# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_UCER1
_database_code_depnum_ccdc_archive 'CCDC 2074671'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_UCER1               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O9 Check
Isolated Oxygen Atom (H-atoms Missing ?) ....... O10 Check
RESPONSE:Water oxygen hydrogen atom positions omitted from structural model 
due to partial disorder of lattice water molecules
;

_vrf_PLAT971_UCER1               
;
PROBLEM: Check Calcd Resid. Dens. 0.70A From Br2 2.52 eA-3     
RESPONSE:Residual electron density is in close proximity to heavy atom 
sublattice
;

_vrf_PLAT972_UCER1               
;
PROBLEM: Check Calcd Resid. Dens. 0.84A From Br2 -3.08 eA-3
RESPONSE: Residual electron density is in close proximity to heavy atom 
sublattice
;

# end Validation Reply Form


_audit_creation_date             2021-03-31
_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         'C22 H20 Br2 N4 O4 U, C24 H32 O8, 4(O), 2(Br)'
_chemical_formula_sum            'C46 H52 Br4 N4 O16 U'
_chemical_formula_weight         1474.58
_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'
Br Br -0.2901 2.4595 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3688(11)
_cell_length_b                   22.939(2)
_cell_length_c                   12.0567(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.964(4)
_cell_angle_gamma                90
_cell_volume                     2742.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.940
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8214.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'DARK YELLOW'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61554
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5682
_reflns_number_total             7398
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.582
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.037
_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)+(0.0184P)²+20.6826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18),
 C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.0000 0.5000 0.0000 0.02143(7) Uani 1 2 d S TU P . .
N1 N 1.1531(4) 0.62864(17) 0.0336(4) 0.0193(8) Uani 1 1 d . U . . .
O2 O 1.1619(4) 0.57022(14) 0.0237(3) 0.0252(8) Uani 1 1 d . U . . .
C1 C 1.0943(5) 0.6524(2) 0.1081(4) 0.0222(10) Uani 1 1 d . U . . .
H1 H 1.0583 0.6286 0.1541 0.027 Uiso 1 1 calc R . . . .
C23 C 1.0688(5) 0.9947(2) 0.0433(4) 0.0231(10) Uani 1 1 d . U . . .
H23A H 1.1379 1.0146 0.0182 0.028 Uiso 1 1 calc R . . . .
H23B H 1.0701 1.0098 0.1188 0.028 Uiso 1 1 calc R . . . .
C2 C 1.0873(5) 0.7119(2) 0.1163(4) 0.0201(9) Uani 1 1 d . U . . .
H2 H 1.0452 0.7283 0.1672 0.024 Uiso 1 1 calc R . . . .
N2 N 1.0962(4) 0.93150(17) 0.0516(4) 0.0194(8) Uani 1 1 d . U . . .
O3 O 0.7597(4) 0.87868(16) -0.0923(3) 0.0306(9) Uani 1 1 d . U . . .
C3 C 1.1426(5) 0.7482(2) 0.0492(4) 0.0174(9) Uani 1 1 d . U . . .
O4 O 0.9176(4) 0.89435(16) -0.2238(3) 0.0272(8) Uani 1 1 d . U . . .
C4 C 1.2043(5) 0.7213(2) -0.0261(4) 0.0209(10) Uani 1 1 d . U . . .
H4 H 1.2433 0.7440 -0.0715 0.025 Uiso 1 1 calc R . . . .
C5 C 1.2078(5) 0.6616(2) -0.0335(4) 0.0226(10) Uani 1 1 d . U . . .
H5 H 1.2477 0.6440 -0.0847 0.027 Uiso 1 1 calc R . . . .
O5 O 1.0838(4) 1.00043(19) -0.2454(3) 0.0317(8) Uani 1 1 d . U . . .
C6 C 1.1320(5) 0.8125(2) 0.0542(4) 0.0180(9) Uani 1 1 d . U . . .
O6 O 1.3109(4) 1.03234(17) -0.0624(4) 0.0332(9) Uani 1 1 d . U . . .
C7 C 1.0542(5) 0.8385(2) 0.1175(5) 0.0236(10) Uani 1 1 d . U . . .
H7 H 1.0137 0.8157 0.1616 0.028 Uiso 1 1 calc R . . . .
O1 O 0.9017(4) 0.54453(16) 0.0635(4) 0.0319(9) Uani 1 1 d . U . . .
C8 C 1.0377(5) 0.8980(2) 0.1145(5) 0.0247(10) Uani 1 1 d . U . . .
H8 H 0.9855 0.9151 0.1564 0.030 Uiso 1 1 calc R . . . .
C9 C 1.1763(5) 0.9082(2) -0.0064(4) 0.0221(10) Uani 1 1 d . U . . .
H9 H 1.2187 0.9322 -0.0472 0.026 Uiso 1 1 calc R . . . .
O9 O 0.9174(7) 0.8361(4) -0.6749(6) 0.100(3) Uani 1 1 d . U . . .
C10 C 1.1958(5) 0.8489(2) -0.0056(4) 0.0222(10) Uani 1 1 d . U . . .
H10 H 1.2520 0.8330 -0.0453 0.027 Uiso 1 1 calc R . . . .
C11 C 0.9887(6) 0.9038(2) -0.3082(5) 0.0306(12) Uani 1 1 d . U . . .
H11A H 0.9452 0.8826 -0.3788 0.037 Uiso 1 1 calc R . . . .
H11B H 1.0808 0.8900 -0.2785 0.037 Uiso 1 1 calc R . . . .
Br2 Br 1.32839(8) 0.80512(5) -0.24729(7) 0.0745(3) Uani 1 1 d . U . . .
C12 C 0.9879(7) 0.9680(3) -0.3335(5) 0.0370(13) Uani 1 1 d . U . . .
H12A H 1.0072 0.9736 -0.4068 0.044 Uiso 1 1 calc R . . . .
H12B H 0.8984 0.9833 -0.3417 0.044 Uiso 1 1 calc R . . . .
C13 C 1.2158(6) 1.0012(3) -0.2585(5) 0.0364(12) Uani 1 1 d . U . . .
H13A H 1.2110 1.0094 -0.3385 0.044 Uiso 1 1 calc R . . . .
H13B H 1.2583 0.9634 -0.2380 0.044 Uiso 1 1 calc R . . . .
C14 C 1.2971(6) 1.0476(3) -0.1804(5) 0.0359(13) Uani 1 1 d . U . . .
H14A H 1.3854 1.0507 -0.1923 0.043 Uiso 1 1 calc R . . . .
H14B H 1.2521 1.0849 -0.1983 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6582(6) 0.8715(3) -0.0339(6) 0.0374(14) Uani 1 1 d . U . . .
H15A H 0.6974 0.8539 0.0415 0.045 Uiso 1 1 calc R . . . .
H15B H 0.5873 0.8460 -0.0788 0.045 Uiso 1 1 calc R . . . .
C16 C 0.8068(6) 0.8292(2) -0.1307(5) 0.0274(11) Uani 1 1 d . U . . .
C17 C 0.8917(5) 0.8377(2) -0.2013(5) 0.0266(11) Uani 1 1 d . U . . .
C18 C 0.9422(6) 0.7895(2) -0.2449(5) 0.0304(12) Uani 1 1 d . U . . .
H18 H 0.9991 0.7947 -0.2911 0.037 Uiso 1 1 calc R . . . .
C19 C 0.9073(6) 0.7331(3) -0.2192(5) 0.0340(12) Uani 1 1 d . U . . .
H19 H 0.9394 0.7010 -0.2501 0.041 Uiso 1 1 calc R . . . .
C20 C 0.8270(6) 0.7252(3) -0.1496(5) 0.0350(13) Uani 1 1 d . U . . .
H20 H 0.8054 0.6877 -0.1321 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7762(6) 0.7730(2) -0.1037(5) 0.0333(12) Uani 1 1 d . U . . .
H21 H 0.7222 0.7672 -0.0552 0.040 Uiso 1 1 calc R . . . .
C22 C 1.3998(6) 1.0695(3) 0.0199(6) 0.0385(14) Uani 1 1 d . U . . .
H22A H 1.4810 1.0752 -0.0034 0.046 Uiso 1 1 calc R . . . .
H22B H 1.4258 1.0501 0.0946 0.046 Uiso 1 1 calc R . . . .
Br1 Br 1.12870(7) 0.44773(3) 0.21482(6) 0.04541(17) Uani 1 1 d . U . . .
O10 O 1.1595(8) 0.8710(4) -0.4978(7) 0.099(3) 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 O2 2.284(3) . ?
U1 O2 2.284(3) 3_765 ?
U1 O1 1.767(4) . ?
U1 O1 1.767(4) 3_765 ?
U1 Br1 2.8124(7) . ?
U1 Br1 2.8124(7) 3_765 ?
N1 O2 1.351(5) . ?
N1 C1 1.340(6) . ?
N1 C5 1.348(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(7) . ?
C23 C23 1.523(10) 3_775 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N2 1.474(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(6) . ?
N2 C8 1.342(6) . ?
N2 C9 1.343(6) . ?
O3 C15 1.437(7) . ?
O3 C16 1.369(7) . ?
C3 C4 1.398(6) . ?
C3 C6 1.483(6) . ?
O4 C11 1.436(6) . ?
O4 C17 1.369(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9300 . ?
O5 C12 1.434(7) . ?
O5 C13 1.423(6) . ?
C6 C7 1.396(7) . ?
C6 C10 1.389(7) . ?
O6 C14 1.430(7) . ?
O6 C22 1.425(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.502(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C22 1.510(9) 3_775 ?
C16 C17 1.405(8) . ?
C16 C21 1.389(8) . ?
C17 C18 1.391(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(9) . ?
C21 H21 0.9300 . ?
C22 C15 1.510(9) 3_775 ?
C22 H22A 0.9700 . ?
C22 H22B 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
O2 U1 O2 180.0 . 3_765 ?
O2 U1 Br1 87.03(10) . 3_765 ?
O2 U1 Br1 87.03(10) 3_765 . ?
O2 U1 Br1 92.97(10) 3_765 3_765 ?
O2 U1 Br1 92.97(10) . . ?
O1 U1 O2 91.94(15) 3_765 3_765 ?
O1 U1 O2 88.06(15) . 3_765 ?
O1 U1 O2 88.06(15) 3_765 . ?
O1 U1 O2 91.94(15) . . ?
O1 U1 O1 180.0 . 3_765 ?
O1 U1 Br1 91.49(14) 3_765 3_765 ?
O1 U1 Br1 88.51(14) . 3_765 ?
O1 U1 Br1 91.49(14) . . ?
O1 U1 Br1 88.51(14) 3_765 . ?
Br1 U1 Br1 180.0 3_765 . ?
C1 N1 O2 121.2(4) . . ?
C1 N1 C5 121.9(4) . . ?
C5 N1 O2 116.9(4) . . ?
N1 O2 U1 130.1(3) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.7(5) . . ?
C2 C1 H1 120.1 . . ?
C23 C23 H23A 109.9 3_775 . ?
C23 C23 H23B 109.9 3_775 . ?
H23A C23 H23B 108.3 . . ?
N2 C23 C23 109.1(5) . 3_775 ?
N2 C23 H23A 109.9 . . ?
N2 C23 H23B 109.9 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C8 N2 C23 119.5(4) . . ?
C8 N2 C9 121.0(4) . . ?
C9 N2 C23 119.5(4) . . ?
C16 O3 C15 117.1(4) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C6 121.5(4) . . ?
C4 C3 C6 121.2(4) . . ?
C17 O4 C11 117.1(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.8(5) . . ?
N1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C13 O5 C12 113.9(5) . . ?
C7 C6 C3 120.6(4) . . ?
C10 C6 C3 121.7(4) . . ?
C10 C6 C7 117.7(4) . . ?
C22 O6 C14 113.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C7 120.7(5) . . ?
N2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N2 C9 H9 119.9 . . ?
N2 C9 C10 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C6 C10 H10 119.8 . . ?
C9 C10 C6 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
O4 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
O4 C11 C12 108.6(5) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
O5 C12 C11 113.4(5) . . ?
O5 C12 H12A 108.9 . . ?
O5 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O5 C13 H13A 110.0 . . ?
O5 C13 H13B 110.0 . . ?
O5 C13 C14 108.7(5) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
O6 C14 C13 109.0(5) . . ?
O6 C14 H14A 109.9 . . ?
O6 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O3 C15 H15A 109.9 . . ?
O3 C15 H15B 109.9 . . ?
O3 C15 C22 109.0(5) . 3_775 ?
H15A C15 H15B 108.3 . . ?
C22 C15 H15A 109.9 3_775 . ?
C22 C15 H15B 109.9 3_775 . ?
O3 C16 C17 115.9(5) . . ?
O3 C16 C21 124.2(5) . . ?
C21 C16 C17 119.9(5) . . ?
O4 C17 C16 116.5(5) . . ?
O4 C17 C18 124.2(5) . . ?
C18 C17 C16 119.3(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(6) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 119.8(6) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O6 C22 C15 114.6(5) . 3_775 ?
O6 C22 H22A 108.6 . . ?
O6 C22 H22B 108.6 . . ?
C15 C22 H22A 108.6 3_775 . ?
C15 C22 H22B 108.6 3_775 . ?
H22A C22 H22B 107.6 . . ?

_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_UON1
_database_code_depnum_ccdc_archive 'CCDC 2074673'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT971_UON1                
;
PROBLEM: Check Calcd Resid. Dens. 1.40A From Br3 3.92 eA-3
Check Calcd Resid. Dens. 2.71A From Br2 3.63 eA-3
Check Calcd Resid. Dens. 2.58A From Br2 3.53 eA-3
Check Calcd Resid. Dens. 0.95A From S3 3.20 eA-3
Check Calcd Resid. Dens. 2.89A From Br2 3.18 eA-3
Check Calcd Resid. Dens. 2.68A From Br2 2.96 eA-3
Check Calcd Resid. Dens. 1.39A From Br3 2.74 eA-3
Check Calcd Resid. Dens. 1.43A From Br2 2.64 eA-3
Check Calcd Resid. Dens. 1.30A From Br3 2.58 eA-3
Check Calcd Resid. Dens. 2.59A From Br2 2.51 eA-3
RESPONSE:Residual electron density is in close proximity to heavy atom 
sublattice
;

_vrf_PLAT973_UON1                
;
PROBLEM: Check Calcd Positive Resid. Density on U1 4.20 eA-3
RESPONSE:Residual electron density is in close proximity to heavy atom 
sublattice
;

_vrf_PLAT910_UON1                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 25 Note
RESPONSE:Relatively small number of missing FCF reflections are likely due to 
omissions from initial data reduction
;

