . . ?
N42 C35 C34 N30 -118.9(7) . . . . ?
N42 C35 C34 N43 0.9(8) . . . . ?
C46 N45 C45 N46 -119.2(7) . . . . ?
C46 N45 C32 N32 123.4(6) . . . . ?
C46 N45 C32 C33 11.1(6) . . . . ?
C46 N44 C33 N31 -111.4(7) . . . . ?
C46 N44 C33 C32 0.4(7) . . . . ?
C46 N44 C47 N43 107.0(8) . . . . ?
C2 C4 C5 C6 -1.3(15) . . . . ?
C32 N45 C45 N46 86.8(7) . . . . ?
C32 N45 C46 O33 168.6(6) . . . . ?
C32 N45 C46 N44 -11.4(7) . . . . ?
C32 N32 C20 O28 -172.9(6) . . . . ?
C32 N32 C20 N31 7.6(7) . . . . ?
C32 N32 C31 N33 -84.7(7) . . . . ?
C33 N31 C20 O28 168.0(6) . . . . ?
C33 N31 C20 N32 -12.6(7) . . . . ?
C33 N31 C21 N30 89.9(7) . . . . ?
C33 N44 C46 O33 -173.4(7) . . . . ?
C33 N44 C46 N45 6.5(8) . . . . ?
C33 N44 C47 N43 -83.4(9) . . . . ?
C6 N1 C3 C2 -2.7(10) . . . . ?
C6 N1 C7 C8 -126.2(7) . . . . ?
C68 N4 C69 C73 179.3(6) . . . . ?
C68 N4 C70 C71 -177.9(8) . . . . ?
C7 N1 C3 C2 178.9(6) . . . . ?
C7 N1 C6 C5 179.1(8) . . . . ?
C42 N34 C30 O19 -165.6(6) . . . . ?
C42 N34 C30 N33 15.6(8) . . . . ?
C42 N34 C29 N35 -91.4(8) . . . . ?
C42 N47 C44 O34 166.8(6) . . . . ?
C42 N47 C44 N46 -10.7(7) . . . . ?
C42 N47 C55 N48 86.5(9) . . . . ?
C47 N44 C46 O33 -2.9(11) . . . . ?
C47 N44 C46 N45 177.1(6) . . . . ?
C47 N44 C33 N31 78.0(8) . . . . ?
C47 N44 C33 C32 -170.3(6) . . . . ?
C47 N43 C48 O32 6.5(13) . . . . ?
C47 N43 C48 N42 -172.1(7) . . . . ?
C47 N43 C34 N30 -79.0(9) . . . . ?
C47 N43 C34 C35 169.8(7) . . . . ?
C41 N48 C54 O29 -168.8(8) . . . . ?
C41 N48 C54 N49 10.1(9) . . . . ?
C41 N48 C55 N47 -91.2(9) . . . . ?
C41 N35 C28 O24 175.3(7) . . . . ?
C41 N35 C28 N36 -1.9(8) . . . . ?
C41 N35 C29 N34 84.6(8) . . . . ?
C22 N30 C21 N31 107.8(8) . . . . ?
C22 N30 C34 N43 -116.6(8) . . . . ?
C22 N30 C34 C35 -6.2(10) . . . . ?
C22 N29 C35 N42 115.7(8) . . . . ?
C22 N29 C35 C34 3.2(10) . . . . ?
C22 N29 C23 N40 -98.8(9) . . . . ?
C15 N2 C14 C17 -3.4(12) . . . . ?
C15 N2 C13 C12 -103.4(8) . . . . ?
C15 C16 C18 C17 0.9(11) . . . . ?
C15 C16 C19 O18 172.6(6) . . . . ?
C15 C16 C19 O35 -3.4(11) . . . . ?
C9 C10 C11 C12 173.8(7) . . . . ?
C27 N36 C28 O24 -11.0(11) . . . . ?
C27 N36 C28 N35 166.0(6) . . . . ?
C27 N36 C40 N49 78.4(9) . . . . ?
C27 N36 C40 C41 -168.7(6) . . . . ?
C27 N37 C39 N50 -75.3(9) . . . . ?
C27 N37 C39 C38 172.4(6) . . . . ?
C27 N37 C26 O25 7.3(11) . . . . ?
C27 N37 C26 N38 -171.9(6) . . . . ?
C39 N37 C27 N36 84.1(8) . . . . ?
C39 N37 C26 O25 170.1(7) . . . . ?
C39 N37 C26 N38 -9.2(8) . . . . ?
C39 N50 C52 O30 -172.2(7) . . . . ?
C39 N50 C52 N51 8.8(8) . . . . ?
C39 N50 C53 N49 -91.1(8) . . . . ?
C18 C16 C15 N2 -1.2(10) . . . . ?
C18 C16 C19 O18 -6.2(10) . . . . ?
C18 C16 C19 O35 177.8(8) . . . . ?
C40 N36 C28 O24 -167.2(7) . . . . ?
C40 N36 C28 N35 9.9(8) . . . . ?
C40 N36 C27 N37 -90.4(8) . . . . ?
C40 N49 C54 O29 178.0(8) . . . . ?
C40 N49 C54 N48 -0.9(9) . . . . ?
C40 N49 C53 N50 79.6(10) . . . . ?
C62 N3 C59 C57 179.6(7) . . . . ?
C62 N3 C61 C60 -179.0(9) . . . . ?
C54 N48 C41 N35 -126.0(7) . . . . ?
C54 N48 C41 C40 -14.2(8) . . . . ?
C54 N48 C55 N47 110.0(8) . . . . ?
C54 N49 C40 N36 104.5(7) . . . . ?
C54 N49 C40 C41 -7.8(8) . . . . ?
C54 N49 C53 N50 -94.0(8) . . . . ?
C38 N38 C25 N39 -81.8(8) . . . . ?
C38 N38 C26 O25 -174.4(7) . . . . ?
C38 N38 C26 N37 4.8(8) . . . . ?
C38 N51 C52 O30 167.7(7) . . . . ?
C38 N51 C52 N50 -13.3(7) . . . . ?
C38 N51 C51 N52 89.1(8) . . . . ?
C13 N2 C14 C17 -178.5(8) . . . . ?
C13 N2 C15 C16 177.5(6) . . . . ?
C13 C12 C11 C10 179.2(7) . . . . ?
C53 N50 C52 O30 -9.8(11) . . . . ?
C53 N50 C52 N51 171.2(6) . . . . ?
C53 N50 C39 N37 84.2(9) . . . . ?
C53 N50 C39 C38 -163.6(6) . . . . ?
C53 N49 C40 N36 -69.6(9) . . . . ?
C53 N49 C40 C41 178.1(7) . . . . ?
C53 N49 C54 O29 -7.7(12) . . . . ?
C53 N49 C54 N48 173.5(7) . . . . ?
C21 N31 C20 O28 15.7(10) . . . . ?
C21 N31 C20 N32 -164.8(5) . . . . ?
C21 N31 C33 N44 -83.8(8) . . . . ?
C21 N31 C33 C32 164.5(5) . . . . ?
C21 N30 C22 O27 -5.1(13) . . . . ?
C21 N30 C22 N29 177.4(7) . . . . ?
C21 N30 C34 N43 74.9(10) . . . . ?
C21 N30 C34 C35 -174.8(7) . . . . ?
C26 N37 C27 N36 -115.0(7) . . . . ?
C26 N37 C39 N50 121.8(7) . . . . ?
C26 N37 C39 C38 9.5(7) . . . . ?
C26 N38 C25 N39 109.2(8) . . . . ?
C26 N38 C38 N51 -111.2(8) . . . . ?
C26 N38 C38 C39 1.1(7) . . . . ?
C43 N33 C30 O19 164.3(6) . . . . ?
C43 N33 C30 N34 -16.8(7) . . . . ?
C43 N33 C31 N32 86.2(7) . . . . ?
C43 N46 C44 O34 -169.1(6) . . . . ?
C43 N46 C44 N47 8.4(7) . . . . ?
C43 N46 C45 N45 -83.5(8) . . . . ?
C58 C57 C56 O3 -171.6(8) . . . . ?
C58 C57 C56 O57 7.9(13) . . . . ?
C58 C60 C61 N3 -0.3(17) . . . . ?
C51 N51 C52 O30 18.4(11) . . . . ?
C51 N51 C52 N50 -162.6(6) . . . . ?
C51 N51 C38 N38 -86.3(8) . . . . ?
C51 N51 C38 C39 161.6(6) . . . . ?
C51 N52 C50 O31 -0.5(12) . . . . ?
C51 N52 C50 N41 179.6(6) . . . . ?
C51 N52 C37 N39 74.9(9) . . . . ?
C51 N52 C37 C36 -173.4(7) . . . . ?
C56 C57 C58 C60 -179.3(9) . . . . ?
C48 N43 C47 N44 -105.7(8) . . . . ?
C48 N43 C34 N30 113.1(7) . . . . ?
C48 N43 C34 C35 1.9(9) . . . . ?
C48 N42 C35 N29 -115.7(8) . . . . ?
C48 N42 C35 C34 -3.5(10) . . . . ?
C48 N42 C49 N41 96.0(10) . . . . ?
C72 C73 C69 N4 -2.3(10) . . . . ?
C72 C73 C74 O10 178.2(6) . . . . ?
C72 C73 C74 O36 -3.9(10) . . . . ?
C55 N47 C44 O34 -2.4(11) . . . . ?
C55 N47 C44 N46 -179.9(6) . . . . ?
C55 N47 C42 N34 -70.4(9) . . . . ?
C55 N47 C42 C43 177.5(6) . . . . ?
C55 N48 C41 N35 73.6(9) . . . . ?
C55 N48 C41 C40 -174.7(6) . . . . ?
C55 N48 C54 O29 -7.6(13) . . . . ?
C55 N48 C54 N49 171.2(7) . . . . ?
C35 N29 C22 O27 175.2(8) . . . . ?
C35 N29 C22 N30 -7.2(10) . . . . ?
C35 N29 C23 N40 96.0(10) . . . . ?
C35 N42 C48 O32 -173.7(9) . . . . ?
C35 N42 C48 N43 4.9(10) . . . . ?
C35 N42 C49 N41 -83.2(12) . . . . ?
C34 N30 C22 O27 -173.9(8) . . . . ?
C34 N30 C22 N29 8.5(10) . . . . ?
C34 N30 C21 N31 -84.7(9) . . . . ?
C34 N43 C47 N44 87.7(9) . . . . ?
C34 N43 C48 O32 174.4(8) . . . . ?
C34 N43 C48 N42 -4.2(9) . . . . ?
C50 N52 C51 N51 103.1(8) . . . . ?
C50 N52 C37 N39 -109.1(8) . . . . ?
C50 N52 C37 C36 2.6(8) . . . . ?
C50 N41 C36 N40 123.1(8) . . . . ?
C50 N41 C36 C37 9.8(8) . . . . ?
C50 N41 C49 N42 -104.2(9) . . . . ?
C36 N40 C24 O26 -174.0(7) . . . . ?
C36 N40 C24 N39 2.4(8) . . . . ?
C36 N40 C23 N29 -79.7(10) . . . . ?
C36 N41 C50 O31 171.5(7) . . . . ?
C36 N41 C50 N52 -8.6(9) . . . . ?
C36 N41 C49 N42 97.7(10) . . . . ?
C70 N4 C69 C73 3.3(10) . . . . ?
C70 N4 C68 C67 82.0(9) . . . . ?
C11 C10 C9 C8 175.7(6) . . . . ?
C23 N40 C24 O26 13.5(11) . . . . ?
C23 N40 C24 N39 -170.2(6) . . . . ?
C23 N40 C36 N41 63.2(11) . . . . ?
C23 N40 C36 C37 176.0(7) . . . . ?
C23 N29 C22 O27 8.2(13) . . . . ?
C23 N29 C22 N30 -174.2(8) . . . . ?
C23 N29 C35 N42 -77.7(11) . . . . ?
C23 N29 C35 C34 169.8(8) . . . . ?
C49 N41 C50 O31 11.2(12) . . . . ?
C49 N41 C50 N52 -168.9(7) . . . . ?
C49 N41 C36 N40 -76.7(10) . . . . ?
C49 N41 C36 C37 170.1(6) . . . . ?
C49 N42 C48 O32 7.1(15) . . . . ?
C49 N42 C48 N43 -174.4(8) . . . . ?
C49 N42 C35 N29 63.5(11) . . . . ?
C49 N42 C35 C34 175.7(8) . . . . ?
C37 N39 C24 O26 168.4(7) . . . . ?
C37 N39 C24 N40 -8.0(8) . . . . ?
C37 N52 C51 N51 -81.3(9) . . . . ?
C37 N52 C50 O31 -176.7(7) . . . . ?
C37 N52 C50 N41 3.4(8) . . . . ?
C19 C16 C15 N2 179.9(6) . . . . ?
C19 C16 C18 C17 179.7(8) . . . . ?
C29 N34 C30 O19 -3.3(10) . . . . ?
C29 N34 C30 N33 177.9(6) . . . . ?
C29 N34 C42 N47 77.9(9) . . . . ?
C29 N34 C42 C43 -169.5(6) . . . . ?
C29 N35 C28 O24 -9.9(10) . . . . ?
C29 N35 C28 N36 173.0(6) . . . . ?
C29 N35 C41 N48 -69.9(10) . . . . ?
C29 N35 C41 C40 179.4(6) . . . . ?
C61 N3 C59 C57 2.5(12) . . . . ?
C61 N3 C62 C63 91.1(10) . . . . ?
O48 C104 N5 C90 172.7(5) . . . . ?
O48 C104 N5 C105 6.0(9) . . . . ?
O39 C86 N25 C96 -174.9(5) . . . . ?
O39 C86 N25 C75 4.8(9) . . . . ?
O47 C106 N16 C91 -173.5(6) . . . . ?
O47 C106 N16 C105 2.6(10) . . . . ?
N6 C104 N5 C90 -4.3(6) . . . . ?
N6 C104 N5 C105 -170.9(5) . . . . ?
N6 C89 C90 N5 3.0(5) . . . . ?
N6 C89 C90 N19 -117.7(5) . . . . ?
N18 C91 C92 N17 -8.1(6) . . . . ?
N18 C91 C92 N15 112.9(5) . . . . ?
N28 C93 N14 C108 -119.9(5) . . . . ?
N28 C93 N14 C107 79.4(7) . . . . ?
N28 C93 C94 N27 5.1(5) . . . . ?
N28 C93 C94 N13 125.2(5) . . . . ?
N26 C86 N25 C96 3.0(6) . . . . ?
N26 C86 N25 C75 -177.3(5) . . . . ?
N15 C106 N16 C91 7.1(7) . . . . ?
N15 C106 N16 C105 -176.9(6) . . . . ?
C82 N18 C81 N19 -113.8(6) . . . . ?
C82 N18 C91 N16 124.0(5) . . . . ?
C82 N18 C91 C92 12.4(6) . . . . ?
C82 N17 C83 N28 101.7(7) . . . . ?
C82 N17 C92 N15 -109.9(6) . . . . ?
C82 N17 C92 C91 1.6(6) . . . . ?
C104 N6 C103 N7 103.9(6) . . . . ?
C104 N6 C89 N20 -117.2(5) . . . . ?
C104 N6 C89 C90 -5.9(6) . . . . ?
C104 N5 C90 N19 113.0(5) . . . . ?
C104 N5 C90 C89 0.6(6) . . . . ?
C104 N5 C105 N16 -103.1(7) . . . . ?
C86 N26 C85 N27 -108.2(6) . . . . ?
C86 N26 C95 N12 117.7(5) . . . . ?
C86 N26 C95 C96 6.3(6) . . . . ?
C86 N25 C96 N11 -111.5(6) . . . . ?
C86 N25 C96 C95 0.9(6) . . . . ?
C86 N25 C75 N24 96.7(7) . . . . ?
C84 N28 C83 N17 -104.8(7) . . . . ?
C84 N28 C93 N14 112.6(6) . . . . ?
C84 N28 C93 C94 1.1(6) . . . . ?
C84 N27 C85 N26 113.9(6) . . . . ?
C84 N27 C94 C93 -9.9(5) . . . . ?
C84 N27 C94 N13 -122.2(5) . . . . ?
C106 N15 C107 N14 -115.5(6) . . . . ?
C106 N15 C92 N17 123.9(6) . . . . ?
C106 N15 C92 C91 12.6(7) . . . . ?
C106 N16 C91 N18 -111.0(6) . . . . ?
C106 N16 C91 C92 0.8(7) . . . . ?
C106 N16 C105 N5 100.4(7) . . . . ?
C85 N27 C84 O37 -10.2(8) . . . . ?
C85 N27 C84 N28 169.3(5) . . . . ?
C85 N27 C94 C93 -168.2(4) . . . . ?
C85 N27 C94 N13 79.6(6) . . . . ?
C85 N26 C86 O39 5.3(9) . . . . ?
C85 N26 C86 N25 -172.6(5) . . . . ?
C85 N26 C95 N12 -75.8(7) . . . . ?
C85 N26 C95 C96 172.8(5) . . . . ?
C83 N28 C84 O37 2.7(9) . . . . ?
C83 N28 C84 N27 -176.8(5) . . . . ?
C83 N28 C93 N14 -78.2(7) . . . . ?
C83 N28 C93 C94 170.4(5) . . . . ?
C83 N17 C82 O38 1.0(9) . . . . ?
C83 N17 C82 N18 178.7(5) . . . . ?
C83 N17 C92 N15 77.6(7) . . . . ?
C83 N17 C92 C91 -171.0(5) . . . . ?
C93 N28 C84 O37 172.2(5) . . . . ?
C93 N28 C84 N27 -7.3(6) . . . . ?
C93 N28 C83 N17 86.9(7) . . . . ?
C93 N14 C108 N13 7.2(7) . . . . ?
C93 N14 C108 O46 -172.2(6) . . . . ?
C93 N14 C107 N15 -89.9(7) . . . . ?
N11 C96 C95 N26 117.3(5) . . . . ?
N11 C96 C95 N12 -2.7(6) . . . . ?
N7 C102 N8 C101 177.0(5) . . . . ?
N7 C102 N8 C87 6.9(6) . . . . ?
N7 C88 C87 N22 111.8(5) . . . . ?
N7 C88 C87 N8 -8.9(5) . . . . ?
N21 C88 C87 N22 -9.4(6) . . . . ?
N21 C88 C87 N8 -130.0(5) . . . . ?
N20 C89 C90 N5 123.1(5) . . . . ?
N20 C89 C90 N19 2.5(5) . . . . ?
N16 C91 C92 N17 -128.7(5) . . . . ?
N16 C91 C92 N15 -7.7(6) . . . . ?
N25 C96 C95 N26 -4.1(5) . . . . ?
N25 C96 C95 N12 -124.1(5) . . . . ?
N24 C97 C98 N23 0.1(6) . . . . ?
N24 C97 C98 N9 120.5(5) . . . . ?
N14 C93 C94 N27 -114.3(5) . . . . ?
N14 C93 C94 N13 5.8(6) . . . . ?
C103 N6 C104 O48 1.5(9) . . . . ?
C103 N6 C104 N5 178.3(5) . . . . ?
C103 N6 C89 N20 70.9(7) . . . . ?
C103 N6 C89 C90 -177.8(5) . . . . ?
C103 N7 C102 O43 9.7(9) . . . . ?
C103 N7 C102 N8 -168.6(5) . . . . ?
C103 N7 C88 N21 -79.5(7) . . . . ?
C103 N7 C88 C87 168.5(5) . . . . ?
C89 N6 C104 O48 -170.3(5) . . . . ?
C89 N6 C104 N5 6.5(6) . . . . ?
C89 N6 C103 N7 -85.1(6) . . . . ?
C89 N20 C80 N19 -8.4(7) . . . . ?
C89 N20 C80 O40 169.9(6) . . . . ?
C89 N20 C79 N21 93.2(6) . . . . ?
C108 N13 C94 N27 110.0(6) . . . . ?
C108 N13 C94 C93 -2.1(6) . . . . ?
C108 N13 C109 N12 -102.2(7) . . . . ?
C108 N14 C107 N15 111.3(6) . . . . ?
C102 N7 C103 N6 -112.7(6) . . . . ?
C102 N7 C88 N21 125.8(5) . . . . ?
C102 N7 C88 C87 13.8(6) . . . . ?
C102 N8 C101 N9 106.4(6) . . . . ?
C102 N8 C87 N22 -109.8(6) . . . . ?
C102 N8 C87 C88 1.6(6) . . . . ?
C96 N11 C99 N10 93.2(6) . . . . ?
C96 N11 C110 N12 -7.6(7) . . . . ?
C96 N11 C110 O45 172.0(6) . . . . ?
C96 N25 C75 N24 -83.7(7) . . . . ?
C80 N20 C89 N6 114.0(6) . . . . ?
C80 N20 C89 C90 3.4(6) . . . . ?
C80 N20 C79 N21 -101.8(6) . . . . ?
C80 N19 C90 N5 -120.9(6) . . . . ?
C80 N19 C90 C89 -7.8(6) . . . . ?
C80 N19 C81 N18 111.2(7) . . . . ?
C94 N27 C84 O37 -168.6(5) . . . . ?
C94 N27 C84 N28 10.9(6) . . . . ?
C94 N27 C85 N26 -90.1(6) . . . . ?
C94 C93 N14 C108 -8.2(6) . . . . ?
C94 C93 N14 C107 -168.9(5) . . . . ?
C94 N13 C108 N14 -2.9(7) . . . . ?
C94 N13 C108 O46 176.5(6) . . . . ?
C94 N13 C109 N12 84.3(7) . . . . ?
C90 N5 C105 N16 91.8(7) . . . . ?
C90 N19 C80 N20 10.2(7) . . . . ?
C90 N19 C80 O40 -168.0(6) . . . . ?
C90 N19 C81 N18 -85.0(7) . . . . ?
C95 N26 C86 O39 171.8(5) . . . . ?
C95 N26 C86 N25 -6.1(6) . . . . ?
C95 N26 C85 N27 86.7(6) . . . . ?
C95 N12 C109 N13 -86.5(7) . . . . ?
C95 N12 C110 N11 5.7(7) . . . . ?
C95 N12 C110 O45 -173.9(6) . . . . ?
C81 N18 C82 O38 8.4(9) . . . . ?
C81 N18 C82 N17 -169.3(5) . . . . ?
C81 N18 C91 N16 -78.9(7) . . . . ?
C81 N18 C91 C92 169.5(5) . . . . ?
C81 N19 C80 N20 175.5(5) . . . . ?
C81 N19 C80 O40 -2.8(10) . . . . ?
C81 N19 C90 N5 73.6(7) . . . . ?
C81 N19 C90 C89 -173.2(5) . . . . ?
C75 N25 C96 N11 68.9(7) . . . . ?
C75 N25 C96 C95 -178.7(5) . . . . ?
C75 N24 C97 N10 -78.2(7) . . . . ?
C75 N24 C97 C98 170.5(5) . . . . ?
C75 N24 C76 O41 6.0(10) . . . . ?
C75 N24 C76 N23 -175.0(5) . . . . ?
C79 N21 C88 N7 69.5(7) . . . . ?
C79 N21 C88 C87 -179.0(5) . . . . ?
C79 N21 C78 O42 7.1(10) . . . . ?
C79 N21 C78 N22 -173.9(5) . . . . ?
C79 N20 C89 N6 -79.5(7) . . . . ?
C79 N20 C89 C90 169.9(5) . . . . ?
C79 N20 C80 N19 -174.8(5) . . . . ?
C79 N20 C80 O40 3.4(10) . . . . ?
C91 N18 C82 O38 165.8(6) . . . . ?
C91 N18 C82 N17 -11.9(6) . . . . ?
C91 N18 C81 N19 91.3(7) . . . . ?
C91 N16 C105 N5 -83.9(8) . . . . ?
C107 N15 C106 O47 8.1(10) . . . . ?
C107 N15 C106 N16 -172.4(5) . . . . ?
C107 N15 C92 N17 -76.5(7) . . . . ?
C107 N15 C92 C91 172.2(5) . . . . ?
C107 N14 C108 N13 167.9(5) . . . . ?
C107 N14 C108 O46 -11.5(9) . . . . ?
C105 N5 C90 N19 -80.3(7) . . . . ?
C105 N5 C90 C89 167.3(5) . . . . ?
C105 N16 C91 N18 72.9(7) . . . . ?
C105 N16 C91 C92 -175.4(5) . . . . ?
C109 N13 C108 N14 -177.2(5) . . . . ?
C109 N13 C108 O46 2.3(9) . . . . ?
C109 N13 C94 N27 -75.9(7) . . . . ?
C109 N13 C94 C93 172.1(5) . . . . ?
C109 N12 C95 N26 77.7(7) . . . . ?
C109 N12 C95 C96 -171.2(5) . . . . ?
C109 N12 C110 N11 175.3(5) . . . . ?
C109 N12 C110 O45 -4.3(10) . . . . ?
C92 N17 C82 O38 -171.7(6) . . . . ?
C92 N17 C82 N18 6.0(6) . . . . ?
C92 N17 C83 N28 -86.4(7) . . . . ?
C92 N15 C106 O47 167.9(6) . . . . ?
C92 N15 C106 N16 -12.7(7) . . . . ?
C92 N15 C107 N14 87.0(7) . . . . ?
O43 C102 N8 C101 -1.2(9) . . . . ?
O43 C102 N8 C87 -171.4(5) . . . . ?
N10 C97 C98 N23 -120.6(5) . . . . ?
N10 C97 C98 N9 -0.3(6) . . . . ?
C100 N10 C97 N24 -115.4(6) . . . . ?
C100 N10 C97 C98 -3.8(6) . . . . ?
C100 N10 C99 N11 102.0(6) . . . . ?
C100 N9 C101 N8 -113.7(6) . . . . ?
C100 N9 C98 N23 115.5(6) . . . . ?
C100 N9 C98 C97 4.3(6) . . . . ?
C97 N24 C75 N25 92.4(7) . . . . ?
C97 N24 C76 O41 170.3(6) . . . . ?
C97 N24 C76 N23 -10.7(7) . . . . ?
C97 N10 C100 N9 6.6(6) . . . . ?
C97 N10 C100 O44 -173.4(5) . . . . ?
C97 N10 C99 N11 -85.9(7) . . . . ?
C101 N8 C87 N22 80.4(7) . . . . ?
C101 N8 C87 C88 -168.2(5) . . . . ?
C101 N9 C100 N10 -169.9(5) . . . . ?
C101 N9 C100 O44 10.1(9) . . . . ?
C101 N9 C98 N23 -81.3(7) . . . . ?
C101 N9 C98 C97 167.6(5) . . . . ?
C76 N24 C75 N25 -104.9(7) . . . . ?
C76 N24 C97 N10 117.7(6) . . . . ?
C76 N24 C97 C98 6.4(6) . . . . ?
C76 N23 C98 N9 -118.1(6) . . . . ?
C76 N23 C98 C97 -6.6(6) . . . . ?
C76 N23 C77 N22 114.6(6) . . . . ?
C88 N7 C103 N6 94.7(6) . . . . ?
C88 N7 C102 O43 164.9(5) . . . . ?
C88 N7 C102 N8 -13.4(6) . . . . ?
C88 N21 C79 N20 -82.4(7) . . . . ?
C88 N21 C78 O42 -176.7(6) . . . . ?
C88 N21 C78 N22 2.4(7) . . . . ?
C87 N22 C78 N21 -9.4(7) . . . . ?
C87 N22 C78 O42 169.7(6) . . . . ?
C87 N22 C77 N23 86.7(6) . . . . ?
C87 N8 C101 N9 -84.7(7) . . . . ?
C99 N11 C96 N25 -77.0(7) . . . . ?
C99 N11 C96 C95 170.3(5) . . . . ?
C99 N11 C110 N12 -171.5(5) . . . . ?
C99 N11 C110 O45 8.1(9) . . . . ?
C99 N10 C100 N9 179.3(5) . . . . ?
C99 N10 C100 O44 -0.7(9) . . . . ?
C99 N10 C97 N24 71.9(7) . . . . ?
C99 N10 C97 C98 -176.5(5) . . . . ?
C110 N11 C96 N25 119.1(6) . . . . ?
C110 N11 C96 C95 6.3(6) . . . . ?
C110 N11 C99 N10 -104.7(6) . . . . ?