# end Validation Reply Form



_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H40 Br N8 O6 U, 4(C F3 O3 S), C2 H3 N, Br'
_chemical_formula_sum            'C50 H43 Br2 F12 N9 O18 S4 U'
_chemical_formula_weight         1812.02
_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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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                   14.7704(9)
_cell_length_b                   15.7336(11)
_cell_length_c                   16.9212(12)
_cell_angle_alpha                95.192(3)
_cell_angle_beta                 115.262(2)
_cell_angle_gamma                100.904(3)
_cell_volume                     3426.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    170.01
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            129346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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                12261
_reflns_number_total             15724
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.030
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         15724
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2536
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C47-S3
 1.75 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O16 \\sim O17 \\sim O18 \\sim S4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(Br2')=0.5*(1-FVAR(2))
 Sof(Br2)=0.5*FVAR(2)
 Sof(Br3')=0.5*(1-FVAR(3))
 Sof(Br3)=0.5*FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C12(H12A,H12B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C31(H31), C4(H4), C43(H43), C26(H26), C24(H24), C35(H35), C32(H32),
 C10(H10), C16(H16), C23(H23), C36(H36), C42(H42), C1(H1), C27(H27), C30(H30),
 C29(H29), C39(H39), C20(H20), C21(H21), C38(H38), C17(H17), C9(H9), C41(H41),
 C13(H13), C2(H2), C14(H14), C19(H19), C7(H7), C22(H22), C8(H8), C44(H44)
4.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.79590(2) 0.56242(2) -0.08163(2) 0.02881(13) Uani 1 1 d . . . . .
Br1 Br 0.82574(10) 0.56153(7) -0.23890(7) 0.0516(3) Uani 1 1 d . . . . .
S2 S 0.69347(17) 0.76447(17) 0.23052(16) 0.0427(5) Uani 1 1 d . . . . .
S1 S 0.9041(2) 0.8978(3) 0.6282(2) 0.0644(9) Uani 1 1 d . . . . .
O1 O 0.7934(4) 0.4480(4) -0.0938(4) 0.0311(12) Uani 1 1 d . . . . .
O3 O 0.8929(5) 0.5556(4) 0.0682(4) 0.0338(12) Uani 1 1 d . . . . .
O2 O 0.7894(5) 0.6750(4) -0.0724(4) 0.0337(12) Uani 1 1 d . . . . .
O5 O 0.6766(5) 0.5457(4) -0.0212(5) 0.0401(14) Uani 1 1 d . . . . .
O6 O 0.6230(6) 0.5280(5) 0.7973(4) 0.0463(17) Uani 1 1 d . . . . .
O12 O 0.6961(5) 0.7076(4) 0.1619(4) 0.0411(14) Uani 1 1 d . . . . .
N6 N 0.3754(5) 0.1605(4) 0.1500(5) 0.0309(14) Uani 1 1 d . . . . .
O4 O 0.9791(5) 0.6229(5) 0.9723(6) 0.0521(19) Uani 1 1 d . . . . .
O10 O 0.7889(5) 0.8252(4) 0.2906(5) 0.0446(15) Uani 1 1 d . . . . .
N8 N 0.5778(6) 0.4742(5) 0.7187(5) 0.0369(16) Uani 1 1 d . . . . .
N1 N 0.9448(5) 0.6213(5) 0.1403(5) 0.0307(14) Uani 1 1 d . . . . .
N7 N 0.3130(5) 0.1899(5) 0.3028(5) 0.0352(16) Uani 1 1 d . . . . .
N4 N 1.0280(5) 0.6763(5) 0.9379(6) 0.0404(18) Uani 1 1 d . . . . .
N3 N 1.2657(5) 0.9390(5) 0.7332(5) 0.0328(15) Uani 1 1 d . . . . .
N5 N 0.6335(5) 0.4815(5) 0.0067(5) 0.0320(14) Uani 1 1 d . . . . .
N2 N 1.1948(6) 0.9441(5) 0.5294(5) 0.0401(17) Uani 1 1 d . . . . .
C5 C 0.8924(7) 0.6720(6) 0.1622(6) 0.0369(18) Uani 1 1 d . . . . .
H5 H 0.8209 0.6649 0.1246 0.044 Uiso 1 1 calc R U . . .
F2 F 0.8277(7) 0.7280(7) 0.5812(8) 0.104(3) Uani 1 1 d . . . . .
C31 C 0.4654(7) 0.2179(6) 0.2083(6) 0.0379(19) Uani 1 1 d . . . . .
H31 H 0.4944 0.2130 0.2692 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9433(7) 0.7346(6) 0.2398(6) 0.0363(18) Uani 1 1 d . . . . .
H4 H 0.9063 0.7704 0.2555 0.044 Uiso 1 1 calc R U . . .
O8 O 0.9886(7) 0.9542(7) 0.6217(7) 0.082(3) Uani 1 1 d . . . . .
C28 C 0.4753(6) 0.2857(6) 0.0919(6) 0.0319(16) Uani 1 1 d . . . . .
C43 C 0.4985(7) 0.4950(6) 0.6532(6) 0.0368(18) Uani 1 1 d . . . . .
H43 H 0.4782 0.5467 0.6646 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5317(6) 0.3523(6) 0.0610(5) 0.0336(17) Uani 1 1 d . . . . .
C26 C 0.5693(7) 0.4400(6) 0.1066(6) 0.0391(19) Uani 1 1 d . . . . .
H26 H 0.5608 0.4558 0.1580 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4185(6) 0.3042(6) 0.4658(6) 0.0335(17) Uani 1 1 d . . . . .
C24 C 0.5485(7) 0.3327(6) -0.0127(6) 0.0362(18) Uani 1 1 d . . . . .
H24 H 0.5247 0.2739 -0.0452 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3645(7) 0.1589(6) 0.3773(6) 0.040(2) Uani 1 1 d . . . . .
H35 H 0.3641 0.0982 0.3739 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5164(7) 0.2831(6) 0.1825(6) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.5776 0.3251 0.2249 0.048 Uiso 1 1 calc R U . . .
C18 C 1.1302(6) 0.7827(6) 0.8663(6) 0.0343(17) Uani 1 1 d . . . . .
C15 C 1.1781(6) 0.8377(6) 0.8204(6) 0.0311(16) Uani 1 1 d . . . . .
C10 C 1.0442(7) 0.8376(7) 0.4206(6) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.9729 0.8093 0.3979 0.052 Uiso 1 1 calc R U . . .
F6 F 0.5763(11) 0.6319(9) 0.2423(7) 0.154(6) Uani 1 1 d . U . . .
C16 C 1.1753(7) 0.9251(6) 0.8199(6) 0.0347(18) Uani 1 1 d . . . . .
H16 H 1.1435 0.9516 0.8505 0.042 Uiso 1 1 calc R U . . .
O7 O 0.9201(8) 0.8896(9) 0.7171(7) 0.089(3) Uani 1 1 d . . . . .
F3 F 0.8841(8) 0.7851(8) 0.4966(7) 0.111(4) Uani 1 1 d . . . . .
C23 C 0.5989(7) 0.3973(6) -0.0385(6) 0.0365(19) Uani 1 1 d . . . . .
H23 H 0.6099 0.3831 -0.0889 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4172(7) 0.2165(6) 0.4577(6) 0.0372(18) Uani 1 1 d . . . . .
H36 H 0.4541 0.1948 0.5097 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6081(8) 0.4010(7) 0.7032(6) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.6650 0.3875 0.7495 0.057 Uiso 1 1 calc R U . . .
C1 C 1.0469(7) 0.6306(7) 0.1929(6) 0.043(2) Uani 1 1 d . . . . .
H1 H 1.0821 0.5935 0.1762 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6186(7) 0.5035(6) 0.0772(6) 0.0375(18) Uani 1 1 d . . . . .
H27 H 0.6420 0.5632 0.1074 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3351(7) 0.1640(6) 0.0637(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.2724 0.1226 0.0230 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3827(7) 0.2262(6) 0.0328(6) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.3525 0.2287 -0.0288 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3105(7) 0.2741(7) 0.3072(6) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.2734 0.2941 0.2541 0.050 Uiso 1 1 calc R U . . .
C20 C 1.1065(8) 0.6548(7) 0.9279(8) 0.048(2) Uani 1 1 d . . . . .
H20 H 1.1256 0.6024 0.9448 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9984(8) 0.7483(7) 0.9146(9) 0.054(3) Uani 1 1 d . . . . .
H21 H 0.9411 0.7614 0.9205 0.065 Uiso 1 1 calc R U . . .
C3 C 1.0488(7) 0.7461(6) 0.2956(6) 0.0362(18) Uani 1 1 d . . . . .
C6 C 1.1009(7) 0.8140(6) 0.3779(6) 0.0384(19) Uani 1 1 d . . . . .
F1 F 0.9921(7) 0.7719(8) 0.6246(8) 0.119(4) Uani 1 1 d . . . . .
F4 F 0.7388(15) 0.6523(9) 0.3285(9) 0.147(6) Uani 1 1 d . U . . .
C38 C 0.3607(7) 0.3332(7) 0.3875(6) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.3562 0.3928 0.3898 0.051 Uiso 1 1 calc R U . . .
C17 C 1.2188(7) 0.9741(6) 0.7749(6) 0.0367(18) Uani 1 1 d . . . . .
H17 H 1.2151 1.0337 0.7738 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0942(8) 0.9041(7) 0.4978(6) 0.042(2) Uani 1 1 d . . . . .
H9 H 1.0566 0.9207 0.5276 0.051 Uiso 1 1 calc R U . . .
O9 O 0.8021(8) 0.9085(9) 0.5698(8) 0.094(4) Uani 1 1 d . . . . .
C41 C 0.5572(7) 0.3459(7) 0.6207(7) 0.046(2) Uani 1 1 d . . . . .
H41 H 0.5793 0.2950 0.6104 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3222(8) 0.0925(6) 0.1815(6) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.3748 0.0717 0.2297 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2798 0.0415 0.1319 0.049 Uiso 1 1 calc R U . . .
C13 C 1.2677(8) 0.8542(6) 0.7315(7) 0.045(2) Uani 1 1 d . . . . .
H13 H 1.2995 0.8294 0.7000 0.054 Uiso 1 1 calc R U . . .
O11 O 0.6094(8) 0.8060(8) 0.1977(8) 0.107(4) Uani 1 1 d . U . . .
C2 C 1.0992(8) 0.6921(7) 0.2687(6) 0.044(2) Uani 1 1 d . . . . .
H2 H 1.1712 0.6985 0.3041 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4734(6) 0.3650(6) 0.5526(5) 0.0321(16) Uani 1 1 d . . . . .
F5 F 0.6597(10) 0.7311(10) 0.3625(7) 0.150(6) Uani 1 1 d . U . . .
C34 C 0.2524(7) 0.1256(7) 0.2161(6) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.2064 0.1543 0.1713 0.050 Uiso 1 1 calc R U . . .
H34B H 0.2084 0.0746 0.2239 0.050 Uiso 1 1 calc R U . . .
C14 C 1.2257(8) 0.8029(7) 0.7735(8) 0.046(2) Uani 1 1 d . . . . .
H14 H 1.2285 0.7430 0.7712 0.056 Uiso 1 1 calc R U . . .
C19 C 1.1592(8) 0.7077(8) 0.8937(8) 0.052(3) Uani 1 1 d . . . . .
H19 H 1.2162 0.6929 0.8887 0.062 Uiso 1 1 calc R U . . .
C12 C 1.3186(7) 0.9960(7) 0.6917(7) 0.044(2) Uani 1 1 d . . . . .
H12A H 1.3639 0.9649 0.6777 0.053 Uiso 1 1 calc R U . . .
H12B H 1.3633 1.0509 0.7354 0.053 Uiso 1 1 calc R U . . .
C7 C 1.2061(7) 0.8560(7) 0.4143(7) 0.048(2) Uani 1 1 d . . . . .
H7 H 1.2464 0.8404 0.3868 0.058 Uiso 1 1 calc R U . . .
C11 C 1.2440(9) 1.0204(7) 0.6063(7) 0.053(3) Uani 1 1 d . . . . .
H11A H 1.1894 1.0401 0.6164 0.064 Uiso 1 1 calc R U . . .
H11B H 1.2823 1.0701 0.5916 0.064 Uiso 1 1 calc R U . . .
C22 C 1.0526(8) 0.8054(6) 0.8810(8) 0.049(3) Uani 1 1 d . . . . .
H22 H 1.0356 0.8596 0.8686 0.059 Uiso 1 1 calc R U . . .
C8 C 1.2507(8) 0.9197(7) 0.4898(7) 0.049(3) Uani 1 1 d . . . . .
H8 H 1.3225 0.9474 0.5148 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4467(7) 0.4424(7) 0.5702(7) 0.041(2) Uani 1 1 d . . . . .
H44 H 0.3920 0.4588 0.5243 0.050 Uiso 1 1 calc R U . . .
C45 C 0.9009(9) 0.7921(10) 0.5822(10) 0.071(4) Uani 1 1 d . . . . .
C46 C 0.669(2) 0.6904(15) 0.2965(11) 0.127(11) Uani 1 1 d . . . . .
S3 S 0.6784(3) 0.3167(3) 0.4494(2) 0.0750(10) Uani 1 1 d D . . . .
S4 S 0.6023(4) 0.0928(3) 0.6792(4) 0.0920(13) Uani 1 1 d . U . . .
O13 O 0.5977(8) 0.3512(8) 0.4029(7) 0.087(3) Uani 1 1 d . . . . .
O14 O 0.6578(10) 0.2248(9) 0.3995(7) 0.105(4) Uani 1 1 d . . . . .
O18 O 0.6839(10) 0.0488(7) 0.6938(9) 0.097(3) Uani 1 1 d . U . . .
O16 O 0.6005(10) 0.1529(9) 0.6199(10) 0.106(4) Uani 1 1 d . U . . .
O15 O 0.7113(11) 0.3183(9) 0.5382(7) 0.102(4) Uani 1 1 d . . . . .
F10 F 0.5865(10) 0.2134(10) 0.7877(11) 0.148(5) Uani 1 1 d . . . . .
F11 F 0.7376(12) 0.2218(9) 0.8076(13) 0.162(6) Uani 1 1 d . . . . .
F7 F 0.7648(14) 0.3637(13) 0.3549(12) 0.175(7) Uani 1 1 d . U . . .
F12 F 0.6695(18) 0.1213(11) 0.8498(12) 0.183(7) Uani 1 1 d . U . . .
F9 F 0.8646(12) 0.3428(14) 0.4781(16) 0.212(8) Uani 1 1 d . U . . .
O17 O 0.5217(14) 0.0407(13) 0.6580(15) 0.180(7) Uani 1 1 d . U . . .
F8 F 0.8109(14) 0.4567(11) 0.4662(12) 0.182(7) Uani 1 1 d . U . . .
C48 C 0.6380(15) 0.1596(12) 0.7804(16) 0.097(6) Uani 1 1 d . . . . .
C47 C 0.7869(16) 0.3762(17) 0.443(2) 0.135(8) Uani 1 1 d D U . . .
C49 C 0.9013(19) 0.4683(14) 0.2734(16) 0.101(6) Uani 1 1 d . . . . .
N9 N 0.8254(19) 0.4698(17) 0.2193(15) 0.148(9) Uani 1 1 d . . . . .
C50 C 0.992(2) 0.461(2) 0.3393(19) 0.157(10) Uani 1 1 d . U . . .
H50A H 1.0019 0.4917 0.3966 0.236 Uiso 1 1 calc R U . . .
H50B H 1.0492 0.4869 0.3275 0.236 Uiso 1 1 calc R U . . .
H50C H 0.9887 0.3983 0.3412 0.236 Uiso 1 1 calc R U . . .
Br2 Br 0.9750(4) 0.9684(3) 0.0273(3) 0.0517(19) Uani 0.203(5) 1 d . . P A 1
Br3 Br 0.5280(6) 0.0268(5) -0.0372(5) 0.085(3) Uani 0.223(6) 1 d . . P B 1
Br2' Br 0.9451(7) 0.9365(8) -0.0595(6) 0.148(4) Uani 0.297(5) 1 d . . P A 2
Br3' Br 0.4890(12) -0.0354(12) -0.1139(8) 0.214(8) Uani 0.277(6) 1 d . . P B 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 Br1 2.8763(11) . ?
U1 O1 1.784(6) . ?
U1 O3 2.345(6) . ?
U1 O2 1.788(6) . ?
U1 O5 2.374(6) . ?
U1 O6 2.414(7) 1_554 ?
U1 O4 2.412(7) 1_554 ?
S2 O12 1.420(7) . ?
S2 O10 1.422(7) . ?
S2 O11 1.436(10) . ?
S2 C46 1.777(19) . ?
S1 O8 1.441(8) . ?
S1 O7 1.442(9) . ?
S1 O9 1.459(10) . ?
S1 C45 1.754(16) . ?
O3 N1 1.349(9) . ?
O5 N5 1.322(9) . ?
O6 U1 2.414(7) 1_556 ?
O6 N8 1.326(10) . ?
N6 C31 1.350(11) . ?
N6 C30 1.332(11) . ?
N6 C33 1.480(11) . ?
O4 U1 2.412(7) 1_556 ?
O4 N4 1.336(10) . ?
N8 C43 1.346(11) . ?
N8 C42 1.355(12) . ?
N1 C5 1.340(11) . ?
N1 C1 1.354(12) . ?
N7 C35 1.355(12) . ?
N7 C39 1.329(13) . ?
N7 C34 1.499(11) . ?
N4 C20 1.338(13) . ?
N4 C21 1.324(12) . ?
N3 C17 1.332(11) . ?
N3 C13 1.338(12) . ?
N3 C12 1.492(11) . ?
N5 C23 1.353(11) . ?
N5 C27 1.330(11) . ?
N2 C9 1.340(12) . ?
N2 C11 1.498(12) . ?
N2 C8 1.350(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(12) . ?
F2 C45 1.325(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.399(13) . ?
C28 C25 1.485(12) . ?
C28 C32 1.395(12) . ?
C28 C29 1.388(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(14) . ?
C25 C26 1.400(12) . ?
C25 C24 1.391(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(13) . ?
C37 C36 1.370(13) . ?
C37 C38 1.409(12) . ?
C37 C40 1.471(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.359(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(13) . ?
C32 H32 0.9500 . ?
C18 C15 1.487(11) . ?
C18 C19 1.383(13) . ?
C18 C22 1.373(12) . ?
C15 C16 1.384(12) . ?
C15 C14 1.403(13) . ?
C10 H10 0.9500 . ?
C10 C6 1.395(12) . ?
C10 C9 1.408(13) . ?
F6 C46 1.365(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(12) . ?
F3 C45 1.352(18) . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.379(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.351(14) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.369(13) . ?
C29 H29 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.382(14) . ?
C20 H20 0.9500 . ?
C20 C19 1.364(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(12) . ?
C3 C6 1.476(12) . ?
C3 C2 1.394(13) . ?
C6 C7 1.397(13) . ?
F1 C45 1.344(16) . ?
F4 C46 1.24(3) . ?
C38 H38 0.9500 . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.391(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.528(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.353(15) . ?
C2 H2 0.9500 . ?
C40 C44 1.395(13) . ?
F5 C46 1.31(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C14 H14 0.9500 . ?
C19 H19 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.533(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C22 H22 0.9500 . ?
C8 H8 0.9500 . ?
C44 H44 0.9500 . ?
S3 O13 1.362(10) . ?
S3 O14 1.513(12) . ?
S3 O15 1.364(11) . ?
S3 C47 1.745(10) . ?
S4 O18 1.444(11) . ?
S4 O16 1.436(14) . ?
S4 O17 1.196(17) . ?
S4 C48 1.73(2) . ?
F10 C48 1.272(19) . ?
F11 C48 1.46(2) . ?
F7 C47 1.37(3) . ?
F12 C48 1.31(2) . ?
F9 C47 1.28(3) . ?
F8 C47 1.23(3) . ?
C49 N9 1.11(3) . ?
C49 C50 1.36(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Br2 Br2 1.689(11) 2_775 ?
Br3 Br3 1.948(17) 2_655 ?
Br2' Br2' 2.437(19) 2_775 ?

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
O1 U1 Br1 87.00(19) . . ?
O1 U1 O3 80.6(2) . . ?
O1 U1 O2 176.3(2) . . ?
O1 U1 O5 93.4(2) . . ?
O1 U1 O6 89.8(3) . 1_554 ?
O1 U1 O4 98.8(3) . 1_554 ?
O3 U1 Br1 137.50(15) . . ?
O3 U1 O5 74.6(2) . . ?
O3 U1 O6 144.0(2) . 1_554 ?
O3 U1 O4 67.2(2) . 1_554 ?
O2 U1 Br1 93.8(2) . . ?
O2 U1 O3 101.1(2) . . ?
O2 U1 O5 84.0(3) . . ?
O2 U1 O6 86.9(3) . 1_554 ?
O2 U1 O4 85.0(3) . 1_554 ?
O5 U1 Br1 147.12(17) . . ?
O5 U1 O6 71.5(2) . 1_554 ?
O5 U1 O4 137.1(3) . 1_554 ?
O6 U1 Br1 75.63(18) 1_554 . ?
O4 U1 Br1 74.9(2) 1_554 . ?
O4 U1 O6 148.8(3) 1_554 1_554 ?
O12 S2 O10 116.0(4) . . ?
O12 S2 O11 112.7(5) . . ?
O12 S2 C46 102.6(8) . . ?
O10 S2 O11 112.5(5) . . ?
O10 S2 C46 104.1(7) . . ?
O11 S2 C46 107.8(12) . . ?
O8 S1 O9 114.5(7) . . ?
O8 S1 C45 103.5(6) . . ?
O7 S1 O8 115.9(6) . . ?
O7 S1 O9 114.7(7) . . ?
O7 S1 C45 103.0(8) . . ?
O9 S1 C45 102.9(7) . . ?
N1 O3 U1 129.6(5) . . ?
N5 O5 U1 135.5(5) . . ?
N8 O6 U1 132.3(5) . 1_556 ?
C31 N6 C33 120.1(7) . . ?
C30 N6 C31 120.0(7) . . ?
C30 N6 C33 119.9(7) . . ?
N4 O4 U1 129.1(5) . 1_556 ?
O6 N8 C43 116.9(7) . . ?
O6 N8 C42 122.8(7) . . ?
C43 N8 C42 120.3(8) . . ?
O3 N1 C1 119.6(7) . . ?
C5 N1 O3 119.0(7) . . ?
C5 N1 C1 121.2(8) . . ?
C35 N7 C34 118.4(8) . . ?
C39 N7 C35 121.0(8) . . ?
C39 N7 C34 120.5(7) . . ?
O4 N4 C20 118.4(8) . . ?
C21 N4 O4 119.9(8) . . ?
C21 N4 C20 121.7(8) . . ?
C17 N3 C13 119.8(8) . . ?
C17 N3 C12 119.3(8) . . ?
C13 N3 C12 120.8(8) . . ?
O5 N5 C23 121.2(7) . . ?
O5 N5 C27 117.6(7) . . ?
C27 N5 C23 120.9(8) . . ?
C9 N2 C11 119.3(8) . . ?
C9 N2 C8 120.9(8) . . ?
C8 N2 C11 119.7(8) . . ?
N1 C5 H5 120.3 . . ?
N1 C5 C4 119.4(8) . . ?
C4 C5 H5 120.3 . . ?
N6 C31 H31 118.9 . . ?
N6 C31 C32 122.2(8) . . ?
C32 C31 H31 118.9 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(8) . . ?
C3 C4 H4 119.5 . . ?
C32 C28 C25 119.2(7) . . ?
C29 C28 C25 121.4(8) . . ?
C29 C28 C32 119.4(8) . . ?
N8 C43 H43 119.7 . . ?
N8 C43 C44 120.7(8) . . ?
C44 C43 H43 119.7 . . ?
C26 C25 C28 119.3(8) . . ?
C24 C25 C28 123.5(8) . . ?
C24 C25 C26 117.2(8) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C36 C37 C38 116.9(8) . . ?
C36 C37 C40 121.9(8) . . ?
C38 C37 C40 121.1(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(8) . . ?
C23 C24 H24 119.8 . . ?
N7 C35 H35 120.5 . . ?
N7 C35 C36 119.0(9) . . ?
C36 C35 H35 120.5 . . ?
C31 C32 C28 117.7(8) . . ?
C31 C32 H32 121.2 . . ?
C28 C32 H32 121.2 . . ?
C19 C18 C15 122.6(8) . . ?
C22 C18 C15 119.5(8) . . ?
C22 C18 C19 117.9(8) . . ?
C16 C15 C18 121.5(8) . . ?
C16 C15 C14 116.8(8) . . ?
C14 C15 C18 121.6(8) . . ?
C6 C10 H10 120.5 . . ?
C6 C10 C9 119.1(8) . . ?
C9 C10 H10 120.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(8) . . ?
C17 C16 H16 120.0 . . ?
N5 C23 C24 120.8(8) . . ?
N5 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C37 C36 H36 118.8 . . ?
C35 C36 C37 122.4(8) . . ?
C35 C36 H36 118.8 . . ?
N8 C42 H42 119.7 . . ?
N8 C42 C41 120.7(9) . . ?
C41 C42 H42 119.7 . . ?
N1 C1 H1 119.6 . . ?
C2 C1 N1 120.8(9) . . ?
C2 C1 H1 119.6 . . ?
N5 C27 C26 120.2(8) . . ?
N5 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N6 C30 H30 119.5 . . ?
N6 C30 C29 121.1(8) . . ?
C29 C30 H30 119.5 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(8) . . ?
C30 C29 H29 120.2 . . ?
N7 C39 H39 119.3 . . ?
N7 C39 C38 121.3(8) . . ?
C38 C39 H39 119.3 . . ?
N4 C20 H20 119.8 . . ?
N4 C20 C19 120.4(9) . . ?
C19 C20 H20 119.8 . . ?
N4 C21 H21 120.3 . . ?
N4 C21 C22 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C4 C3 C6 119.5(8) . . ?
C4 C3 C2 117.0(8) . . ?
C2 C3 C6 123.6(8) . . ?
C10 C6 C3 119.6(8) . . ?
C10 C6 C7 118.7(8) . . ?
C7 C6 C3 121.6(8) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(9) . . ?
C39 C38 H38 120.4 . . ?
N3 C17 C16 121.0(8) . . ?
N3 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N2 C9 C10 120.2(8) . . ?
N2 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0(9) . . ?
C40 C41 H41 120.0 . . ?
N6 C33 H33A 108.9 . . ?
N6 C33 H33B 108.9 . . ?
N6 C33 C34 113.3(8) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N3 C13 H13 119.1 . . ?
N3 C13 C14 121.8(9) . . ?
C14 C13 H13 119.1 . . ?
C1 C2 C3 120.7(9) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C41 C40 C37 119.2(8) . . ?
C41 C40 C44 117.6(8) . . ?
C44 C40 C37 123.2(8) . . ?
N7 C34 C33 112.4(7) . . ?
N7 C34 H34A 109.1 . . ?
N7 C34 H34B 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(9) . . ?
C13 C14 H14 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(9) . . ?
C20 C19 H19 119.8 . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
N3 C12 C11 113.8(8) . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(9) . . ?
C8 C7 H7 120.2 . . ?
N2 C11 C12 111.7(9) . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C18 C22 C21 119.9(9) . . ?
C18 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N2 C8 C7 121.4(9) . . ?
N2 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C43 C44 C40 120.6(8) . . ?
C43 C44 H44 119.7 . . ?
C40 C44 H44 119.7 . . ?
F2 C45 S1 114.4(11) . . ?
F2 C45 F3 105.1(12) . . ?
F2 C45 F1 108.0(14) . . ?
F3 C45 S1 112.5(12) . . ?
F1 C45 S1 111.8(10) . . ?
F1 C45 F3 104.3(12) . . ?
F6 C46 S2 106.4(15) . . ?
F4 C46 S2 112.0(15) . . ?
F4 C46 F6 111(2) . . ?
F4 C46 F5 107.7(19) . . ?
F5 C46 S2 111.6(18) . . ?
F5 C46 F6 107.6(18) . . ?
O13 S3 O14 108.3(7) . . ?
O13 S3 C47 107.5(12) . . ?
O14 S3 C47 104.1(11) . . ?
O15 S3 O13 120.2(8) . . ?
O15 S3 O14 111.3(7) . . ?
O15 S3 C47 104.1(12) . . ?
O18 S4 C48 106.0(9) . . ?
O16 S4 O18 110.2(7) . . ?
O16 S4 C48 104.7(9) . . ?
O17 S4 O18 111.0(12) . . ?
O17 S4 O16 115.2(15) . . ?
O17 S4 C48 109.0(12) . . ?
F10 C48 S4 121.5(18) . . ?
F10 C48 F11 99.4(15) . . ?
F10 C48 F12 111.2(19) . . ?
F11 C48 S4 109.2(13) . . ?
F12 C48 S4 115.1(13) . . ?
F12 C48 F11 95.7(19) . . ?
F7 C47 S3 106.9(15) . . ?
F9 C47 S3 111.9(19) . . ?
F9 C47 F7 103(2) . . ?
F8 C47 S3 117.7(19) . . ?
F8 C47 F7 104(2) . . ?
F8 C47 F9 112(2) . . ?
N9 C49 C50 176(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 N1 C5 60.9(10) . . . . ?
U1 O3 N1 C1 -124.0(8) . . . . ?
U1 O5 N5 C23 -41.7(11) . . . . ?
U1 O5 N5 C27 143.0(7) . . . . ?
U1 O6 N8 C43 -153.2(7) 1_556 . . . ?
U1 O6 N8 C42 27.2(14) 1_556 . . . ?
U1 O4 N4 C20 -130.9(8) 1_556 . . . ?
U1 O4 N4 C21 49.2(14) 1_556 . . . ?
O3 N1 C5 C4 174.8(8) . . . . ?
O3 N1 C1 C2 -175.6(9) . . . . ?
O5 N5 C23 C24 -175.6(8) . . . . ?
O5 N5 C27 C26 176.7(8) . . . . ?
O6 N8 C43 C44 -179.2(9) . . . . ?
O6 N8 C42 C41 178.5(10) . . . . ?
O12 S2 C46 F6 -60(2) . . . . ?
O12 S2 C46 F4 61.7(14) . . . . ?
O12 S2 C46 F5 -177.5(16) . . . . ?
N6 C31 C32 C28 -3.6(15) . . . . ?
N6 C30 C29 C28 1.2(16) . . . . ?
N6 C33 C34 N7 -70.7(10) . . . . ?
O4 N4 C20 C19 -179.5(10) . . . . ?
O4 N4 C21 C22 178.0(10) . . . . ?
O10 S2 C46 F6 178.4(17) . . . . ?
O10 S2 C46 F4 -59.6(15) . . . . ?
O10 S2 C46 F5 61(2) . . . . ?
N8 C43 C44 C40 1.7(14) . . . . ?
N8 C42 C41 C40 -0.4(18) . . . . ?
N1 C5 C4 C3 0.3(14) . . . . ?
N1 C1 C2 C3 1.4(16) . . . . ?
N7 C35 C36 C37 1.0(14) . . . . ?
N7 C39 C38 C37 2.1(15) . . . . ?
N4 C20 C19 C18 -2.0(18) . . . . ?
N4 C21 C22 C18 5.0(19) . . . . ?
N3 C13 C14 C15 0.1(16) . . . . ?
N3 C12 C11 N2 -74.2(11) . . . . ?
C5 N1 C1 C2 -0.6(15) . . . . ?
C5 C4 C3 C6 179.7(9) . . . . ?
C5 C4 C3 C2 0.4(14) . . . . ?
C31 N6 C30 C29 -1.1(15) . . . . ?
C31 N6 C33 C34 85.1(10) . . . . ?
C4 C3 C6 C10 28.7(14) . . . . ?
C4 C3 C6 C7 -151.0(10) . . . . ?
C4 C3 C2 C1 -1.2(15) . . . . ?
O8 S1 C45 F2 179.9(11) . . . . ?
O8 S1 C45 F3 -60.2(10) . . . . ?
O8 S1 C45 F1 56.8(13) . . . . ?
C28 C25 C26 C27 -177.7(8) . . . . ?
C28 C25 C24 C23 178.6(8) . . . . ?
C43 N8 C42 C41 -1.1(17) . . . . ?
C25 C28 C32 C31 -176.6(9) . . . . ?
C25 C28 C29 C30 177.7(9) . . . . ?
C25 C26 C27 N5 -2.0(14) . . . . ?
C25 C24 C23 N5 0.0(14) . . . . ?
C26 C25 C24 C23 -0.5(13) . . . . ?
C37 C40 C44 C43 177.9(8) . . . . ?
C24 C25 C26 C27 1.5(14) . . . . ?
C35 N7 C39 C38 0.5(14) . . . . ?
C35 N7 C34 C33 -72.2(10) . . . . ?
C32 C28 C25 C26 -46.4(12) . . . . ?
C32 C28 C25 C24 134.4(9) . . . . ?
C32 C28 C29 C30 -2.4(15) . . . . ?
C18 C15 C16 C17 -178.6(8) . . . . ?
C18 C15 C14 C13 179.3(9) . . . . ?
C15 C18 C19 C20 -173.8(10) . . . . ?
C15 C18 C22 C21 172.4(10) . . . . ?
C15 C16 C17 N3 -1.5(14) . . . . ?
C10 C6 C7 C8 -0.9(17) . . . . ?
C16 C15 C14 C13 1.0(14) . . . . ?
O7 S1 C45 F2 58.9(12) . . . . ?
O7 S1 C45 F3 178.7(9) . . . . ?
O7 S1 C45 F1 -64.3(12) . . . . ?
C23 N5 C27 C26 1.4(13) . . . . ?
C36 C37 C38 C39 -3.1(14) . . . . ?
C36 C37 C40 C41 26.2(13) . . . . ?
C36 C37 C40 C44 -154.7(9) . . . . ?
C42 N8 C43 C44 0.4(15) . . . . ?
C42 C41 C40 C37 -178.5(10) . . . . ?
C42 C41 C40 C44 2.4(15) . . . . ?
C1 N1 C5 C4 -0.2(13) . . . . ?
C27 N5 C23 C24 -0.4(13) . . . . ?
C30 N6 C31 C32 2.4(15) . . . . ?
C30 N6 C33 C34 -96.0(10) . . . . ?
C29 C28 C25 C26 133.5(10) . . . . ?
C29 C28 C25 C24 -45.7(13) . . . . ?
C29 C28 C32 C31 3.5(14) . . . . ?
C39 N7 C35 C36 -2.0(14) . . . . ?
C39 N7 C34 C33 112.1(10) . . . . ?
C20 N4 C21 C22 -1.9(18) . . . . ?
C21 N4 C20 C19 0.5(18) . . . . ?
C3 C6 C7 C8 178.8(10) . . . . ?
C6 C10 C9 N2 0.2(16) . . . . ?
C6 C3 C2 C1 179.5(10) . . . . ?
C6 C7 C8 N2 -1.0(18) . . . . ?
C38 C37 C36 C35 1.6(13) . . . . ?
C38 C37 C40 C41 -156.8(9) . . . . ?
C38 C37 C40 C44 22.3(13) . . . . ?
C17 N3 C13 C14 -1.9(15) . . . . ?
C17 N3 C12 C11 -73.0(11) . . . . ?
C9 N2 C11 C12 109.0(11) . . . . ?
C9 N2 C8 C7 2.5(17) . . . . ?
C9 C10 C6 C3 -178.4(9) . . . . ?
C9 C10 C6 C7 1.3(16) . . . . ?
O9 S1 C45 F2 -60.6(13) . . . . ?
O9 S1 C45 F3 59.3(10) . . . . ?
O9 S1 C45 F1 176.3(11) . . . . ?
C41 C40 C44 C43 -3.0(14) . . . . ?
C33 N6 C31 C32 -178.6(9) . . . . ?
C33 N6 C30 C29 179.9(10) . . . . ?
C13 N3 C17 C16 2.6(13) . . . . ?
C13 N3 C12 C11 109.2(10) . . . . ?
O11 S2 C46 F6 59(2) . . . . ?
O11 S2 C46 F4 -179.2(13) . . . . ?
O11 S2 C46 F5 -58.4(18) . . . . ?
C2 C3 C6 C10 -152.1(10) . . . . ?
C2 C3 C6 C7 28.3(16) . . . . ?
C40 C37 C36 C35 178.7(8) . . . . ?
C40 C37 C38 C39 179.8(9) . . . . ?
C34 N7 C35 C36 -177.7(8) . . . . ?
C34 N7 C39 C38 176.0(9) . . . . ?
C14 C15 C16 C17 -0.3(13) . . . . ?
C19 C18 C15 C16 -158.0(10) . . . . ?
C19 C18 C15 C14 23.8(14) . . . . ?
C19 C18 C22 C21 -6.4(17) . . . . ?
C12 N3 C17 C16 -175.3(8) . . . . ?
C12 N3 C13 C14 175.9(9) . . . . ?
C11 N2 C9 C10 174.1(10) . . . . ?
C11 N2 C8 C7 -173.7(11) . . . . ?
C22 C18 C15 C16 23.2(13) . . . . ?
C22 C18 C15 C14 -155.0(10) . . . . ?
C22 C18 C19 C20 5.0(17) . . . . ?
C8 N2 C9 C10 -2.1(16) . . . . ?
C8 N2 C11 C12 -74.8(11) . . . . ?
O13 S3 C47 F7 -62(2) . . . . ?
O13 S3 C47 F9 -174(2) . . . . ?
O13 S3 C47 F8 54(3) . . . . ?
O14 S3 C47 F7 53(2) . . . . ?
O14 S3 C47 F9 -59(2) . . . . ?
O14 S3 C47 F8 169(2) . . . . ?
O18 S4 C48 F10 173.6(14) . . . . ?
O18 S4 C48 F11 59.0(14) . . . . ?
O18 S4 C48 F12 -47.2(18) . . . . ?
O16 S4 C48 F10 57.0(16) . . . . ?
O16 S4 C48 F11 -57.6(14) . . . . ?
O16 S4 C48 F12 -163.8(16) . . . . ?
O15 S3 C47 F7 169.3(18) . . . . ?
O15 S3 C47 F9 58(2) . . . . ?
O15 S3 C47 F8 -75(3) . . . . ?
O17 S4 C48 F10 -67(2) . . . . ?
O17 S4 C48 F11 178.6(17) . . . . ?
O17 S4 C48 F12 72(2) . . . . ?