C110 N12 C95 N26 -112.7(6) . . . . ?
C110 N12 C95 C96 -1.6(6) . . . . ?
C110 N12 C109 N13 105.0(6) . . . . ?
C78 N21 C79 N20 93.4(7) . . . . ?
C78 N21 C88 N7 -106.8(6) . . . . ?
C78 N21 C88 C87 4.7(6) . . . . ?
C78 N22 C87 N8 123.7(5) . . . . ?
C78 N22 C87 C88 11.9(6) . . . . ?
C78 N22 C77 N23 -119.2(6) . . . . ?
C98 N23 C76 N24 10.8(7) . . . . ?
C98 N23 C76 O41 -170.3(6) . . . . ?
C98 N23 C77 N22 -87.9(6) . . . . ?
C98 N9 C100 N10 -6.7(6) . . . . ?
C98 N9 C100 O44 173.2(6) . . . . ?
C98 N9 C101 N8 84.6(7) . . . . ?
C77 N22 C87 N8 -80.2(7) . . . . ?
C77 N22 C87 C88 167.9(5) . . . . ?
C77 N22 C78 N21 -165.3(5) . . . . ?
C77 N22 C78 O42 13.7(9) . . . . ?
C77 N23 C76 N24 170.5(5) . . . . ?
C77 N23 C76 O41 -10.6(9) . . . . ?
C77 N23 C98 N9 82.5(7) . . . . ?
C77 N23 C98 C97 -166.0(5) . . . . ?

_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 0.114 0.174 0.113 222.8 76.0 ?
2 0.114 0.326 0.613 222.8 76.1 ?
3 -0.114 0.674 0.387 222.8 72.7 ?
4 -0.114 0.826 0.887 222.8 72.8 ?
5 0.246 -0.046 0.806 83.1 35.4 ?
6 0.246 0.546 0.306 83.1 38.3 ?
7 0.754 0.046 0.194 83.1 30.4 ?
8 0.754 0.454 0.694 83.1 27.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT973_URCP5               
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       3.37 eA-3      
RESPONSE: This kind of residual peaks are around the heavy metal element, 
which may appear when uranyl or other heavy metal clusters like polyoxometalates 
are included in a single crystal. 
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT306_URCP5               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O52 Check      
RESPONSE: This oxygen atom belongs to solvent water molecule. Due to the 
disordered structure of the solvent, related hydrogen atoms cannot be added.. 
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT417_URCP5               
;
PROBLEM: Short Inter D-H..H-D       H50A     ..H51D     .       2.03 Ang.  
                                                      x,y,z  =      1_555 Check       
RESPONSE: This alert is caused by the existence of hydrogen bond between 
these molecules.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT420_URCP5               
;
PROBLEM: D-H Bond Without Acceptor  O49      --H49C     .     Please Check      
RESPONSE: This the acceptor atom should be one of the solvent water molecule. 
However, related hydrogen atoms cannot be added due to the disordered 
structure of the solvent.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT430_URCP5               
;
PROBLEM: Short Inter D...A Contact  O7       ..O37      .       2.84 Ang.  
                                                      x,y,z  =      1_555 Check       
RESPONSE: This alert is caused by the existence of hydrogen bond between 
these molecules.
;
# 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_URCP4
_database_code_depnum_ccdc_archive 'CCDC 2105872'
loop_
_audit_author_name
_audit_author_address
'Feize Li'
;Sichuan University
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 N4 O27 S2 U3, 2(C36 H36 N24 O12), Cl'
_chemical_formula_sum            'C110 H122 Cl N52 O51 S2 U3'
_chemical_formula_weight         3802.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   23.1168(13)
_cell_length_b                   24.6194(15)
_cell_length_c                   24.9596(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14205.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.254
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0949 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8893.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7516
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_unetI/netI     0.1210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         1.854
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                15164
_reflns_number_total             25075
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.670
_refine_diff_density_min         -3.092
_refine_diff_density_rms         0.283
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.458(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1976
_refine_ls_number_reflns         25075
_refine_ls_number_restraints     2217
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      0.963
_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)+(0.1733P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2746
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.542(14)
 0.458(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C37-N44
 1.5 with sigma of 0.02
 C34-C40
 1.4 with sigma of 0.02
 N44-C37
 1.45 with sigma of 0.02
 C39-C7
 1.45 with sigma of 0.02
 C26-C18
 1.4 with sigma of 0.02
 C4-N88
 1.45 with sigma of 0.02
 N70-C52
 1.45 with sigma of 0.02
 C2-N5
 1.45 with sigma of 0.02
 C02Q-N78
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O4(H4A,H4B)
6.b Ternary CH refined with riding coordinates:
 C01N(H01N), C02D(H02E), C02R(H02R), C034(H034), C03T(H03T), C048(H048),
 C05U(H05U), C06C(H06C), C07E(H07E), C8(H8), C17(H17), C11(H11), C37(H37),
 C43(H43), C10(H10), C52(H52), C29(H29), C57(H57), C56(H56), C68(H68), C15(H15),
  C16(H16), C35(H35), C12(H12)
6.c Secondary CH2 refined with riding coordinates:
 C026(H02A,H02B), C02A(H02C,H02D), C02H(H02F,H02G), C02I(H02H,H02I), C02Q(H02J,
 H02K), C03R(H03B,H03C), C03V(H03D,H03E), C047(H04A,H04B), C04D(H04C,H04D),
 C04K(H04E,H04F), C051(H05A,H05B), C05H(H05C,H05D), C05L(H05G,H05H), C05N(H05E,
 H05F), C05R(H05I,H05J), C08G(H08A,H08B), C45(H45A,H45B), C3(H3A,H3B), C66(H66A,
 H66B), C31(H31A,H31B), C2(H2A,H2B), C38(H38A,H38B), C42(H42A,H42B), C58(H58A,
 H58B), C74(H74A,H74B), C60(H60A,H60B), C49(H49A,H49B), C55(H55A,H55B),
 C72(H72A,H72B), C40(H40A,H40B), C33(H33A,H33B), C34(H34A,H34B), C44(H44A,H44B),
  C30(H30A,H30B), C26(H26A,H26B), C4(H4C,H4D), C18(H18A,H18B), C23(H23A,H23B)
6.d Aromatic/amide H refined with riding coordinates:
 C01B(H01B), C03A(H03A), C1(H1), C41(H41), C50(H50), C59(H59), C77(H77),
 C79(H79), C24(H24), C22(H22), C20(H20), C25(H25), C51(H51), C47(H47), C61(H61),
  C53(H53)
;
_atom_sites_solution_hydrogens   mixed
_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
U2 U 0.83190(4) 0.50659(4) 0.31582(3) 0.0234(3) Uani 1 1 d . U . . .
U3 U 0.66950(4) 0.49496(4) 0.31556(3) 0.0206(2) Uani 1 1 d . U . . .
S2 S 0.5658(3) 0.4174(3) 0.3006(4) 0.0418(19) Uani 1 1 d . U . . .
N81 N 0.7655(11) 0.6898(11) 0.7195(9) 0.038(5) Uani 1 1 d . U . . .
N79 N 0.6577(10) 0.8390(10) 0.6861(9) 0.037(5) Uani 1 1 d . U . . .
N96 N 0.8250(9) 0.6135(8) 0.4601(7) 0.020(4) Uani 1 1 d . U . . .
O46 O 0.6691(10) 0.7374(8) 0.3542(8) 0.043(5) Uani 1 1 d . U . . .
O15 O 0.6569(7) 0.4958(8) 0.3847(7) 0.033(4) Uani 1 1 d . U . . .
C00S C 0.7623(13) 0.7450(12) 0.7231(10) 0.029(5) Uani 1 1 d . U . . .
O18 O 0.5639(8) 0.4773(8) 0.3004(8) 0.038(4) Uani 1 1 d . U . . .
O9 O 0.8206(7) 0.5055(7) 0.2454(6) 0.024(4) Uani 1 1 d . U . . .
O13 O 0.7547(7) 0.4446(7) 0.3253(6) 0.024(3) Uani 1 1 d . U . . .
O43 O 0.7324(9) 0.8971(9) 0.6674(9) 0.046(5) Uani 1 1 d . U . . .
O41 O 0.7656(10) 0.9442(9) 0.5339(9) 0.051(6) Uani 1 1 d . U . . .
C013 C 0.6410(14) 0.6517(15) 0.6582(12) 0.042(6) Uani 1 1 d . U . . .
N77 N 0.6663(12) 0.9297(10) 0.5334(9) 0.040(5) Uani 1 1 d . U . . .
C018 C 0.5827(12) 0.6100(12) 0.3055(12) 0.032(6) Uani 1 1 d . U . . .
N78 N 0.6468(11) 0.9001(10) 0.6233(10) 0.039(5) Uani 1 1 d D U . . .
C01B C 0.5990(11) 0.6366(11) 0.3996(10) 0.024(5) Uani 1 1 d . U . . .
H01B H 0.6308 0.6135 0.4003 0.029 Uiso 1 1 calc R U . . .
O17 O 0.6251(8) 0.5795(8) 0.3055(8) 0.033(4) Uani 1 1 d . U . . .
N82 N 0.8330(11) 0.6427(10) 0.6592(8) 0.032(5) Uani 1 1 d . U . . .
O51 O 0.7376(8) 0.6166(8) 0.4161(7) 0.032(4) Uani 1 1 d . U . . .
N95 N 0.8033(10) 0.5787(10) 0.5474(8) 0.030(5) Uani 1 1 d . U . . .
C01N C 0.8750(12) 0.6748(11) 0.4056(10) 0.027(4) Uani 1 1 d . U . . .
H01N H 0.8987 0.6648 0.3746 0.032 Uiso 1 1 calc R U . . .
O19 O 0.6288(8) 0.4038(7) 0.3131(8) 0.034(4) Uani 1 1 d . U . . .
N93 N 0.6290(11) 0.7004(10) 0.6856(9) 0.038(5) Uani 1 1 d . U . . .
O44 O 0.9001(9) 0.7076(9) 0.6395(8) 0.043(5) Uani 1 1 d . U . . .
O40 O 0.8649(10) 0.8751(9) 0.4588(8) 0.045(5) Uani 1 1 d . U . . .
N98 N 0.7645(11) 0.7547(10) 0.3571(10) 0.036(5) Uani 1 1 d . U . . .
O49 O 0.6150(10) 0.6363(9) 0.6213(8) 0.046(5) Uani 1 1 d . U . . .
C020 C 0.5651(11) 0.6413(11) 0.3511(11) 0.024(5) Uani 1 1 d . U . . .
N90 N 0.5880(13) 0.8779(12) 0.4945(10) 0.049(6) Uani 1 1 d . U . . .
C025 C 0.7870(11) 0.6355(10) 0.4230(10) 0.022(5) Uani 1 1 d . U . . .
C026 C 0.8117(11) 0.5676(11) 0.4936(10) 0.024(5) Uani 1 1 d . U . . .
H02A H 0.7771 0.5504 0.4798 0.029 Uiso 1 1 calc R U . . .
H02B H 0.8431 0.5416 0.4904 0.029 Uiso 1 1 calc R U . . .
O45 O 0.8004(9) 0.7773(9) 0.7228(8) 0.038(5) Uani 1 1 d . U . . .
C02A C 0.7586(15) 0.9279(13) 0.4196(13) 0.046(6) Uani 1 1 d . U . . .
H02C H 0.7898 0.9489 0.4354 0.055 Uiso 1 1 calc R U . . .
H02D H 0.7470 0.9462 0.3869 0.055 Uiso 1 1 calc R U . . .
N89 N 0.6382(11) 0.8700(10) 0.4198(9) 0.035(5) Uani 1 1 d . U . . .
C02D C 0.8494(12) 0.5855(13) 0.5867(10) 0.033(5) Uani 1 1 d . U . . .
H02E H 0.8761 0.5547 0.5849 0.039 Uiso 1 1 calc R U . . .
O20 O 0.5285(10) 0.3974(10) 0.3420(11) 0.064(6) Uani 1 1 d . U . . .
N2 N 0.5851(9) 0.6646(10) 0.4427(9) 0.031(5) Uani 1 1 d . U . . .
C02H C 0.7865(12) 0.6987(11) 0.3483(10) 0.027(5) Uani 1 1 d . U . . .
H02F H 0.7543 0.6759 0.3375 0.032 Uiso 1 1 calc R U . . .
H02G H 0.8138 0.6996 0.3188 0.032 Uiso 1 1 calc R U . . .
C02I C 0.9248(12) 0.6492(13) 0.5436(11) 0.033(5) Uani 1 1 d . U . . .
H02H H 0.9508 0.6757 0.5593 0.039 Uiso 1 1 calc R U . . .
H02I H 0.9474 0.6168 0.5362 0.039 Uiso 1 1 calc R U . . .
N94 N 0.7595(10) 0.5804(10) 0.6260(9) 0.033(5) Uani 1 1 d . U . . .
O48 O 0.5447(10) 0.7519(10) 0.5687(9) 0.055(6) Uani 1 1 d . U . . .
N91 N 0.5721(12) 0.8392(12) 0.5824(10) 0.045(5) Uani 1 1 d . U . . .
C02Q C 0.6578(15) 0.9450(12) 0.5890(11) 0.046(6) Uani 1 1 d D U . . .
H02J H 0.6920 0.9639 0.6016 0.055 Uiso 1 1 calc R U . . .
H02K H 0.6255 0.9701 0.5912 0.055 Uiso 1 1 calc R U . . .
C02R C 0.6651(13) 0.7117(12) 0.7287(10) 0.033(4) Uani 1 1 d . U . . .
H02R H 0.6435 0.7112 0.7625 0.040 Uiso 1 1 calc R U . . .
N83 N 0.8808(10) 0.6352(10) 0.5837(9) 0.031(5) Uani 1 1 d . U . . .
N84 N 0.9053(10) 0.6698(10) 0.4948(9) 0.031(5) Uani 1 1 d . U . . .
N92 N 0.5807(10) 0.7811(11) 0.6492(9) 0.035(5) Uani 1 1 d . U . . .
C033 C 0.6840(13) 0.8806(13) 0.6600(11) 0.034(5) Uani 1 1 d . U . . .
C034 C 0.8824(11) 0.6369(11) 0.4505(10) 0.025(4) Uani 1 1 d . U . . .
H034 H 0.9100 0.6083 0.4409 0.030 Uiso 1 1 calc R U . . .
C03A C 0.5194(12) 0.6774(12) 0.3523(12) 0.038(7) Uani 1 1 d . U . . .
H03A H 0.4976 0.6851 0.3220 0.046 Uiso 1 1 calc R U . . .
N88 N 0.7057(11) 0.8230(10) 0.3598(9) 0.036(5) Uani 1 1 d D U . . .
C03D C 0.8318(16) 0.8555(12) 0.4239(12) 0.042(6) Uani 1 1 d . U . . .
O42 O 0.9278(8) 0.7574(9) 0.5113(8) 0.042(5) Uani 1 1 d . U . . .
N97 N 0.8144(10) 0.6740(9) 0.3938(8) 0.029(4) Uani 1 1 d . U . . .
C03M C 0.7105(14) 0.7670(12) 0.3572(10) 0.029(5) Uani 1 1 d . U . . .
O26 O 0.5538(9) 0.6172(10) 0.2617(8) 0.048(6) Uani 1 1 d . U . . .
N76 N 0.7119(12) 0.9281(10) 0.4550(10) 0.040(5) Uani 1 1 d . U . . .
N80 N 0.7031(10) 0.7571(10) 0.7264(8) 0.031(4) Uani 1 1 d . U . . .
C03R C 0.8201(13) 0.6609(13) 0.7149(11) 0.038(6) Uani 1 1 d . U . . .
H03B H 0.8191 0.6294 0.7383 0.046 Uiso 1 1 calc R U . . .
H03C H 0.8511 0.6844 0.7271 0.046 Uiso 1 1 calc R U . . .
C03T C 0.5897(14) 0.8729(15) 0.6273(12) 0.043(5) Uani 1 1 d . U . . .
H03T H 0.5593 0.8989 0.6367 0.052 Uiso 1 1 calc R U . . .
N87 N 0.7810(13) 0.8738(11) 0.4056(10) 0.046(5) Uani 1 1 d . U . . .
C03V C 0.8948(14) 0.7780(12) 0.4014(12) 0.038(5) Uani 1 1 d . U . . .
H03D H 0.9111 0.7706 0.3664 0.046 Uiso 1 1 calc R U . . .
H03E H 0.9219 0.8015 0.4200 0.046 Uiso 1 1 calc R U . . .
N85 N 0.8928(10) 0.7284(10) 0.4295(9) 0.033(5) Uani 1 1 d . U . . .
O47 O 0.5669(10) 0.8067(10) 0.4363(9) 0.051(6) Uani 1 1 d . U . . .
C03Z C 0.5630(13) 0.8076(14) 0.0828(12) 0.038(6) Uani 1 1 d . U . . .
N042 N 0.6877(11) 0.6340(11) 0.6779(9) 0.040(5) Uani 1 1 d . U . . .
C047 C 0.6242(12) 0.6661(13) 0.4885(11) 0.033(6) Uani 1 1 d . U . . .
H04A H 0.6470 0.6331 0.4886 0.039 Uiso 1 1 calc R U . . .
H04B H 0.6012 0.6665 0.5210 0.039 Uiso 1 1 calc R U . . .
C048 C 0.8015(14) 0.8034(12) 0.3537(12) 0.038(5) Uani 1 1 d . U . . .
H048 H 0.8214 0.8033 0.3190 0.045 Uiso 1 1 calc R U . . .
C04D C 0.8193(12) 0.8288(14) 0.5719(12) 0.041(7) Uani 1 1 d . U . . .
H04C H 0.8444 0.8235 0.5412 0.050 Uiso 1 1 calc R U . . .
H04D H 0.7952 0.8602 0.5649 0.050 Uiso 1 1 calc R U . . .
C04K C 0.5742(13) 0.7288(13) 0.6761(11) 0.037(5) Uani 1 1 d . U . . .
H04E H 0.5494 0.7058 0.6545 0.044 Uiso 1 1 calc R U . . .
H04F H 0.5550 0.7346 0.7102 0.044 Uiso 1 1 calc R U . . .
O8 O 0.8423(7) 0.5095(10) 0.3862(7) 0.043(5) Uani 1 1 d . U . . .
C04Y C 0.8737(12) 0.6657(13) 0.6306(10) 0.029(5) Uani 1 1 d . U . . .
N3 N 0.8842(14) 0.8607(13) 0.1437(12) 0.056(7) Uani 1 1 d . U . . .
C051 C 0.7451(17) 0.7684(17) 0.5321(13) 0.064(11) Uani 1 1 d . U . . .
H05A H 0.7703 0.7629 0.5015 0.077 Uiso 1 1 calc R U . . .
H05B H 0.7222 0.8006 0.5249 0.077 Uiso 1 1 calc R U . . .
C05H C 0.7029(11) 0.7184(13) 0.5359(10) 0.032(6) Uani 1 1 d . U . . .
H05C H 0.7257 0.6855 0.5392 0.039 Uiso 1 1 calc R U . . .
H05D H 0.6798 0.7219 0.5681 0.039 Uiso 1 1 calc R U . . .
O50 O 0.7044(9) 0.5658(9) 0.5498(8) 0.040(5) Uani 1 1 d . U . . .
C05L C 0.6828(13) 0.8112(12) 0.7335(10) 0.031(5) Uani 1 1 d . U . . .
H05G H 0.7148 0.8330 0.7465 0.037 Uiso 1 1 calc R U . . .
H05H H 0.6537 0.8107 0.7615 0.037 Uiso 1 1 calc R U . . .
C05N C 0.7811(15) 0.7791(16) 0.5788(13) 0.053(9) Uani 1 1 d . U . . .
H05E H 0.8054 0.7477 0.5856 0.063 Uiso 1 1 calc R U . . .
H05F H 0.7564 0.7843 0.6098 0.063 Uiso 1 1 calc R U . . .
C05R C 0.5480(15) 0.8629(16) 0.5342(12) 0.052(7) Uani 1 1 d . U . . .
H05I H 0.5210 0.8371 0.5187 0.062 Uiso 1 1 calc R U . . .
H05J H 0.5260 0.8949 0.5443 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5405(12) 0.6957(13) 0.4422(12) 0.038(7) Uani 1 1 d . U . . .
H1 H 0.5311 0.7149 0.4731 0.046 Uiso 1 1 calc R U . . .
C05U C 0.6218(14) 0.9253(13) 0.4946(11) 0.041(5) Uani 1 1 d . U . . .
H05U H 0.5968 0.9574 0.4961 0.049 Uiso 1 1 calc R U . . .
C060 C 0.7494(13) 0.5747(11) 0.5738(10) 0.029(5) Uani 1 1 d . U . . .
O2 O 0.9934(11) 0.8875(9) 0.3709(7) 0.054(5) Uani 1 1 d . U . . .
C06C C 0.6535(14) 0.9230(13) 0.4404(12) 0.045(5) Uani 1 1 d . U . . .
H06C H 0.6412 0.9522 0.4163 0.053 Uiso 1 1 calc R U . . .
C06H C 0.5924(14) 0.8437(14) 0.4466(12) 0.039(6) Uani 1 1 d . U . . .
C06K C 0.7210(15) 0.9341(12) 0.5113(12) 0.040(6) Uani 1 1 d . U . . .
C06T C 0.5660(12) 0.7873(14) 0.5974(11) 0.035(5) Uani 1 1 d . U . . .
N86 N 0.8422(12) 0.8083(10) 0.3936(10) 0.042(5) Uani 1 1 d . U . . .
C07E C 0.7603(15) 0.8495(13) 0.3548(12) 0.041(5) Uani 1 1 d . U . . .
H07E H 0.7632 0.8738 0.3237 0.050 Uiso 1 1 calc R U . . .
C08G C 0.6638(12) 0.7127(12) 0.4896(10) 0.030(6) Uani 1 1 d . U . . .
H08A H 0.6406 0.7455 0.4874 0.036 Uiso 1 1 calc R U . . .
H08B H 0.6874 0.7112 0.4576 0.036 Uiso 1 1 calc R U . . .
O12 O 0.7468(7) 0.5568(7) 0.3238(6) 0.025(3) Uani 1 1 d . U . . .
O16 O 0.6827(7) 0.4921(7) 0.2456(6) 0.026(4) Uani 1 1 d . U . . .
C8 C 0.5980(13) 0.8293(13) 0.6732(11) 0.037(5) Uani 1 1 d . U . . .
H8 H 0.5732 0.8377 0.7040 0.045 Uiso 1 1 calc R U . . .
S1 S 0.9297(3) 0.5853(4) 0.2880(4) 0.043(2) Uani 1 1 d . U . . .
O11 O 0.8692(8) 0.5963(9) 0.3031(9) 0.046(5) Uani 1 1 d . U . . .
O10 O 0.9353(8) 0.5272(10) 0.3028(9) 0.049(5) Uani 1 1 d . U . . .
O24 O 0.9402(12) 0.5924(13) 0.2321(10) 0.075(7) Uani 1 1 d . U . . .
C6 C 0.9092(12) 0.7220(12) 0.4819(11) 0.031(6) Uani 1 1 d . U . . .
O23 O 0.9685(10) 0.6196(11) 0.3168(11) 0.070(7) Uani 1 1 d . U . . .
U1 U 0.99119(6) 0.96223(6) 0.37845(5) 0.0475(4) Uani 1 1 d . U . . .
Cl1 Cl 0.4901(3) 0.5379(4) 0.1232(3) 0.0462(18) Uani 1 1 d . . . . .
N1 N 0.8943(11) 0.8879(12) 0.6153(11) 0.046(6) Uani 1 1 d . U . . .
C39 C 0.9626(13) 0.9411(15) 0.5673(11) 0.052(8) Uani 1 1 d D U . . .
C41 C 0.9208(13) 0.9002(15) 0.5654(13) 0.046(7) Uani 1 1 d . U . . .
H41 H 0.9110 0.8824 0.5339 0.056 Uiso 1 1 calc R U . . .
C50 C 0.9761(12) 0.9670(14) 0.6157(11) 0.044(7) Uani 1 1 d . U . . .
H50 H 1.0064 0.9919 0.6159 0.052 Uiso 1 1 calc R U . . .
O6 O 1.0638(10) 0.9753(11) 0.3108(10) 0.071(7) Uani 1 1 d . U . . .
H6A H 1.0517 0.9945 0.2766 0.107 Uiso 1 1 d R U . . .
H6B H 1.0964 1.0004 0.3208 0.107 Uiso 1 1 d R U . . .
O7 O 1.0833(9) 0.9612(10) 0.4245(9) 0.054(5) Uani 1 1 d . U . . .
H7A H 1.0824 0.9547 0.4647 0.081 Uiso 1 1 d R U . . .
H7B H 1.1096 0.9302 0.4145 0.081 Uiso 1 1 d R U . . .
O4 O 0.8853(10) 0.9636(12) 0.3977(9) 0.066(6) Uani 1 1 d . U . . .
H4A H 0.8773 0.9417 0.4235 0.099 Uiso 1 1 d R U . . .
H4B H 0.8667 0.9505 0.3707 0.099 Uiso 1 1 d R U . . .
O5 O 0.9399(9) 0.9647(12) 0.2959(8) 0.057(5) Uani 1 1 d . U . . .
O31 O 0.7362(8) 0.6187(8) -0.0847(8) 0.034(4) Uani 1 1 d . U . . .
N12 N 0.7840(11) 0.5701(10) 0.0508(9) 0.035(5) Uani 1 1 d . U . . .
C13 C 0.7283(14) 0.5727(11) 0.0649(11) 0.032(5) Uani 1 1 d . U . . .
N4 N 0.8186(10) 0.6039(10) -0.0345(8) 0.029(5) Uani 1 1 d . U . . .
O32 O 0.6858(9) 0.5678(10) 0.0372(8) 0.046(6) Uani 1 1 d . U . . .
C45 C 0.8016(13) 0.6966(12) -0.1449(10) 0.029(5) Uani 1 1 d . U . . .
H45A H 0.7680 0.6786 -0.1598 0.035 Uiso 1 1 calc R U . . .
H45B H 0.8321 0.6951 -0.1715 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7853(12) 0.6324(11) -0.0752(10) 0.025(5) Uani 1 1 d . U . . .
N9 N 0.8197(10) 0.6677(10) -0.0994(8) 0.028(4) Uani 1 1 d . U . . .
C17 C 0.8273(14) 0.5708(12) 0.0919(10) 0.036(5) Uani 1 1 d . U . . .
H17 H 0.8483 0.5364 0.0946 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7978(13) 0.5581(12) -0.0042(10) 0.032(5) Uani 1 1 d . U . . .
H3A H 0.7635 0.5439 -0.0216 0.038 Uiso 1 1 calc R U . . .
H3B H 0.8270 0.5298 -0.0049 0.038 Uiso 1 1 calc R U . . .
O30 O 0.6885(9) 0.7474(9) -0.1460(8) 0.039(5) Uani 1 1 d . U . . .
N30 N 0.7345(11) 0.8276(11) -0.1337(10) 0.044(6) Uani 1 1 d . U . . .
N20 N 0.7871(11) 0.7536(11) -0.1352(9) 0.037(5) Uani 1 1 d . U . . .
C62 C 0.7319(13) 0.7732(13) -0.1393(10) 0.030(5) Uani 1 1 d . U . . .
O3 O 0.9692(10) 0.9466(11) 0.4736(9) 0.065(6) Uani 1 1 d . U . . .
N24 N 0.6648(11) 0.8815(10) -0.0798(9) 0.036(5) Uani 1 1 d . U . . .
N25 N 0.8981(11) 0.7129(10) -0.0533(10) 0.037(5) Uani 1 1 d . U . . .
N26 N 0.6601(12) 0.6403(11) 0.1667(10) 0.044(5) Uani 1 1 d . U . . .
N5 N 0.9018(11) 0.6474(11) 0.0086(9) 0.041(5) Uani 1 1 d D U . . .
C32 C 0.8589(16) 0.6497(14) 0.1388(12) 0.041(6) Uani 1 1 d . U . . .
C66 C 0.6755(16) 0.5849(14) 0.1524(13) 0.054(6) Uani 1 1 d . U . . .
H66A H 0.6429 0.5684 0.1341 0.064 Uiso 1 1 calc R U . . .
H66B H 0.6821 0.5645 0.1851 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6842(13) 0.8616(13) -0.1331(11) 0.039(6) Uani 1 1 d . U . . .
H31A H 0.6525 0.8415 -0.1492 0.047 Uiso 1 1 calc R U . . .
H31B H 0.6917 0.8928 -0.1557 0.047 Uiso 1 1 calc R U . . .
N23 N 0.8064(12) 0.6330(11) 0.1640(9) 0.041(5) Uani 1 1 d . U . . .
C2 C 0.9155(15) 0.6210(14) 0.0592(11) 0.050(6) Uani 1 1 d D U . . .
H2A H 0.9446 0.6422 0.0779 0.060 Uiso 1 1 calc R U . . .
H2B H 0.9317 0.5854 0.0520 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8798(13) 0.6676(12) -0.0803(11) 0.032(5) Uani 1 1 d . U . . .
H11 H 0.9061 0.6599 -0.1102 0.038 Uiso 1 1 calc R U . . .
N21 N 0.8630(12) 0.6149(11) 0.0946(10) 0.044(5) Uani 1 1 d . U . . .
N7 N 0.7283(12) 0.5794(11) 0.1172(10) 0.044(5) Uani 1 1 d . U . . .
O33 O 0.7840(10) 0.7685(9) 0.2264(8) 0.040(5) Uani 1 1 d . U . . .
N40 N 0.7407(13) 0.6858(11) 0.2140(9) 0.044(5) Uani 1 1 d . U . . .
C37 C 0.6883(11) 0.9329(13) -0.0575(12) 0.043(5) Uani 1 1 d D U . . .
H37 H 0.6837 0.9629 -0.0830 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7984(13) 0.9284(13) -0.0695(12) 0.041(6) Uani 1 1 d . U . . .
H38A H 0.7917 0.9491 -0.1020 0.049 Uiso 1 1 calc R U . . .
H38B H 0.8312 0.9444 -0.0512 0.049 Uiso 1 1 calc R U . . .
N70 N 0.6833(11) 0.7604(10) 0.2214(9) 0.039(5) Uani 1 1 d D U . . .
N69 N 0.6078(11) 0.8994(11) -0.0119(9) 0.036(5) Uani 1 1 d . U . . .
N44 N 0.7462(10) 0.9327(11) -0.0344(10) 0.045(6) Uani 1 1 d D U . . .
C43 C 0.6814(15) 0.6654(13) 0.2154(12) 0.044(5) Uani 1 1 d . U . . .
H43 H 0.6754 0.6415 0.2463 0.053 Uiso 1 1 calc R U . . .
N47 N 0.6044(12) 0.7142(11) 0.1747(10) 0.043(5) Uani 1 1 d . U . . .
N22 N 0.8668(11) 0.7969(11) -0.0872(10) 0.036(5) Uani 1 1 d . U . . .
N67 N 0.8119(11) 0.8735(11) -0.0835(10) 0.039(5) Uani 1 1 d . U . . .
O29 O 0.5808(10) 0.8308(10) -0.0694(9) 0.054(6) Uani 1 1 d . U . . .
C42 C 0.7941(16) 0.6536(15) 0.2151(12) 0.052(7) Uani 1 1 d . U . . .
H42A H 0.8259 0.6762 0.2272 0.062 Uiso 1 1 calc R U . . .
H42B H 0.7897 0.6238 0.2402 0.062 Uiso 1 1 calc R U . . .
O27 O 0.5856(10) 0.6494(11) 0.1069(9) 0.063(7) Uani 1 1 d . U . . .
O36 O 0.8871(9) 0.8637(10) -0.0256(9) 0.052(6) Uani 1 1 d . U . . .
C36 C 0.6156(17) 0.6637(15) 0.1451(14) 0.049(7) Uani 1 1 d . U . . .
O38 O 0.8876(11) 0.6873(10) 0.1500(9) 0.050(5) Uani 1 1 d . U . . .
C27 C 0.6166(14) 0.8695(14) -0.0568(12) 0.040(6) Uani 1 1 d . U . . .
C10 C 0.8815(13) 0.6224(13) -0.0409(11) 0.033(5) Uani 1 1 d . U . . .
H10 H 0.9068 0.5927 -0.0526 0.040 Uiso 1 1 calc R U . . .
C52 C 0.6452(13) 0.7165(12) 0.2202(12) 0.041(5) Uani 1 1 d D U . . .
H52 H 0.6234 0.7153 0.2539 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8268(14) 0.7961(12) -0.1365(11) 0.037(5) Uani 1 1 d . U . . .
H29 H 0.8492 0.7957 -0.1698 0.044 Uiso 1 1 calc R U . . .
C57 C 0.7136(13) 0.6612(13) 0.7266(11) 0.036(5) Uani 1 1 d . U . . .
H57 H 0.7134 0.6382 0.7587 0.044 Uiso 1 1 calc R U . . .
C58 C 0.8549(14) 0.8392(16) 0.6197(14) 0.053(8) Uani 1 1 d . U . . .
H58A H 0.8784 0.8073 0.6268 0.064 Uiso 1 1 calc R U . . .
H58B H 0.8295 0.8443 0.6502 0.064 Uiso 1 1 calc R U . . .
C56 C 0.8194(13) 0.5865(13) 0.6411(11) 0.035(5) Uani 1 1 d . U . . .
H56 H 0.8331 0.5583 0.6657 0.042 Uiso 1 1 calc R U . . .
C59 C 0.9060(16) 0.9149(17) 0.6599(14) 0.057(9) Uani 1 1 d . U . . .
H59 H 0.8861 0.9052 0.6909 0.069 Uiso 1 1 calc R U . . .
N51 N 0.6905(10) 0.9374(10) 0.0373(9) 0.032(5) Uani 1 1 d . U . . .
O35 O 0.7898(9) 0.9414(8) 0.0463(8) 0.043(5) Uani 1 1 d . U . . .
N75 N 0.6537(10) 0.8452(10) 0.1831(9) 0.034(4) Uani 1 1 d . U . . .
O37 O 0.9350(9) 0.7353(9) 0.0333(9) 0.048(6) Uani 1 1 d . U . . .
C74 C 0.6744(13) 0.9540(13) 0.0903(10) 0.036(5) Uani 1 1 d . U . . .
H74A H 0.7077 0.9704 0.1077 0.043 Uiso 1 1 calc R U . . .
H74B H 0.6444 0.9814 0.0879 0.043 Uiso 1 1 calc R U . . .
C48 C 0.7422(15) 0.7416(14) 0.2205(11) 0.040(6) Uani 1 1 d . U . . .
C54 C 0.7464(14) 0.9365(12) 0.0202(12) 0.037(6) Uani 1 1 d . U . . .
C60 C 0.6728(15) 0.8155(12) 0.2314(11) 0.041(6) Uani 1 1 d . U . . .
H60A H 0.7078 0.8321 0.2450 0.049 Uiso 1 1 calc R U . . .
H60B H 0.6433 0.8186 0.2589 0.049 Uiso 1 1 calc R U . . .
O34 O 0.7348(9) 0.8970(10) 0.1745(9) 0.050(6) Uani 1 1 d . U . . .
C5 C 0.8578(14) 0.8472(13) -0.0625(13) 0.040(6) Uani 1 1 d . U . . .
C68 C 0.6494(13) 0.9417(14) -0.0066(11) 0.039(5) Uani 1 1 d . U . . .
H68 H 0.6309 0.9775 -0.0072 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7934(14) 0.8474(14) -0.1310(12) 0.041(5) Uani 1 1 d . U . . .
H15 H 0.8012 0.8710 -0.1618 0.049 Uiso 1 1 calc R U . . .
C49 C 0.9139(13) 0.7633(13) -0.0799(12) 0.037(5) Uani 1 1 d . U . . .
H49A H 0.9428 0.7820 -0.0587 0.044 Uiso 1 1 calc R U . . .
H49B H 0.9310 0.7550 -0.1145 0.044 Uiso 1 1 calc R U . . .
C55 C 0.5591(15) 0.7489(14) 0.1610(13) 0.049(6) Uani 1 1 d . U . . .
H55A H 0.5368 0.7569 0.1929 0.059 Uiso 1 1 calc R U . . .
H55B H 0.5338 0.7302 0.1360 0.059 Uiso 1 1 calc R U . . .
C72 C 0.5584(13) 0.8887(15) 0.0249(12) 0.043(6) Uani 1 1 d . U . . .
H72A H 0.5400 0.9227 0.0345 0.052 Uiso 1 1 calc R U . . .
H72B H 0.5299 0.8662 0.0069 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7839(15) 0.5806(13) 0.1414(11) 0.042(5) Uani 1 1 d . U . . .
H16 H 0.7877 0.5513 0.1678 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9137(12) 0.7005(14) -0.0016(12) 0.036(6) Uani 1 1 d . U . . .
C77 C 0.9471(14) 0.9577(16) 0.6632(13) 0.054(8) Uani 1 1 d . U . . .
H77 H 0.9538 0.9775 0.6943 0.065 Uiso 1 1 calc R U . . .
C79 C 0.5082(13) 0.7012(12) 0.4006(11) 0.043(8) Uani 1 1 d . U . . .
H79 H 0.4752 0.7226 0.4036 0.051 Uiso 1 1 calc R U . . .
N34 N 0.6539(10) 0.9100(11) 0.1225(9) 0.035(5) Uani 1 1 d . U . . .
N46 N 0.5774(11) 0.7990(11) 0.1372(10) 0.039(5) Uani 1 1 d . U . . .
C35 C 0.5945(13) 0.8444(13) 0.1653(12) 0.035(5) Uani 1 1 d . U . . .
H35 H 0.5677 0.8530 0.1945 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5956(12) 0.8907(13) 0.1212(12) 0.032(5) Uani 1 1 d . U . . .
H12 H 0.5680 0.9197 0.1296 0.039 Uiso 1 1 calc R U . . .
N19 N 0.5789(10) 0.8612(11) 0.0733(10) 0.035(5) Uani 1 1 d . U . . .
O28 O 0.5404(10) 0.7764(11) 0.0542(9) 0.059(6) Uani 1 1 d . U . . .
O25 O 1.0420(12) 0.9787(16) 0.5206(10) 0.116(14) Uani 1 1 d . U . . .
C7 C 0.9982(15) 0.9549(18) 0.5183(11) 0.073(11) Uani 1 1 d D U . . .
C9 C 0.6868(12) 0.8870(12) 0.1639(10) 0.028(5) Uani 1 1 d . U . . .
C19 C 0.9054(16) 0.9290(16) 0.2771(13) 0.054(8) Uani 1 1 d . U . . .
C24 C 0.9378(15) 0.9479(15) 0.1807(12) 0.052(8) Uani 1 1 d . U . . .
H24 H 0.9544 0.9797 0.1937 0.063 Uiso 1 1 calc R U . . .
O21 O 0.5495(11) 0.3985(12) 0.2469(11) 0.072(7) Uani 1 1 d . U . . .
C22 C 0.9094(16) 0.8906(16) 0.1144(15) 0.055(9) Uani 1 1 d . U . . .
H22 H 0.9065 0.8842 0.0778 0.066 Uiso 1 1 calc R U . . .
O39 O 0.8649(14) 0.9036(16) 0.3042(9) 0.123(15) Uani 1 1 d . U . . .
C21 C 0.9061(17) 0.9141(16) 0.2165(13) 0.056(9) Uani 1 1 d . U . . .
C20 C 0.8801(18) 0.8724(17) 0.1965(15) 0.067(11) Uani 1 1 d . U . . .
H20 H 0.8582 0.8501 0.2186 0.080 Uiso 1 1 calc R U . . .
C25 C 0.9441(15) 0.9358(14) 0.1315(12) 0.047(7) Uani 1 1 d . U . . .
H25 H 0.9689 0.9545 0.1087 0.057 Uiso 1 1 calc R U . . .
N6 N 0.5808(11) 0.6827(10) -0.0697(10) 0.036(5) Uani 1 1 d . U . . .
C40 C 0.6601(15) 0.7216(14) -0.0149(12) 0.052(8) Uani 1 1 d D U . . .
H40A H 0.6840 0.7184 -0.0467 0.063 Uiso 1 1 calc R U . . .
H40B H 0.6423 0.7573 -0.0159 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7396(18) 0.7733(17) 0.0390(14) 0.066(11) Uani 1 1 d . U . . .
H33A H 0.7577 0.7821 0.0050 0.079 Uiso 1 1 calc R U . . .
H33B H 0.7161 0.8041 0.0496 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6977(16) 0.7198(16) 0.0311(13) 0.064(11) Uani 1 1 d D U . . .
H34A H 0.7221 0.6878 0.0283 0.077 Uiso 1 1 calc R U . . .
H34B H 0.6741 0.7157 0.0630 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6124(15) 0.6796(14) -0.0187(13) 0.048(7) Uani 1 1 d . U . . .
H44A H 0.6291 0.6436 -0.0150 0.058 Uiso 1 1 calc R U . . .
H44B H 0.5854 0.6849 0.0107 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7837(16) 0.7641(16) 0.0788(12) 0.054(8) Uani 1 1 d . U . . .
H30A H 0.8120 0.7381 0.0658 0.065 Uiso 1 1 calc R U . . .
H30B H 0.7668 0.7501 0.1115 0.065 Uiso 1 1 calc R U . . .
C26 C 0.8135(18) 0.8217(18) 0.0893(16) 0.080(13) Uani 1 1 d D U . . .
H26A H 0.8280 0.8368 0.0561 0.096 Uiso 1 1 calc R U . . .
H26B H 0.7858 0.8469 0.1046 0.096 Uiso 1 1 calc R U . . .
C51 C 0.5950(13) 0.6475(12) -0.1081(11) 0.034(6) Uani 1 1 d . U . . .
H51 H 0.6222 0.6206 -0.1009 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5405(13) 0.7185(13) -0.0741(14) 0.042(7) Uani 1 1 d . U . . .
H47 H 0.5296 0.7390 -0.0445 0.051 Uiso 1 1 calc R U . . .
C63 C 0.5695(11) 0.6503(11) -0.1596(10) 0.023(5) Uani 1 1 d . U . . .
C61 C 0.5240(13) 0.6900(12) -0.1659(12) 0.039(7) Uani 1 1 d . U . . .
H61 H 0.5025 0.6910 -0.1974 0.046 Uiso 1 1 calc R U . . .
C53 C 0.5124(16) 0.7268(15) -0.1248(13) 0.059(9) Uani 1 1 d . U . . .
H53 H 0.4873 0.7558 -0.1300 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6528(13) 0.8524(14) 0.3642(12) 0.047(6) Uani 1 1 d D U . . .
H4C H 0.6216 0.8298 0.3508 0.056 Uiso 1 1 calc R U . . .
H4D H 0.6550 0.8843 0.3415 0.056 Uiso 1 1 calc R U . . .
O1 O 0.9940(13) 1.0373(11) 0.3893(11) 0.096(7) Uani 1 1 d . U . . .
C18 C 0.8586(17) 0.8126(16) 0.1249(16) 0.071(9) Uani 1 1 d D U . . .
H18A H 0.8879 0.7908 0.1072 0.085 Uiso 1 1 calc R U . . .
H18B H 0.8441 0.7920 0.1552 0.085 Uiso 1 1 calc R U . . .
O22 O 0.5584(10) 0.6121(10) -0.2436(8) 0.052(6) Uani 1 1 d . U . . .
C46 C 0.5833(11) 0.6103(11) -0.2010(11) 0.024(5) Uani 1 1 d . U . . .
O14 O 0.6230(10) 0.5778(9) -0.1899(9) 0.049(6) Uani 1 1 d . U . . .
C23 C 0.7118(13) 0.5783(13) 0.6657(11) 0.037(5) Uani 1 1 d . U . . .
H23A H 0.7260 0.5621 0.6986 0.045 Uiso 1 1 calc R U . . .
H23B H 0.6811 0.5554 0.6520 0.045 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
U2 U3 3.7651(13) . ?
U2 O9 1.776(15) . ?
U2 O13 2.359(17) . ?
U2 O8 1.774(18) . ?
U2 O12 2.331(17) . ?
U2 O11 2.39(2) . ?
U2 O10 2.465(19) . ?
U2 O14 2.33(2) 2_665 ?
U3 O15 1.751(17) . ?
U3 O18 2.509(18) . ?
U3 O13 2.341(17) . ?
U3 O17 2.334(19) . ?
U3 O19 2.433(18) . ?
U3 O12 2.356(17) . ?
U3 O16 1.774(15) . ?
S2 O18 1.47(2) . ?
S2 O19 1.53(2) . ?
S2 O20 1.43(2) . ?
S2 O21 1.47(3) . ?
N81 C00S 1.36(4) . ?
N81 C03R 1.45(4) . ?
N81 C57 1.40(4) . ?
N79 C033 1.36(4) . ?
N79 C05L 1.48(3) . ?
N79 C8 1.44(4) . ?
N96 C025 1.39(3) . ?
N96 C026 1.44(3) . ?
N96 C034 1.47(3) . ?
O46 C03M 1.21(4) . ?
C00S O45 1.19(3) . ?
C00S N80 1.40(4) . ?
O43 C033 1.20(3) . ?
O41 C06K 1.20(4) . ?
C013 N93 1.41(4) . ?
C013 O49 1.16(3) . ?
C013 N042 1.26(4) . ?
N77 C02Q 1.45(4) . ?
N77 C05U 1.42(4) . ?
N77 C06K 1.38(4) . ?
C018 O17 1.24(3) . ?
C018 C020 1.43(4) . ?
C018 O26 1.29(3) . ?
N78 C02Q 1.42(2) . ?
N78 C033 1.35(4) . ?
N78 C03T 1.49(4) . ?
C01B H01B 0.9300 . ?
C01B C020 1.44(4) . ?
C01B N2 1.32(3) . ?
N82 C03R 1.49(3) . ?
N82 C04Y 1.31(4) . ?
N82 C56 1.49(4) . ?
O51 C025 1.24(3) . ?
N95 C026 1.39(3) . ?
N95 C02D 1.46(3) . ?
N95 C060 1.41(4) . ?
C01N H01N 0.9800 . ?
C01N C034 1.47(4) . ?
C01N N97 1.43(3) . ?
C01N N85 1.51(3) . ?
N93 C02R 1.39(3) . ?
N93 C04K 1.47(4) . ?
O44 C04Y 1.22(3) . ?
O40 C03D 1.26(4) . ?
N98 C02H 1.48(4) . ?
N98 C03M 1.28(4) . ?
N98 C048 1.48(4) . ?
C020 C03A 1.38(4) . ?
N90 C05R 1.41(4) . ?
N90 C05U 1.41(4) . ?
N90 C06H 1.47(4) . ?
C025 N97 1.35(3) . ?
C026 H02A 0.9700 . ?
C026 H02B 0.9700 . ?
C02A H02C 0.9700 . ?
C02A H02D 0.9700 . ?
C02A N76 1.39(4) . ?
C02A N87 1.47(4) . ?
N89 C06C 1.45(4) . ?
N89 C06H 1.41(4) . ?
N89 C4 1.49(4) . ?
C02D H02E 0.9800 . ?
C02D N83 1.43(4) . ?
C02D C56 1.52(4) . ?
N2 C047 1.46(3) . ?
N2 C1 1.29(3) . ?
C02H H02F 0.9700 . ?
C02H H02G 0.9700 . ?
C02H N97 1.44(3) . ?
C02I H02H 0.9700 . ?
C02I H02I 0.9700 . ?
C02I N83 1.47(4) . ?
C02I N84 1.39(3) . ?
N94 C060 1.33(3) . ?
N94 C56 1.44(4) . ?
N94 C23 1.48(4) . ?
O48 C06T 1.23(4) . ?
N91 C03T 1.45(4) . ?
N91 C05R 1.45(4) . ?
N91 C06T 1.34(4) . ?
C02Q H02J 0.9700 . ?
C02Q H02K 0.9700 . ?
C02R H02R 0.9800 . ?
C02R N80 1.42(4) . ?
C02R C57 1.68(4) . ?
N83 C04Y 1.40(3) . ?
N84 C034 1.47(3) . ?
N84 C6 1.33(4) . ?
N92 C04K 1.46(4) . ?
N92 C06T 1.35(4) . ?
N92 C8 1.39(4) . ?
C034 H034 0.9800 . ?
C03A H03A 0.9300 . ?
C03A C79 1.37(4) . ?
N88 C03M 1.38(4) . ?
N88 C07E 1.43(4) . ?
N88 C4 1.42(2) . ?
C03D N87 1.34(4) . ?
C03D N86 1.41(4) . ?
O42 C6 1.22(3) . ?
N76 C06C 1.40(4) . ?
N76 C06K 1.43(4) . ?
N80 C05L 1.42(4) . ?
C03R H03B 0.9700 . ?
C03R H03C 0.9700 . ?
C03T H03T 0.9800 . ?
C03T C8 1.58(4) . ?
N87 C07E 1.48(4) . ?
C03V H03D 0.9700 . ?
C03V H03E 0.9700 . ?
C03V N85 1.41(4) . ?
C03V N86 1.44(4) . ?
N85 C6 1.37(4) . ?
O47 C06H 1.11(4) . ?
C03Z N46 1.41(4) . ?
C03Z N19 1.39(4) . ?
C03Z O28 1.17(4) . ?
N042 C57 1.51(4) . ?
N042 C23 1.51(4) . ?
C047 H04A 0.9700 . ?
C047 H04B 0.9700 . ?
C047 C08G 1.47(4) . ?
C048 H048 0.9800 . ?
C048 N86 1.37(4) . ?
C048 C07E 1.48(4) . ?
C04D H04C 0.9700 . ?
C04D H04D 0.9700 . ?
C04D C05N 1.52(5) . ?
C04D C58 1.47(4) . ?
C04K H04E 0.9700 . ?
C04K H04F 0.9700 . ?
N3 C22 1.19(4) . ?
N3 C20 1.35(4) . ?
N3 C18 1.40(5) . ?
C051 H05A 0.9700 . ?
C051 H05B 0.9700 . ?
C051 C05H 1.57(4) . ?
C051 C05N 1.46(4) . ?
C05H H05C 0.9700 . ?
C05H H05D 0.9700 . ?
C05H C08G 1.47(3) . ?
O50 C060 1.22(3) . ?
C05L H05G 0.9700 . ?
C05L H05H 0.9700 . ?
C05N H05E 0.9700 . ?
C05N H05F 0.9700 . ?
C05R H05I 0.9700 . ?
C05R H05J 0.9700 . ?
C1 H1 0.9300 . ?
C1 C79 1.28(4) . ?
C05U H05U 0.9800 . ?
C05U C06C 1.54(4) . ?
O2 U1 1.85(2) . ?
C06C H06C 0.9800 . ?
C07E H07E 0.9800 . ?
C08G H08A 0.9700 . ?
C08G H08B 0.9700 . ?
C8 H8 0.9800 . ?
S1 O11 1.47(2) . ?
S1 O10 1.48(3) . ?
S1 O24 1.43(3) . ?
S1 O23 1.42(3) . ?
U1 O6 2.40(2) . ?
U1 O7 2.42(2) . ?
U1 O4 2.50(2) . ?
U1 O5 2.38(2) . ?
U1 O3 2.46(2) . ?
U1 O1 1.87(3) . ?
N1 C41 1.42(4) . ?
N1 C58 1.51(4) . ?
N1 C59 1.32(4) . ?
C39 C41 1.40(4) . ?
C39 C50 1.40(4) . ?
C39 C7 1.51(2) . ?
C41 H41 0.9300 . ?
C50 H50 0.9300 . ?
C50 C77 1.38(4) . ?
O6 H6A 1.0153 . ?
O6 H6B 1.0067 . ?
O7 H7A 1.0184 . ?
O7 H7B 1.0070 . ?
O4 H4A 0.8607 . ?
O4 H4B 0.8608 . ?
O5 C19 1.28(4) . ?
O31 C28 1.21(3) . ?
N12 C13 1.34(4) . ?
N12 C17 1.43(4) . ?
N12 C3 1.44(3) . ?
C13 O32 1.21(3) . ?
C13 N7 1.32(4) . ?
N4 C28 1.45(3) . ?
N4 C3 1.44(3) . ?
N4 C10 1.53(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 N9 1.40(3) . ?
C45 N20 1.46(4) . ?
C28 N9 1.33(3) . ?
N9 C11 1.47(4) . ?
C17 H17 0.9800 . ?
C17 N21 1.37(4) . ?
C17 C16 1.61(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O30 C62 1.20(3) . ?
N30 C62 1.35(4) . ?
N30 C31 1.43(4) . ?
N30 C15 1.45(4) . ?
N20 C62 1.37(4) . ?
N20 C29 1.39(4) . ?
O3 C7 1.32(4) . ?
N24 C31 1.49(4) . ?
N24 C37 1.48(4) . ?
N24 C27 1.29(4) . ?
N25 C11 1.37(4) . ?
N25 C49 1.46(4) . ?
N25 C14 1.37(4) . ?
N26 C66 1.45(4) . ?
N26 C43 1.45(4) . ?
N26 C36 1.30(4) . ?
N5 C2 1.45(2) . ?
N5 C10 1.46(3) . ?
N5 C14 1.36(4) . ?
C32 N23 1.43(4) . ?
C32 N21 1.40(4) . ?
C32 O38 1.17(4) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N7 1.51(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
N23 C42 1.40(4) . ?
N23 C16 1.50(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N21 1.51(4) . ?
C11 H11 0.9800 . ?
C11 C10 1.49(4) . ?
N7 C16 1.42(4) . ?
O33 C48 1.18(4) . ?
N40 C43 1.46(4) . ?
N40 C42 1.47(4) . ?
N40 C48 1.38(4) . ?
C37 H37 0.9800 . ?
C37 N44 1.458(18) . ?
C37 C68 1.57(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 N44 1.49(4) . ?
C38 N67 1.43(4) . ?
N70 C52 1.39(2) . ?
N70 C48 1.44(4) . ?
N70 C60 1.40(4) . ?
N69 C27 1.36(4) . ?
N69 C68 1.42(4) . ?
N69 C72 1.49(4) . ?
N44 C54 1.36(4) . ?
C43 H43 0.9800 . ?
C43 C52 1.51(5) . ?
N47 C36 1.47(4) . ?
N47 C52 1.48(4) . ?
N47 C55 1.39(4) . ?
N22 C29 1.54(4) . ?
N22 C5 1.40(4) . ?
N22 C49 1.38(4) . ?
N67 C5 1.35(4) . ?
N67 C15 1.41(4) . ?
O29 C27 1.30(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
O27 C36 1.23(4) . ?
O36 C5 1.21(4) . ?
C10 H10 0.9800 . ?
C52 H52 0.9800 . ?
C29 H29 0.9800 . ?
C29 C15 1.49(4) . ?
C57 H57 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C56 H56 0.9800 . ?
C59 H59 0.9300 . ?
C59 C77 1.42(5) . ?
N51 C74 1.43(3) . ?
N51 C54 1.36(4) . ?
N51 C68 1.46(4) . ?
O35 C54 1.20(3) . ?
N75 C60 1.48(4) . ?
N75 C35 1.44(4) . ?
N75 C9 1.37(4) . ?
O37 C14 1.32(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 N34 1.43(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
O34 C9 1.17(3) . ?
C68 H68 0.9800 . ?
C15 H15 0.9800 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 N46 1.43(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 N19 1.46(4) . ?
C16 H16 0.9800 . ?
C77 H77 0.9300 . ?
C79 H79 0.9300 . ?
N34 C12 1.43(4) . ?
N34 C9 1.40(4) . ?
N46 C35 1.38(4) . ?
C35 H35 0.9800 . ?
C35 C12 1.58(4) . ?
C12 H12 0.9800 . ?
C12 N19 1.45(4) . ?
O25 C7 1.17(4) . ?
C19 O39 1.31(4) . ?
C19 C21 1.56(5) . ?
C24 H24 0.9300 . ?
C24 C21 1.42(4) . ?
C24 C25 1.27(4) . ?
C22 H22 0.9300 . ?
C22 C25 1.44(5) . ?
C21 C20 1.29(5) . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
N6 C44 1.47(4) . ?
N6 C51 1.33(4) . ?
N6 C47 1.29(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C34 1.44(2) . ?
C40 C44 1.52(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.64(5) . ?
C33 C30 1.44(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C26 1.60(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C18 1.39(3) . ?