_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_UCER2
_database_code_depnum_ccdc_archive 'CCDC 2074672'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_UCER2               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C103 Check
RESPONSE:High disordered solvent molecule can not be resolved accurately 
;

_vrf_PLAT415_UCER2               
;
PROBLEM: Short Inter D-H..H-X H9B ..H52B . 1.92 Ang.
-1+x,y,z = 1_455 Check
RESPONSE:Water oxygen hydrogen atom positions omitted from structural model 
due to partial disorder of lattice water molecules
;

_vrf_PLAT420_UCER2               
;
PROBLEM:D-H Bond Without Acceptor O9 --H9B . Please Check
RESPONSE:Hydrogen positions on the oxygen atoms in close proximity to heavy 
atom are not accurate and some relavant hydrogen bonds are not found
;


_vrf_PLAT910_UCER2               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 25 Note
RESPONSE:Relatively small number of missing FCF reflections are likely due to 
omissions from initial data reduction
;

_vrf_PLAT971_UCER2               
;
PROBLEM: Check Calcd Resid. Dens. 1.05A From S1 2.54 eA-3
RESPONSE:Residual electron density is in close proximity to heavy atom 
sublattice
;

# end Validation Reply Form

_audit_creation_date             2021-03-31
_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         
'C44 H44 Br4 N8 O10 U2, 4(C F3 O3 S), C12 H16 O4, C24 H31 O8, C12 H15 O4, 3(C2 H3 N), C N'
_chemical_formula_sum            'C103 H115 Br4 F12 N12 O38 S4 U2'
_chemical_formula_weight         3281.00
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   14.5959(10)
_cell_length_b                   18.9025(12)
_cell_length_c                   23.5892(15)
_cell_angle_alpha                107.154(2)
_cell_angle_beta                 91.889(3)
_cell_angle_gamma                100.382(3)
_cell_volume                     6091.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.5636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3234
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            138777
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.969
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18897
_reflns_number_total             23248
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.469
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1583
_refine_ls_number_reflns         23248
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.071
_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)+(0.0494P)²+58.1554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S3-C95
 1.8 with sigma of 0.01
 F7-C95
 1.4 with sigma of 0.01
 F8-C95
 1.4 with sigma of 0.01
 F9-C95
 1.4 with sigma of 0.01
 U2-H10A \\sim U2-H10B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O27) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O33) \\sim Ueq,
Uanis(O34) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Free rotating group:
 O10(H10A,H10B)
3.b Rotating group:
 O9(H9A,H9B)
3.c Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C35(H35A,H35B), C66(H66A,H66B), C11(H11A,H11B), C80(H80A,
 H80B), C23(H23A,H23B), C22(H22A,H22B), C34(H34A,H34B), C65(H65A,H65B),
 C67(H67A,H67B), C91(H91A,H91B), C68(H68A,H68B), C18(H18A,H18B), C21(H21A,H21B),
  C53(H53A,H53B), C64(H64A,H64B), C52(H52A,H52B), C56(H56A,H56B), C92(H92A,
 H92B), C19(H19A,H19B), C20(H20A,H20B), C57(H57A,H57B), C69(H69A,H69B),
 C90(H90A,H90B), C87(H87A,H87B), C88(H88A,H88B)
3.d Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C43(H43), C30(H30), C40(H40), C70(H70), C1(H1), C24(H24),
 C31(H31), C7(H7), C44(H44), C39(H39), C42(H42), C33(H33), C8(H8), C45(H45),
 C2(H2), C79(H79), C74(H74), C25(H25), C16(H16), C15(H15), C32(H32), C5(H5),
 C36(H36), C37(H37), C76(H76), C14(H14), C73(H73), C4(H4), C10(H10), C78(H78),
 C13(H13), C83(H83), C71(H71), C50(H50), C9(H9), C55(H55), C84(H84), C48(H48),
 C77(H77), C82(H82), C85(H85), C60(H60), C62(H62), C49(H49), C89(H89), C47(H47),
  C61(H61), C59(H59)
3.e Idealised Me refined as rotating group:
 C99(H99A,H99B,H99C), C101(H10C,H10D,H10E), C98(H98A,H98B,H98C)
;
_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 -0.34236(2) 0.37584(2) 1.04446(2) 0.01932(7) Uani 1 1 d . . . . .
S1 S 0.4547(2) 0.6394(2) 1.6643(2) 0.0942(12) Uani 1 1 d . . . . .
O14 O 0.1912(4) 0.5913(3) 1.4582(2) 0.0329(12) Uani 1 1 d . . . . .
U2 U 0.86146(2) 0.12680(2) 0.44824(2) 0.02091(7) Uani 1 1 d D . . . .
S2 S 1.3533(2) 0.0617(3) 0.3257(2) 0.131(2) Uani 1 1 d . . . . .
O29 O 0.3783(6) 0.6492(5) 1.6325(5) 0.100(3) Uani 1 1 d . U . . .
Br1 Br -0.34874(4) 0.50483(4) 0.99865(3) 0.02550(15) Uani 1 1 d . . . . .
S3 S 0.9708(4) 0.1268(4) 0.1461(3) 0.168(3) Uani 1 1 d D . . . .
O35 O 1.0092(14) 0.0663(12) 0.1047(9) 0.259(10) Uani 1 1 d . U . . .
O28 O 0.5199(9) 0.7119(7) 1.7022(8) 0.179(6) Uani 1 1 d . U . . .
Br3 Br 0.85471(5) -0.00434(4) 0.49094(3) 0.03004(16) Uani 1 1 d . . . . .
O27 O 0.4209(9) 0.5976(8) 1.7082(7) 0.152(5) Uani 1 1 d . U . . .
Br2 Br -0.47329(5) 0.25062(4) 1.06071(3) 0.03438(17) Uani 1 1 d . . . . .
O8 O 0.7712(4) 0.2056(3) 0.4214(2) 0.0318(11) Uani 1 1 d . . . . .
Br4 Br 0.99670(5) 0.24988(4) 0.42985(4) 0.03707(18) Uani 1 1 d . . . . .
O7 O 0.7005(3) 0.0709(3) 0.4454(2) 0.0259(10) Uani 1 1 d . . . . .
S4 S -0.24472(14) 0.29144(13) 0.72971(9) 0.0382(5) Uani 1 1 d . . . . .
O30 O 1.4263(10) 0.0543(13) 0.3502(6) 0.216(7) Uani 1 1 d . U . . .
O3 O 0.8521(3) 0.0715(3) 0.3725(2) 0.0273(11) Uani 1 1 d . . . . .
O4 O 0.8647(4) 0.1825(3) 0.5235(2) 0.0295(11) Uani 1 1 d . . . . .
F5 F 1.3264(13) -0.0730(7) 0.2835(9) 0.271(11) Uani 1 1 d . . . . .
O6 O -0.1847(3) 0.4365(3) 1.04486(19) 0.0222(10) Uani 1 1 d . . . . .
O32 O 1.2921(12) 0.1135(10) 0.3510(9) 0.232(8) Uani 1 1 d . U . . .
N3 N -0.1266(3) 0.4193(3) 1.0028(2) 0.0193(11) Uani 1 1 d . . . . .
O5 O -0.2473(3) 0.3017(3) 1.0736(2) 0.0293(11) Uani 1 1 d . . . . .
O16 O 0.4278(3) 0.3003(3) 0.8470(2) 0.0296(11) Uani 1 1 d . . . . .
O20 O 0.0852(3) 0.1908(3) 0.6386(2) 0.0281(11) Uani 1 1 d . . . . .
N6 N 0.6406(4) 0.0875(3) 0.4870(2) 0.0220(12) Uani 1 1 d . . . . .
O9 O -0.5042(3) 0.3986(3) 1.0379(2) 0.0306(11) Uani 1 1 d . . . . .
H9A H -0.5300 0.3961 1.0703 0.046 Uiso 1 1 d GR . . . .
H9B H -0.5384 0.3616 1.0096 0.046 Uiso 1 1 d GR . . . .
O13 O 0.2244(4) 0.4574(3) 1.4742(2) 0.0341(12) Uani 1 1 d . . . . .
O11 O -0.0209(3) 0.4079(3) 1.6117(2) 0.0302(11) Uani 1 1 d . . . . .
O26 O 0.6888(4) 0.0825(3) -0.0481(3) 0.0407(13) Uani 1 1 d . . . . .
C28 C -0.1530(4) 0.4091(4) 0.9457(3) 0.0222(14) Uani 1 1 d . . . . .
H28 H -0.2142 0.4140 0.9346 0.027 Uiso 1 1 calc R . . . .
O21 O 0.0231(4) 0.1171(3) 0.7221(2) 0.0344(12) Uani 1 1 d . . . . .
O10 O 1.0188(3) 0.1037(3) 0.4596(3) 0.0344(12) Uani 1 1 d . . . . .
H10A H 1.0544 0.1039 0.4308 0.052 Uiso 1 1 d DG . . . .
H10B H 1.0259 0.0641 0.4695 0.052 Uiso 1 1 d DG . . . .
O15 O 0.2584(3) 0.2398(3) 0.8982(2) 0.0300(11) Uani 1 1 d . . . . .
N5 N 0.3209(4) 0.1825(3) 0.6962(2) 0.0208(11) Uani 1 1 d . . . . .
N4 N 0.1827(3) 0.3142(3) 0.7894(2) 0.0176(11) Uani 1 1 d . . . . .
O25 O 0.5119(4) 0.0833(3) -0.1147(2) 0.0346(12) Uani 1 1 d . . . . .
O22 O 0.0976(3) 0.1591(3) 0.8450(2) 0.0362(12) Uani 1 1 d . . . . .
O19 O 0.2521(3) 0.2708(3) 0.6003(2) 0.0299(11) Uani 1 1 d . . . . .
O12 O 0.1527(3) 0.4351(3) 1.5875(2) 0.0295(11) Uani 1 1 d . . . . .
O1 O -0.3427(3) 0.3209(3) 0.9694(2) 0.0268(10) Uani 1 1 d . . . . .
N7 N 0.7342(4) 0.1906(3) 0.3656(2) 0.0260(12) Uani 1 1 d . . . . .
O2 O -0.3331(3) 0.4323(3) 1.11969(19) 0.0272(11) Uani 1 1 d . . . . .
O36 O -0.1653(4) 0.3477(3) 0.7591(3) 0.0425(14) Uani 1 1 d . . . . .
N1 N -0.2143(4) 0.3142(3) 1.1299(2) 0.0246(12) Uani 1 1 d . . . . .
C54 C 0.4862(5) 0.3726(4) 0.8748(3) 0.0246(14) Uani 1 1 d . . . . .
H54A H 0.5442 0.3665 0.8942 0.030 Uiso 1 1 calc R . . . .
H54B H 0.4532 0.4035 0.9058 0.030 Uiso 1 1 calc R . . . .
N2 N -0.0316(4) 0.4249(3) 1.4265(2) 0.0234(12) Uani 1 1 d . . . . .
C35 C 0.2549(4) 0.2077(4) 0.7408(3) 0.0198(13) Uani 1 1 d . . . . .
H35A H 0.2776 0.2055 0.7801 0.024 Uiso 1 1 calc R . . . .
H35B H 0.1925 0.1741 0.7287 0.024 Uiso 1 1 calc R . . . .
O18 O 0.4038(3) 0.3554(3) 0.6640(3) 0.0386(13) Uani 1 1 d . . . . .
O24 O 0.2761(4) 0.0494(4) 0.0316(3) 0.0488(15) Uani 1 1 d . . . . .
C27 C -0.0920(4) 0.3915(4) 0.9031(3) 0.0227(14) Uani 1 1 d . . . . .
H27 H -0.1108 0.3850 0.8626 0.027 Uiso 1 1 calc R . . . .
C43 C 0.6682(5) 0.1063(5) 0.5454(3) 0.0306(16) Uani 1 1 d . . . . .
H43 H 0.7312 0.1077 0.5580 0.037 Uiso 1 1 calc R . . . .
F10 F -0.2308(4) 0.2299(4) 0.8148(3) 0.076(2) Uani 1 1 d . . . . .
N8 N 0.5329(4) 0.0760(3) 0.0727(3) 0.0278(13) Uani 1 1 d . . . . .
O17 O 0.4323(4) 0.4154(3) 0.7982(3) 0.0459(15) Uani 1 1 d . . . . .
F12 F -0.3073(4) 0.3196(5) 0.8343(3) 0.089(2) Uani 1 1 d . . . . .
C30 C 0.1586(4) 0.3849(4) 0.8862(3) 0.0233(14) Uani 1 1 d . . . . .
H30 H 0.1834 0.4180 0.9245 0.028 Uiso 1 1 calc R . . . .
C40 C 0.2888(4) 0.1336(4) 0.6421(3) 0.0215(13) Uani 1 1 d . . . . .
H40 H 0.2236 0.1139 0.6329 0.026 Uiso 1 1 calc R . . . .
O38 O -0.3204(4) 0.3192(4) 0.7096(3) 0.061(2) Uani 1 1 d . . . . .
O23 O 0.3398(4) 0.0647(3) -0.0855(2) 0.0359(12) Uani 1 1 d . . . . .
C70 C 0.7894(5) 0.1853(4) 0.3208(3) 0.0285(15) Uani 1 1 d . . . . .
H70 H 0.8553 0.1931 0.3288 0.034 Uiso 1 1 calc R . . . .
C26 C -0.0025(4) 0.3833(4) 0.9190(3) 0.0202(13) Uani 1 1 d . . . . .
C29 C 0.0623(4) 0.3602(4) 0.8733(3) 0.0188(13) Uani 1 1 d . . . . .
C1 C -0.2727(5) 0.3185(4) 1.1734(3) 0.0252(14) Uani 1 1 d . . . . .
H1 H -0.3382 0.3106 1.1637 0.030 Uiso 1 1 calc R . . . .
C24 C -0.0395(5) 0.4144(4) 1.0205(3) 0.0241(14) Uani 1 1 d . . . . .
H24 H -0.0217 0.4232 1.0614 0.029 Uiso 1 1 calc R . . . .