C51 H51 0.9300 . ?
C51 C63 1.42(4) . ?
C47 H47 0.9300 . ?
C47 C53 1.44(4) . ?
C63 C61 1.44(4) . ?
C63 C46 1.46(4) . ?
C61 H61 0.9300 . ?
C61 C53 1.39(4) . ?
C53 H53 0.9300 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O22 C46 1.21(3) . ?
C46 O14 1.25(3) . ?
O14 U2 2.33(2) 2_664 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

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
O9 U2 U3 81.4(5) . . ?
O9 U2 O13 88.8(7) . . ?
O9 U2 O12 88.2(7) . . ?
O9 U2 S1 83.9(6) . . ?
O9 U2 O11 86.3(8) . . ?
O9 U2 O10 90.9(7) . . ?
O9 U2 O14 89.6(8) . 2_665 ?
O13 U2 U3 36.6(4) . . ?
O13 U2 S1 172.7(4) . . ?
O13 U2 O11 152.0(6) . . ?
O13 U2 O10 151.6(7) . . ?
O8 U2 U3 98.0(6) . . ?
O8 U2 O9 178.4(10) . . ?
O8 U2 O13 91.7(8) . . ?
O8 U2 O12 90.4(7) . . ?
O8 U2 S1 95.7(7) . . ?
O8 U2 O11 92.6(9) . . ?
O8 U2 O10 89.5(8) . . ?
O8 U2 O14 92.1(9) . 2_665 ?
O12 U2 U3 36.8(4) . . ?
O12 U2 O13 72.3(6) . . ?
O12 U2 S1 107.9(5) . . ?
O12 U2 O11 80.0(6) . . ?
O12 U2 O10 136.1(7) . . ?
S1 U2 U3 141.74(17) . . ?
O11 U2 U3 115.4(5) . . ?
O11 U2 S1 28.1(5) . . ?
O11 U2 O10 56.2(7) . . ?
O10 U2 U3 169.2(5) . . ?
O10 U2 S1 28.7(6) . . ?
O14 U2 U3 112.3(6) 2_665 . ?
O14 U2 O13 76.6(7) 2_665 . ?
O14 U2 O12 148.9(7) 2_665 . ?
O14 U2 S1 102.7(6) 2_665 . ?
O14 U2 O11 130.8(7) 2_665 . ?
O14 U2 O10 75.0(8) 2_665 . ?
S2 U3 U2 145.24(16) . . ?
O15 U3 U2 99.4(6) . . ?
O15 U3 S2 89.8(6) . . ?
O15 U3 O18 89.3(7) . . ?
O15 U3 O13 92.5(7) . . ?
O15 U3 O17 91.3(8) . . ?
O15 U3 O19 88.3(8) . . ?
O15 U3 O12 91.9(7) . . ?
O15 U3 O16 178.4(9) . . ?
O18 U3 U2 169.7(5) . . ?
O18 U3 S2 28.2(5) . . ?
O13 U3 U2 36.9(4) . . ?
O13 U3 S2 109.8(5) . . ?
O13 U3 O18 138.0(6) . . ?
O13 U3 O19 80.8(6) . . ?
O13 U3 O12 72.2(6) . . ?
O17 U3 U2 111.8(5) . . ?
O17 U3 S2 101.3(5) . . ?
O17 U3 O18 73.2(7) . . ?
O17 U3 O13 148.6(7) . . ?
O17 U3 O19 130.5(6) . . ?
O17 U3 O12 76.5(6) . . ?
O19 U3 U2 117.1(4) . . ?
O19 U3 S2 29.2(5) . . ?
O19 U3 O18 57.3(6) . . ?
O12 U3 U2 36.3(4) . . ?
O12 U3 S2 177.3(4) . . ?
O12 U3 O18 149.7(6) . . ?
O12 U3 O19 153.0(6) . . ?
O16 U3 U2 80.4(5) . . ?
O16 U3 S2 89.4(6) . . ?
O16 U3 O18 90.7(7) . . ?
O16 U3 O13 86.4(7) . . ?
O16 U3 O17 90.3(7) . . ?
O16 U3 O19 90.3(8) . . ?
O16 U3 O12 88.9(7) . . ?
O18 S2 U3 53.5(8) . . ?
O18 S2 O19 104.3(11) . . ?
O19 S2 U3 50.9(7) . . ?
O20 S2 U3 126.3(12) . . ?
O20 S2 O18 109.1(14) . . ?
O20 S2 O19 110.5(13) . . ?
O20 S2 O21 113.4(16) . . ?
O21 S2 U3 120.3(12) . . ?
O21 S2 O18 107.9(15) . . ?
O21 S2 O19 111.2(14) . . ?
C00S N81 C03R 123(2) . . ?
C00S N81 C57 117(3) . . ?
C57 N81 C03R 120(3) . . ?
C033 N79 C05L 124(2) . . ?
C033 N79 C8 117(3) . . ?
C8 N79 C05L 118(2) . . ?
C025 N96 C026 124(2) . . ?
C025 N96 C034 108(2) . . ?
C026 N96 C034 127(2) . . ?
N81 C00S N80 106(2) . . ?
O45 C00S N81 129(3) . . ?
O45 C00S N80 126(3) . . ?
S2 O18 U3 98.3(10) . . ?
U3 O13 U2 106.5(7) . . ?
O49 C013 N93 124(3) . . ?
O49 C013 N042 129(4) . . ?
N042 C013 N93 106(3) . . ?
C05U N77 C02Q 125(3) . . ?
C06K N77 C02Q 119(3) . . ?
C06K N77 C05U 114(2) . . ?
O17 C018 C020 123(3) . . ?
O17 C018 O26 120(3) . . ?
O26 C018 C020 117(2) . . ?
C02Q N78 C03T 123(3) . . ?
C033 N78 C02Q 125(3) . . ?
C033 N78 C03T 111(2) . . ?
C020 C01B H01B 119.7 . . ?
N2 C01B H01B 119.7 . . ?
N2 C01B C020 121(2) . . ?
C018 O17 U3 153(2) . . ?
C04Y N82 C03R 121(2) . . ?
C04Y N82 C56 113(2) . . ?
C56 N82 C03R 121(2) . . ?
C026 N95 C02D 125(2) . . ?
C026 N95 C060 124(2) . . ?
C060 N95 C02D 110(2) . . ?
C034 C01N H01N 112.3 . . ?
C034 C01N N85 103(2) . . ?
N97 C01N H01N 112.3 . . ?
N97 C01N C034 105(2) . . ?
N97 C01N N85 111(2) . . ?
N85 C01N H01N 112.3 . . ?
S2 O19 U3 99.9(9) . . ?
C013 N93 C04K 120(2) . . ?
C02R N93 C013 115(3) . . ?
C02R N93 C04K 123(3) . . ?
C03M N98 C02H 123(3) . . ?
C03M N98 C048 112(3) . . ?
C048 N98 C02H 123(2) . . ?
C018 C020 C01B 118(2) . . ?
C03A C020 C018 125(3) . . ?
C03A C020 C01B 117(2) . . ?
C05R N90 C06H 118(3) . . ?
C05U N90 C05R 126(3) . . ?
C05U N90 C06H 116(3) . . ?
O51 C025 N96 122(2) . . ?
O51 C025 N97 128(2) . . ?
N97 C025 N96 110(2) . . ?
N96 C026 H02A 108.3 . . ?
N96 C026 H02B 108.3 . . ?
N95 C026 N96 116(2) . . ?
N95 C026 H02A 108.3 . . ?
N95 C026 H02B 108.3 . . ?
H02A C026 H02B 107.4 . . ?
H02C C02A H02D 107.5 . . ?
N76 C02A H02C 108.5 . . ?
N76 C02A H02D 108.5 . . ?
N76 C02A N87 115(3) . . ?
N87 C02A H02C 108.5 . . ?
N87 C02A H02D 108.5 . . ?
C06C N89 C4 123(3) . . ?
C06H N89 C06C 116(3) . . ?
C06H N89 C4 118(3) . . ?
N95 C02D H02E 109.9 . . ?
N95 C02D C56 106(2) . . ?
N83 C02D N95 116(2) . . ?
N83 C02D H02E 109.9 . . ?
N83 C02D C56 105(2) . . ?
C56 C02D H02E 109.9 . . ?
C01B N2 C047 120(2) . . ?
C1 N2 C01B 120(2) . . ?
C1 N2 C047 119(2) . . ?
N98 C02H H02F 108.4 . . ?
N98 C02H H02G 108.4 . . ?
H02F C02H H02G 107.5 . . ?
N97 C02H N98 115(2) . . ?
N97 C02H H02F 108.4 . . ?
N97 C02H H02G 108.4 . . ?
H02H C02I H02I 107.3 . . ?
N83 C02I H02H 108.0 . . ?
N83 C02I H02I 108.0 . . ?
N84 C02I H02H 108.0 . . ?
N84 C02I H02I 108.0 . . ?
N84 C02I N83 117(2) . . ?
C060 N94 C56 116(2) . . ?
C060 N94 C23 121(2) . . ?
C56 N94 C23 123(2) . . ?
C05R N91 C03T 121(3) . . ?
C06T N91 C03T 111(3) . . ?
C06T N91 C05R 125(3) . . ?
N77 C02Q H02J 108.9 . . ?
N77 C02Q H02K 108.9 . . ?
N78 C02Q N77 113(2) . . ?
N78 C02Q H02J 108.9 . . ?
N78 C02Q H02K 108.9 . . ?
H02J C02Q H02K 107.7 . . ?
N93 C02R H02R 111.0 . . ?
N93 C02R N80 120(2) . . ?
N93 C02R C57 103(2) . . ?
N80 C02R H02R 111.0 . . ?
N80 C02R C57 100(2) . . ?
C57 C02R H02R 111.0 . . ?
C02D N83 C02I 126(2) . . ?
C04Y N83 C02D 111(2) . . ?
C04Y N83 C02I 122(2) . . ?
C02I N84 C034 125(2) . . ?
C6 N84 C02I 123(2) . . ?
C6 N84 C034 112(2) . . ?
C06T N92 C04K 121(3) . . ?
C06T N92 C8 113(3) . . ?
C8 N92 C04K 126(2) . . ?
O43 C033 N79 127(3) . . ?
O43 C033 N78 125(3) . . ?
N78 C033 N79 108(3) . . ?
N96 C034 C01N 106(2) . . ?
N96 C034 N84 115(2) . . ?
N96 C034 H034 110.3 . . ?
C01N C034 N84 105(2) . . ?
C01N C034 H034 110.3 . . ?
N84 C034 H034 110.3 . . ?
C020 C03A H03A 121.9 . . ?
C79 C03A C020 116(3) . . ?
C79 C03A H03A 121.9 . . ?
C03M N88 C07E 112(3) . . ?
C03M N88 C4 125(3) . . ?
C4 N88 C07E 122(3) . . ?
O40 C03D N87 130(3) . . ?
O40 C03D N86 126(3) . . ?
N87 C03D N86 104(3) . . ?
C01N N97 C02H 127(2) . . ?
C025 N97 C01N 111(2) . . ?
C025 N97 C02H 121(2) . . ?
O46 C03M N98 129(3) . . ?
O46 C03M N88 123(3) . . ?
N98 C03M N88 108(3) . . ?
C02A N76 C06C 125(3) . . ?
C02A N76 C06K 121(3) . . ?
C06C N76 C06K 114(3) . . ?
C00S N80 C02R 116(3) . . ?
C00S N80 C05L 122(2) . . ?
C05L N80 C02R 122(2) . . ?
N81 C03R N82 113(2) . . ?
N81 C03R H03B 108.9 . . ?
N81 C03R H03C 108.9 . . ?
N82 C03R H03B 108.9 . . ?
N82 C03R H03C 108.9 . . ?
H03B C03R H03C 107.7 . . ?
N78 C03T H03T 111.0 . . ?
N78 C03T C8 104(2) . . ?
N91 C03T N78 117(3) . . ?
N91 C03T H03T 111.0 . . ?
N91 C03T C8 102(3) . . ?
C8 C03T H03T 111.0 . . ?
C02A N87 C07E 117(3) . . ?
C03D N87 C02A 122(3) . . ?
C03D N87 C07E 116(3) . . ?
H03D C03V H03E 107.0 . . ?
N85 C03V H03D 107.5 . . ?
N85 C03V H03E 107.5 . . ?
N85 C03V N86 119(3) . . ?
N86 C03V H03D 107.5 . . ?
N86 C03V H03E 107.5 . . ?
C03V N85 C01N 125(2) . . ?
C6 N85 C01N 111(2) . . ?
C6 N85 C03V 124(2) . . ?
N19 C03Z N46 104(3) . . ?
O28 C03Z N46 126(3) . . ?
O28 C03Z N19 129(3) . . ?
C013 N042 C57 120(3) . . ?
C013 N042 C23 123(3) . . ?
C23 N042 C57 115(2) . . ?
N2 C047 H04A 108.5 . . ?
N2 C047 H04B 108.5 . . ?
N2 C047 C08G 115(2) . . ?
H04A C047 H04B 107.5 . . ?
C08G C047 H04A 108.5 . . ?
C08G C047 H04B 108.5 . . ?
N98 C048 H048 108.7 . . ?
N98 C048 C07E 104(3) . . ?
N86 C048 N98 115(3) . . ?
N86 C048 H048 108.7 . . ?
N86 C048 C07E 111(3) . . ?
C07E C048 H048 108.7 . . ?
H04C C04D H04D 107.9 . . ?
C05N C04D H04C 109.2 . . ?
C05N C04D H04D 109.2 . . ?
C58 C04D H04C 109.2 . . ?
C58 C04D H04D 109.2 . . ?
C58 C04D C05N 112(3) . . ?
N93 C04K H04E 108.8 . . ?
N93 C04K H04F 108.8 . . ?
N92 C04K N93 114(2) . . ?
N92 C04K H04E 108.8 . . ?
N92 C04K H04F 108.8 . . ?
H04E C04K H04F 107.7 . . ?
N82 C04Y N83 108(3) . . ?
O44 C04Y N82 129(3) . . ?
O44 C04Y N83 123(3) . . ?
C22 N3 C20 120(4) . . ?
C22 N3 C18 121(4) . . ?
C20 N3 C18 118(3) . . ?
H05A C051 H05B 107.3 . . ?
C05H C051 H05A 108.1 . . ?
C05H C051 H05B 108.1 . . ?
C05N C051 H05A 108.1 . . ?
C05N C051 H05B 108.1 . . ?
C05N C051 C05H 117(3) . . ?
C051 C05H H05C 108.7 . . ?
C051 C05H H05D 108.7 . . ?
H05C C05H H05D 107.6 . . ?
C08G C05H C051 114(3) . . ?
C08G C05H H05C 108.7 . . ?
C08G C05H H05D 108.7 . . ?
N79 C05L H05G 108.0 . . ?
N79 C05L H05H 108.0 . . ?
N80 C05L N79 117(2) . . ?
N80 C05L H05G 108.0 . . ?
N80 C05L H05H 108.0 . . ?
H05G C05L H05H 107.2 . . ?
C04D C05N H05E 109.0 . . ?
C04D C05N H05F 109.0 . . ?
C051 C05N C04D 113(3) . . ?
C051 C05N H05E 109.0 . . ?
C051 C05N H05F 109.0 . . ?
H05E C05N H05F 107.8 . . ?
N90 C05R N91 116(3) . . ?
N90 C05R H05I 108.3 . . ?
N90 C05R H05J 108.3 . . ?
N91 C05R H05I 108.3 . . ?
N91 C05R H05J 108.3 . . ?
H05I C05R H05J 107.4 . . ?
N2 C1 H1 118.7 . . ?
C79 C1 N2 123(3) . . ?
C79 C1 H1 118.7 . . ?
N77 C05U H05U 110.1 . . ?
N77 C05U C06C 105(3) . . ?
N90 C05U N77 118(3) . . ?
N90 C05U H05U 110.1 . . ?
N90 C05U C06C 103(2) . . ?
C06C C05U H05U 110.1 . . ?
N94 C060 N95 107(2) . . ?
O50 C060 N95 122(2) . . ?
O50 C060 N94 130(3) . . ?
N89 C06C C05U 103(3) . . ?
N89 C06C H06C 111.9 . . ?
N76 C06C N89 114(3) . . ?
N76 C06C C05U 103(2) . . ?
N76 C06C H06C 111.9 . . ?
C05U C06C H06C 111.9 . . ?
N89 C06H N90 100(3) . . ?
O47 C06H N90 128(3) . . ?
O47 C06H N89 132(3) . . ?
O41 C06K N77 128(3) . . ?
O41 C06K N76 128(3) . . ?
N77 C06K N76 104(3) . . ?
O48 C06T N91 124(3) . . ?
O48 C06T N92 125(3) . . ?
N91 C06T N92 111(3) . . ?
C03D N86 C03V 120(3) . . ?
C048 N86 C03D 110(3) . . ?
C048 N86 C03V 129(3) . . ?
N88 C07E N87 113(2) . . ?
N88 C07E C048 103(2) . . ?
N88 C07E H07E 114.1 . . ?
N87 C07E H07E 114.1 . . ?
C048 C07E N87 97(3) . . ?
C048 C07E H07E 114.1 . . ?
C047 C08G C05H 118(2) . . ?
C047 C08G H08A 107.7 . . ?
C047 C08G H08B 107.7 . . ?
C05H C08G H08A 107.7 . . ?
C05H C08G H08B 107.7 . . ?
H08A C08G H08B 107.1 . . ?
U2 O12 U3 106.9(7) . . ?
N79 C8 C03T 100(2) . . ?
N79 C8 H8 110.6 . . ?
N92 C8 N79 121(3) . . ?
N92 C8 C03T 103(2) . . ?
N92 C8 H8 110.6 . . ?
C03T C8 H8 110.6 . . ?
O11 S1 U2 49.9(9) . . ?
O11 S1 O10 101.3(13) . . ?
O10 S1 U2 52.9(8) . . ?
O24 S1 U2 115.1(12) . . ?
O24 S1 O11 112.8(16) . . ?
O24 S1 O10 110.3(16) . . ?
O23 S1 U2 136.6(12) . . ?
O23 S1 O11 111.1(14) . . ?
O23 S1 O10 113.1(16) . . ?
O23 S1 O24 108.3(17) . . ?
S1 O11 U2 101.9(11) . . ?
S1 O10 U2 98.5(10) . . ?
N84 C6 N85 109(2) . . ?
O42 C6 N84 125(3) . . ?
O42 C6 N85 126(3) . . ?
O2 U1 O6 92.4(9) . . ?
O2 U1 O7 90.8(9) . . ?
O2 U1 O4 93.5(10) . . ?
O2 U1 O5 87.2(9) . . ?
O2 U1 O3 87.0(8) . . ?
O2 U1 O1 175.7(11) . . ?
O6 U1 O7 73.8(8) . . ?
O6 U1 O4 145.0(8) . . ?
O6 U1 O3 147.6(8) . . ?
O7 U1 O4 140.6(8) . . ?
O7 U1 O3 73.8(8) . . ?
O5 U1 O6 74.7(8) . . ?
O5 U1 O7 148.3(7) . . ?
O5 U1 O4 71.2(7) . . ?
O5 U1 O3 137.5(7) . . ?
O3 U1 O4 67.3(8) . . ?
O1 U1 O6 86.8(11) . . ?
O1 U1 O7 84.9(11) . . ?
O1 U1 O4 89.6(11) . . ?
O1 U1 O5 96.7(11) . . ?
O1 U1 O3 91.3(10) . . ?
C41 N1 C58 120(3) . . ?
C59 N1 C41 123(3) . . ?
C59 N1 C58 117(3) . . ?
C41 C39 C50 121(3) . . ?
C41 C39 C7 121(3) . . ?
C50 C39 C7 118(3) . . ?
N1 C41 H41 122.5 . . ?
C39 C41 N1 115(3) . . ?
C39 C41 H41 122.5 . . ?
C39 C50 H50 118.1 . . ?
C77 C50 C39 124(3) . . ?
C77 C50 H50 118.1 . . ?
U1 O6 H6A 117.4 . . ?
U1 O6 H6B 115.6 . . ?
H6A O6 H6B 97.3 . . ?
U1 O7 H7A 116.8 . . ?
U1 O7 H7B 115.0 . . ?
H7A O7 H7B 97.8 . . ?
U1 O4 H4A 110.2 . . ?
U1 O4 H4B 109.5 . . ?
H4A O4 H4B 104.0 . . ?
C19 O5 U1 128(2) . . ?
C13 N12 C17 119(2) . . ?
C13 N12 C3 118(3) . . ?
C17 N12 C3 122(2) . . ?
O32 C13 N12 129(3) . . ?
O32 C13 N7 126(3) . . ?
N7 C13 N12 105(3) . . ?
C28 N4 C10 107(2) . . ?
C3 N4 C28 125(2) . . ?
C3 N4 C10 127(2) . . ?
H45A C45 H45B 107.5 . . ?
N9 C45 H45A 108.5 . . ?
N9 C45 H45B 108.5 . . ?
N9 C45 N20 115(2) . . ?
N20 C45 H45A 108.5 . . ?
N20 C45 H45B 108.5 . . ?
O31 C28 N4 120(3) . . ?
O31 C28 N9 131(3) . . ?
N9 C28 N4 109(2) . . ?
C45 N9 C11 123(2) . . ?
C28 N9 C45 122(2) . . ?
C28 N9 C11 115(2) . . ?
N12 C17 H17 112.6 . . ?
N12 C17 C16 97(2) . . ?
N21 C17 N12 118(2) . . ?
N21 C17 H17 112.6 . . ?
N21 C17 C16 103(2) . . ?
C16 C17 H17 112.6 . . ?
N12 C3 N4 114(2) . . ?
N12 C3 H3A 108.7 . . ?
N12 C3 H3B 108.7 . . ?
N4 C3 H3A 108.7 . . ?
N4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C62 N30 C31 123(3) . . ?
C62 N30 C15 112(3) . . ?
C31 N30 C15 125(3) . . ?
C62 N20 C45 123(3) . . ?
C62 N20 C29 110(3) . . ?
C29 N20 C45 124(3) . . ?
O30 C62 N30 125(3) . . ?
O30 C62 N20 127(3) . . ?
N30 C62 N20 108(3) . . ?
C7 O3 U1 133.4(19) . . ?
C37 N24 C31 120(2) . . ?
C27 N24 C31 126(3) . . ?
C27 N24 C37 110(2) . . ?
C11 N25 C49 123(2) . . ?
C11 N25 C14 111(3) . . ?
C14 N25 C49 123(2) . . ?
C43 N26 C66 122(3) . . ?
C36 N26 C66 121(3) . . ?
C36 N26 C43 115(3) . . ?
C2 N5 C10 128(3) . . ?
C14 N5 C2 123(3) . . ?
C14 N5 C10 108(2) . . ?
N21 C32 N23 103(3) . . ?
O38 C32 N23 127(3) . . ?
O38 C32 N21 129(4) . . ?
N26 C66 H66A 108.5 . . ?
N26 C66 H66B 108.5 . . ?
N26 C66 N7 115(3) . . ?
H66A C66 H66B 107.5 . . ?
N7 C66 H66A 108.5 . . ?
N7 C66 H66B 108.5 . . ?
N30 C31 N24 117(2) . . ?
N30 C31 H31A 108.1 . . ?
N30 C31 H31B 108.1 . . ?
N24 C31 H31A 108.1 . . ?
N24 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C32 N23 C16 112(3) . . ?
C42 N23 C32 118(3) . . ?
C42 N23 C16 126(3) . . ?
N5 C2 H2A 109.2 . . ?
N5 C2 H2B 109.2 . . ?
N5 C2 N21 112(3) . . ?
H2A C2 H2B 107.9 . . ?
N21 C2 H2A 109.2 . . ?
N21 C2 H2B 109.2 . . ?
N9 C11 H11 109.9 . . ?
N9 C11 C10 104(2) . . ?
N25 C11 N9 117(2) . . ?
N25 C11 H11 109.9 . . ?
N25 C11 C10 106(2) . . ?
C10 C11 H11 109.9 . . ?
C17 N21 C32 119(3) . . ?
C17 N21 C2 122(3) . . ?
C32 N21 C2 117(3) . . ?
C13 N7 C66 126(3) . . ?
C13 N7 C16 115(3) . . ?
C16 N7 C66 119(2) . . ?
C43 N40 C42 127(3) . . ?
C48 N40 C43 111(3) . . ?
C48 N40 C42 121(3) . . ?
N24 C37 H37 111.0 . . ?
N24 C37 C68 102(2) . . ?
N44 C37 N24 119(3) . . ?
N44 C37 H37 111.0 . . ?
N44 C37 C68 102(2) . . ?
C68 C37 H37 111.0 . . ?
H38A C38 H38B 107.8 . . ?
N44 C38 H38A 109.1 . . ?
N44 C38 H38B 109.1 . . ?
N67 C38 H38A 109.1 . . ?
N67 C38 H38B 109.1 . . ?
N67 C38 N44 113(3) . . ?
C52 N70 C48 110(3) . . ?
C52 N70 C60 130(3) . . ?
C60 N70 C48 119(3) . . ?
C27 N69 C68 112(2) . . ?
C27 N69 C72 122(3) . . ?
C68 N69 C72 126(2) . . ?
C37 N44 C38 121(2) . . ?
C54 N44 C37 113(3) . . ?
C54 N44 C38 126(3) . . ?
N26 C43 N40 116(3) . . ?
N26 C43 H43 110.9 . . ?
N26 C43 C52 104(3) . . ?
N40 C43 H43 110.9 . . ?
N40 C43 C52 104(3) . . ?
C52 C43 H43 110.9 . . ?
C36 N47 C52 108(3) . . ?
C55 N47 C36 122(3) . . ?
C55 N47 C52 130(3) . . ?
C5 N22 C29 106(2) . . ?
C49 N22 C29 125(2) . . ?
C49 N22 C5 126(3) . . ?
C5 N67 C38 122(3) . . ?
C5 N67 C15 110(3) . . ?
C15 N67 C38 125(3) . . ?
N23 C42 N40 110(3) . . ?
N23 C42 H42A 109.6 . . ?
N23 C42 H42B 109.6 . . ?
N40 C42 H42A 109.6 . . ?
N40 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
N26 C36 N47 108(3) . . ?
O27 C36 N26 130(4) . . ?
O27 C36 N47 122(4) . . ?
N24 C27 N69 112(3) . . ?
N24 C27 O29 128(3) . . ?
O29 C27 N69 120(3) . . ?
N4 C10 H10 112.1 . . ?
N5 C10 N4 110(2) . . ?
N5 C10 C11 105(2) . . ?
N5 C10 H10 112.1 . . ?
C11 C10 N4 105(2) . . ?
C11 C10 H10 112.1 . . ?
N70 C52 C43 107(3) . . ?
N70 C52 N47 117(2) . . ?
N70 C52 H52 109.2 . . ?
C43 C52 H52 109.2 . . ?
N47 C52 C43 105(2) . . ?
N47 C52 H52 109.2 . . ?
N20 C29 N22 113(2) . . ?
N20 C29 H29 111.2 . . ?
N20 C29 C15 107(3) . . ?
N22 C29 H29 111.2 . . ?
C15 C29 N22 103(2) . . ?
C15 C29 H29 111.2 . . ?
N81 C57 C02R 102(2) . . ?
N81 C57 N042 117(2) . . ?
N81 C57 H57 113.5 . . ?
C02R C57 H57 113.5 . . ?
N042 C57 C02R 95(2) . . ?
N042 C57 H57 113.5 . . ?
C04D C58 N1 115(3) . . ?
C04D C58 H58A 108.6 . . ?
C04D C58 H58B 108.6 . . ?
N1 C58 H58A 108.6 . . ?
N1 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
N82 C56 C02D 101(2) . . ?
N82 C56 H56 113.6 . . ?
C02D C56 H56 113.6 . . ?
N94 C56 N82 112(3) . . ?
N94 C56 C02D 102(2) . . ?
N94 C56 H56 113.6 . . ?
N1 C59 H59 118.1 . . ?
N1 C59 C77 124(3) . . ?
C77 C59 H59 118.1 . . ?
C74 N51 C68 120(2) . . ?
C54 N51 C74 123(3) . . ?
C54 N51 C68 113(2) . . ?
C35 N75 C60 122(2) . . ?
C9 N75 C60 119(2) . . ?
C9 N75 C35 116(2) . . ?
N51 C74 H74A 109.0 . . ?
N51 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
N34 C74 N51 113(2) . . ?
N34 C74 H74A 109.0 . . ?
N34 C74 H74B 109.0 . . ?
O33 C48 N40 126(3) . . ?
O33 C48 N70 126(3) . . ?
N40 C48 N70 107(3) . . ?
N51 C54 N44 108(3) . . ?
O35 C54 N44 123(3) . . ?
O35 C54 N51 128(3) . . ?
N70 C60 N75 113(2) . . ?
N70 C60 H60A 109.1 . . ?
N70 C60 H60B 109.1 . . ?
N75 C60 H60A 109.1 . . ?
N75 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
N67 C5 N22 112(3) . . ?
O36 C5 N22 123(3) . . ?
O36 C5 N67 125(3) . . ?
C37 C68 H68 111.2 . . ?
N69 C68 C37 102(2) . . ?
N69 C68 N51 117(3) . . ?
N69 C68 H68 111.2 . . ?
N51 C68 C37 103(2) . . ?
N51 C68 H68 111.2 . . ?
N30 C15 C29 101(3) . . ?
N30 C15 H15 109.6 . . ?
N67 C15 N30 118(3) . . ?
N67 C15 C29 108(3) . . ?
N67 C15 H15 109.6 . . ?
C29 C15 H15 109.6 . . ?
N25 C49 H49A 109.2 . . ?
N25 C49 H49B 109.2 . . ?
N22 C49 N25 112(3) . . ?
N22 C49 H49A 109.2 . . ?
N22 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
N47 C55 H55A 108.7 . . ?
N47 C55 H55B 108.7 . . ?
N47 C55 N46 114(3) . . ?
H55A C55 H55B 107.6 . . ?
N46 C55 H55A 108.7 . . ?
N46 C55 H55B 108.7 . . ?
N69 C72 H72A 109.7 . . ?
N69 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
N19 C72 N69 110(2) . . ?
N19 C72 H72A 109.7 . . ?
N19 C72 H72B 109.7 . . ?
C17 C16 H16 110.5 . . ?
N23 C16 C17 102(3) . . ?
N23 C16 H16 110.5 . . ?
N7 C16 C17 104(2) . . ?
N7 C16 N23 119(3) . . ?
N7 C16 H16 110.5 . . ?
N5 C14 N25 110(3) . . ?
O37 C14 N25 125(3) . . ?
O37 C14 N5 125(3) . . ?
C50 C77 C59 114(3) . . ?
C50 C77 H77 123.2 . . ?
C59 C77 H77 123.2 . . ?
C03A C79 H79 118.1 . . ?
C1 C79 C03A 124(3) . . ?
C1 C79 H79 118.1 . . ?
C74 N34 C12 123(2) . . ?
C9 N34 C74 123(2) . . ?
C9 N34 C12 113(2) . . ?
C03Z N46 C55 117(3) . . ?
C35 N46 C03Z 116(3) . . ?
C35 N46 C55 125(3) . . ?
N75 C35 H35 111.8 . . ?
N75 C35 C12 101(2) . . ?
N46 C35 N75 116(3) . . ?
N46 C35 H35 111.8 . . ?
N46 C35 C12 104(2) . . ?
C12 C35 H35 111.8 . . ?
N34 C12 C35 104(2) . . ?
N34 C12 H12 111.6 . . ?
N34 C12 N19 116(2) . . ?
C35 C12 H12 111.6 . . ?
N19 C12 C35 102(2) . . ?
N19 C12 H12 111.6 . . ?
C03Z N19 C72 120(3) . . ?
C03Z N19 C12 114(2) . . ?
C12 N19 C72 122(3) . . ?
O3 C7 C39 112(3) . . ?
O25 C7 C39 123(3) . . ?
O25 C7 O3 124(3) . . ?
N75 C9 N34 105(2) . . ?
O34 C9 N75 128(3) . . ?
O34 C9 N34 127(3) . . ?
O5 C19 O39 126(3) . . ?
O5 C19 C21 121(3) . . ?
O39 C19 C21 113(3) . . ?
C21 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C25 C24 C21 122(4) . . ?
N3 C22 H22 117.6 . . ?
N3 C22 C25 125(4) . . ?
C25 C22 H22 117.6 . . ?
C24 C21 C19 119(3) . . ?
C20 C21 C19 124(3) . . ?
C20 C21 C24 117(3) . . ?
N3 C20 H20 119.5 . . ?
C21 C20 N3 121(4) . . ?
C21 C20 H20 119.5 . . ?
C24 C25 C22 114(3) . . ?
C24 C25 H25 123.1 . . ?
C22 C25 H25 123.1 . . ?
C51 N6 C44 118(3) . . ?
C47 N6 C44 118(3) . . ?
C47 N6 C51 124(3) . . ?
H40A C40 H40B 107.2 . . ?
C34 C40 H40A 107.8 . . ?
C34 C40 H40B 107.8 . . ?
C34 C40 C44 118(3) . . ?
C44 C40 H40A 107.8 . . ?
C44 C40 H40B 107.8 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C30 C33 H33A 109.3 . . ?
C30 C33 H33B 109.3 . . ?
C30 C33 C34 112(3) . . ?
C40 C34 C33 115(3) . . ?
C40 C34 H34A 108.5 . . ?
C40 C34 H34B 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
N6 C44 C40 112(3) . . ?
N6 C44 H44A 109.1 . . ?
N6 C44 H44B 109.1 . . ?
C40 C44 H44A 109.1 . . ?
C40 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C33 C30 H30A 110.5 . . ?
C33 C30 H30B 110.5 . . ?
C33 C30 C26 106(3) . . ?
H30A C30 H30B 108.7 . . ?
C26 C30 H30A 110.5 . . ?
C26 C30 H30B 110.5 . . ?
C30 C26 H26A 110.4 . . ?
C30 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C18 C26 C30 107(3) . . ?
C18 C26 H26A 110.4 . . ?
C18 C26 H26B 110.4 . . ?
N6 C51 H51 119.4 . . ?
N6 C51 C63 121(3) . . ?
C63 C51 H51 119.4 . . ?
N6 C47 H47 120.0 . . ?
N6 C47 C53 120(3) . . ?
C53 C47 H47 120.0 . . ?
C51 C63 C61 116(3) . . ?
C51 C63 C46 121(3) . . ?
C61 C63 C46 122(3) . . ?
C63 C61 H61 120.0 . . ?
C53 C61 C63 120(3) . . ?
C53 C61 H61 120.0 . . ?
C47 C53 H53 121.0 . . ?
C61 C53 C47 118(3) . . ?
C61 C53 H53 121.0 . . ?
N89 C4 H4C 108.6 . . ?
N89 C4 H4D 108.6 . . ?
N88 C4 N89 114(2) . . ?
N88 C4 H4C 108.6 . . ?
N88 C4 H4D 108.6 . . ?
H4C C4 H4D 107.6 . . ?
N3 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C26 C18 N3 113(4) . . ?
C26 C18 H18A 108.9 . . ?
C26 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O22 C46 C63 120(3) . . ?
O22 C46 O14 125(3) . . ?
O14 C46 C63 116(3) . . ?
C46 O14 U2 156(2) . 2_664 ?
N94 C23 N042 112(2) . . ?
N94 C23 H23A 109.2 . . ?
N94 C23 H23B 109.2 . . ?
N042 C23 H23A 109.2 . . ?
N042 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?

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
N81 C00S N80 C02R 4(3) . . . . ?
N81 C00S N80 C05L 177(2) . . . . ?
N96 C025 N97 C01N 7(3) . . . . ?
N96 C025 N97 C02H 173(2) . . . . ?
C00S N81 C03R N82 -102(3) . . . . ?
C00S N81 C57 C02R 8(3) . . . . ?
C00S N81 C57 N042 110(3) . . . . ?
C00S N80 C05L N79 105(3) . . . . ?
O18 S2 O19 U3 -3.5(13) . . . . ?
C013 N93 C02R N80 114(3) . . . . ?
C013 N93 C02R C57 4(3) . . . . ?
C013 N93 C04K N92 -113(3) . . . . ?
C013 N042 C57 N81 -111(3) . . . . ?
C013 N042 C57 C02R -5(3) . . . . ?
C013 N042 C23 N94 102(3) . . . . ?
N77 C05U C06C N89 117(3) . . . . ?
N77 C05U C06C N76 -2(3) . . . . ?
C018 C020 C03A C79 177(3) . . . . ?
N78 C03T C8 N79 -1(3) . . . . ?
N78 C03T C8 N92 -126(3) . . . . ?
C01B C020 C03A C79 -5(4) . . . . ?
C01B N2 C047 C08G 94(3) . . . . ?
C01B N2 C1 C79 -1(5) . . . . ?
O17 C018 C020 C01B 0(4) . . . . ?
O17 C018 C020 C03A 177(3) . . . . ?
O51 C025 N97 C01N -165(3) . . . . ?
O51 C025 N97 C02H 0(4) . . . . ?
N95 C02D N83 C02I -75(4) . . . . ?
N95 C02D N83 C04Y 117(3) . . . . ?
N95 C02D C56 N82 -116(2) . . . . ?
N95 C02D C56 N94 0(3) . . . . ?
C01N N85 C6 N84 1(3) . . . . ?
C01N N85 C6 O42 177(3) . . . . ?
O19 S2 O18 U3 3.4(12) . . . . ?
N93 C013 N042 C57 8(4) . . . . ?
N93 C013 N042 C23 171(2) . . . . ?
N93 C02R N80 C00S -111(3) . . . . ?
N93 C02R N80 C05L 76(3) . . . . ?
N93 C02R C57 N81 120(2) . . . . ?
N93 C02R C57 N042 0(3) . . . . ?
O40 C03D N87 C02A 9(5) . . . . ?
O40 C03D N87 C07E 164(3) . . . . ?
O40 C03D N86 C03V 0(5) . . . . ?
O40 C03D N86 C048 -171(3) . . . . ?
N98 C02H N97 C01N -93(3) . . . . ?
N98 C02H N97 C025 104(3) . . . . ?
N98 C048 N86 C03D -118(3) . . . . ?
N98 C048 N86 C03V 73(4) . . . . ?
N98 C048 C07E N88 1(3) . . . . ?
N98 C048 C07E N87 117(2) . . . . ?
O49 C013 N93 C02R -180(3) . . . . ?
O49 C013 N93 C04K 14(5) . . . . ?
O49 C013 N042 C57 180(3) . . . . ?
O49 C013 N042 C23 -17(5) . . . . ?
C020 C018 O17 U3 94(5) . . . . ?
C020 C01B N2 C047 -170(3) . . . . ?
C020 C01B N2 C1 1(4) . . . . ?
C020 C03A C79 C1 7(5) . . . . ?
N90 C05U C06C N89 -7(3) . . . . ?
N90 C05U C06C N76 -126(3) . . . . ?
C025 N96 C026 N95 -108(3) . . . . ?
C025 N96 C034 C01N 1(3) . . . . ?
C025 N96 C034 N84 116(2) . . . . ?
C026 N96 C025 O51 0(4) . . . . ?
C026 N96 C025 N97 -173(2) . . . . ?
C026 N96 C034 C01N 168(2) . . . . ?
C026 N96 C034 N84 -76(3) . . . . ?
C026 N95 C02D N83 74(4) . . . . ?
C026 N95 C02D C56 -170(3) . . . . ?
C026 N95 C060 N94 171(2) . . . . ?
C026 N95 C060 O50 -7(4) . . . . ?
O45 C00S N80 C02R -177(3) . . . . ?
O45 C00S N80 C05L -4(4) . . . . ?
C02A N76 C06C N89 68(4) . . . . ?
C02A N76 C06C C05U 180(3) . . . . ?
C02A N76 C06K O41 7(5) . . . . ?
C02A N76 C06K N77 -177(3) . . . . ?
C02A N87 C07E N88 -83(3) . . . . ?
C02A N87 C07E C048 170(3) . . . . ?
C02D N95 C026 N96 -82(3) . . . . ?
C02D N95 C060 N94 2(3) . . . . ?
C02D N95 C060 O50 -176(3) . . . . ?
C02D N83 C04Y N82 -10(3) . . . . ?
C02D N83 C04Y O44 174(3) . . . . ?
O20 S2 O18 U3 121.5(12) . . . . ?
O20 S2 O19 U3 -120.7(13) . . . . ?
N2 C01B C020 C018 180(3) . . . . ?
N2 C01B C020 C03A 2(4) . . . . ?
N2 C047 C08G C05H 177(2) . . . . ?
N2 C1 C79 C03A -4(6) . . . . ?
C02H N98 C03M O46 6(5) . . . . ?
C02H N98 C03M N88 -173(2) . . . . ?
C02H N98 C048 N86 -68(4) . . . . ?
C02H N98 C048 C07E 169(2) . . . . ?
C02I N83 C04Y N82 -178(2) . . . . ?
C02I N83 C04Y O44 6(4) . . . . ?
C02I N84 C034 N96 72(3) . . . . ?
C02I N84 C034 C01N -172(2) . . . . ?
C02I N84 C6 O42 -3(5) . . . . ?
C02I N84 C6 N85 173(2) . . . . ?
N91 C03T C8 N79 121(2) . . . . ?
N91 C03T C8 N92 -4(3) . . . . ?
C02Q N77 C05U N90 -80(4) . . . . ?
C02Q N77 C05U C06C 166(3) . . . . ?
C02Q N77 C06K O41 8(5) . . . . ?
C02Q N77 C06K N76 -167(2) . . . . ?
C02Q N78 C033 N79 178(3) . . . . ?
C02Q N78 C033 O43 -3(5) . . . . ?
C02Q N78 C03T N91 73(4) . . . . ?
C02Q N78 C03T C8 -176(3) . . . . ?
C02R N93 C04K N92 82(3) . . . . ?
C02R N80 C05L N79 -83(3) . . . . ?
N83 C02D C56 N82 7(3) . . . . ?
N83 C02D C56 N94 123(2) . . . . ?
N83 C02I N84 C034 -80(3) . . . . ?
N83 C02I N84 C6 105(3) . . . . ?
N84 C02I N83 C02D 84(4) . . . . ?
N84 C02I N83 C04Y -110(3) . . . . ?
C033 N79 C05L N80 -109(3) . . . . ?
C033 N79 C8 N92 116(3) . . . . ?
C033 N79 C8 C03T 4(3) . . . . ?
C033 N78 C02Q N77 109(3) . . . . ?
C033 N78 C03T N91 -114(3) . . . . ?
C033 N78 C03T C8 -2(3) . . . . ?
C034 N96 C025 O51 168(2) . . . . ?
C034 N96 C025 N97 -5(3) . . . . ?
C034 N96 C026 N95 86(3) . . . . ?
C034 C01N N97 C025 -7(3) . . . . ?
C034 C01N N97 C02H -171(2) . . . . ?
C034 C01N N85 C03V 178(3) . . . . ?
C034 C01N N85 C6 1(3) . . . . ?
C034 N84 C6 O42 -179(3) . . . . ?
C034 N84 C6 N85 -3(3) . . . . ?
C03D N87 C07E N88 120(3) . . . . ?
C03D N87 C07E C048 13(3) . . . . ?
N97 C01N C034 N96 3(3) . . . . ?
N97 C01N C034 N84 -119(2) . . . . ?
N97 C01N N85 C03V -70(3) . . . . ?
N97 C01N N85 C6 113(3) . . . . ?
C03M N98 C02H N97 -113(3) . . . . ?
C03M N98 C048 N86 125(3) . . . . ?
C03M N98 C048 C07E 3(3) . . . . ?
C03M N88 C07E N87 -108(3) . . . . ?
C03M N88 C07E C048 -5(3) . . . . ?
C03M N88 C4 N89 99(3) . . . . ?
O26 C018 O17 U3 -90(5) . . . . ?
O26 C018 C020 C01B -176(3) . . . . ?
O26 C018 C020 C03A 2(5) . . . . ?
N76 C02A N87 C03D -108(3) . . . . ?
N76 C02A N87 C07E 97(3) . . . . ?
N80 C02R C57 N81 -4(2) . . . . ?
N80 C02R C57 N042 -124(2) . . . . ?
C03R N81 C00S O45 0(4) . . . . ?
C03R N81 C00S N80 179(2) . . . . ?
C03R N81 C57 C02R -179(2) . . . . ?
C03R N81 C57 N042 -77(3) . . . . ?
C03R N82 C04Y O44 -12(5) . . . . ?
C03R N82 C04Y N83 172(2) . . . . ?
C03R N82 C56 C02D -171(2) . . . . ?
C03R N82 C56 N94 82(3) . . . . ?
C03T N78 C02Q N77 -79(4) . . . . ?
C03T N78 C033 N79 5(3) . . . . ?
C03T N78 C033 O43 -176(3) . . . . ?
C03T N91 C05R N90 89(4) . . . . ?
C03T N91 C06T O48 171(3) . . . . ?
C03T N91 C06T N92 -3(4) . . . . ?
N87 C02A N76 C06C -86(4) . . . . ?
N87 C02A N76 C06K 94(4) . . . . ?
N87 C03D N86 C03V 178(2) . . . . ?
N87 C03D N86 C048 8(3) . . . . ?
C03V N85 C6 N84 -176(3) . . . . ?
C03V N85 C6 O42 -1(5) . . . . ?
N85 C01N C034 N96 120(2) . . . . ?
N85 C01N C034 N84 -2(3) . . . . ?
N85 C01N N97 C025 -117(2) . . . . ?
N85 C01N N97 C02H 78(3) . . . . ?
N85 C03V N86 C03D 105(3) . . . . ?
N85 C03V N86 C048 -86(4) . . . . ?
C03Z N46 C35 N75 -114(3) . . . . ?
C03Z N46 C35 C12 -4(3) . . . . ?
N042 C013 N93 C02R -7(4) . . . . ?
N042 C013 N93 C04K -174(2) . . . . ?
C047 N2 C1 C79 171(3) . . . . ?
C048 N98 C02H N97 82(3) . . . . ?
C048 N98 C03M O46 172(3) . . . . ?
C048 N98 C03M N88 -6(3) . . . . ?
C04K N93 C02R N80 -80(4) . . . . ?
C04K N93 C02R C57 170(2) . . . . ?
C04K N92 C06T O48 2(5) . . . . ?
C04K N92 C06T N91 176(3) . . . . ?
C04K N92 C8 N79 77(4) . . . . ?
C04K N92 C8 C03T -173(3) . . . . ?
C04Y N82 C03R N81 108(3) . . . . ?
C04Y N82 C56 C02D -14(3) . . . . ?
C04Y N82 C56 N94 -121(3) . . . . ?
N3 C22 C25 C24 -12(6) . . . . ?
C051 C05H C08G C047 178(3) . . . . ?
C05H C051 C05N C04D -179(3) . . . . ?
C05L N79 C033 O43 8(5) . . . . ?
C05L N79 C033 N78 -173(2) . . . . ?
C05L N79 C8 N92 -76(3) . . . . ?
C05L N79 C8 C03T 172(2) . . . . ?
C05N C04D C58 N1 180(3) . . . . ?
C05N C051 C05H C08G 174(3) . . . . ?
C05R N90 C05U N77 69(4) . . . . ?
C05R N90 C05U C06C -176(3) . . . . ?
C05R N90 C06H N89 -177(3) . . . . ?
C05R N90 C06H O47 2(5) . . . . ?
C05R N91 C03T N78 -80(4) . . . . ?
C05R N91 C03T C8 167(3) . . . . ?
C05R N91 C06T O48 9(5) . . . . ?
C05R N91 C06T N92 -165(3) . . . . ?
C1 N2 C047 C08G -77(4) . . . . ?
C05U N77 C02Q N78 90(4) . . . . ?
C05U N77 C06K O41 171(3) . . . . ?
C05U N77 C06K N76 -5(3) . . . . ?
C05U N90 C05R N91 -79(4) . . . . ?
C05U N90 C06H N89 8(4) . . . . ?
C05U N90 C06H O47 -174(3) . . . . ?
C060 N95 C026 N96 111(3) . . . . ?
C060 N95 C02D N83 -117(3) . . . . ?
C060 N95 C02D C56 -1(3) . . . . ?
C060 N94 C56 N82 109(3) . . . . ?
C060 N94 C56 C02D 2(3) . . . . ?
C060 N94 C23 N042 -92(3) . . . . ?
C06C N89 C06H N90 -13(3) . . . . ?
C06C N89 C06H O47 169(4) . . . . ?
C06C N89 C4 N88 94(4) . . . . ?
C06C N76 C06K O41 -172(3) . . . . ?
C06C N76 C06K N77 3(4) . . . . ?
C06H N90 C05R N91 106(3) . . . . ?
C06H N90 C05U N77 -116(3) . . . . ?
C06H N90 C05U C06C -1(4) . . . . ?
C06H N89 C06C N76 124(3) . . . . ?
C06H N89 C06C C05U 13(3) . . . . ?
C06H N89 C4 N88 -108(3) . . . . ?
C06K N77 C02Q N78 -110(3) . . . . ?
C06K N77 C05U N90 118(3) . . . . ?
C06K N77 C05U C06C 4(3) . . . . ?
C06K N76 C06C N89 -112(3) . . . . ?
C06K N76 C06C C05U -1(4) . . . . ?
C06T N91 C03T N78 117(3) . . . . ?
C06T N91 C03T C8 4(3) . . . . ?
C06T N91 C05R N90 -111(4) . . . . ?
C06T N92 C04K N93 106(3) . . . . ?
C06T N92 C8 N79 -108(3) . . . . ?
C06T N92 C8 C03T 2(3) . . . . ?
N86 C03D N87 C02A -169(3) . . . . ?
N86 C03D N87 C07E -14(3) . . . . ?
N86 C03V N85 C01N 81(4) . . . . ?
N86 C03V N85 C6 -102(3) . . . . ?
N86 C048 C07E N88 -123(3) . . . . ?
N86 C048 C07E N87 -8(3) . . . . ?
C07E N88 C03M O46 -171(3) . . . . ?
C07E N88 C03M N98 7(3) . . . . ?
C07E N88 C4 N89 -85(4) . . . . ?
C07E C048 N86 C03D 1(3) . . . . ?
C07E C048 N86 C03V -169(3) . . . . ?
C8 N79 C033 O43 175(3) . . . . ?
C8 N79 C033 N78 -6(3) . . . . ?
C8 N79 C05L N80 84(3) . . . . ?
C8 N92 C04K N93 -78(4) . . . . ?
C8 N92 C06T O48 -173(3) . . . . ?
C8 N92 C06T N91 0(4) . . . . ?
O11 S1 O10 U2 12.9(14) . . . . ?
O10 S1 O11 U2 -13.5(14) . . . . ?
O24 S1 O11 U2 104.4(16) . . . . ?
O24 S1 O10 U2 -106.7(14) . . . . ?
C6 N84 C034 N96 -113(3) . . . . ?
C6 N84 C034 C01N 3(3) . . . . ?
O23 S1 O11 U2 -133.8(15) . . . . ?
O23 S1 O10 U2 131.9(13) . . . . ?
U1 O5 C19 O39 44(6) . . . . ?
U1 O5 C19 C21 -140(3) . . . . ?
U1 O3 C7 C39 176(2) . . . . ?
U1 O3 C7 O25 9(7) . . . . ?
N1 C59 C77 C50 -3(5) . . . . ?
C39 C50 C77 C59 7(5) . . . . ?
C41 N1 C58 C04D -36(4) . . . . ?
C41 N1 C59 C77 -2(6) . . . . ?
C41 C39 C50 C77 -5(6) . . . . ?
C41 C39 C7 O3 31(5) . . . . ?
C41 C39 C7 O25 -161(5) . . . . ?
C50 C39 C41 N1 0(5) . . . . ?
C50 C39 C7 O3 -155(3) . . . . ?
C50 C39 C7 O25 13(7) . . . . ?
O5 C19 C21 C24 -12(6) . . . . ?
O5 C19 C21 C20 168(4) . . . . ?
O31 C28 N9 C45 -1(4) . . . . ?
O31 C28 N9 C11 -172(3) . . . . ?
N12 C13 N7 C66 180(3) . . . . ?
N12 C13 N7 C16 -1(4) . . . . ?
N12 C17 N21 C32 113(3) . . . . ?
N12 C17 N21 C2 -82(4) . . . . ?
N12 C17 C16 N23 -121(2) . . . . ?
N12 C17 C16 N7 4(3) . . . . ?
C13 N12 C17 N21 -113(3) . . . . ?
C13 N12 C17 C16 -5(3) . . . . ?
C13 N12 C3 N4 106(3) . . . . ?
C13 N7 C16 C17 -2(4) . . . . ?
C13 N7 C16 N23 110(3) . . . . ?
N4 C28 N9 C45 172(2) . . . . ?
N4 C28 N9 C11 1(3) . . . . ?
O32 C13 N7 C66 -3(5) . . . . ?
O32 C13 N7 C16 176(3) . . . . ?
C45 N9 C11 N25 77(3) . . . . ?
C45 N9 C11 C10 -167(2) . . . . ?
C45 N20 C62 O30 7(4) . . . . ?
C45 N20 C62 N30 -173(2) . . . . ?
C45 N20 C29 N22 -74(3) . . . . ?
C45 N20 C29 C15 174(2) . . . . ?
C28 N4 C3 N12 -106(3) . . . . ?
C28 N4 C10 N5 121(2) . . . . ?
C28 N4 C10 C11 8(3) . . . . ?
C28 N9 C11 N25 -112(3) . . . . ?
C28 N9 C11 C10 4(3) . . . . ?
N9 C45 N20 C62 -112(3) . . . . ?
N9 C45 N20 C29 87(3) . . . . ?
N9 C11 C10 N4 -7(3) . . . . ?
N9 C11 C10 N5 -123(2) . . . . ?
C17 N12 C13 O32 -173(3) . . . . ?
C17 N12 C13 N7 4(4) . . . . ?
C17 N12 C3 N4 -84(3) . . . . ?
C3 N12 C13 O32 -2(5) . . . . ?
C3 N12 C13 N7 175(2) . . . . ?
C3 N12 C17 N21 77(4) . . . . ?
C3 N12 C17 C16 -175(3) . . . . ?
C3 N4 C28 O31 1(4) . . . . ?
C3 N4 C28 N9 -172(2) . . . . ?
C3 N4 C10 N5 -73(3) . . . . ?
C3 N4 C10 C11 174(2) . . . . ?
N20 C45 N9 C28 105(3) . . . . ?
N20 C45 N9 C11 -85(3) . . . . ?
N20 C29 C15 N30 -7(3) . . . . ?
N20 C29 C15 N67 118(3) . . . . ?
C62 N30 C31 N24 103(3) . . . . ?
C62 N30 C15 N67 -117(3) . . . . ?
C62 N30 C15 C29 1(3) . . . . ?
C62 N20 C29 N22 124(3) . . . . ?
C62 N20 C29 C15 11(3) . . . . ?
N24 C37 N44 C38 72(4) . . . . ?
N24 C37 N44 C54 -108(3) . . . . ?
N24 C37 C68 N69 -6(3) . . . . ?
N24 C37 C68 N51 116(2) . . . . ?
N25 C11 C10 N4 116(2) . . . . ?
N25 C11 C10 N5 0(3) . . . . ?
N26 C66 N7 C13 -99(4) . . . . ?
N26 C66 N7 C16 82(4) . . . . ?
N26 C43 C52 N70 -122(3) . . . . ?
N26 C43 C52 N47 3(3) . . . . ?
N5 C2 N21 C17 88(3) . . . . ?
N5 C2 N21 C32 -106(3) . . . . ?
C32 N23 C42 N40 118(3) . . . . ?
C32 N23 C16 C17 -7(3) . . . . ?
C32 N23 C16 N7 -120(3) . . . . ?
C66 N26 C43 N40 79(4) . . . . ?
C66 N26 C43 C52 -168(3) . . . . ?
C66 N26 C36 N47 169(3) . . . . ?
C66 N26 C36 O27 -11(6) . . . . ?
C66 N7 C16 C17 177(3) . . . . ?
C66 N7 C16 N23 -71(4) . . . . ?
C31 N30 C62 O30 2(5) . . . . ?
C31 N30 C62 N20 -177(2) . . . . ?