C41 C 0.5126(4) 0.1204(4) 0.5685(3) 0.0230(14) Uani 1 1 d . . . . .
C31 C 0.2173(4) 0.3614(4) 0.8437(3) 0.0227(14) Uani 1 1 d . . . . .
H31 H 0.2830 0.3786 0.8525 0.027 Uiso 1 1 calc R . . . .
C38 C 0.4451(4) 0.1412(4) 0.6131(3) 0.0217(13) Uani 1 1 d . . . . .
F11 F -0.3708(5) 0.2114(5) 0.7737(3) 0.119(4) Uani 1 1 d . . . . .
C66 C 0.0006(5) 0.1371(4) 0.6281(3) 0.0343(17) Uani 1 1 d . . . . .
H66A H -0.0132 0.1109 0.5849 0.041 Uiso 1 1 calc R . . . .
H66B H -0.0515 0.1630 0.6422 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0065(5) 0.4598(4) 1.4899(3) 0.0284(15) Uani 1 1 d . . . . .
H11A H 0.0738 0.4583 1.4939 0.034 Uiso 1 1 calc R . . . .
H11B H -0.0266 0.4313 1.5148 0.034 Uiso 1 1 calc R . . . .
C80 C 0.4920(5) 0.0407(4) 0.0106(3) 0.0269(15) Uani 1 1 d . . . . .
H80A H 0.5218 0.0696 -0.0150 0.032 Uiso 1 1 calc R . . . .
H80B H 0.4241 0.0407 0.0081 0.032 Uiso 1 1 calc R . . . .
C23 C -0.1138(5) 0.3769(5) 1.6217(4) 0.0376(18) Uani 1 1 d . . . . .
H23A H -0.1401 0.4159 1.6506 0.045 Uiso 1 1 calc R . . . .
H23B H -0.1129 0.3343 1.6380 0.045 Uiso 1 1 calc R . . . .
C22 C 0.1717(6) 0.6501(4) 1.4367(4) 0.0376(18) Uani 1 1 d . . . . .
H22A H 0.2316 0.6816 1.4326 0.045 Uiso 1 1 calc R . . . .
H22B H 0.1386 0.6826 1.4666 0.045 Uiso 1 1 calc R . . . .
C34 C 0.2481(4) 0.2877(4) 0.7447(3) 0.0217(14) Uani 1 1 d . . . . .
H34A H 0.3106 0.3210 0.7564 0.026 Uiso 1 1 calc R . . . .
H34B H 0.2252 0.2896 0.7053 0.026 Uiso 1 1 calc R . . . .
C7 C -0.0071(5) 0.3916(4) 1.3246(3) 0.0271(15) Uani 1 1 d . . . . .
H7 H 0.0349 0.3874 1.2944 0.033 Uiso 1 1 calc R . . . .
C44 C 0.5513(5) 0.0817(4) 0.4678(3) 0.0258(15) Uani 1 1 d . . . . .
H44 H 0.5332 0.0665 0.4262 0.031 Uiso 1 1 calc R . . . .
C39 C 0.3496(4) 0.1120(4) 0.6002(3) 0.0228(14) Uani 1 1 d . . . . .
H39 H 0.3265 0.0769 0.5623 0.027 Uiso 1 1 calc R . . . .
C42 C 0.6054(5) 0.1235(5) 0.5863(3) 0.0297(16) Uani 1 1 d . . . . .
H42 H 0.6253 0.1377 0.6276 0.036 Uiso 1 1 calc R . . . .
C63 C 0.3320(5) 0.2761(4) 0.5710(4) 0.0338(17) Uani 1 1 d . . . . .
C65 C 0.0875(5) 0.2412(4) 0.6038(3) 0.0316(16) Uani 1 1 d . . . . .
H65A H 0.0958 0.2937 0.6305 0.038 Uiso 1 1 calc R . . . .
H65B H 0.0273 0.2291 0.5791 0.038 Uiso 1 1 calc R . . . .
C17 C 0.1379(5) 0.4471(4) 1.6465(3) 0.0264(15) Uani 1 1 d . . . . .
C6 C -0.1035(5) 0.3686(4) 1.3090(3) 0.0206(13) Uani 1 1 d . . . . .
C33 C 0.0290(4) 0.3119(4) 0.8165(3) 0.0223(14) Uani 1 1 d . . . . .
H33 H -0.0364 0.2942 0.8062 0.027 Uiso 1 1 calc R . . . .
C8 C 0.0268(5) 0.4201(4) 1.3834(3) 0.0284(15) Uani 1 1 d . . . . .
H8 H 0.0923 0.4366 1.3938 0.034 Uiso 1 1 calc R . . . .
C3 C -0.1418(4) 0.3450(4) 1.2460(3) 0.0212(13) Uani 1 1 d . . . . .
N9 N -0.6393(7) 0.3657(6) 1.1188(5) 0.074(3) Uani 1 1 d . . . . .
C51 C 0.1858(5) 0.2384(4) 0.9333(3) 0.0311(16) Uani 1 1 d . . . . .
C67 C 0.0085(6) 0.0815(4) 0.6600(3) 0.0367(18) Uani 1 1 d . . . . .
H67A H -0.0495 0.0423 0.6506 0.044 Uiso 1 1 calc R . . . .
H67B H 0.0614 0.0565 0.6464 0.044 Uiso 1 1 calc R . . . .
C45 C 0.4860(5) 0.0976(4) 0.5074(3) 0.0258(15) Uani 1 1 d . . . . .
H45 H 0.4228 0.0931 0.4934 0.031 Uiso 1 1 calc R . . . .
C2 C -0.2379(5) 0.3342(4) 1.2314(3) 0.0242(14) Uani 1 1 d . . . . .
H2 H -0.2794 0.3377 1.2618 0.029 Uiso 1 1 calc R . . . .
C79 C 0.5155(5) 0.1124(4) 0.1752(3) 0.0298(16) Uani 1 1 d . . . . .
H79 H 0.4754 0.1184 0.2064 0.036 Uiso 1 1 calc R . . . .
C74 C 0.6414(5) 0.1811(4) 0.3556(3) 0.0304(16) Uani 1 1 d . . . . .
H74 H 0.6036 0.1861 0.3881 0.036 Uiso 1 1 calc R . . . .
C25 C 0.0229(4) 0.3967(4) 0.9789(3) 0.0247(14) Uani 1 1 d . . . . .
H25 H 0.0843 0.3937 0.9914 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2090(6) 0.4724(4) 1.6925(3) 0.0328(17) Uani 1 1 d . . . . .
H16 H 0.2722 0.4833 1.6840 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1877(6) 0.4820(4) 1.7513(4) 0.0370(18) Uani 1 1 d . . . . .
H15 H 0.2367 0.4986 1.7826 0.044 Uiso 1 1 calc R . . . .
C75 C 0.6125(5) 0.1330(4) 0.1887(3) 0.0233(14) Uani 1 1 d . . . . .
C32 C 0.0905(4) 0.2898(4) 0.7754(3) 0.0223(14) Uani 1 1 d . . . . .
H32 H 0.0675 0.2569 0.7367 0.027 Uiso 1 1 calc R . . . .
C5 C -0.1223(5) 0.3215(4) 1.1424(3) 0.0307(16) Uani 1 1 d . . . . .
H5 H -0.0823 0.3163 1.1110 0.037 Uiso 1 1 calc R . . . .
C12 C 0.0448(5) 0.4323(4) 1.6598(3) 0.0270(15) Uani 1 1 d . . . . .
C36 C 0.4127(4) 0.2111(4) 0.7105(3) 0.0256(15) Uani 1 1 d . . . . .
H36 H 0.4341 0.2447 0.7492 0.031 Uiso 1 1 calc R . . . .
C37 C 0.4758(4) 0.1921(4) 0.6695(3) 0.0272(15) Uani 1 1 d . . . . .
H37 H 0.5404 0.2136 0.6796 0.033 Uiso 1 1 calc R . . . .
C91 C 0.6660(6) 0.1402(5) -0.0705(4) 0.046(2) Uani 1 1 d . . . . .
H91A H 0.7247 0.1711 -0.0770 0.055 Uiso 1 1 calc R . . . .
H91B H 0.6349 0.1736 -0.0400 0.055 Uiso 1 1 calc R . . . .
C76 C 0.6677(5) 0.1270(4) 0.1410(3) 0.0282(15) Uani 1 1 d . . . . .
H76 H 0.7337 0.1425 0.1482 0.034 Uiso 1 1 calc R . . . .
C68 C 0.0283(6) 0.0654(5) 0.7544(4) 0.043(2) Uani 1 1 d . . . . .
H68A H 0.0898 0.0501 0.7514 0.051 Uiso 1 1 calc R . . . .
H68B H -0.0212 0.0196 0.7380 0.051 Uiso 1 1 calc R . . . .
C14 C 0.0970(6) 0.4676(4) 1.7638(3) 0.0347(18) Uani 1 1 d . . . . .
H14 H 0.0830 0.4746 1.8039 0.042 Uiso 1 1 calc R . . . .
C73 C 0.6004(5) 0.1643(4) 0.2987(3) 0.0293(15) Uani 1 1 d . . . . .
H73 H 0.5345 0.1581 0.2920 0.035 Uiso 1 1 calc R . . . .
C72 C 0.6550(5) 0.1563(4) 0.2507(3) 0.0245(14) Uani 1 1 d . . . . .
C18 C 0.2484(5) 0.4413(5) 1.5736(3) 0.0325(17) Uani 1 1 d . . . . .
H18A H 0.2810 0.4126 1.5938 0.039 Uiso 1 1 calc R . . . .
H18B H 0.2810 0.4949 1.5878 0.039 Uiso 1 1 calc R . . . .
C4 C -0.0849(5) 0.3362(4) 1.1996(3) 0.0294(16) Uani 1 1 d . . . . .
H4 H -0.0196 0.3405 1.2075 0.035 Uiso 1 1 calc R . . . .
C21 C 0.2657(5) 0.5571(5) 1.4330(4) 0.0373(18) Uani 1 1 d . . . . .
H21A H 0.3178 0.5961 1.4287 0.045 Uiso 1 1 calc R . . . .
H21B H 0.2439 0.5209 1.3930 0.045 Uiso 1 1 calc R . . . .
O37 O -0.2256(6) 0.2244(5) 0.6888(3) 0.076(2) Uani 1 1 d . . . . .
C10 C -0.1611(5) 0.3723(4) 1.3555(3) 0.0275(15) Uani 1 1 d . . . . .
H10 H -0.2269 0.3554 1.3468 0.033 Uiso 1 1 calc R . . . .
C78 C 0.4782(5) 0.0837(4) 0.1175(3) 0.0283(15) Uani 1 1 d . . . . .
H78 H 0.4123 0.0689 0.1089 0.034 Uiso 1 1 calc R . . . .
N10 N 0.0874(7) 0.4430(6) 1.1453(4) 0.069(3) Uani 1 1 d . . . . .
C53 C 0.4205(5) 0.2525(4) 0.8847(3) 0.0313(16) Uani 1 1 d . . . . .
H53A H 0.4824 0.2597 0.9063 0.038 Uiso 1 1 calc R . . . .
H53B H 0.4033 0.1991 0.8595 0.038 Uiso 1 1 calc R . . . .
C64 C 0.1658(5) 0.2350(4) 0.5641(3) 0.0309(16) Uani 1 1 d . . . . .
H64A H 0.1664 0.1813 0.5437 0.037 Uiso 1 1 calc R . . . .
H64B H 0.1574 0.2601 0.5335 0.037 Uiso 1 1 calc R . . . .
C46 C 0.0996(5) 0.1938(5) 0.9047(4) 0.0344(17) Uani 1 1 d . . . . .
C13 C 0.0246(6) 0.4425(4) 1.7181(3) 0.0331(17) Uani 1 1 d . . . . .
H13 H -0.0385 0.4324 1.7271 0.040 Uiso 1 1 calc R . . . .
C52 C 0.3502(5) 0.2679(5) 0.9287(3) 0.0338(17) Uani 1 1 d . . . . .
H52A H 0.3582 0.2427 0.9593 0.041 Uiso 1 1 calc R . . . .
H52B H 0.3589 0.3229 0.9488 0.041 Uiso 1 1 calc R . . . .
C83 C 0.3837(8) 0.0304(5) -0.2635(4) 0.051(2) Uani 1 1 d . . . . .
H83 H 0.3947 0.0227 -0.3042 0.061 Uiso 1 1 calc R . . . .
C71 C 0.7509(5) 0.1686(4) 0.2633(3) 0.0283(15) Uani 1 1 d . . . . .
H71 H 0.7905 0.1655 0.2318 0.034 Uiso 1 1 calc R . . . .
C56 C 0.4536(6) 0.4563(5) 0.7557(4) 0.047(2) Uani 1 1 d . . . . .
H56A H 0.5042 0.5005 0.7746 0.056 Uiso 1 1 calc R . . . .
H56B H 0.3976 0.4758 0.7476 0.056 Uiso 1 1 calc R . . . .
C50 C 0.1930(7) 0.2752(5) 0.9944(4) 0.0414(19) Uani 1 1 d . . . . .
H50 H 0.2508 0.3064 1.0137 0.050 Uiso 1 1 calc R . . . .
C92 C 0.6044(6) 0.1111(6) -0.1269(4) 0.046(2) Uani 1 1 d . . . . .
H92A H 0.6037 0.1520 -0.1450 0.055 Uiso 1 1 calc R . . . .
H92B H 0.6281 0.0699 -0.1554 0.055 Uiso 1 1 calc R . . . .
C9 C -0.1235(5) 0.4001(4) 1.4135(3) 0.0273(15) Uani 1 1 d . . . . .
H9 H -0.1632 0.4017 1.4448 0.033 Uiso 1 1 calc R . . . .
F2 F 0.4612(7) 0.5189(7) 1.5915(6) 0.142(4) Uani 1 1 d . . . . .
C55 C 0.5095(6) 0.4108(5) 0.8293(4) 0.050(2) Uani 1 1 d . . . . .
H55 H 0.5716 0.4299 0.8226 0.060 Uiso 1 1 calc R . . . .
C81 C 0.4434(6) 0.0628(4) -0.1607(3) 0.0328(17) Uani 1 1 d . . . . .
C84 C 0.2943(7) 0.0206(5) -0.2474(4) 0.048(2) Uani 1 1 d . . . . .
H84 H 0.2433 0.0069 -0.2772 0.058 Uiso 1 1 calc R . . . .
C58 C 0.4130(5) 0.3206(5) 0.6060(4) 0.0368(18) Uani 1 1 d . . . . .
C48 C 0.0343(8) 0.2228(6) 0.9997(5) 0.058(3) Uani 1 1 d . . . . .
H48 H -0.0173 0.2167 1.0226 0.070 Uiso 1 1 calc R . . . .
C19 C 0.2505(6) 0.4104(5) 1.5071(4) 0.0397(19) Uani 1 1 d . . . . .
H19A H 0.3145 0.4025 1.4986 0.048 Uiso 1 1 calc R . . . .
H19B H 0.2078 0.3605 1.4928 0.048 Uiso 1 1 calc R . . . .
C100 C 0.1573(7) 0.4633(6) 1.1714(5) 0.051(2) Uani 1 1 d . . . . .
C77 C 0.6264(5) 0.0987(4) 0.0836(3) 0.0291(15) Uani 1 1 d . . . . .
H77 H 0.6642 0.0951 0.0512 0.035 Uiso 1 1 calc R . . . .
C82 C 0.4601(7) 0.0522(5) -0.2191(4) 0.045(2) Uani 1 1 d . . . . .
H82 H 0.5225 0.0593 -0.2299 0.053 Uiso 1 1 calc R . . . .
C20 C 0.2979(5) 0.5170(5) 1.4732(4) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.3535 0.4966 1.4587 0.053 Uiso 1 1 calc R . . . .
H20B H 0.3153 0.5525 1.5139 0.053 Uiso 1 1 calc R . . . .
C85 C 0.2766(7) 0.0304(5) -0.1890(4) 0.043(2) Uani 1 1 d . . . . .
H85 H 0.2139 0.0220 -0.1790 0.052 Uiso 1 1 calc R . . . .
C57 C 0.4822(6) 0.4141(5) 0.6980(4) 0.047(2) Uani 1 1 d . . . . .
H57A H 0.5033 0.4492 0.6750 0.057 Uiso 1 1 calc R . . . .
H57B H 0.5352 0.3907 0.7050 0.057 Uiso 1 1 calc R . . . .
C69 C 0.0156(6) 0.1036(5) 0.8182(4) 0.044(2) Uani 1 1 d . . . . .
H69A H -0.0393 0.1280 0.8204 0.052 Uiso 1 1 calc R . . . .
H69B H 0.0045 0.0658 0.8399 0.052 Uiso 1 1 calc R . . . .
F1 F 0.5855(6) 0.5698(6) 1.6478(7) 0.164(5) Uani 1 1 d . . . . .
C60 C 0.4981(8) 0.2921(6) 0.5201(6) 0.071(3) Uani 1 1 d . . . . .
H60 H 0.5557 0.2977 0.5026 0.085 Uiso 1 1 calc R . . . .
C62 C 0.3338(7) 0.2398(5) 0.5108(4) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.2787 0.2094 0.4873 0.051 Uiso 1 1 calc R . . . .
C49 C 0.1182(7) 0.2672(6) 1.0269(4) 0.052(2) Uani 1 1 d . . . . .
H49 H 0.1244 0.2924 1.0686 0.062 Uiso 1 1 calc R . . . .
C90 C 0.7653(6) 0.0516(6) -0.0718(5) 0.059(3) Uani 1 1 d . . . . .
H90A H 0.8172 0.0926 -0.0731 0.071 Uiso 1 1 calc R . . . .
H90B H 0.7466 0.0179 -0.1131 0.071 Uiso 1 1 calc R . . . .
C89 C 0.2032(6) -0.0084(6) 0.0346(5) 0.060(3) Uani 1 1 d . . . . .
H89 H 0.1420 -0.0185 0.0153 0.072 Uiso 1 1 calc R . . . .
C47 C 0.0246(7) 0.1865(6) 0.9386(5) 0.053(2) Uani 1 1 d . . . . .
H47 H -0.0340 0.1565 0.9199 0.064 Uiso 1 1 calc R . . . .
C86 C 0.3501(6) 0.0524(4) -0.1446(4) 0.0344(17) Uani 1 1 d . . . . .
C87 C 0.2460(6) 0.0648(5) -0.0677(4) 0.044(2) Uani 1 1 d . . . . .
H87A H 0.2088 0.0126 -0.0807 0.053 Uiso 1 1 calc R . . . .
H87B H 0.2152 0.0957 -0.0867 0.053 Uiso 1 1 calc R . . . .
C88 C 0.2506(7) 0.0967(5) -0.0016(4) 0.049(2) Uani 1 1 d . . . . .
H88A H 0.2964 0.1452 0.0109 0.059 Uiso 1 1 calc R . . . .
H88B H 0.1887 0.1080 0.0093 0.059 Uiso 1 1 calc R . . . .
N11 N 0.7966(8) 0.6257(8) 1.7021(7) 0.102(4) Uani 1 1 d . . . . .
C102 C -0.6526(11) 0.3219(9) 1.1408(6) 0.093(5) Uani 1 1 d . . . . .
F3 F 0.5446(9) 0.6145(8) 1.5792(6) 0.175(6) Uani 1 1 d . . . . .
C61 C 0.4192(8) 0.2491(6) 0.4853(5) 0.060(3) Uani 1 1 d . . . . .
H61 H 0.4220 0.2255 0.4441 0.072 Uiso 1 1 calc R . . . .
F4 F 1.2518(10) -0.0316(12) 0.3569(7) 0.277(11) Uani 1 1 d . . . . .
C96 C -0.2904(6) 0.2598(7) 0.7904(5) 0.060(3) Uani 1 1 d . . . . .
C97 C 0.7789(8) 0.6688(10) 1.6819(7) 0.080(4) Uani 1 1 d . . . . .
C59 C 0.4956(7) 0.3270(6) 0.5792(5) 0.061(3) Uani 1 1 d . . . . .
H59 H 0.5516 0.3563 0.6025 0.073 Uiso 1 1 calc R . . . .
F9 F 0.9970(12) 0.2140(7) 0.2469(7) 0.219(7) Uani 1 1 d D U . . .
O33 O 0.8915(8) 0.1466(6) 0.1356(6) 0.125(4) Uani 1 1 d . U . . .
C99 C 0.2465(8) 0.4914(7) 1.2085(6) 0.083(4) Uani 1 1 d . . . . .
H99A H 0.2968 0.4739 1.1850 0.124 Uiso 1 1 calc GR . . . .
H99B H 0.2432 0.4725 1.2429 0.124 Uiso 1 1 calc GR . . . .
H99C H 0.2591 0.5468 1.2222 0.124 Uiso 1 1 calc GR . . . .
C93 C 0.5134(9) 0.5848(9) 1.6168(7) 0.083(4) Uani 1 1 d . . . . .
C94 C 1.2694(13) -0.0277(9) 0.3020(8) 0.105(6) Uani 1 1 d . . . . .
O31 O 1.3666(8) 0.0643(8) 0.2600(6) 0.136(4) Uani 1 1 d . U . . .
F6 F 1.2050(8) -0.0257(11) 0.2731(6) 0.230(9) Uani 1 1 d . . . . .
O34 O 1.0731(13) 0.2013(13) 0.1435(9) 0.234(8) Uani 1 1 d . U . . .
C101 C -0.6684(17) 0.2618(12) 1.1696(9) 0.160(8) Uani 1 1 d . U . . .
H10C H -0.6375 0.2208 1.1488 0.241 Uiso 1 1 calc GR . . . .
H10D H -0.7357 0.2422 1.1677 0.241 Uiso 1 1 calc GR . . . .
H10E H -0.6424 0.2824 1.2113 0.241 Uiso 1 1 calc GR . . . .
C98 C 0.7575(12) 0.7265(11) 1.6597(9) 0.129(7) Uani 1 1 d . . . . .
H98A H 0.7236 0.7037 1.6200 0.194 Uiso 1 1 calc GR . . . .
H98B H 0.8156 0.7601 1.6570 0.194 Uiso 1 1 calc GR . . . .
H98C H 0.7185 0.7556 1.6866 0.194 Uiso 1 1 calc GR . . . .
C95 C 1.0041(8) 0.1415(5) 0.2197(5) 0.093(5) Uani 1 1 d D . . . .
F7 F 1.1010(10) 0.1340(13) 0.2133(11) 0.334(11) Uani 1 1 d D U . . .
F8 F 0.9318(12) 0.0818(10) 0.2127(10) 0.288(10) Uani 1 1 d D U . . .
C103 C 1.0992(12) 0.1030(9) 0.3561(8) 0.098(5) Uani 1 1 d . . . . .
N12 N 1.1610(11) 0.1346(11) 0.4045(8) 0.139(6) Uani 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
U1 Br1 2.9582(7) . ?
U1 Br2 2.8904(8) . ?
U1 O6 2.377(4) . ?
U1 O5 2.359(5) . ?
U1 O9 2.484(5) . ?
U1 O1 1.768(4) . ?
U1 O2 1.767(4) . ?
S1 O29 1.394(9) . ?
S1 O28 1.527(14) . ?
S1 O27 1.522(13) . ?
S1 C93 1.660(15) . ?
O14 C22 1.418(9) . ?
O14 C21 1.422(9) . ?
U2 Br3 2.9259(8) . ?
U2 O8 2.360(5) . ?
U2 Br4 2.9144(8) . ?
U2 O7 2.386(5) . ?
U2 O3 1.772(4) . ?
U2 O4 1.771(5) . ?
U2 O10 2.434(5) . ?
S2 O30 1.245(15) . ?
S2 O32 1.456(17) . ?
S2 C94 1.821(19) . ?
S2 O31 1.581(12) . ?
S3 O35 1.478(14) . ?
S3 O33 1.318(10) . ?
S3 O34 1.875(17) . ?
S3 C95 1.714(9) . ?
S3 F8 2.05(2) . ?
O8 N7 1.333(7) . ?
O7 N6 1.341(7) . ?
S4 O36 1.422(6) . ?
S4 O38 1.430(7) . ?
S4 O37 1.428(8) . ?
S4 C96 1.810(9) . ?
F5 C94 1.294(17) . ?
O6 N3 1.332(6) . ?
N3 C28 1.336(8) . ?
N3 C24 1.352(8) . ?
O5 N1 1.335(7) . ?
O16 C54 1.428(8) . ?
O16 C53 1.434(9) . ?
O20 C66 1.413(8) . ?
O20 C65 1.427(9) . ?
N6 C43 1.346(9) . ?
N6 C44 1.340(8) . ?
O9 H9A 0.8714 . ?
O9 H9B 0.8715 . ?
O13 C19 1.432(9) . ?
O13 C20 1.414(9) . ?
O11 C23 1.434(9) . ?
O11 C12 1.372(9) . ?
O26 C91 1.427(10) . ?
O26 C90 1.410(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.372(9) . ?
O21 C67 1.410(9) . ?
O21 C68 1.417(9) . ?
O10 H10A 0.8697 . ?
O10 H10B 0.8697 . ?
O15 C51 1.368(9) . ?
O15 C52 1.432(9) . ?
N5 C35 1.483(7) . ?
N5 C40 1.344(8) . ?
N5 C36 1.343(8) . ?
N4 C31 1.346(8) . ?
N4 C34 1.483(7) . ?
N4 C32 1.339(8) . ?
O25 C92 1.429(9) . ?
O25 C81 1.366(9) . ?
O22 C46 1.364(10) . ?
O22 C69 1.428(9) . ?
O19 C63 1.379(9) . ?
O19 C64 1.434(8) . ?
O12 C17 1.373(8) . ?
O12 C18 1.438(8) . ?
N7 C70 1.343(9) . ?
N7 C74 1.337(9) . ?
N1 C1 1.348(9) . ?
N1 C5 1.340(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.477(10) . ?
N2 C11 1.486(8) . ?
N2 C8 1.341(9) . ?
N2 C9 1.332(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.510(9) . ?
O18 C58 1.354(10) . ?
O18 C57 1.464(9) . ?
O24 C89 1.402(11) . ?
O24 C88 1.437(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.364(9) . ?
F10 C96 1.321(11) . ?
N8 C80 1.473(8) . ?
N8 C78 1.334(9) . ?
N8 C77 1.347(9) . ?
O17 C56 1.445(10) . ?
O17 C55 1.355(10) . ?
F12 C96 1.356(14) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(9) . ?
C30 C31 1.368(9) . ?
C40 H40 0.9500 . ?
C40 C39 1.373(9) . ?
O23 C86 1.363(10) . ?
O23 C87 1.444(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(10) . ?
C26 C29 1.478(8) . ?
C26 C25 1.387(9) . ?
C29 C33 1.393(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(9) . ?
C41 C38 1.482(9) . ?
C41 C42 1.392(9) . ?
C41 C45 1.397(9) . ?
C31 H31 0.9500 . ?
C38 C39 1.391(9) . ?
C38 C37 1.395(9) . ?
F11 C96 1.318(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.479(11) . ?
C11 C11 1.504(14) 2_568 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C80 C80 1.537(13) 2_655 ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.492(11) 2_568 ?
C22 C23 1.492(11) 2_568 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.399(9) . ?
C7 C8 1.371(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(9) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C63 C58 1.398(11) . ?
C63 C62 1.387(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.499(10) . ?
C17 C16 1.386(10) . ?
C17 C12 1.403(10) . ?
C6 C3 1.477(9) . ?
C6 C10 1.398(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.368(9) . ?
C8 H8 0.9500 . ?
C3 C2 1.398(9) . ?
C3 C4 1.384(9) . ?
N9 C102 1.094(16) . ?
C51 C46 1.406(11) . ?
C51 C50 1.394(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C45 H45 0.9500 . ?
C2 H2 0.9500 . ?
C79 H79 0.9500 . ?
C79 C75 1.398(10) . ?
C79 C78 1.361(10) . ?
C74 H74 0.9500 . ?
C74 C73 1.375(10) . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.399(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.363(12) . ?
C75 C76 1.395(10) . ?
C75 C72 1.478(9) . ?
C32 H32 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.368(10) . ?
C12 C13 1.380(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(9) . ?
C37 H37 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.481(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.373(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.499(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.395(11) . ?
C73 H73 0.9500 . ?
C73 C72 1.393(10) . ?
C72 C71 1.384(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.506(11) . ?
C4 H4 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.490(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.369(10) . ?
C78 H78 0.9500 . ?
N10 C100 1.116(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.489(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C46 C47 1.386(11) . ?
C13 H13 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C83 H83 0.9500 . ?
C83 C84 1.368(14) . ?
C83 C82 1.418(13) . ?
C71 H71 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.476(13) . ?
C50 H50 0.9500 . ?
C50 C49 1.368(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C9 H9 0.9500 . ?
F2 C93 1.296(16) . ?
C55 H55 0.9500 . ?
C81 C82 1.371(11) . ?
C81 C86 1.420(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.375(13) . ?
C58 C59 1.383(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(15) . ?
C48 C47 1.392(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C100 C99 1.463(14) . ?
C77 H77 0.9500 . ?
C82 H82 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C85 H85 0.9500 . ?
C85 C86 1.390(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
F1 C93 1.378(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.366(16) . ?
C60 C59 1.362(15) . ?
C62 H62 0.9500 . ?
C62 C61 1.406(13) . ?
C49 H49 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.476(13) 2_655 ?
C89 C90 1.476(13) 2_655 ?
C89 H89 0.9500 . ?
C47 H47 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.491(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N11 C97 1.121(18) . ?
C102 C101 1.47(2) . ?
F3 C93 1.240(16) . ?
C61 H61 0.9500 . ?
F4 C94 1.348(19) . ?
C97 C98 1.42(2) . ?
C59 H59 0.9500 . ?
F9 C95 1.356(9) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C94 F6 1.16(2) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C95 F7 1.455(9) . ?
C95 F8 1.365(10) . ?
C103 N12 1.34(2) . ?