C31 N30 C15 N67 66(4) . . . . ?
C31 N30 C15 C29 -177(3) . . . . ?
C31 N24 C37 N44 -77(3) . . . . ?
C31 N24 C37 C68 172(2) . . . . ?
C31 N24 C27 N69 -172(3) . . . . ?
C31 N24 C27 O29 14(5) . . . . ?
N23 C32 N21 C17 -12(4) . . . . ?
N23 C32 N21 C2 -179(2) . . . . ?
C2 N5 C10 N4 72(4) . . . . ?
C2 N5 C10 C11 -175(3) . . . . ?
C2 N5 C14 N25 177(3) . . . . ?
C2 N5 C14 O37 -5(5) . . . . ?
C11 N25 C49 N22 88(3) . . . . ?
C11 N25 C14 N5 -5(3) . . . . ?
C11 N25 C14 O37 177(3) . . . . ?
N21 C17 C16 N23 0(3) . . . . ?
N21 C17 C16 N7 124(3) . . . . ?
N21 C32 N23 C42 169(3) . . . . ?
N21 C32 N23 C16 11(3) . . . . ?
N40 C43 C52 N70 0(3) . . . . ?
N40 C43 C52 N47 125(2) . . . . ?
C37 N24 C31 N30 88(3) . . . . ?
C37 N24 C27 N69 -14(4) . . . . ?
C37 N24 C27 O29 172(3) . . . . ?
C37 N44 C54 N51 2(4) . . . . ?
C37 N44 C54 O35 -174(3) . . . . ?
C38 N44 C54 N51 -178(3) . . . . ?
C38 N44 C54 O35 6(5) . . . . ?
C38 N67 C5 N22 -172(3) . . . . ?
C38 N67 C5 O36 10(5) . . . . ?
C38 N67 C15 N30 -78(4) . . . . ?
C38 N67 C15 C29 167(3) . . . . ?
N69 C72 N19 C03Z -112(3) . . . . ?
N69 C72 N19 C12 92(3) . . . . ?
N44 C37 C68 N69 -130(3) . . . . ?
N44 C37 C68 N51 -8(3) . . . . ?
N44 C38 N67 C5 -108(3) . . . . ?
N44 C38 N67 C15 95(3) . . . . ?
C43 N26 C66 N7 -92(3) . . . . ?
C43 N26 C36 N47 7(4) . . . . ?
C43 N26 C36 O27 -173(3) . . . . ?
C43 N40 C42 N23 81(4) . . . . ?
C43 N40 C48 O33 172(3) . . . . ?
C43 N40 C48 N70 -5(3) . . . . ?
N47 C55 N46 C03Z 113(3) . . . . ?
N47 C55 N46 C35 -84(4) . . . . ?
N22 C29 C15 N30 -126(2) . . . . ?
N22 C29 C15 N67 -1(3) . . . . ?
N67 C38 N44 C37 -84(4) . . . . ?
N67 C38 N44 C54 96(4) . . . . ?
C42 N23 C16 C17 -163(3) . . . . ?
C42 N23 C16 N7 84(4) . . . . ?
C42 N40 C43 N26 -74(4) . . . . ?
C42 N40 C43 C52 173(3) . . . . ?
C42 N40 C48 O33 2(5) . . . . ?
C42 N40 C48 N70 -176(2) . . . . ?
C36 N26 C66 N7 107(4) . . . . ?
C36 N26 C43 N40 -119(3) . . . . ?
C36 N26 C43 C52 -6(4) . . . . ?
C36 N47 C52 N70 119(3) . . . . ?
C36 N47 C52 C43 1(3) . . . . ?
C36 N47 C55 N46 -109(3) . . . . ?
O38 C32 N23 C42 -18(5) . . . . ?
O38 C32 N23 C16 -176(3) . . . . ?
O38 C32 N21 C17 175(3) . . . . ?
O38 C32 N21 C2 8(5) . . . . ?
C27 N24 C31 N30 -115(3) . . . . ?
C27 N24 C37 N44 123(3) . . . . ?
C27 N24 C37 C68 12(3) . . . . ?
C27 N69 C68 C37 -1(3) . . . . ?
C27 N69 C68 N51 -113(3) . . . . ?
C27 N69 C72 N19 105(3) . . . . ?
C10 N4 C28 O31 168(2) . . . . ?
C10 N4 C28 N9 -6(3) . . . . ?
C10 N4 C3 N12 90(3) . . . . ?
C10 N5 C2 N21 -87(4) . . . . ?
C10 N5 C14 N25 5(3) . . . . ?
C10 N5 C14 O37 -177(3) . . . . ?
C52 N70 C48 O33 -172(3) . . . . ?
C52 N70 C48 N40 5(3) . . . . ?
C52 N70 C60 N75 -84(4) . . . . ?
C52 N47 C36 N26 -4(3) . . . . ?
C52 N47 C36 O27 175(3) . . . . ?
C52 N47 C55 N46 76(4) . . . . ?
C29 N20 C62 O30 170(3) . . . . ?
C29 N20 C62 N30 -11(3) . . . . ?
C29 N22 C5 N67 10(3) . . . . ?
C29 N22 C5 O36 -172(3) . . . . ?
C29 N22 C49 N25 -89(3) . . . . ?
C57 N81 C00S O45 173(3) . . . . ?
C57 N81 C00S N80 -8(3) . . . . ?
C57 N81 C03R N82 86(3) . . . . ?
C57 C02R N80 C00S 0(3) . . . . ?
C57 C02R N80 C05L -172(2) . . . . ?
C57 N042 C23 N94 -95(3) . . . . ?
C58 C04D C05N C051 179(3) . . . . ?
C58 N1 C41 C39 -171(3) . . . . ?
C58 N1 C59 C77 173(3) . . . . ?
C56 N82 C03R N81 -97(3) . . . . ?
C56 N82 C04Y O44 -169(3) . . . . ?
C56 N82 C04Y N83 15(3) . . . . ?
C56 C02D N83 C02I 168(2) . . . . ?
C56 C02D N83 C04Y 1(3) . . . . ?
C56 N94 C060 N95 -2(3) . . . . ?
C56 N94 C060 O50 175(3) . . . . ?
C56 N94 C23 N042 90(3) . . . . ?
C59 N1 C41 C39 3(5) . . . . ?
C59 N1 C58 C04D 149(3) . . . . ?
N51 C74 N34 C12 -84(3) . . . . ?
N51 C74 N34 C9 106(3) . . . . ?
N75 C35 C12 N34 -1(3) . . . . ?
N75 C35 C12 N19 119(2) . . . . ?
C74 N51 C54 N44 -165(3) . . . . ?
C74 N51 C54 O35 11(5) . . . . ?
C74 N51 C68 C37 167(3) . . . . ?
C74 N51 C68 N69 -82(3) . . . . ?
C74 N34 C12 C35 -177(2) . . . . ?
C74 N34 C12 N19 72(4) . . . . ?
C74 N34 C9 N75 -177(2) . . . . ?
C74 N34 C9 O34 -6(4) . . . . ?
C48 N40 C43 N26 116(3) . . . . ?
C48 N40 C43 C52 4(3) . . . . ?
C48 N40 C42 N23 -111(3) . . . . ?
C48 N70 C52 C43 -3(3) . . . . ?
C48 N70 C52 N47 -121(3) . . . . ?
C48 N70 C60 N75 108(3) . . . . ?
C54 N51 C74 N34 -110(3) . . . . ?
C54 N51 C68 C37 10(3) . . . . ?
C54 N51 C68 N69 121(3) . . . . ?
C60 N70 C52 C43 -172(3) . . . . ?
C60 N70 C52 N47 71(4) . . . . ?
C60 N70 C48 O33 -2(4) . . . . ?
C60 N70 C48 N40 176(2) . . . . ?
C60 N75 C35 N46 -80(3) . . . . ?
C60 N75 C35 C12 169(2) . . . . ?
C60 N75 C9 O34 16(4) . . . . ?
C60 N75 C9 N34 -173(2) . . . . ?
C5 N22 C29 N20 -121(3) . . . . ?
C5 N22 C29 C15 -5(3) . . . . ?
C5 N22 C49 N25 113(3) . . . . ?
C5 N67 C15 N30 122(3) . . . . ?
C5 N67 C15 C29 7(4) . . . . ?
C68 C37 N44 C38 -177(3) . . . . ?
C68 C37 N44 C54 4(3) . . . . ?
C68 N69 C27 N24 9(4) . . . . ?
C68 N69 C27 O29 -176(3) . . . . ?
C68 N69 C72 N19 -78(4) . . . . ?
C68 N51 C74 N34 95(3) . . . . ?
C68 N51 C54 N44 -8(4) . . . . ?
C68 N51 C54 O35 168(3) . . . . ?
C15 N30 C62 O30 -175(3) . . . . ?
C15 N30 C62 N20 6(3) . . . . ?
C15 N30 C31 N24 -80(4) . . . . ?
C15 N67 C5 N22 -11(4) . . . . ?
C15 N67 C5 O36 171(3) . . . . ?
C49 N25 C11 N9 -78(4) . . . . ?
C49 N25 C11 C10 167(3) . . . . ?
C49 N25 C14 N5 -169(3) . . . . ?
C49 N25 C14 O37 13(4) . . . . ?
C49 N22 C29 N20 78(4) . . . . ?
C49 N22 C29 C15 -167(3) . . . . ?
C49 N22 C5 N67 171(3) . . . . ?
C49 N22 C5 O36 -11(5) . . . . ?
C55 N47 C36 N26 180(3) . . . . ?
C55 N47 C36 O27 0(5) . . . . ?
C55 N47 C52 N70 -65(4) . . . . ?
C55 N47 C52 C43 176(3) . . . . ?
C55 N46 C35 N75 83(4) . . . . ?
C55 N46 C35 C12 -167(3) . . . . ?
C72 N69 C27 N24 -173(3) . . . . ?
C72 N69 C27 O29 1(5) . . . . ?
C72 N69 C68 C37 -178(3) . . . . ?
C72 N69 C68 N51 70(4) . . . . ?
C16 C17 N21 C32 8(3) . . . . ?
C16 C17 N21 C2 173(2) . . . . ?
C16 N23 C42 N40 -87(4) . . . . ?
C14 N25 C11 N9 118(3) . . . . ?
C14 N25 C11 C10 3(3) . . . . ?
C14 N25 C49 N22 -109(3) . . . . ?
C14 N5 C2 N21 102(3) . . . . ?
C14 N5 C10 N4 -116(3) . . . . ?
C14 N5 C10 C11 -3(3) . . . . ?
N34 C12 N19 C03Z 118(3) . . . . ?
N34 C12 N19 C72 -85(3) . . . . ?
N46 C03Z N19 C72 -166(2) . . . . ?
N46 C03Z N19 C12 -8(3) . . . . ?
N46 C35 C12 N34 -122(3) . . . . ?
N46 C35 C12 N19 -1(3) . . . . ?
C35 N75 C60 N70 82(3) . . . . ?
C35 N75 C9 O34 177(3) . . . . ?
C35 N75 C9 N34 -13(3) . . . . ?
C35 C12 N19 C03Z 6(3) . . . . ?
C35 C12 N19 C72 163(2) . . . . ?
C12 N34 C9 N75 11(3) . . . . ?
C12 N34 C9 O34 -178(3) . . . . ?
N19 C03Z N46 C55 172(3) . . . . ?
N19 C03Z N46 C35 8(4) . . . . ?
O28 C03Z N46 C55 -5(5) . . . . ?
O28 C03Z N46 C35 -169(3) . . . . ?
O28 C03Z N19 C72 11(5) . . . . ?
O28 C03Z N19 C12 168(3) . . . . ?
C7 C39 C41 N1 174(3) . . . . ?
C7 C39 C50 C77 -180(4) . . . . ?
C9 N75 C60 N70 -118(3) . . . . ?
C9 N75 C35 N46 120(3) . . . . ?
C9 N75 C35 C12 9(3) . . . . ?
C9 N34 C12 C35 -6(3) . . . . ?
C9 N34 C12 N19 -117(3) . . . . ?
C19 C21 C20 N3 -177(4) . . . . ?
C24 C21 C20 N3 2(6) . . . . ?
O21 S2 O18 U3 -114.9(13) . . . . ?
O21 S2 O19 U3 112.5(14) . . . . ?
C22 N3 C20 C21 -4(7) . . . . ?
C22 N3 C18 C26 -65(6) . . . . ?
O39 C19 C21 C24 165(4) . . . . ?
O39 C19 C21 C20 -16(6) . . . . ?
C21 C24 C25 C22 9(5) . . . . ?
C20 N3 C22 C25 10(6) . . . . ?
C20 N3 C18 C26 115(5) . . . . ?
C25 C24 C21 C19 174(4) . . . . ?
C25 C24 C21 C20 -5(6) . . . . ?
N6 C51 C63 C61 -5(4) . . . . ?
N6 C51 C63 C46 -177(3) . . . . ?
N6 C47 C53 C61 9(5) . . . . ?
C33 C30 C26 C18 -176(4) . . . . ?
C34 C40 C44 N6 -175(3) . . . . ?
C34 C33 C30 C26 -170(3) . . . . ?
C44 N6 C51 C63 -176(3) . . . . ?
C44 N6 C47 C53 174(3) . . . . ?
C44 C40 C34 C33 -168(3) . . . . ?
C30 C33 C34 C40 -168(4) . . . . ?
C30 C26 C18 N3 -172(3) . . . . ?
C51 N6 C44 C40 99(3) . . . . ?
C51 N6 C47 C53 -8(5) . . . . ?
C51 C63 C61 C53 7(4) . . . . ?
C51 C63 C46 O22 176(3) . . . . ?
C51 C63 C46 O14 -7(4) . . . . ?
C47 N6 C44 C40 -82(4) . . . . ?
C47 N6 C51 C63 6(5) . . . . ?
C63 C61 C53 C47 -9(5) . . . . ?
C63 C46 O14 U2 135(4) . . . 2_664 ?
C61 C63 C46 O22 5(4) . . . . ?
C61 C63 C46 O14 -179(3) . . . . ?
C4 N89 C06C N76 -77(4) . . . . ?
C4 N89 C06C C05U 172(3) . . . . ?
C4 N89 C06H N90 -172(2) . . . . ?
C4 N89 C06H O47 10(5) . . . . ?
C4 N88 C03M O46 6(4) . . . . ?
C4 N88 C03M N98 -176(3) . . . . ?
C4 N88 C07E N87 75(4) . . . . ?
C4 N88 C07E C048 178(3) . . . . ?
C18 N3 C22 C25 -170(3) . . . . ?
C18 N3 C20 C21 175(4) . . . . ?
O22 C46 O14 U2 -48(7) . . . 2_664 ?
C46 C63 C61 C53 179(3) . . . . ?
C23 N94 C060 N95 180(2) . . . . ?
C23 N94 C060 O50 -2(5) . . . . ?
C23 N94 C56 N82 -74(3) . . . . ?
C23 N94 C56 C02D 179(3) . . . . ?
C23 N042 C57 N81 85(3) . . . . ?
C23 N042 C57 C02R -169(2) . . . . ?

_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 0.000 -0.495 -0.250 1052.4 261.0 ?
2 -0.500 -0.889 0.250 1052.4 261.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.542(14)
2 0.458(14)
# start Validation Reply Form
_vrf_PLAT976_URCP4               
;
PROBLEM: Check Calcd Resid. Dens.  0.57A   From O1             -2.01 eA-3    
RESPONSE: This is alert is caused by the disordered structure of solvent.
;
# end Validation Reply Form

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT342_URCP4               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04455 Ang    
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT430_URCP4               
;
PROBLEM: Short Inter D...A Contact  O12      ..O51      .       2.74 Ang.  
                                                      x,y,z  =      1_555 Check     
RESPONSE: This alert is due to the existence of hydrogen bonds between
this molecules.
;
# 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_URCP1
_database_code_depnum_ccdc_archive 'CCDC 2105869'
loop_
_audit_author_name
_audit_author_address
'Feize Li'
;Sichuan University
China
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.10.14 svn.r9718050b for OlexSys, GUI svn.r6225)
;
_chemical_formula_moiety         
'C19 H22 N3.733 O15.198 U2, C36 H36 N24 O12, 2(H2 O), 0.267(Br), 0.5[H2O]'
_chemical_formula_sum            'Br0.27 C55 H62 N27.74 O29.21 U2 '
_chemical_formula_weight         2085.334
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
U -10.21193 10.40538 36.02280 23.41280 14.94910 4.18800 0.52930 3.32530
16.09270 100.61300 13.39660
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   18.3214(7)
_cell_length_b                   17.8962(7)
_cell_length_c                   22.4009(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.982(3)
_cell_angle_gamma                90
_cell_volume                     6710.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    292.36
_cell_measurement_theta_max      33.32
_cell_measurement_theta_min      2.96
_exptl_absorpt_coefficient_mu    5.097
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.7195.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       block
_exptl_crystal_F_000             4052.2
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79808
_diffrn_reflns_point_group_measured_fraction_full 0.9953
_diffrn_reflns_point_group_measured_fraction_max 0.9957
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_temperature      292.36
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                12988
_reflns_number_total             15363
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.8214
_refine_diff_density_min         -1.0035
_refine_diff_density_rms         0.1315
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.048(3)
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             6.9031
_refine_ls_goodness_of_fit_ref   1.0459
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         15363
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.0444
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+5.4322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0626
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C7 \\sim C9B-C8 \\sim C9B-C10A \\sim C11-C10A \\sim C12-C11 \\sim C13-C12
 with sigma of 0.01
 O30-N1 \\sim O28-N1 \\sim O29-N1
 with sigma of 0.01
3. Restrained planarity
 N1, O28, O29, O30
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9B) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) = Uanis(Br1)
5. Rigid body (RIGU) restrains
 C9B, C9A, C10A, C11, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Br1)=1-FVAR(1)
 Sof(N1)=Sof(O28)=Sof(O29)=Sof(O30)=FVAR(1)
 Fixed Sof: H12c(0.5) H12d(0.5) H12a(0.5) H12b(0.5) C9B(0.5) H9Ba(0.5)
 H9Bb(0.5) H8aa(0.5) H8ab(0.5) H8bc(0.5) H8bd(0.5) C11(0.5) H11a(0.5) H11b(0.5)
 C10A(0.5) H10a(0.5) H10b(0.5) C10(0.5) H10c(0.5) H10d(0.5) C9(0.5) H9a(0.5)
 H9b(0.5) C9A(0.5) H9Aa(0.5) H9Ab(0.5)
7.a Riding coordinates:
 O27(H27c,H27d)
7.b Free rotating group:
 O26(H26a,H26b)
7.c Ternary CH refined with riding coordinates:
 C32(H32), C43(H43), C40(H40), C35(H35), C37(H37), C34(H34), C41(H41),
 C36(H36), C38(H38), C39(H39), C33(H33), C42(H42)
7.d Secondary CH2 refined with riding coordinates:
 C52(H52a,H52b), C13(H13a,H13b), C50(H50a,H50b), C12(H12c,H12d), C12(H12a,
 H12b), C9B(H9Ba,H9Bb), C8(H8aa,H8ab), C8(H8bc,H8bd), C48(H48a,H48b), C25(H25a,
 H25b), C29(H29a,H29b), C31(H31a,H31b), C23(H23a,H23b), C21(H21a,H21b), C7(H7a,
 H7b), C27(H27a,H27b), C44(H44a,H44b), C54(H54a,H54b), C46(H46a,H46b), C11(H11a,
 H11b), C10A(H10a,H10b), C10(H10c,H10d), C9(H9a,H9b), C9A(H9Aa,H9Ab)
7.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C15(H15), C16(H16), C17(H17), C6(H6), C14(H14), C5(H5), C3(H3)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
U1 U 0.543995(14) 0.654929(10) 0.665644(12) 0.02432(7) Uani 1.000000 . . .
N28 N 0.3517(3) 0.7537(3) 0.3713(2) 0.0445(13) Uani 1.000000 . . .
O3 O 0.5269(2) 0.58698(17) 0.57156(17) 0.0321(8) Uani 1.000000 . . .
C52 C 0.3044(4) -0.0685(3) 0.5253(3) 0.0364(14) Uani 1.000000 . . .
H52a H 0.2549(4) -0.0913(3) 0.4958(3) 0.0437(17) Uiso 1.000000 R . .
H52b H 0.3295(4) -0.1024(3) 0.5617(3) 0.0437(17) Uiso 1.000000 R . .
U2 U 0.453462(14) 0.656310(10) 0.479645(12) 0.02533(7) Uani 1.000000 . . .
C1 C 0.4996(4) 0.5294(3) 0.3828(3) 0.0382(13) Uani 1.000000 . . .
O4 O 0.4533(2) 0.71715(18) 0.57048(16) 0.0302(8) Uani 1.000000 . . .
C53 C 0.4320(3) -0.0865(3) 0.5146(3) 0.0336(12) Uani 1.000000 . . .
O6 O 0.3659(2) 0.6062(2) 0.47011(19) 0.0468(10) Uani 1.000000 . . .
O20 O 0.6711(3) -0.0604(3) 0.5953(2) 0.0518(13) Uani 1.000000 . . .
C4 C 0.4763(4) 0.4055(3) 0.3249(3) 0.0381(13) Uani 1.000000 . . .
H4 H 0.4914(4) 0.4269(3) 0.2937(3) 0.0457(15) Uiso 1.000000 R . .
O13 O 0.5977(3) -0.2775(2) 0.7742(2) 0.0429(11) Uani 1.000000 . . .
O5 O 0.5369(2) 0.7098(2) 0.48498(18) 0.0380(9) Uani 1.000000 . . .
N22 N 0.5870(3) 0.2900(3) 0.7720(2) 0.0313(12) Uani 1.000000 . . .
C15 C 0.5582(4) -0.0831(3) 0.7292(3) 0.0331(12) Uani 1.000000 . . .
H15 H 0.5071(4) -0.0882(3) 0.6965(3) 0.0397(14) Uiso 1.000000 R . .
O11 O 0.5273(4) 0.5557(2) 0.3470(3) 0.0756(17) Uani 1.000000 . . .
O7 O 0.4882(3) 0.5635(2) 0.4272(2) 0.0618(14) Uani 1.000000 . . .
N3 N 0.5933(3) -0.0159(3) 0.7426(2) 0.0327(11) Uani 1.000000 . . .
O16 O 0.2347(3) 0.2231(3) 0.4439(2) 0.0401(11) Uani 1.000000 . . .
O25 O 0.6573(3) 0.1794(2) 0.79869(18) 0.0395(10) Uani 1.000000 . . .
C16 C 0.7079(4) -0.0666(4) 0.8250(3) 0.0515(16) Uani 1.000000 . . .
H16 H 0.7588(4) -0.0602(4) 0.8576(3) 0.062(2) Uiso 1.000000 R . .
O15 O 0.5229(2) 0.42270(18) 0.58184(17) 0.0355(9) Uani 1.000000 . . .
C18 C 0.5982(4) -0.1449(3) 0.7641(2) 0.0338(12) Uani 1.000000 . . .
O14 O 0.3231(2) 0.3697(2) 0.55806(18) 0.0335(9) Uani 1.000000 . . .
O17 O 0.6242(3) 0.3254(2) 0.4923(2) 0.0441(11) Uani 1.000000 . . .
O19 O 0.3452(2) 0.1351(2) 0.35936(19) 0.0375(9) Uani 1.000000 . . .
N19 N 0.7661(3) 0.1331(3) 0.6146(3) 0.0444(13) Uani 1.000000 . . .
N20 N 0.7643(4) 0.2157(3) 0.6874(3) 0.0403(14) Uani 1.000000 . . .
N17 N 0.5961(3) -0.0381(3) 0.4857(3) 0.0425(13) Uani 1.000000 . . .
N6 N 0.2299(3) 0.1797(3) 0.5396(2) 0.0314(11) Uani 1.000000 . . .
N7 N 0.2911(3) 0.2788(3) 0.6167(2) 0.0302(10) Uani 1.000000 . . .
O18 O 0.5342(3) 0.1809(2) 0.3765(2) 0.0490(12) Uani 1.000000 . . .
C32 C 0.7772(4) 0.2033(3) 0.5883(3) 0.0415(16) Uani 1.000000 . . .
H32 H 0.8283(4) 0.2046(3) 0.5840(3) 0.0497(19) Uiso 1.000000 R . .
C43 C 0.6799(4) 0.0520(3) 0.4694(3) 0.0402(13) Uani 1.000000 . . .
H43 H 0.7230(4) 0.0413(3) 0.4554(3) 0.0483(16) Uiso 1.000000 R . .
C40 C 0.3270(3) -0.0392(3) 0.4235(3) 0.0345(12) Uani 1.000000 . . .
H40 H 0.2821(3) -0.0707(3) 0.3960(3) 0.0414(14) Uiso 1.000000 R . .
N2 N 0.4314(3) 0.3420(2) 0.4145(2) 0.0274(10) Uani 1.000000 . . .
O24 O 0.4644(2) 0.1289(2) 0.77828(19) 0.0367(9) Uani 1.000000 . . .
N9 N 0.5322(3) 0.3841(2) 0.6833(2) 0.0275(9) Uani 1.000000 . . .
C35 C 0.5959(4) 0.3623(3) 0.7438(3) 0.0303(13) Uani 1.000000 . . .
H35 H 0.6066(4) 0.4021(3) 0.7763(3) 0.0364(16) Uiso 1.000000 R . .
N18 N 0.7027(3) 0.0323(3) 0.5370(3) 0.0422(15) Uani 1.000000 . . .
C45 C 0.7640(4) 0.1404(4) 0.6747(4) 0.0381(16) Uani 1.000000 . . .
O23 O 0.3696(2) -0.0183(2) 0.65854(19) 0.0382(10) Uani 1.000000 . . .
O21 O 0.7619(3) 0.0905(2) 0.7113(3) 0.0497(13) Uani 1.000000 . . .
O22 O 0.4670(2) -0.1172(2) 0.5680(2) 0.0462(11) Uani 1.000000 . . .
C13 C 0.5515(4) 0.0496(3) 0.7009(3) 0.0437(15) Uani 1.000000 D . .
H13a H 0.4947(4) 0.0465(3) 0.6899(3) 0.0525(18) Uiso 1.000000 R . .
H13b H 0.5715(4) 0.0956(3) 0.7249(3) 0.0525(18) Uiso 1.000000 R . .
C50 C 0.3016(4) 0.1155(3) 0.6871(3) 0.0338(12) Uani 1.000000 . . .
H50a H 0.3285(4) 0.0785(3) 0.7204(3) 0.0406(15) Uiso 1.000000 R . .
H50b H 0.2517(4) 0.1282(3) 0.6901(3) 0.0406(15) Uiso 1.000000 R . .
C12 C 0.5660(5) 0.0497(4) 0.6391(3) 0.0578(18) Uani 1.000000 D U .
H12c H 0.5635(5) -0.0017(4) 0.6246(3) 0.069(2) Uiso 0.500000 R . 2
H12d H 0.6202(5) 0.0670(4) 0.6504(3) 0.069(2) Uiso 0.500000 R . 2
H12a H 0.5366(5) 0.0092(4) 0.6107(3) 0.069(2) Uiso 0.500000 R . 1
H12b H 0.6224(5) 0.0425(4) 0.6497(3) 0.069(2) Uiso 0.500000 R . 1
O12 O 0.4953(2) -0.2257(2) 0.69462(18) 0.0408(9) Uani 1.000000 . . .
C37 C 0.3174(3) 0.2564(3) 0.6851(2) 0.0300(11) Uani 1.000000 . . .
H37 H 0.2756(3) 0.2646(3) 0.7011(2) 0.0360(13) Uiso 1.000000 R . .
O2 O 0.4664(2) 0.6038(2) 0.67528(19) 0.0403(9) Uani 1.000000 . . .
C20 C 0.6754(4) 0.2907(3) 0.5354(3) 0.0342(13) Uani 1.000000 . . .
C9B C 0.4372(13) 0.2146(9) 0.5499(9) 0.062(6) Uani 0.500000 D U 1
H9Ba H 0.4553(13) 0.2492(9) 0.5863(9) 0.074(7) Uiso 0.500000 R . 1
H9Bb H 0.3794(13) 0.2189(9) 0.5301(9) 0.074(7) Uiso 0.500000 R . 1
O1 O 0.6226(2) 0.70531(18) 0.65682(17) 0.0329(8) Uani 1.000000 . . .