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
Br2 U1 Br1 137.51(2) . . ?
O6 U1 Br1 73.31(11) . . ?
O6 U1 Br2 148.88(11) . . ?
O6 U1 O9 140.75(16) . . ?
O5 U1 Br1 146.35(13) . . ?
O5 U1 Br2 75.56(13) . . ?
O5 U1 O6 73.35(17) . . ?
O5 U1 O9 144.65(17) . . ?
O9 U1 Br1 68.93(12) . . ?
O9 U1 Br2 70.10(12) . . ?
O1 U1 Br1 86.71(15) . . ?
O1 U1 Br2 87.76(16) . . ?
O1 U1 O6 90.68(19) . . ?
O1 U1 O5 89.27(19) . . ?
O1 U1 O9 97.4(2) . . ?
O2 U1 Br1 93.22(16) . . ?
O2 U1 Br2 95.08(17) . . ?
O2 U1 O6 85.30(19) . . ?
O2 U1 O5 88.48(19) . . ?
O2 U1 O9 86.4(2) . . ?
O2 U1 O1 175.8(2) . . ?
O29 S1 O28 115.7(7) . . ?
O29 S1 O27 109.9(7) . . ?
O29 S1 C93 108.3(7) . . ?
O28 S1 C93 110.8(8) . . ?
O27 S1 O28 104.9(10) . . ?
O27 S1 C93 106.8(8) . . ?
C22 O14 C21 115.4(6) . . ?
O8 U2 Br3 144.63(14) . . ?
O8 U2 Br4 74.73(14) . . ?
O8 U2 O7 72.17(18) . . ?
O8 U2 O10 145.01(18) . . ?
Br4 U2 Br3 140.19(2) . . ?
O7 U2 Br3 72.87(12) . . ?
O7 U2 Br4 146.87(12) . . ?
O7 U2 O10 142.36(17) . . ?
O3 U2 Br3 93.00(16) . . ?
O3 U2 O8 89.3(2) . . ?
O3 U2 Br4 93.24(16) . . ?
O3 U2 O7 85.10(19) . . ?
O3 U2 O10 89.0(2) . . ?
O4 U2 Br3 87.77(16) . . ?
O4 U2 O8 88.5(2) . . ?
O4 U2 Br4 87.98(17) . . ?
O4 U2 O7 92.4(2) . . ?
O4 U2 O3 177.0(2) . . ?
O4 U2 O10 93.9(2) . . ?
O10 U2 Br3 70.36(12) . . ?
O10 U2 Br4 70.48(12) . . ?
O30 S2 O32 127.3(13) . . ?
O30 S2 C94 110.4(13) . . ?
O30 S2 O31 111.6(8) . . ?
O32 S2 C94 100.4(8) . . ?
O32 S2 O31 107.3(11) . . ?
O31 S2 C94 94.2(8) . . ?
O35 S3 O34 92.3(13) . . ?
O35 S3 C95 113.8(9) . . ?
O35 S3 F8 103.0(13) . . ?
O33 S3 O35 125.1(10) . . ?
O33 S3 O34 110.7(10) . . ?
O33 S3 C95 115.3(9) . . ?
O33 S3 F8 97.9(10) . . ?
O34 S3 F8 131.0(8) . . ?
C95 S3 O34 89.8(7) . . ?
C95 S3 F8 41.4(5) . . ?
N7 O8 U2 121.8(4) . . ?
N6 O7 U2 128.9(4) . . ?
O36 S4 O38 115.1(4) . . ?
O36 S4 O37 116.0(5) . . ?
O36 S4 C96 102.0(4) . . ?
O38 S4 C96 102.9(4) . . ?
O37 S4 O38 114.7(5) . . ?
O37 S4 C96 103.5(6) . . ?
N3 O6 U1 127.8(4) . . ?
O6 N3 C28 121.1(5) . . ?
O6 N3 C24 117.3(5) . . ?
C28 N3 C24 121.6(5) . . ?
N1 O5 U1 123.5(4) . . ?
C54 O16 C53 112.5(5) . . ?
C66 O20 C65 113.3(5) . . ?
O7 N6 C43 121.4(5) . . ?
C44 N6 O7 117.2(5) . . ?
C44 N6 C43 121.4(6) . . ?
U1 O9 H9A 109.4 . . ?
U1 O9 H9B 109.4 . . ?
H9A O9 H9B 104.4 . . ?
C20 O13 C19 113.5(6) . . ?
C12 O11 C23 116.6(5) . . ?
C90 O26 C91 115.4(6) . . ?
N3 C28 H28 119.9 . . ?
N3 C28 C27 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C67 O21 C68 112.5(6) . . ?
U2 O10 H10A 118.4 . . ?
U2 O10 H10B 118.7 . . ?
H10A O10 H10B 104.5 . . ?
C51 O15 C52 116.1(6) . . ?
C40 N5 C35 120.4(5) . . ?
C36 N5 C35 118.5(5) . . ?
C36 N5 C40 121.0(5) . . ?
C31 N4 C34 119.4(5) . . ?
C32 N4 C31 121.1(5) . . ?
C32 N4 C34 119.5(5) . . ?
C81 O25 C92 116.8(6) . . ?
C46 O22 C69 115.9(6) . . ?
C63 O19 C64 116.7(6) . . ?
C17 O12 C18 116.4(6) . . ?
O8 N7 C70 120.4(6) . . ?
O8 N7 C74 118.6(6) . . ?
C74 N7 C70 121.0(6) . . ?
O5 N1 C1 120.7(6) . . ?
O5 N1 C5 118.8(6) . . ?
C5 N1 C1 120.5(6) . . ?
O16 C54 H54A 109.8 . . ?
O16 C54 H54B 109.8 . . ?
O16 C54 C55 109.3(6) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C8 N2 C11 119.5(6) . . ?
C9 N2 C11 119.3(6) . . ?
C9 N2 C8 121.1(6) . . ?
N5 C35 H35A 110.0 . . ?
N5 C35 H35B 110.0 . . ?
N5 C35 C34 108.4(5) . . ?
H35A C35 H35B 108.4 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C58 O18 C57 117.4(6) . . ?
C89 O24 C88 114.6(7) . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
N6 C43 H43 120.2 . . ?
N6 C43 C42 119.7(6) . . ?
C42 C43 H43 120.2 . . ?
C78 N8 C80 120.4(6) . . ?
C78 N8 C77 120.7(6) . . ?
C77 N8 C80 118.9(6) . . ?
C55 O17 C56 113.1(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.9(6) . . ?
N5 C40 H40 119.8 . . ?
N5 C40 C39 120.5(6) . . ?
C39 C40 H40 119.8 . . ?
C86 O23 C87 116.7(6) . . ?
N7 C70 H70 119.9 . . ?
N7 C70 C71 120.2(7) . . ?
C71 C70 H70 119.9 . . ?
C27 C26 C29 121.0(6) . . ?
C25 C26 C27 117.6(6) . . ?
C25 C26 C29 121.4(6) . . ?
C30 C29 C26 120.8(6) . . ?
C30 C29 C33 118.1(6) . . ?
C33 C29 C26 121.1(6) . . ?
N1 C1 H1 119.8 . . ?
N1 C1 C2 120.3(6) . . ?
C2 C1 H1 119.8 . . ?
N3 C24 H24 120.2 . . ?
N3 C24 C25 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C42 C41 C38 120.8(6) . . ?
C42 C41 C45 117.6(6) . . ?
C45 C41 C38 121.7(6) . . ?
N4 C31 C30 120.5(6) . . ?
N4 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C39 C38 C41 121.6(6) . . ?
C39 C38 C37 117.9(6) . . ?
C37 C38 C41 120.5(6) . . ?
O20 C66 H66A 109.7 . . ?
O20 C66 H66B 109.7 . . ?
O20 C66 C67 109.7(6) . . ?
H66A C66 H66B 108.2 . . ?
C67 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
N2 C11 C11 108.8(7) . 2_568 ?
N2 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
C11 C11 H11A 109.9 2_568 . ?
C11 C11 H11B 109.9 2_568 . ?
H11A C11 H11B 108.3 . . ?
N8 C80 C80 108.6(7) . 2_655 ?
N8 C80 H80A 110.0 . . ?
N8 C80 H80B 110.0 . . ?
C80 C80 H80A 110.0 2_655 . ?
C80 C80 H80B 110.0 2_655 . ?
H80A C80 H80B 108.4 . . ?
O11 C23 H23A 110.2 . . ?
O11 C23 H23B 110.2 . . ?
O11 C23 C22 107.6(6) . 2_568 ?
H23A C23 H23B 108.5 . . ?
C22 C23 H23A 110.2 2_568 . ?
C22 C23 H23B 110.2 2_568 . ?
O14 C22 C23 114.1(7) . 2_568 ?
O14 C22 H22A 108.7 . . ?
O14 C22 H22B 108.7 . . ?
C23 C22 H22A 108.7 2_568 . ?
C23 C22 H22B 108.7 2_568 . ?
H22A C22 H22B 107.6 . . ?
N4 C34 C35 109.3(5) . . ?
N4 C34 H34A 109.8 . . ?
N4 C34 H34B 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0(6) . . ?
N6 C44 H44 119.7 . . ?
N6 C44 C45 120.7(6) . . ?
C45 C44 H44 119.7 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C43 C42 C41 120.9(6) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
O19 C63 C58 115.6(7) . . ?
O19 C63 C62 123.2(8) . . ?
C62 C63 C58 121.2(7) . . ?
O20 C65 H65A 109.4 . . ?
O20 C65 H65B 109.4 . . ?
O20 C65 C64 111.1(6) . . ?
H65A C65 H65B 108.0 . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
O12 C17 C16 123.9(7) . . ?
O12 C17 C12 116.9(6) . . ?
C16 C17 C12 119.2(7) . . ?
C7 C6 C3 120.7(6) . . ?
C10 C6 C7 117.1(6) . . ?
C10 C6 C3 122.1(6) . . ?
C29 C33 H33 120.0 . . ?
C32 C33 C29 119.9(6) . . ?
C32 C33 H33 120.0 . . ?
N2 C8 C7 120.6(6) . . ?
N2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C2 C3 C6 120.3(6) . . ?
C4 C3 C6 122.2(6) . . ?
C4 C3 C2 117.4(6) . . ?
O15 C51 C46 116.0(7) . . ?
O15 C51 C50 124.8(7) . . ?
C50 C51 C46 119.2(7) . . ?
O21 C67 C66 110.7(7) . . ?
O21 C67 H67A 109.5 . . ?
O21 C67 H67B 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C41 C45 H45 120.1 . . ?
C44 C45 C41 119.8(6) . . ?
C44 C45 H45 120.1 . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C75 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C75 120.4(7) . . ?
N7 C74 H74 119.8 . . ?
N7 C74 C73 120.4(7) . . ?
C73 C74 H74 119.8 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.6 . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C15 120.1(7) . . ?
C15 C16 H16 119.9 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C79 C75 C72 121.4(6) . . ?
C76 C75 C79 117.3(6) . . ?
C76 C75 C72 121.3(6) . . ?
N4 C32 C33 120.6(6) . . ?
N4 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
N1 C5 H5 119.5 . . ?
N1 C5 C4 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
O11 C12 C17 115.2(6) . . ?
O11 C12 C13 124.7(7) . . ?
C13 C12 C17 120.1(7) . . ?
N5 C36 H36 119.8 . . ?
N5 C36 C37 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 H37 120.0 . . ?
O26 C91 H91A 108.8 . . ?
O26 C91 H91B 108.8 . . ?
O26 C91 C92 114.0(8) . . ?
H91A C91 H91B 107.7 . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 119.9(7) . . ?
C77 C76 H76 120.0 . . ?
O21 C68 H68A 110.1 . . ?
O21 C68 H68B 110.1 . . ?
O21 C68 C69 108.0(7) . . ?
H68A C68 H68B 108.4 . . ?
C69 C68 H68A 110.1 . . ?
C69 C68 H68B 110.1 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.4(7) . . ?
C13 C14 H14 119.8 . . ?
C74 C73 H73 119.8 . . ?
C74 C73 C72 120.3(7) . . ?
C72 C73 H73 119.8 . . ?
C73 C72 C75 121.6(6) . . ?
C71 C72 C75 121.0(6) . . ?
C71 C72 C73 117.4(6) . . ?
O12 C18 H18A 109.9 . . ?
O12 C18 H18B 109.9 . . ?
O12 C18 C19 109.0(6) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
O14 C21 H21A 110.1 . . ?
O14 C21 H21B 110.1 . . ?
O14 C21 C20 108.2(6) . . ?
H21A C21 H21B 108.4 . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
C6 C10 H10 119.8 . . ?
C9 C10 C6 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
N8 C78 C79 121.0(7) . . ?
N8 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
O16 C53 H53A 108.9 . . ?
O16 C53 H53B 108.9 . . ?
O16 C53 C52 113.2(6) . . ?
H53A C53 H53B 107.7 . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
O19 C64 C65 108.2(6) . . ?
O19 C64 H64A 110.1 . . ?
O19 C64 H64B 110.1 . . ?
C65 C64 H64A 110.1 . . ?
C65 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O22 C46 C51 116.2(6) . . ?
O22 C46 C47 125.1(8) . . ?
C47 C46 C51 118.7(8) . . ?
C12 C13 C14 119.9(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O15 C52 C53 108.9(6) . . ?
O15 C52 H52A 109.9 . . ?
O15 C52 H52B 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C84 C83 H83 120.2 . . ?
C84 C83 C82 119.6(8) . . ?
C82 C83 H83 120.2 . . ?
C70 C71 C72 120.6(7) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
O17 C56 H56A 108.1 . . ?
O17 C56 H56B 108.1 . . ?
O17 C56 C57 117.0(8) . . ?
H56A C56 H56B 107.3 . . ?
C57 C56 H56A 108.1 . . ?
C57 C56 H56B 108.1 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.0(9) . . ?
C49 C50 H50 119.5 . . ?
O25 C92 C91 109.1(7) . . ?
O25 C92 H92A 109.9 . . ?
O25 C92 H92B 109.9 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
N2 C9 C10 120.6(6) . . ?
N2 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C54 C55 H55 123.8 . . ?
O17 C55 C54 112.3(7) . . ?
O17 C55 H55 123.8 . . ?
O25 C81 C82 124.2(8) . . ?
O25 C81 C86 115.6(7) . . ?
C82 C81 C86 120.2(8) . . ?
C83 C84 H84 119.3 . . ?
C83 C84 C85 121.3(9) . . ?
C85 C84 H84 119.3 . . ?
O18 C58 C63 116.9(7) . . ?
O18 C58 C59 124.9(8) . . ?
C59 C58 C63 118.2(9) . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 119.9(9) . . ?
C47 C48 H48 120.0 . . ?
O13 C19 C18 114.7(7) . . ?
O13 C19 H19A 108.6 . . ?
O13 C19 H19B 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N10 C100 C99 177.0(12) . . ?
N8 C77 C76 120.6(7) . . ?
N8 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C83 C82 H82 120.2 . . ?
C81 C82 C83 119.6(9) . . ?
C81 C82 H82 120.2 . . ?
O13 C20 C21 108.6(7) . . ?
O13 C20 H20A 110.0 . . ?
O13 C20 H20B 110.0 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.2(9) . . ?
C86 C85 H85 119.9 . . ?
O18 C57 C56 110.1(7) . . ?
O18 C57 H57A 109.6 . . ?
O18 C57 H57B 109.6 . . ?
C56 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.2 . . ?
O22 C69 C68 109.4(7) . . ?
O22 C69 H69A 109.8 . . ?
O22 C69 H69B 109.8 . . ?
C68 C69 H69A 109.8 . . ?
C68 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.1(9) . . ?
C63 C62 H62 120.8 . . ?
C63 C62 C61 118.5(9) . . ?
C61 C62 H62 120.8 . . ?
C50 C49 C48 120.2(9) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
O26 C90 H90A 109.7 . . ?
O26 C90 H90B 109.7 . . ?
O26 C90 C89 109.7(7) . 2_655 ?
H90A C90 H90B 108.2 . . ?
C89 C90 H90A 109.7 2_655 . ?
C89 C90 H90B 109.7 2_655 . ?
O24 C89 C90 110.7(8) . 2_655 ?
O24 C89 H89 124.7 . . ?
C90 C89 H89 124.7 2_655 . ?
C46 C47 C48 120.8(10) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
O23 C86 C81 116.4(7) . . ?
O23 C86 C85 124.6(8) . . ?
C85 C86 C81 119.0(8) . . ?
O23 C87 H87A 109.9 . . ?
O23 C87 H87B 109.9 . . ?
O23 C87 C88 109.1(7) . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
O24 C88 C87 115.7(7) . . ?
O24 C88 H88A 108.4 . . ?
O24 C88 H88B 108.4 . . ?
C87 C88 H88A 108.4 . . ?
C87 C88 H88B 108.4 . . ?
H88A C88 H88B 107.4 . . ?
N9 C102 C101 178.4(15) . . ?
C60 C61 C62 119.9(9) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
F10 C96 S4 112.6(7) . . ?
F10 C96 F12 106.3(8) . . ?
F12 C96 S4 109.5(7) . . ?
F11 C96 S4 112.0(6) . . ?
F11 C96 F10 109.6(9) . . ?
F11 C96 F12 106.5(10) . . ?
N11 C97 C98 176.6(19) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.1(10) . . ?
C60 C59 H59 119.4 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
F2 C93 S1 110.4(10) . . ?
F2 C93 F1 103.9(12) . . ?
F1 C93 S1 109.4(12) . . ?
F3 C93 S1 111.7(12) . . ?
F3 C93 F2 111.1(16) . . ?
F3 C93 F1 110.1(12) . . ?
F5 C94 S2 99.2(13) . . ?
F5 C94 F4 105.5(16) . . ?
F4 C94 S2 97.1(15) . . ?
F6 C94 S2 112.7(15) . . ?
F6 C94 F5 124(2) . . ?
F6 C94 F4 114.6(15) . . ?
C102 C101 H10C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
F9 C95 S3 104.2(9) . . ?
F9 C95 F7 111.8(14) . . ?
F9 C95 F8 122.8(14) . . ?
F7 C95 S3 97.6(11) . . ?
F8 C95 S3 82.5(12) . . ?
F8 C95 F7 123.7(15) . . ?
C95 F8 S3 56.1(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 O6 N3 C28 49.1(8) . . . . ?
U1 O6 N3 C24 -132.5(5) . . . . ?
U1 O5 N1 C1 53.9(8) . . . . ?
U1 O5 N1 C5 -127.0(6) . . . . ?
O14 C21 C20 O13 64.8(9) . . . . ?
U2 O8 N7 C70 -58.8(7) . . . . ?
U2 O8 N7 C74 121.3(6) . . . . ?
U2 O7 N6 C43 -37.4(8) . . . . ?
U2 O7 N6 C44 145.1(5) . . . . ?
O29 S1 C93 F2 -62.0(13) . . . . ?
O29 S1 C93 F1 -175.8(9) . . . . ?
O29 S1 C93 F3 62.1(14) . . . . ?
O35 S3 C95 F9 155.4(15) . . . . ?
O35 S3 C95 F7 40.6(16) . . . . ?
O35 S3 C95 F8 -82.6(16) . . . . ?
O28 S1 C93 F2 170.1(12) . . . . ?
O28 S1 C93 F1 56.3(13) . . . . ?
O28 S1 C93 F3 -65.9(15) . . . . ?
O27 S1 C93 F2 56.4(14) . . . . ?
O27 S1 C93 F1 -57.4(12) . . . . ?
O27 S1 C93 F3 -179.6(13) . . . . ?
O8 N7 C70 C71 179.0(6) . . . . ?
O8 N7 C74 C73 -178.9(6) . . . . ?
O7 N6 C43 C42 179.4(7) . . . . ?
O7 N6 C44 C45 179.9(6) . . . . ?
O30 S2 C94 F5 -39.3(17) . . . . ?
O30 S2 C94 F4 67.7(12) . . . . ?
O30 S2 C94 F6 -171.8(15) . . . . ?
O6 N3 C28 C27 179.8(6) . . . . ?
O6 N3 C24 C25 179.9(6) . . . . ?
O32 S2 C94 F5 -175.9(16) . . . . ?
O32 S2 C94 F4 -68.9(14) . . . . ?
O32 S2 C94 F6 51.6(17) . . . . ?
N3 C28 C27 C26 0.8(11) . . . . ?
N3 C24 C25 C26 -0.4(11) . . . . ?
O5 N1 C1 C2 -177.5(6) . . . . ?
O5 N1 C5 C4 178.3(7) . . . . ?
O16 C54 C55 O17 54.8(10) . . . . ?
O16 C53 C52 O15 72.9(8) . . . . ?
O20 C66 C67 O21 62.5(8) . . . . ?
O20 C65 C64 O19 -73.7(7) . . . . ?
N6 C43 C42 C41 1.2(12) . . . . ?
N6 C44 C45 C41 0.3(11) . . . . ?
O11 C12 C13 C14 180.0(7) . . . . ?
O26 C91 C92 O25 73.2(9) . . . . ?
C28 N3 C24 C25 -1.7(10) . . . . ?
C28 C27 C26 C29 176.5(6) . . . . ?
C28 C27 C26 C25 -2.9(10) . . . . ?
O21 C68 C69 O22 -72.3(8) . . . . ?
O15 C51 C46 O22 -2.0(10) . . . . ?
O15 C51 C46 C47 176.4(7) . . . . ?
O15 C51 C50 C49 -176.0(7) . . . . ?
N5 C35 C34 N4 -179.7(5) . . . . ?
N5 C40 C39 C38 -0.7(10) . . . . ?
N5 C36 C37 C38 -1.7(11) . . . . ?
O25 C81 C82 C83 179.6(7) . . . . ?
O25 C81 C86 O23 0.7(10) . . . . ?
O25 C81 C86 C85 -179.0(7) . . . . ?
O22 C46 C47 C48 178.4(8) . . . . ?
O19 C63 C58 O18 -2.0(10) . . . . ?
O19 C63 C58 C59 179.0(8) . . . . ?
O19 C63 C62 C61 179.9(7) . . . . ?
O12 C17 C16 C15 -179.0(6) . . . . ?
O12 C17 C12 O11 -0.5(9) . . . . ?
O12 C17 C12 C13 179.4(6) . . . . ?
O12 C18 C19 O13 72.8(8) . . . . ?
N7 C70 C71 C72 -0.7(11) . . . . ?
N7 C74 C73 C72 0.5(11) . . . . ?
O36 S4 C96 F10 -61.9(9) . . . . ?
O36 S4 C96 F12 56.2(7) . . . . ?
O36 S4 C96 F11 174.1(9) . . . . ?
N1 C1 C2 C3 -0.8(11) . . . . ?
N1 C5 C4 C3 -0.9(12) . . . . ?
C54 O16 C53 C52 82.0(7) . . . . ?
C35 N5 C40 C39 178.0(6) . . . . ?
C35 N5 C36 C37 -176.8(6) . . . . ?
O18 C58 C59 C60 -177.8(9) . . . . ?
C27 C26 C29 C30 149.1(7) . . . . ?
C27 C26 C29 C33 -32.4(10) . . . . ?
C27 C26 C25 C24 2.6(10) . . . . ?
C43 N6 C44 C45 2.4(11) . . . . ?
O17 C56 C57 O18 67.1(9) . . . . ?
C30 C29 C33 C32 0.3(10) . . . . ?
C40 N5 C35 C34 -105.4(7) . . . . ?
C40 N5 C36 C37 1.4(11) . . . . ?
O38 S4 C96 F10 178.6(8) . . . . ?
O38 S4 C96 F12 -63.4(7) . . . . ?
O38 S4 C96 F11 54.5(11) . . . . ?
O23 C87 C88 O24 -71.6(10) . . . . ?
C70 N7 C74 C73 1.2(11) . . . . ?
C26 C29 C33 C32 -178.3(6) . . . . ?
C29 C30 C31 N4 -0.3(10) . . . . ?
C29 C26 C25 C24 -176.7(6) . . . . ?
C29 C33 C32 N4 0.1(10) . . . . ?
C1 N1 C5 C4 -2.5(11) . . . . ?
C24 N3 C28 C27 1.5(10) . . . . ?
C41 C38 C39 C40 -178.7(6) . . . . ?
C41 C38 C37 C36 179.9(7) . . . . ?
C31 N4 C34 C35 102.9(7) . . . . ?
C31 N4 C32 C33 -0.6(10) . . . . ?
C31 C30 C29 C26 178.4(6) . . . . ?
C31 C30 C29 C33 -0.2(10) . . . . ?
C38 C41 C42 C43 -178.2(7) . . . . ?
C38 C41 C45 C44 177.5(7) . . . . ?
C66 O20 C65 C64 -119.5(7) . . . . ?
C11 N2 C8 C7 -176.8(7) . . . . ?
C11 N2 C9 C10 175.7(6) . . . . ?
C80 N8 C78 C79 176.4(7) . . . . ?
C80 N8 C77 C76 -175.5(6) . . . . ?
C23 O11 C12 C17 166.9(6) . . . . ?
C23 O11 C12 C13 -13.0(10) . . . . ?
C22 O14 C21 C20 161.1(7) . . . . ?
C34 N4 C31 C30 -178.1(6) . . . . ?
C34 N4 C32 C33 178.2(6) . . . . ?
C7 C6 C3 C2 -169.4(6) . . . . ?
C7 C6 C3 C4 7.5(10) . . . . ?
C7 C6 C10 C9 2.4(10) . . . . ?
C44 N6 C43 C42 -3.2(11) . . . . ?
C39 C38 C37 C36 0.8(11) . . . . ?
C42 C41 C38 C39 -154.0(7) . . . . ?
C42 C41 C38 C37 27.0(10) . . . . ?
C42 C41 C45 C44 -2.2(11) . . . . ?
C63 O19 C64 C65 -175.2(6) . . . . ?
C63 C58 C59 C60 1.2(15) . . . . ?
C63 C62 C61 C60 1.0(14) . . . . ?
C65 O20 C66 C67 172.9(6) . . . . ?
C17 O12 C18 C19 167.9(6) . . . . ?
C17 C16 C15 C14 -1.0(11) . . . . ?
C17 C12 C13 C14 0.1(11) . . . . ?
C6 C7 C8 N2 1.3(11) . . . . ?
C6 C3 C2 C1 174.5(6) . . . . ?
C6 C3 C4 C5 -173.6(7) . . . . ?
C6 C10 C9 N2 0.8(11) . . . . ?
C8 N2 C11 C11 98.8(9) . . . 2_568 ?
C8 N2 C9 C10 -3.2(11) . . . . ?
C8 C7 C6 C3 173.8(6) . . . . ?
C8 C7 C6 C10 -3.5(10) . . . . ?
C3 C6 C10 C9 -174.8(6) . . . . ?
C51 O15 C52 C53 169.7(6) . . . . ?
C51 C46 C47 C48 0.1(13) . . . . ?
C51 C50 C49 C48 -0.4(13) . . . . ?
C67 O21 C68 C69 -163.8(6) . . . . ?
C45 C41 C38 C39 26.4(10) . . . . ?
C45 C41 C38 C37 -152.6(7) . . . . ?
C45 C41 C42 C43 1.4(11) . . . . ?
C2 C3 C4 C5 3.4(11) . . . . ?
C79 C75 C76 C77 -2.7(10) . . . . ?
C79 C75 C72 C73 -5.1(10) . . . . ?
C79 C75 C72 C71 172.8(7) . . . . ?
C74 N7 C70 C71 -1.2(10) . . . . ?
C74 C73 C72 C75 175.7(7) . . . . ?
C74 C73 C72 C71 -2.3(11) . . . . ?
C25 C26 C29 C30 -31.6(10) . . . . ?
C25 C26 C29 C33 147.0(7) . . . . ?
C16 C17 C12 O11 179.6(6) . . . . ?
C16 C17 C12 C13 -0.5(10) . . . . ?
C16 C15 C14 C13 0.6(11) . . . . ?
C15 C14 C13 C12 -0.1(11) . . . . ?
C75 C79 C78 N8 -1.3(11) . . . . ?
C75 C76 C77 N8 -0.5(11) . . . . ?
C75 C72 C71 C70 -175.6(6) . . . . ?
C32 N4 C31 C30 0.7(10) . . . . ?
C32 N4 C34 C35 -76.0(7) . . . . ?
C5 N1 C1 C2 3.4(10) . . . . ?
C12 O11 C23 C22 -176.6(6) . . . 2_568 ?
C12 C17 C16 C15 0.9(10) . . . . ?
C36 N5 C35 C34 72.8(7) . . . . ?
C36 N5 C40 C39 -0.1(10) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C91 O26 C90 C89 165.2(8) . . . 2_655 ?
C76 C75 C72 C73 178.4(7) . . . . ?
C76 C75 C72 C71 -3.8(10) . . . . ?
C68 O21 C67 C66 178.2(6) . . . . ?
C73 C72 C71 C70 2.3(10) . . . . ?
C72 C75 C76 C77 174.0(6) . . . . ?
C18 O12 C17 C16 7.4(10) . . . . ?
C18 O12 C17 C12 -172.5(6) . . . . ?
C4 C3 C2 C1 -2.5(10) . . . . ?
C21 O14 C22 C23 80.6(8) . . . 2_568 ?
O37 S4 C96 F10 58.8(9) . . . . ?
O37 S4 C96 F12 176.9(6) . . . . ?
O37 S4 C96 F11 -65.2(10) . . . . ?
C10 C6 C3 C2 7.7(10) . . . . ?
C10 C6 C3 C4 -175.4(7) . . . . ?
C78 N8 C80 C80 -102.4(9) . . . 2_655 ?
C78 N8 C77 C76 3.0(11) . . . . ?
C78 C79 C75 C76 3.6(11) . . . . ?
C78 C79 C75 C72 -173.1(7) . . . . ?
C53 O16 C54 C55 165.9(7) . . . . ?
C64 O19 C63 C58 171.0(7) . . . . ?
C64 O19 C63 C62 -9.2(10) . . . . ?
C46 O22 C69 C68 -174.2(7) . . . . ?
C46 C51 C50 C49 1.5(12) . . . . ?
C52 O15 C51 C46 -164.2(6) . . . . ?
C52 O15 C51 C50 13.5(10) . . . . ?
C83 C84 C85 C86 1.6(13) . . . . ?
C56 O17 C55 C54 176.8(7) . . . . ?
C50 C51 C46 O22 -179.8(7) . . . . ?
C50 C51 C46 C47 -1.3(11) . . . . ?
C92 O25 C81 C82 14.3(11) . . . . ?
C92 O25 C81 C86 -165.9(7) . . . . ?
C9 N2 C11 C11 -80.0(9) . . . 2_568 ?
C9 N2 C8 C7 2.1(11) . . . . ?
C55 O17 C56 C57 81.4(9) . . . . ?
C81 O25 C92 C91 172.2(7) . . . . ?
C84 C83 C82 C81 0.3(12) . . . . ?
C84 C85 C86 O23 178.8(7) . . . . ?
C84 C85 C86 C81 -1.5(11) . . . . ?
C58 O18 C57 C56 168.4(7) . . . . ?
C58 C63 C62 C61 -0.3(12) . . . . ?
C19 O13 C20 C21 174.4(7) . . . . ?
C77 N8 C80 C80 76.2(9) . . . 2_655 ?
C77 N8 C78 C79 -2.1(11) . . . . ?
C82 C83 C84 C85 -1.0(13) . . . . ?
C82 C81 C86 O23 -179.4(7) . . . . ?
C82 C81 C86 C85 0.8(11) . . . . ?
C20 O13 C19 C18 81.4(9) . . . . ?
C57 O18 C58 C63 -167.5(7) . . . . ?
C57 O18 C58 C59 11.4(12) . . . . ?
C69 O22 C46 C51 169.2(7) . . . . ?
C69 O22 C46 C47 -9.1(11) . . . . ?
C62 C63 C58 O18 178.3(7) . . . . ?
C62 C63 C58 C59 -0.7(12) . . . . ?
C49 C48 C47 C46 1.0(15) . . . . ?
C90 O26 C91 C92 84.9(10) . . . . ?
C89 O24 C88 C87 -79.2(10) . . . . ?
C47 C48 C49 C50 -0.9(15) . . . . ?
C86 O23 C87 C88 -166.7(7) . . . . ?
C86 C81 C82 C83 -0.2(12) . . . . ?
C87 O23 C86 C81 171.5(6) . . . . ?
C87 O23 C86 C85 -8.8(11) . . . . ?
C88 O24 C89 C90 -177.3(8) . . . 2_655 ?
C61 C60 C59 C58 -0.5(18) . . . . ?
C59 C60 C61 C62 -0.6(17) . . . . ?
F9 C95 F8 S3 102.1(14) . . . . ?
O33 S3 C95 F9 -49.9(13) . . . . ?
O33 S3 C95 F7 -164.7(13) . . . . ?
O33 S3 C95 F8 72.1(13) . . . . ?
O31 S2 C94 F5 75.6(15) . . . . ?
O31 S2 C94 F4 -177.4(9) . . . . ?
O31 S2 C94 F6 -56.9(14) . . . . ?
O34 S3 C95 F9 63.0(12) . . . . ?
O34 S3 C95 F7 -51.8(13) . . . . ?
O34 S3 C95 F8 -175.0(13) . . . . ?
F7 C95 F8 S3 -94.2(16) . . . . ?
F8 S3 C95 F9 -122.0(15) . . . . ?
F8 S3 C95 F7 123.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