N24 N 0.3507(3) 0.1814(3) 0.7003(2) 0.0329(10) Uani 1.000000 . . .
C19 C 0.5604(4) -0.2199(3) 0.7444(3) 0.0367(12) Uani 1.000000 . . .
O10 O 0.3103(3) 0.7955(3) 0.3271(2) 0.0687(15) Uani 1.000000 . . .
O8 O 0.3828(3) 0.6949(3) 0.3621(2) 0.0539(13) Uani 1.000000 . . .
C8 C 0.4633(4) 0.2479(4) 0.5022(3) 0.0495(16) Uani 1.000000 D . .
H8aa H 0.5158(4) 0.2697(4) 0.5248(3) 0.0594(19) Uiso 0.500000 R . 1
H8ab H 0.4672(4) 0.2092(4) 0.4733(3) 0.0594(19) Uiso 0.500000 R . 1
H8bc H 0.4563(4) 0.2031(4) 0.4759(3) 0.0594(19) Uiso 0.500000 R . 2
H8bd H 0.5177(4) 0.2653(4) 0.5149(3) 0.0594(19) Uiso 0.500000 R . 2
O9 O 0.3656(3) 0.7687(2) 0.43068(19) 0.0489(11) Uani 1.000000 . . .
C17 C 0.6740(4) -0.1361(3) 0.8120(3) 0.0442(14) Uani 1.000000 . . .
H17 H 0.7022(4) -0.1774(3) 0.8353(3) 0.0531(17) Uiso 1.000000 R . .
N23 N 0.4540(3) 0.2546(2) 0.7550(2) 0.0314(10) Uani 1.000000 . . .
N15 N 0.4119(3) 0.0222(2) 0.3842(2) 0.0326(10) Uani 1.000000 . . .
N5 N 0.2346(3) 0.0985(3) 0.4663(2) 0.0346(11) Uani 1.000000 . . .
C51 C 0.3187(4) 0.0186(3) 0.6154(3) 0.0302(14) Uani 1.000000 . . .
C34 C 0.6680(3) 0.3512(2) 0.7272(2) 0.0312(11) Uani 1.000000 . . .
H34 H 0.7120(3) 0.3847(2) 0.7528(2) 0.0375(14) Uiso 1.000000 R . .
N10 N 0.6370(3) 0.3683(2) 0.6582(2) 0.0295(9) Uani 1.000000 . . .
C41 C 0.4008(4) -0.0505(3) 0.4070(3) 0.0340(13) Uani 1.000000 . . .
H41 H 0.3907(4) -0.0887(3) 0.3732(3) 0.0408(16) Uiso 1.000000 R . .
C49 C 0.4276(3) 0.1826(3) 0.7479(3) 0.0276(12) Uani 1.000000 . . .
C26 C 0.2335(4) 0.1727(3) 0.4789(3) 0.0318(13) Uani 1.000000 . . .
C6 C 0.4333(3) 0.3014(3) 0.3660(3) 0.0324(14) Uani 1.000000 . . .
H6 H 0.4196(3) 0.2510(3) 0.3633(3) 0.0389(16) Uiso 1.000000 R . .
C36 C 0.3914(3) 0.3080(3) 0.7209(2) 0.0275(10) Uani 1.000000 . . .
H36 H 0.3823(3) 0.3421(3) 0.7514(2) 0.0330(13) Uiso 1.000000 R . .
N14 N 0.5440(3) 0.0544(2) 0.3969(2) 0.0393(11) Uani 1.000000 . . .
N4 N 0.3085(3) 0.0396(2) 0.4106(2) 0.0318(10) Uani 1.000000 . . .
N27 N 0.3558(3) -0.0604(2) 0.4918(2) 0.0329(10) Uani 1.000000 . . .
C48 C 0.5337(3) 0.2753(3) 0.8018(2) 0.0300(11) Uani 1.000000 . . .
H48a H 0.5552(3) 0.2351(3) 0.8331(2) 0.0360(13) Uiso 1.000000 R . .
H48b H 0.5299(3) 0.3194(3) 0.8255(2) 0.0360(13) Uiso 1.000000 R . .
C25 C 0.2194(3) 0.2508(3) 0.5645(2) 0.0317(11) Uani 1.000000 . . .
H25a H 0.2017(3) 0.2868(3) 0.5291(2) 0.0380(14) Uiso 1.000000 R . .
H25b H 0.1776(3) 0.2464(3) 0.5805(2) 0.0380(14) Uiso 1.000000 R . .
N8 N 0.3992(3) 0.3482(2) 0.6676(2) 0.0302(11) Uani 1.000000 . . .
N16 N 0.4618(3) -0.0742(2) 0.4688(2) 0.0380(11) Uani 1.000000 . . .
N11 N 0.7088(3) 0.3086(2) 0.6008(2) 0.0377(11) Uani 1.000000 . . .
C29 C 0.4654(4) 0.0352(3) 0.3528(3) 0.0402(13) Uani 1.000000 . . .
H29a H 0.4440(4) 0.0752(3) 0.3213(3) 0.0482(16) Uiso 1.000000 R . .
H29b H 0.4676(4) -0.0095(3) 0.3292(3) 0.0482(16) Uiso 1.000000 R . .
C31 C 0.6974(4) 0.1942(3) 0.4650(3) 0.0433(15) Uani 1.000000 . . .
H31a H 0.6708(4) 0.2312(3) 0.4315(3) 0.0519(17) Uiso 1.000000 R . .
H31b H 0.7482(4) 0.1825(3) 0.4633(3) 0.0519(17) Uiso 1.000000 R . .
C38 C 0.2181(3) 0.1072(3) 0.5646(3) 0.0324(12) Uani 1.000000 . . .
H38 H 0.1670(3) 0.1049(3) 0.5689(3) 0.0389(14) Uiso 1.000000 R . .
C28 C 0.3543(3) 0.0721(3) 0.3822(2) 0.0304(11) Uani 1.000000 . . .
C47 C 0.6456(3) 0.2410(3) 0.7739(2) 0.0310(12) Uani 1.000000 . . .
N12 N 0.7121(3) 0.2261(3) 0.5283(2) 0.0421(12) Uani 1.000000 . . .
C14 C 0.6666(4) -0.0072(3) 0.7899(3) 0.0433(14) Uani 1.000000 . . .
H14 H 0.6895(4) 0.0401(3) 0.7987(3) 0.0519(17) Uiso 1.000000 R . .
N26 N 0.2856(3) 0.0009(2) 0.5501(2) 0.0330(10) Uani 1.000000 . . .
C5 C 0.4549(4) 0.3316(3) 0.3201(3) 0.0397(13) Uani 1.000000 . . .
H5 H 0.4551(4) 0.3025(3) 0.2858(3) 0.0476(16) Uiso 1.000000 R . .
N13 N 0.6487(3) 0.1267(3) 0.4506(3) 0.0407(12) Uani 1.000000 . . .
C23 C 0.4547(3) 0.4086(2) 0.6770(2) 0.0293(11) Uani 1.000000 . . .
H23a H 0.4330(3) 0.4426(2) 0.6402(2) 0.0351(13) Uiso 1.000000 R . .
H23b H 0.4605(3) 0.4361(2) 0.7160(2) 0.0351(13) Uiso 1.000000 R . .
C21 C 0.6877(4) 0.3774(3) 0.6240(3) 0.0387(14) Uani 1.000000 . . .
H21a H 0.7365(4) 0.4022(3) 0.6528(3) 0.0465(16) Uiso 1.000000 R . .
H21b H 0.6611(4) 0.4100(3) 0.5869(3) 0.0465(16) Uiso 1.000000 R . .
O27 O 0.7853(6) -0.0653(5) 0.7217(4) 0.166(4) Uani 1.000000 . . .
H27c H 0.7816(6) -0.0503(5) 0.6846(4) 0.249(6) Uiso 1.000000 R . .
H27d H 0.8353(6) -0.0686(5) 0.7446(4) 0.249(6) Uiso 1.000000 R . .
C7 C 0.4072(3) 0.3058(3) 0.4633(3) 0.0370(12) Uani 1.000000 D . .
H7a H 0.3548(3) 0.2835(3) 0.4407(3) 0.0444(15) Uiso 1.000000 R . .
H7b H 0.4028(3) 0.3438(3) 0.4926(3) 0.0444(15) Uiso 1.000000 R . .
C39 C 0.2209(3) 0.0512(3) 0.5125(2) 0.0306(11) Uani 1.000000 . . .
H39 H 0.1703(3) 0.0241(3) 0.4918(2) 0.0368(14) Uiso 1.000000 R . .
C33 C 0.7755(3) 0.2609(3) 0.6388(3) 0.0410(14) Uani 1.000000 . . .
H33 H 0.8255(3) 0.2892(3) 0.6575(3) 0.0491(17) Uiso 1.000000 R . .
C3 C 0.4519(3) 0.4153(3) 0.4204(3) 0.0305(11) Uani 1.000000 . . .
H3 H 0.4500(3) 0.4433(3) 0.4547(3) 0.0366(13) Uiso 1.000000 R . .
C27 C 0.2340(3) 0.0721(3) 0.4051(3) 0.0332(13) Uani 1.000000 . . .
H27a H 0.2211(3) 0.1136(3) 0.3747(3) 0.0398(15) Uiso 1.000000 R . .
H27b H 0.1921(3) 0.0350(3) 0.3869(3) 0.0398(15) Uiso 1.000000 R . .
C44 C 0.7758(4) 0.0595(3) 0.5902(3) 0.0457(15) Uani 1.000000 . . .
H44a H 0.8181(4) 0.0622(3) 0.5747(3) 0.0548(19) Uiso 1.000000 R . .
H44b H 0.7921(4) 0.0239(3) 0.6260(3) 0.0548(19) Uiso 1.000000 R . .
C54 C 0.5404(4) -0.0983(3) 0.4767(3) 0.0436(14) Uani 1.000000 . . .
H54a H 0.5618(4) -0.1313(3) 0.5142(3) 0.0523(17) Uiso 1.000000 R . .
H54b H 0.5357(4) -0.1267(3) 0.4385(3) 0.0523(17) Uiso 1.000000 R . .
N25 N 0.2841(3) 0.0832(2) 0.6239(2) 0.0318(10) Uani 1.000000 . . .
C22 C 0.5605(3) 0.3945(2) 0.6351(2) 0.0288(11) Uani 1.000000 . . .
N21 N 0.6894(3) 0.2729(2) 0.7437(2) 0.0347(10) Uani 1.000000 . . .
C55 C 0.6575(4) -0.0254(3) 0.5448(3) 0.0443(15) Uani 1.000000 . . .
C24 C 0.3358(3) 0.3353(3) 0.6092(3) 0.0284(11) Uani 1.000000 . . .
C2 C 0.4754(3) 0.4482(2) 0.3757(2) 0.0293(11) Uani 1.000000 . . .
C42 C 0.6061(3) 0.0013(3) 0.4332(3) 0.0378(13) Uani 1.000000 . . .
H42 H 0.6163(3) -0.0336(3) 0.4038(3) 0.0453(15) Uiso 1.000000 R . .
C30 C 0.5708(4) 0.1265(3) 0.4053(3) 0.0391(13) Uani 1.000000 . . .
N1 N 0.6715(6) 0.5451(5) 0.7429(6) 0.0390(11) Uani 0.735(4) D . 1
C46 C 0.7646(3) 0.2432(3) 0.7483(3) 0.0416(14) Uani 1.000000 . . .
H46a H 0.7801(3) 0.2026(3) 0.7798(3) 0.0499(17) Uiso 1.000000 R . .
H46b H 0.8048(3) 0.2820(3) 0.7650(3) 0.0499(17) Uiso 1.000000 R . .
O26 O 0.2365(3) 0.4000(3) 0.4208(2) 0.0712(16) Uani 1.000000 . . .
H26a H 0.274(3) 0.383(5) 0.412(4) 0.107(2) Uiso 1.000000 G . .
H26b H 0.255(4) 0.399(5) 0.4623(4) 0.107(2) Uiso 1.000000 G . .
C11 C 0.5128(9) 0.0942(6) 0.5833(7) 0.062(4) Uani 0.500000 D U 2
H11a H 0.5332(9) 0.0958(6) 0.5496(7) 0.074(4) Uiso 0.500000 R . 2
H11b H 0.4598(9) 0.0723(6) 0.5649(7) 0.074(4) Uiso 0.500000 R . 2
O28 O 0.6359(3) 0.5410(3) 0.6822(2) 0.0427(14) Uani 0.735(4) D . 1
O29 O 0.7316(4) 0.5081(3) 0.7737(3) 0.0585(18) Uani 0.735(4) D . 1
O30 O 0.6421(4) 0.5893(4) 0.7702(3) 0.0607(19) Uani 0.735(4) D . 1
Br1 Br 0.65291(18) 0.54710(16) 0.74282(18) 0.0390(11) Uani 0.265(4) . . 2
C10A C 0.4527(9) 0.1413(8) 0.5797(9) 0.071(4) Uani 0.500000 D U 1
H10a H 0.4360(9) 0.1396(8) 0.6156(9) 0.085(5) Uiso 0.500000 R . 1
H10b H 0.4230(9) 0.1037(8) 0.5479(9) 0.085(5) Uiso 0.500000 R . 1
C10 C 0.5093(9) 0.1759(8) 0.6093(6) 0.053(3) Uani 0.500000 . . 2
H10c H 0.4999(9) 0.1713(8) 0.6488(6) 0.063(4) Uiso 0.500000 R . 2
H10d H 0.5615(9) 0.1984(8) 0.6217(6) 0.063(4) Uiso 0.500000 R . 2
C9 C 0.5375(12) 0.1270(9) 0.6033(9) 0.071(4) Uani 0.500000 . U 1
H9a H 0.5658(12) 0.1667(9) 0.6333(9) 0.086(5) Uiso 0.500000 R . 1
H9b H 0.5526(12) 0.1292(9) 0.5666(9) 0.086(5) Uiso 0.500000 R . 1
C9A C 0.4487(11) 0.2289(8) 0.5647(8) 0.044(4) Uani 0.500000 . U 2
H9Aa H 0.4500(11) 0.2748(8) 0.5882(8) 0.053(5) Uiso 0.500000 R . 2
H9Ab H 0.3959(11) 0.2072(8) 0.5515(8) 0.053(5) Uiso 0.500000 R . 2


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 2.341(3) . ?
U1 O4 2.381(3) . ?
U1 O13 2.530(4) 1_565 ?
U1 O12 2.501(4) 1_565 ?
U1 O2 1.777(4) . ?
U1 O1 1.777(3) . ?
U1 O28 2.573(5) . ?
U1 O30 2.583(6) . ?
N28 O10 1.226(6) . ?
N28 O8 1.254(7) . ?
N28 O9 1.276(6) . ?
O3 U2 2.310(3) . ?
C52 H52a 0.9700 . ?
C52 H52b 0.9700 . ?
C52 N27 1.429(8) . ?
C52 N26 1.457(8) . ?
U2 O4 2.309(3) . ?
U2 O6 1.773(4) . ?
U2 O5 1.766(4) . ?
U2 O7 2.269(4) . ?
U2 O8 2.513(4) . ?
U2 O9 2.530(4) . ?
C1 O11 1.206(7) . ?
C1 O7 1.254(7) . ?
C1 C2 1.508(7) . ?
C53 O22 1.234(6) . ?
C53 N27 1.360(7) . ?
C53 N16 1.361(7) . ?
O20 C55 1.227(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C4 C2 1.377(7) . ?
O13 C19 1.267(6) . ?
N22 C35 1.477(7) . ?
N22 C48 1.413(7) . ?
N22 C47 1.374(7) . ?
C15 H15 0.9300 . ?
C15 N3 1.340(7) . ?
C15 C18 1.380(7) . ?
N3 C13 1.499(7) . ?
N3 C14 1.339(7) . ?
O16 C26 1.202(7) . ?
O25 C47 1.212(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(8) . ?
C16 C14 1.355(8) . ?
O15 C22 1.218(6) . ?
C18 C19 1.492(7) . ?
C18 C17 1.376(8) . ?
O14 C24 1.236(6) . ?
O17 C20 1.208(7) . ?
O19 C28 1.221(6) . ?
N19 C32 1.436(8) . ?
N19 C45 1.368(9) . ?
N19 C44 1.465(7) . ?
N20 C45 1.378(8) . ?
N20 C33 1.436(8) . ?
N20 C46 1.448(8) . ?
N17 C54 1.439(7) . ?
N17 C55 1.364(8) . ?
N17 C42 1.446(8) . ?
N6 C26 1.393(8) . ?
N6 C25 1.433(7) . ?
N6 C38 1.464(7) . ?
N7 C37 1.462(6) . ?
N7 C25 1.448(7) . ?
N7 C24 1.355(7) . ?
O18 C30 1.208(7) . ?
C32 H32 0.9800 . ?
C32 N12 1.447(8) . ?
C32 C33 1.540(9) . ?
C43 H43 0.9800 . ?
C43 N18 1.442(8) . ?
C43 N13 1.447(7) . ?
C43 C42 1.554(8) . ?
C40 H40 0.9800 . ?
C40 C41 1.554(9) . ?
C40 N4 1.452(6) . ?
C40 N27 1.451(6) . ?
N2 C6 1.320(8) . ?
N2 C7 1.484(7) . ?
N2 C3 1.357(6) . ?
O24 C49 1.212(7) . ?
N9 C35 1.437(6) . ?
N9 C23 1.437(7) . ?
N9 C22 1.389(7) . ?
C35 H35 0.9800 . ?
C35 C34 1.523(9) . ?
N18 C44 1.468(8) . ?
N18 C55 1.376(8) . ?
C45 O21 1.221(8) . ?
O23 C51 1.228(7) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C12 1.514(7) . ?
C50 H50a 0.9700 . ?
C50 H50b 0.9700 . ?
C50 N24 1.439(7) . ?
C50 N25 1.439(7) . ?
C12 H12c 0.9700 . ?
C12 H12d 0.9700 . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C12 C11 1.469(9) . ?
C12 C9 1.578(16) . ?
O12 C19 1.264(7) . ?
C37 H37 0.9800 . ?
C37 N24 1.457(6) . ?
C37 C36 1.565(7) . ?
C20 N11 1.377(7) . ?
C20 N12 1.379(7) . ?
C9B H9Ba 0.9700 . ?
C9B H9Bb 0.9700 . ?
C9B C8 1.462(11) . ?
C9B C10A 1.447(11) . ?
N24 C49 1.378(7) . ?
C8 H8aa 0.9700 . ?
C8 H8ab 0.9700 . ?
C8 H8bc 0.9700 . ?
C8 H8bd 0.9700 . ?
C8 C7 1.471(6) . ?
C8 C9A 1.565(18) . ?
C17 H17 0.9300 . ?
N23 C49 1.364(7) . ?
N23 C36 1.449(6) . ?
N23 C48 1.457(6) . ?
N15 C41 1.441(7) . ?
N15 C29 1.437(7) . ?
N15 C28 1.369(7) . ?
N5 C26 1.359(7) . ?
N5 C39 1.436(7) . ?
N5 C27 1.447(7) . ?
C51 N26 1.373(7) . ?
C51 N25 1.368(8) . ?
C34 H34 0.9800 . ?
C34 N10 1.446(6) . ?
C34 N21 1.462(6) . ?
N10 C21 1.434(7) . ?
N10 C22 1.365(7) . ?
C41 H41 0.9800 . ?
C41 N16 1.444(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.356(8) . ?
C36 H36 0.9800 . ?
C36 N8 1.452(7) . ?
N14 C29 1.418(7) . ?
N14 C42 1.451(7) . ?
N14 C30 1.367(7) . ?
N4 C28 1.374(7) . ?
N4 C27 1.441(7) . ?
C48 H48a 0.9700 . ?
C48 H48b 0.9700 . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
N8 C23 1.440(7) . ?
N8 C24 1.370(7) . ?
N16 C54 1.444(8) . ?
N11 C21 1.448(7) . ?
N11 C33 1.449(7) . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C31 N12 1.448(8) . ?
C31 N13 1.459(8) . ?
C38 H38 0.9800 . ?
C38 C39 1.555(8) . ?
C38 N25 1.451(6) . ?
C47 N21 1.367(7) . ?
C14 H14 0.9300 . ?
N26 C39 1.454(6) . ?
C5 H5 0.9300 . ?
N13 C30 1.374(8) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
O27 H27c 0.8505 . ?
O27 H27d 0.8501 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C39 H39 0.9800 . ?
C33 H33 0.9800 . ?
C3 H3 0.9300 . ?
C3 C2 1.372(7) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C54 H54a 0.9700 . ?
C54 H54b 0.9700 . ?
N21 C46 1.441(7) . ?
C42 H42 0.9800 . ?
N1 O28 1.248(11) . ?
N1 O29 1.229(10) . ?
N1 O30 1.249(11) . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
O26 H26a 0.8509 . ?
O26 H26b 0.8486 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.585(18) . ?
C10A H10a 0.9700 . ?
C10A H10b 0.9700 . ?
C10A C9 1.45(2) . ?
C10 H10c 0.9700 . ?
C10 H10d 0.9700 . ?
C10 C9A 1.49(2) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9A H9Aa 0.9700 . ?
C9A H9Ab 0.9700 . ?

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 69.36(11) . . ?
O13 U1 O3 166.19(15) 1_565 . ?
O13 U1 O4 119.63(12) 1_565 . ?
O12 U1 O3 138.24(12) 1_565 . ?
O12 U1 O4 68.89(12) 1_565 . ?
O12 U1 O13 51.86(13) 1_565 1_565 ?
O2 U1 O3 91.18(15) . . ?
O2 U1 O4 92.74(15) . . ?
O2 U1 O13 98.49(17) . 1_565 ?
O2 U1 O12 91.19(16) . 1_565 ?
O1 U1 O3 88.95(15) . . ?
O1 U1 O4 88.02(14) . . ?
O1 U1 O13 81.25(16) . 1_565 ?
O1 U1 O12 89.21(15) . 1_565 ?
O1 U1 O2 179.23(16) . . ?
O28 U1 O3 63.82(14) . . ?
O28 U1 O4 132.66(14) . . ?
O28 U1 O13 105.31(15) . 1_565 ?
O28 U1 O12 157.09(14) . 1_565 ?
O28 U1 O2 94.77(18) . . ?
O28 U1 O1 84.61(17) . . ?
O30 U1 O3 111.69(18) . . ?
O30 U1 O4 178.95(17) . . ?
O30 U1 O13 59.35(18) . 1_565 ?
O30 U1 O12 110.06(18) . 1_565 ?
O30 U1 O2 87.2(2) . . ?
O30 U1 O1 92.0(2) . . ?
O30 U1 O28 48.38(19) . . ?
O8 N28 O10 123.5(5) . . ?
O9 N28 O10 120.7(6) . . ?
O9 N28 O8 115.8(5) . . ?
U2 O3 U1 109.87(13) . . ?
H52b C52 H52a 107.5 . . ?
N27 C52 H52a 108.5(3) . . ?
N27 C52 H52b 108.5(3) . . ?
N26 C52 H52a 108.5(3) . . ?
N26 C52 H52b 108.5(3) . . ?
N26 C52 N27 114.9(4) . . ?
O4 U2 O3 71.14(11) . . ?
O6 U2 O3 90.36(16) . . ?
O6 U2 O4 91.10(17) . . ?
O5 U2 O3 93.26(15) . . ?
O5 U2 O4 89.76(15) . . ?
O5 U2 O6 176.37(18) . . ?
O7 U2 O3 83.33(14) . . ?
O7 U2 O4 154.45(15) . . ?
O7 U2 O6 89.9(2) . . ?
O7 U2 O5 90.86(18) . . ?
O8 U2 O3 161.25(14) . . ?
O8 U2 O4 127.51(14) . . ?
O8 U2 O6 87.54(18) . . ?
O8 U2 O5 89.14(17) . . ?
O8 U2 O7 78.03(16) . . ?
O9 U2 O3 148.26(13) . . ?
O9 U2 O4 77.21(12) . . ?
O9 U2 O6 87.95(18) . . ?
O9 U2 O5 88.81(16) . . ?
O9 U2 O7 128.34(15) . . ?
O9 U2 O8 50.30(14) . . ?
O7 C1 O11 126.1(5) . . ?
C2 C1 O11 119.4(5) . . ?
C2 C1 O7 114.6(5) . . ?
U2 O4 U1 108.54(13) . . ?
N27 C53 O22 124.5(6) . . ?
N16 C53 O22 126.4(6) . . ?
N16 C53 N27 109.1(4) . . ?
C5 C4 H4 120.0(3) . . ?
C2 C4 H4 120.0(3) . . ?
C2 C4 C5 120.0(5) . . ?
C19 O13 U1 88.1(3) . 1_545 ?
C48 N22 C35 125.6(5) . . ?
C47 N22 C35 110.6(5) . . ?
C47 N22 C48 123.2(4) . . ?
N3 C15 H15 120.1(3) . . ?
C18 C15 H15 120.1(3) . . ?
C18 C15 N3 119.8(5) . . ?
C1 O7 U2 159.7(4) . . ?
C13 N3 C15 119.0(4) . . ?
C14 N3 C15 121.1(5) . . ?
C14 N3 C13 119.8(5) . . ?
C17 C16 H16 120.3(3) . . ?
C14 C16 H16 120.3(3) . . ?
C14 C16 C17 119.5(5) . . ?
C19 C18 C15 118.5(5) . . ?
C17 C18 C15 119.0(5) . . ?
C17 C18 C19 122.2(5) . . ?
C45 N19 C32 112.7(6) . . ?
C44 N19 C32 125.0(6) . . ?
C44 N19 C45 120.6(6) . . ?
C33 N20 C45 112.6(6) . . ?
C46 N20 C45 121.6(6) . . ?
C46 N20 C33 125.2(5) . . ?
C55 N17 C54 121.3(5) . . ?
C42 N17 C54 124.6(5) . . ?
C42 N17 C55 112.3(5) . . ?
C25 N6 C26 121.9(5) . . ?
C38 N6 C26 111.4(5) . . ?
C38 N6 C25 125.0(5) . . ?
C25 N7 C37 123.8(5) . . ?
C24 N7 C37 112.1(4) . . ?
C24 N7 C25 123.6(4) . . ?
H32 C32 N19 111.2(3) . . ?
N12 C32 N19 115.3(5) . . ?
N12 C32 H32 111.2(3) . . ?
C33 C32 N19 103.6(6) . . ?
C33 C32 H32 111.2(3) . . ?
C33 C32 N12 103.7(5) . . ?
N18 C43 H43 111.2(3) . . ?
N13 C43 H43 111.2(3) . . ?
N13 C43 N18 116.4(5) . . ?
C42 C43 H43 111.2(3) . . ?
C42 C43 N18 103.0(5) . . ?
C42 C43 N13 103.3(5) . . ?
C41 C40 H40 111.4(3) . . ?
N4 C40 H40 111.4(3) . . ?
N4 C40 C41 103.5(4) . . ?
N27 C40 H40 111.4(3) . . ?
N27 C40 C41 103.8(4) . . ?
N27 C40 N4 114.8(4) . . ?
C7 N2 C6 118.8(4) . . ?
C3 N2 C6 120.8(5) . . ?
C3 N2 C7 120.3(5) . . ?
C23 N9 C35 124.6(5) . . ?
C22 N9 C35 110.7(5) . . ?
C22 N9 C23 123.2(4) . . ?
N9 C35 N22 116.9(4) . . ?
H35 C35 N22 110.1(3) . . ?
H35 C35 N9 110.1(3) . . ?
C34 C35 N22 104.3(4) . . ?
C34 C35 N9 104.9(5) . . ?
C34 C35 H35 110.1(3) . . ?
C44 N18 C43 123.4(6) . . ?
C55 N18 C43 112.6(5) . . ?
C55 N18 C44 122.9(6) . . ?
N20 C45 N19 107.2(6) . . ?
O21 C45 N19 127.7(6) . . ?
O21 C45 N20 125.1(7) . . ?
H13a C13 N3 109.7(3) . . ?
H13b C13 N3 109.7(3) . . ?
H13b C13 H13a 108.2 . . ?
C12 C13 N3 109.6(5) . . ?
C12 C13 H13a 109.7(4) . . ?
C12 C13 H13b 109.7(4) . . ?
H50b C50 H50a 107.7 . . ?
N24 C50 H50a 108.8(3) . . ?
N24 C50 H50b 108.8(3) . . ?
N25 C50 H50a 108.8(3) . . ?
N25 C50 H50b 108.8(3) . . ?
N25 C50 N24 113.8(5) . . ?
H12c C12 C13 107.7(3) . . ?
H12d C12 C13 107.7(4) . . ?
H12d C12 H12c 107.1 . . ?
H12a C12 C13 110.0(4) . . ?
H12a C12 H12c 30.0 . . ?
H12a C12 H12d 130.3 . . ?
H12b C12 C13 110.0(4) . . ?
H12b C12 H12c 81.8 . . ?
H12b C12 H12d 26.3 . . ?
H12b C12 H12a 108.3 . . ?
C11 C12 C13 118.5(9) . . ?
C11 C12 H12c 107.7(6) . . ?
C11 C12 H12d 107.7(7) . . ?
C11 C12 H12a 81.2(6) . . ?
C11 C12 H12b 123.6(7) . . ?
C9 C12 C13 108.7(9) . . ?
C9 C12 H12c 134.4(7) . . ?
C9 C12 H12d 86.9(8) . . ?
C9 C12 H12a 110.0(7) . . ?
C9 C12 H12b 110.0(8) . . ?
C9 C12 C11 28.8(7) . . ?
C19 O12 U1 89.5(3) . 1_545 ?
H37 C37 N7 111.6(3) . . ?
N24 C37 N7 115.2(4) . . ?
N24 C37 H37 111.6(3) . . ?
C36 C37 N7 103.0(4) . . ?
C36 C37 H37 111.6(3) . . ?
C36 C37 N24 103.3(4) . . ?
N11 C20 O17 126.6(6) . . ?
N12 C20 O17 126.5(6) . . ?
N12 C20 N11 106.9(5) . . ?
H9Bb C9B H9Ba 105.74251450(2) . . ?
C8 C9B H9Ba 104.7(8) . . ?
C8 C9B H9Bb 104.7(9) . . ?
C10A C9B H9Ba 104.7(11) . . ?
C10A C9B H9Bb 104.7(11) . . ?
C10A C9B C8 130.2(16) . . ?
C37 N24 C50 122.7(5) . . ?
C49 N24 C50 121.9(4) . . ?
C49 N24 C37 111.5(4) . . ?
C18 C19 O13 119.3(5) . . ?
O12 C19 O13 120.8(5) . . ?
O12 C19 C18 119.6(5) . . ?
U2 O8 N28 97.7(3) . . ?
H8aa C8 C9B 109.4(9) . . ?
H8ab C8 C9B 109.4(8) . . ?
H8ab C8 H8aa 108.0 . . ?
H8bc C8 C9B 96.1(8) . . ?
H8bc C8 H8aa 120.5 . . ?
H8bc C8 H8ab 15.1 . . ?
H8bd C8 C9B 121.2(9) . . ?
H8bd C8 H8aa 14.8 . . ?
H8bd C8 H8ab 94.6 . . ?
H8bd C8 H8bc 108.1 . . ?
C7 C8 C9B 111.2(9) . . ?
C7 C8 H8aa 109.4(3) . . ?
C7 C8 H8ab 109.4(4) . . ?
C7 C8 H8bc 109.6(4) . . ?
C7 C8 H8bd 109.6(3) . . ?
C9A C8 C9B 14.8(11) . . ?
C9A C8 H8aa 96.6(7) . . ?
C9A C8 H8ab 121.9(6) . . ?
C9A C8 H8bc 109.6(6) . . ?
C9A C8 H8bd 109.6(7) . . ?
C9A C8 C7 110.5(8) . . ?
U2 O9 N28 96.2(3) . . ?
C18 C17 C16 119.8(5) . . ?
H17 C17 C16 120.1(3) . . ?
H17 C17 C18 120.1(3) . . ?
C36 N23 C49 113.2(4) . . ?
C48 N23 C49 121.9(4) . . ?
C48 N23 C36 124.0(4) . . ?
C29 N15 C41 122.8(5) . . ?
C28 N15 C41 112.6(5) . . ?
C28 N15 C29 123.2(4) . . ?
C39 N5 C26 113.9(5) . . ?
C27 N5 C26 121.4(5) . . ?
C27 N5 C39 123.7(5) . . ?
N26 C51 O23 125.4(6) . . ?
N25 C51 O23 126.3(6) . . ?
N25 C51 N26 108.3(5) . . ?
H34 C34 C35 111.5(3) . . ?
N10 C34 C35 103.4(4) . . ?
N10 C34 H34 111.5(3) . . ?
N21 C34 C35 103.5(4) . . ?
N21 C34 H34 111.5(3) . . ?
N21 C34 N10 114.9(4) . . ?
C21 N10 C34 122.5(4) . . ?
C22 N10 C34 112.0(4) . . ?
C22 N10 C21 123.1(4) . . ?
N15 C41 C40 103.2(4) . . ?
H41 C41 C40 111.4(3) . . ?
H41 C41 N15 111.4(3) . . ?
N16 C41 C40 102.6(5) . . ?
N16 C41 N15 116.1(5) . . ?
N16 C41 H41 111.4(3) . . ?
N24 C49 O24 125.7(5) . . ?
N23 C49 O24 126.5(5) . . ?
N23 C49 N24 107.9(4) . . ?
N6 C26 O16 126.1(6) . . ?
N5 C26 O16 126.3(6) . . ?
N5 C26 N6 107.5(5) . . ?
H6 C6 N2 119.4(3) . . ?
C5 C6 N2 121.3(5) . . ?
C5 C6 H6 119.4(3) . . ?
N23 C36 C37 102.5(4) . . ?
H36 C36 C37 111.5(3) . . ?
H36 C36 N23 111.5(3) . . ?
N8 C36 C37 103.0(4) . . ?
N8 C36 N23 116.0(4) . . ?
N8 C36 H36 111.5(3) . . ?
C42 N14 C29 125.1(4) . . ?
C30 N14 C29 122.1(5) . . ?
C30 N14 C42 112.6(5) . . ?
C28 N4 C40 111.5(4) . . ?
C27 N4 C40 123.0(4) . . ?
C27 N4 C28 121.7(4) . . ?
C53 N27 C52 124.3(4) . . ?
C40 N27 C52 123.0(5) . . ?
C40 N27 C53 111.2(5) . . ?
N23 C48 N22 113.0(4) . . ?
H48a C48 N22 109.0(3) . . ?
H48a C48 N23 109.0(2) . . ?
H48b C48 N22 109.0(3) . . ?
H48b C48 N23 109.0(3) . . ?
H48b C48 H48a 107.8 . . ?
N7 C25 N6 113.5(4) . . ?
H25a C25 N6 108.9(3) . . ?
H25a C25 N7 108.9(3) . . ?
H25b C25 N6 108.9(3) . . ?
H25b C25 N7 108.9(3) . . ?
H25b C25 H25a 107.7 . . ?
C23 N8 C36 123.5(4) . . ?
C24 N8 C36 111.9(5) . . ?
C24 N8 C23 122.7(4) . . ?
C41 N16 C53 112.2(5) . . ?
C54 N16 C53 123.0(5) . . ?
C54 N16 C41 123.4(5) . . ?
C21 N11 C20 120.8(5) . . ?
C33 N11 C20 113.0(5) . . ?
C33 N11 C21 125.1(5) . . ?
N14 C29 N15 113.7(5) . . ?
H29a C29 N15 108.8(3) . . ?
H29a C29 N14 108.8(3) . . ?
H29b C29 N15 108.8(3) . . ?
H29b C29 N14 108.8(3) . . ?
H29b C29 H29a 107.7 . . ?
H31b C31 H31a 107.7 . . ?
N12 C31 H31a 108.9(3) . . ?
N12 C31 H31b 108.9(3) . . ?
N13 C31 H31a 108.9(4) . . ?
N13 C31 H31b 108.9(3) . . ?
N13 C31 N12 113.4(5) . . ?
H38 C38 N6 111.7(3) . . ?
C39 C38 N6 103.3(5) . . ?
C39 C38 H38 111.7(3) . . ?
N25 C38 N6 114.6(4) . . ?
N25 C38 H38 111.7(3) . . ?
N25 C38 C39 103.2(4) . . ?
N15 C28 O19 126.1(5) . . ?
N4 C28 O19 125.4(5) . . ?
N4 C28 N15 108.4(4) . . ?
O25 C47 N22 125.8(6) . . ?
N21 C47 N22 109.0(4) . . ?
N21 C47 O25 125.2(5) . . ?
C20 N12 C32 112.7(5) . . ?
C31 N12 C32 123.6(5) . . ?
C31 N12 C20 122.6(5) . . ?
C16 C14 N3 120.8(5) . . ?
H14 C14 N3 119.6(3) . . ?
H14 C14 C16 119.6(3) . . ?
C51 N26 C52 122.1(5) . . ?
C39 N26 C52 124.7(4) . . ?
C39 N26 C51 112.2(5) . . ?
C6 C5 C4 119.2(5) . . ?
H5 C5 C4 120.4(3) . . ?
H5 C5 C6 120.4(3) . . ?
C31 N13 C43 124.5(5) . . ?
C30 N13 C43 112.5(5) . . ?
C30 N13 C31 121.5(5) . . ?
N8 C23 N9 113.3(4) . . ?
H23a C23 N9 108.9(3) . . ?
H23a C23 N8 108.9(3) . . ?
H23b C23 N9 108.9(3) . . ?
H23b C23 N8 108.9(3) . . ?
H23b C23 H23a 107.7 . . ?
N11 C21 N10 114.9(4) . . ?
H21a C21 N10 108.6(3) . . ?
H21a C21 N11 108.6(3) . . ?
H21b C21 N10 108.6(3) . . ?
H21b C21 N11 108.6(3) . . ?
H21b C21 H21a 107.5 . . ?
H27d O27 H27c 104.5 . . ?
C8 C7 N2 113.4(5) . . ?
H7a C7 N2 108.9(3) . . ?
H7a C7 C8 108.9(3) . . ?
H7b C7 N2 108.9(3) . . ?
H7b C7 C8 108.9(4) . . ?
H7b C7 H7a 107.7 . . ?
C38 C39 N5 103.2(4) . . ?
N26 C39 N5 116.2(5) . . ?
N26 C39 C38 103.4(4) . . ?
H39 C39 N5 111.1(3) . . ?
H39 C39 C38 111.1(3) . . ?
H39 C39 N26 111.1(3) . . ?
C32 C33 N20 103.4(5) . . ?
N11 C33 N20 115.5(5) . . ?
N11 C33 C32 103.2(5) . . ?
H33 C33 N20 111.4(3) . . ?
H33 C33 C32 111.4(3) . . ?
H33 C33 N11 111.4(3) . . ?
H3 C3 N2 119.9(3) . . ?
C2 C3 N2 120.1(5) . . ?
C2 C3 H3 119.9(3) . . ?
N4 C27 N5 114.1(4) . . ?
H27a C27 N5 108.7(3) . . ?
H27a C27 N4 108.7(3) . . ?
H27b C27 N5 108.7(3) . . ?
H27b C27 N4 108.7(3) . . ?
H27b C27 H27a 107.6 . . ?
N18 C44 N19 113.1(5) . . ?
H44a C44 N19 109.0(4) . . ?
H44a C44 N18 109.0(4) . . ?
H44b C44 N19 109.0(4) . . ?
H44b C44 N18 109.0(4) . . ?
H44b C44 H44a 107.8 . . ?
N16 C54 N17 114.1(4) . . ?
H54a C54 N17 108.7(3) . . ?
H54a C54 N16 108.7(3) . . ?
H54b C54 N17 108.7(3) . . ?
H54b C54 N16 108.7(3) . . ?
H54b C54 H54a 107.6 . . ?
C51 N25 C50 123.1(4) . . ?
C38 N25 C50 123.5(5) . . ?
C38 N25 C51 112.5(4) . . ?
N9 C22 O15 125.2(5) . . ?
N10 C22 O15 126.9(5) . . ?
N10 C22 N9 108.0(4) . . ?
C47 N21 C34 112.0(4) . . ?
C46 N21 C34 121.5(5) . . ?
C46 N21 C47 123.1(4) . . ?
N17 C55 O20 125.9(6) . . ?
N18 C55 O20 126.4(6) . . ?
N18 C55 N17 107.7(6) . . ?
N7 C24 O14 126.3(5) . . ?
N8 C24 O14 124.6(5) . . ?
N8 C24 N7 109.1(4) . . ?
C4 C2 C1 121.3(5) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C4 118.5(4) . . ?
C43 C42 N17 103.4(5) . . ?
N14 C42 N17 116.5(5) . . ?
N14 C42 C43 103.2(4) . . ?
H42 C42 N17 111.1(3) . . ?
H42 C42 C43 111.1(3) . . ?
H42 C42 N14 111.1(3) . . ?
N14 C30 O18 126.6(6) . . ?
N13 C30 O18 125.3(6) . . ?
N13 C30 N14 108.1(5) . . ?
O29 N1 O28 122.1(10) . . ?
O30 N1 O28 115.6(10) . . ?
O30 N1 O29 122.2(11) . . ?
N21 C46 N20 114.8(5) . . ?
H46a C46 N20 108.6(3) . . ?
H46a C46 N21 108.6(3) . . ?
H46b C46 N20 108.6(3) . . ?
H46b C46 N21 108.6(3) . . ?
H46b C46 H46a 107.5 . . ?
H26b O26 H26a 104.6 . . ?
H11a C11 C12 110.2(7) . . ?
H11b C11 C12 110.2(7) . . ?
H11b C11 H11a 108.5 . . ?
C10 C11 C12 107.4(10) . . ?
C10 C11 H11a 110.2(8) . . ?
C10 C11 H11b 110.2(8) . . ?
N1 O28 U1 97.6(6) . . ?
N1 O30 U1 97.1(6) . . ?
H10a C10A C9B 110.1(10) . . ?
H10b C10A C9B 110.1(11) . . ?
H10b C10A H10a 108.4 . . ?
C9 C10A C9B 108.0(16) . . ?
C9 C10A H10a 110.1(11) . . ?
C9 C10A H10b 110.1(11) . . ?
H10c C10 C11 107.8(8) . . ?
H10d C10 C11 107.8(8) . . ?
H10d C10 H10c 107.1 . . ?
C9A C10 C11 118.0(12) . . ?
C9A C10 H10c 107.8(9) . . ?
C9A C10 H10d 107.8(9) . . ?
C10A C9 C12 115.3(14) . . ?
H9a C9 C12 108.5(7) . . ?
H9a C9 C10A 108.5(11) . . ?
H9b C9 C12 108.5(8) . . ?
H9b C9 C10A 108.5(11) . . ?
H9b C9 H9a 107.48697925(2) . . ?
C10 C9A C8 112.7(13) . . ?
H9Aa C9A C8 109.1(6) . . ?
H9Aa C9A C10 109.1(8) . . ?
H9Ab C9A C8 109.1(7) . . ?
H9Ab C9A C10 109.1(9) . . ?
H9Ab C9A H9Aa 107.8 . . ?

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 O13 C19 C18 -141.7(3) 1_545 . . . ?
U1 O13 C19 O12 31.8(4) 1_545 . . . ?
U1 O12 C19 O13 -32.2(4) 1_545 . . . ?
U1 O12 C19 C18 141.3(3) 1_545 . . . ?
U1 O28 N1 O29 -168.4(3) . . . . ?
U1 O28 N1 O30 11.5(5) . . . . ?
U1 O30 N1 O28 -11.4(5) . . . . ?
U1 O30 N1 O29 168.5(3) . . . . ?
C52 N27 C53 O22 -3.4(6) . . . . ?
C52 N27 C53 N16 175.7(5) . . . . ?
C52 N27 C40 C41 -171.1(5) . . . . ?
C52 N27 C40 N4 76.6(5) . . . . ?
C52 N26 C51 O23 4.5(6) . . . . ?
C52 N26 C51 N25 -174.4(5) . . . . ?
C52 N26 C39 N5 -77.4(5) . . . . ?
C52 N26 C39 C38 170.3(6) . . . . ?
U2 O7 C1 O11 41.1(15) . . . . ?
U2 O7 C1 C2 -138.9(14) . . . . ?
C1 C2 C4 C5 179.3(5) . . . . ?
C1 C2 C3 N2 -179.0(5) . . . . ?
C53 N27 C40 C41 -4.2(4) . . . . ?
C53 N27 C40 N4 -116.5(4) . . . . ?
C53 N16 C41 C40 7.3(4) . . . . ?
C53 N16 C41 N15 119.1(4) . . . . ?
C53 N16 C54 N17 -110.8(6) . . . . ?
O20 C55 N17 C54 -2.0(7) . . . . ?
O20 C55 N17 C42 -167.4(6) . . . . ?
O20 C55 N18 C43 168.8(6) . . . . ?
O20 C55 N18 C44 0.5(7) . . . . ?
C4 C5 C6 N2 1.1(7) . . . . ?
C4 C2 C3 N2 1.1(6) . . . . ?
O13 C19 C18 C15 177.1(5) . . . . ?
O13 C19 C18 C17 3.0(7) . . . . ?
N22 C35 N9 C23 72.4(6) . . . . ?
N22 C35 N9 C22 -121.1(5) . . . . ?
N22 C35 C34 N10 123.5(4) . . . . ?
N22 C35 C34 N21 3.4(4) . . . . ?
N22 C48 N23 C49 104.4(5) . . . . ?
N22 C48 N23 C36 -87.0(5) . . . . ?
N22 C47 N21 C34 7.8(4) . . . . ?
N22 C47 N21 C46 167.3(4) . . . . ?
C15 N3 C13 C12 -81.6(6) . . . . ?
C15 N3 C14 C16 0.9(7) . . . . ?
C15 C18 C19 O12 3.5(6) . . . . ?
C15 C18 C17 C16 1.3(7) . . . . ?
N3 C13 C12 C11 162.1(7) . . . . ?
N3 C13 C12 C9 -168.3(9) . . . . ?
N3 C14 C16 C17 -0.1(8) . . . . ?
O16 C26 N6 C25 6.2(8) . . . . ?
O16 C26 N6 C38 172.0(6) . . . . ?
O16 C26 N5 C39 -171.3(7) . . . . ?
O16 C26 N5 C27 -2.7(8) . . . . ?
O25 C47 N21 C34 -171.7(5) . . . . ?
O25 C47 N21 C46 -12.2(6) . . . . ?
C16 C17 C18 C19 175.4(6) . . . . ?
O15 C22 N9 C35 -169.4(5) . . . . ?
O15 C22 N9 C23 -2.7(6) . . . . ?
O15 C22 N10 C34 169.3(5) . . . . ?
O15 C22 N10 C21 6.4(6) . . . . ?
O14 C24 N7 C37 -173.3(5) . . . . ?
O14 C24 N7 C25 -1.1(7) . . . . ?
O14 C24 N8 C36 170.7(5) . . . . ?
O14 C24 N8 C23 5.8(7) . . . . ?
O17 C20 N11 C21 -4.4(8) . . . . ?
O17 C20 N11 C33 -173.0(6) . . . . ?
O17 C20 N12 C32 173.4(6) . . . . ?
O17 C20 N12 C31 5.3(8) . . . . ?
O19 C28 N15 C41 -173.0(5) . . . . ?
O19 C28 N15 C29 -6.7(6) . . . . ?
O19 C28 N4 C40 171.2(5) . . . . ?
O19 C28 N4 C27 12.4(6) . . . . ?
N19 C32 N12 C20 115.9(6) . . . . ?
N19 C32 N12 C31 -76.2(7) . . . . ?
N19 C32 C33 N20 0.5(5) . . . . ?
N19 C32 C33 N11 -120.2(5) . . . . ?
N19 C45 N20 C33 -6.4(6) . . . . ?
N19 C45 N20 C46 -178.3(4) . . . . ?
N19 C44 N18 C43 84.7(6) . . . . ?
N19 C44 N18 C55 -108.3(6) . . . . ?
N20 C33 C32 N12 121.2(5) . . . . ?
N20 C33 N11 C20 -116.4(5) . . . . ?
N20 C33 N11 C21 75.7(6) . . . . ?
N20 C46 N21 C34 -87.8(5) . . . . ?
N20 C46 N21 C47 114.6(5) . . . . ?
N17 C54 N16 C41 83.8(6) . . . . ?
N17 C55 N18 C43 -9.5(5) . . . . ?
N17 C55 N18 C44 -177.8(4) . . . . ?
N17 C42 C43 N18 1.9(5) . . . . ?
N17 C42 C43 N13 -119.6(4) . . . . ?
N17 C42 N14 C29 -71.0(6) . . . . ?
N17 C42 N14 C30 113.9(5) . . . . ?
N6 C26 N5 C39 8.1(6) . . . . ?
N6 C26 N5 C27 176.7(4) . . . . ?
N6 C25 N7 C37 -82.8(5) . . . . ?
N6 C25 N7 C24 105.9(5) . . . . ?
N6 C38 C39 N5 0.7(4) . . . . ?
N6 C38 C39 N26 122.2(4) . . . . ?
N6 C38 N25 C50 73.2(6) . . . . ?
N6 C38 N25 C51 -117.5(5) . . . . ?
N7 C37 N24 C50 -79.9(5) . . . . ?
N7 C37 N24 C49 122.2(5) . . . . ?
N7 C37 C36 N23 -124.4(4) . . . . ?
N7 C37 C36 N8 -3.5(4) . . . . ?
N7 C24 N8 C36 -10.3(5) . . . . ?
N7 C24 N8 C23 -175.2(4) . . . . ?
O18 C30 N14 C29 -2.3(8) . . . . ?
O18 C30 N14 C42 172.9(6) . . . . ?
O18 C30 N13 C43 -171.4(6) . . . . ?
O18 C30 N13 C31 -4.7(8) . . . . ?
C32 N12 C20 N11 -6.1(5) . . . . ?
C32 N12 C31 N13 86.4(6) . . . . ?
C32 C33 N11 C20 -4.3(5) . . . . ?
C32 C33 N11 C21 -172.2(4) . . . . ?
C43 N13 C31 N12 -86.9(6) . . . . ?
C43 N13 C30 N14 6.2(5) . . . . ?
C43 C42 N14 C29 176.5(4) . . . . ?
C43 C42 N14 C30 1.4(5) . . . . ?
C40 C41 N15 C29 -169.1(4) . . . . ?
C40 C41 N15 C28 -2.8(5) . . . . ?
C40 C41 N16 C54 174.1(4) . . . . ?
C40 N4 C28 N15 -9.2(4) . . . . ?
C40 N4 C27 N5 89.6(5) . . . . ?
N2 C7 C8 C9B 179.4(10) . . . . ?
N2 C7 C8 C9A 163.5(8) . . . . ?
O24 C49 N24 C50 7.9(7) . . . . ?
O24 C49 N24 C37 166.0(6) . . . . ?
O24 C49 N23 C36 -168.9(6) . . . . ?
O24 C49 N23 C48 0.8(7) . . . . ?
N9 C35 C34 N10 0.1(4) . . . . ?
N9 C35 C34 N21 -120.0(4) . . . . ?
N9 C23 N8 C36 88.0(5) . . . . ?
N9 C23 N8 C24 -108.9(5) . . . . ?
N9 C22 N10 C34 -10.2(4) . . . . ?
N9 C22 N10 C21 -173.1(4) . . . . ?
C35 C34 N10 C21 169.1(4) . . . . ?
C35 C34 N10 C22 6.1(4) . . . . ?
C35 C34 N21 C47 -6.9(4) . . . . ?
C35 C34 N21 C46 -166.8(4) . . . . ?
O23 C51 N26 C39 173.7(6) . . . . ?
O23 C51 N25 C50 -2.4(8) . . . . ?
O23 C51 N25 C38 -171.7(6) . . . . ?
C13 C12 C11 C10 51.0(9) . . . . ?
C13 C12 C9 C10A -64.9(12) . . . . ?
C50 N24 C37 C36 168.6(5) . . . . ?
C50 N24 C49 N23 -171.5(5) . . . . ?
C50 N25 C51 N26 176.5(6) . . . . ?
C50 N25 C38 C39 -175.3(5) . . . . ?
C12 C11 C10 C9A -170.1(11) . . . . ?
C12 C9 C10A C9B 178.7(16) . . . . ?
C37 N24 C49 N23 -13.3(5) . . . . ?
C37 C36 N23 C49 -3.6(4) . . . . ?
C37 C36 N23 C48 -173.0(4) . . . . ?
C37 C36 N8 C23 173.2(4) . . . . ?
C37 C36 N8 C24 8.4(4) . . . . ?
C20 N11 C21 N10 106.7(5) . . . . ?
C20 N12 C31 N13 -106.8(6) . . . . ?
C9B C8 C9A C10 90(5) . . . . ?
N24 C49 N23 C36 10.5(5) . . . . ?
N24 C49 N23 C48 -179.9(4) . . . . ?
C8 C9A C10 C11 -63.9(14) . . . . ?
N23 C36 N8 C23 -75.7(5) . . . . ?
N23 C36 N8 C24 119.5(4) . . . . ?
N15 C41 N16 C54 -74.1(6) . . . . ?
N15 C29 N14 C42 84.1(5) . . . . ?
N15 C29 N14 C30 -101.2(5) . . . . ?
N15 C28 N4 C27 -167.9(4) . . . . ?
N5 C39 C38 N25 -118.9(4) . . . . ?
N5 C39 N26 C51 113.7(5) . . . . ?
N5 C27 N4 C28 -114.1(5) . . . . ?
C51 N26 C39 C38 1.4(5) . . . . ?
C51 N25 C38 C39 -6.0(5) . . . . ?
C34 N10 C21 N11 84.9(5) . . . . ?
N10 C21 N11 C33 -86.3(6) . . . . ?
N14 C30 N13 C31 172.9(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 16 electrons were 
found in a volume of 32Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[H2O] per 
Formula Unit which account for 20 electrons per unit cell.
;
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 0.171 0.148 0.891 8.0 3.6 '0.5 water'
2 0.171 0.852 0.391 8.0 3.5 '0.5 water'
3 0.671 0.352 0.391 8.0 3.5 '0.5 water'
4 0.671 0.648 0.891 8.0 3.6 '0.5 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
O28 O30 O29 N1 1 1 1 1 0.0000 0.0100 0.0027

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C13 C12 1 1
C12 C11 1 1
C9B C8 1 1
C9B C10A 1 1
C8 C7 1 1
C11 C10A 1 1
O28 N1 1 2
O29 N1 1 2
O30 N1 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 1.4543 0.0452 0.0904
2 0.0100 1.2418 0.0090 0.0128

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C12 C11 0.001000 -0.001169 0.000251 -0.001279
C9B C10A 0.001000 -0.000158 -0.000437 -0.000051

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C9B 0.0100
C11 0.0100
C9 0.0100
C9A 0.0100

# start Validation Reply Form
_vrf_PLAT415_URCP1               
;
PROBLEM: PLAT415_ALERT_2_A Short Inter D-H..H-X H27D ..H36 . 1.79 Ang.
 1/2+x,-1/2+y,z = 3_545 Check   
RESPONSE: H27 belongs to a water molecule and was added theoretically 
1.2 times higher than related oxygen atom. The short distance between H36
and H27 might be caused by the hydrogen bond and disordered structure of
solvent molecule.  
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT974_URCP1               
;
PROBLEM:  Check Calcd Negative Resid. Density on U1 -1.65 eA-3 
RESPONSE: This alert is caused by the residual peaks around the uranyl centre.
For the heavy metal centre, related residual peaks around it can not be omitted 
by applying SQUEEZE/PLATON. However, this alert should not influence the 
understanding of the whole structure of  this compound, especially when 
combining to the structure of the organic ligand itself and other characterizations 
including PXRD and FTIR.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT420_URCP1               
;
PROBLEM: D-H Bond Without Acceptor  O26      --H26B     .     Please Check
RESPONSE: This alert is caused by the missing of hydrogen atoms belonging
to the water molecules.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT987_URCP1               
;
PROBLEM:  The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check  
RESPONSE:  A BASF/TWIN Refinement has been made, butthe Flack value is 
still a little high. This compound crystallized in a chiral space group. However, 
the whole structure has no chirality. 
;
# end Validation Reply Form
