# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

loop_
_publ_author_name
_publ_author_address
D.Emslie
;Department of Chemistry
McMaster University
1280 Main Street West
Hamilton, Ontario, L8S 4M1
Canada
;
B.Vidjayacoumar ''
S.Ilango ''
M.Ray ''
T.Chu ''
K.Kolpin ''
;
N.Andreychuk
;
''
C.Cruz ''
H.Jenkins ''
J.Britten ''

_publ_contact_author_name        'Emslie, David'
_publ_contact_author_email       emslied@mcmaster.ca

_publ_section_title              
;
Rigid NON- and NSN-Ligand Complexes of Tetravalent and
Trivalent Uranium: Comparison of U-OAr<sub>2</sub> and
U-SAr<sub>2</sub> Bonding
;
_publ_contact_author_address     
;Department of Chemistry
McMaster University
1280 Main Street West
Hamilton, Ontario, L8S 4M1
Canada
;
_publ_contact_author_fax         '(905) 522-2509'
_publ_contact_author_phone       '(905) 525-9140'

# Attachment '- 3 XA2 U(IV).cif'

data_xaucl2_0m
_database_code_depnum_ccdc_archive 'CCDC 865509'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H92 Cl3 K N2 O7 U'
_chemical_formula_sum            'C59 H92 Cl3 K N2 O7 U'
_chemical_formula_weight         1324.83

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'
Cl Cl 0.1484 0.1585 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4562(16)
_cell_length_b                   22.380(3)
_cell_length_c                   25.144(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6446.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8868
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.87

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3397
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151566
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         30.54
_reflns_number_total             19639
_reflns_number_gt                14537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The data were twinned, and a twin instruction was necessary with BASF of
0.308(4). One t-butyl group had rotational disorder over two positions in a
16/84 ratio. It was refined anisotropically with the thermal parameters for
each pair restrained to be equal. Two DME molecules bound to K1 were
disordered over two positions; as they were facing each other the disorder
was refined with only one FVAR of 0.555(6). The two DME's were refined
isotropically and pairs of atoms refined with identical thermal parameters.
All other non-hydrogen atoms were refined anisotropically, and hydrogen atoms
were placed in idealized positions riding on their constituent atoms, and
updated with each cycle of refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+1.8547P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.308(5)
_refine_ls_number_reflns         19639
_refine_ls_number_parameters     646
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.830500(14) 0.509922(8) 0.775357(7) 0.03082(5) Uani 1 1 d . . .
Cl1 Cl 0.73064(15) 0.61514(7) 0.77774(9) 0.0735(5) Uani 1 1 d . . .
Cl2 Cl 0.62644(11) 0.45943(9) 0.77367(8) 0.0713(5) Uani 1 1 d . . .
Cl3 Cl 1.03688(11) 0.56514(6) 0.78137(6) 0.0467(3) Uani 1 1 d . B .
O1 O 0.9691(2) 0.42573(13) 0.77250(15) 0.0265(6) Uani 1 1 d . . .
N1 N 0.8656(3) 0.46589(18) 0.85633(15) 0.0273(9) Uani 1 1 d . A .
N2 N 0.8758(3) 0.47584(17) 0.69129(14) 0.0252(9) Uani 1 1 d . . .
C1 C 1.1491(4) 0.3489(3) 0.8721(2) 0.0368(13) Uani 1 1 d . A .
H1A H 1.2134 0.3223 0.8748 0.044 Uiso 1 1 calc R . .
C2 C 1.0966(4) 0.3682(3) 0.9184(2) 0.0393(13) Uani 1 1 d . . .
C3 C 1.0008(4) 0.4064(2) 0.9139(2) 0.0361(12) Uani 1 1 d . A .
H3A H 0.9629 0.4195 0.9455 0.043 Uiso 1 1 calc R . .
C4 C 0.9586(4) 0.4262(2) 0.8651(2) 0.0278(10) Uani 1 1 d . . .
C5 C 0.9674(4) 0.4365(2) 0.6803(2) 0.0293(11) Uani 1 1 d . . .
C6 C 1.0121(4) 0.4217(2) 0.6300(2) 0.0282(11) Uani 1 1 d . . .
H6A H 0.9771 0.4382 0.5991 0.034 Uiso 1 1 calc R . .
C7 C 1.1078(4) 0.3827(2) 0.6245(2) 0.0299(11) Uani 1 1 d . . .
C8 C 1.1579(5) 0.3588(2) 0.6701(2) 0.0337(11) Uani 1 1 d . A .
H8A H 1.2226 0.3326 0.6666 0.040 Uiso 1 1 calc R . .
C9 C 1.1737(4) 0.34521(19) 0.7706(2) 0.0322(9) Uani 1 1 d . A .
C10 C 1.1126(4) 0.3664(2) 0.8212(2) 0.0307(11) Uani 1 1 d . . .
C11 C 1.0181(4) 0.4043(2) 0.8197(2) 0.0281(11) Uani 1 1 d . A .
C12 C 1.0221(3) 0.41017(18) 0.7245(2) 0.0256(8) Uani 1 1 d . A .
C13 C 1.1162(3) 0.37218(19) 0.7212(2) 0.0278(9) Uani 1 1 d . . .
C14 C 1.1669(5) 0.2761(2) 0.7677(3) 0.0494(13) Uani 1 1 d . . .
H14A H 1.0849 0.2637 0.7668 0.074 Uiso 1 1 calc R A .
H14B H 1.2051 0.2589 0.7990 0.074 Uiso 1 1 calc R . .
H14C H 1.2063 0.2622 0.7354 0.074 Uiso 1 1 calc R . .
C15 C 1.3037(4) 0.3641(3) 0.7718(3) 0.0439(12) Uani 1 1 d . . .
H15A H 1.3091 0.4077 0.7737 0.066 Uiso 1 1 calc R A .
H15B H 1.3427 0.3500 0.7395 0.066 Uiso 1 1 calc R . .
H15C H 1.3416 0.3465 0.8031 0.066 Uiso 1 1 calc R . .
C16 C 1.1402(5) 0.3490(3) 0.9737(2) 0.0535(17) Uani 0.17(10) 1 d PD A 1
C17 C 1.151(10) 0.397(3) 1.016(3) 0.073(4) Uani 0.17(10) 1 d PD A 1
H17A H 1.1785 0.3791 1.0494 0.109 Uiso 0.17(10) 1 calc PR A 1
H17B H 1.0750 0.4159 1.0219 0.109 Uiso 0.17(10) 1 calc PR A 1
H17C H 1.2074 0.4274 1.0043 0.109 Uiso 0.17(10) 1 calc PR A 1
C18 C 1.050(7) 0.303(4) 0.992(4) 0.055(3) Uani 0.17(10) 1 d PD A 1
H18A H 1.0702 0.2880 1.0270 0.082 Uiso 0.17(10) 1 calc PR A 1
H18B H 1.0479 0.2697 0.9663 0.082 Uiso 0.17(10) 1 calc PR A 1
H18C H 0.9724 0.3218 0.9930 0.082 Uiso 0.17(10) 1 calc PR A 1
C19 C 1.257(4) 0.316(4) 0.968(5) 0.087(4) Uani 0.17(10) 1 d PD A 1
H19A H 1.2756 0.2963 1.0021 0.131 Uiso 0.17(10) 1 calc PR A 1
H19B H 1.3183 0.3444 0.9592 0.131 Uiso 0.17(10) 1 calc PR A 1
H19C H 1.2503 0.2857 0.9402 0.131 Uiso 0.17(10) 1 calc PR A 1
C16A C 1.1402(5) 0.3490(3) 0.9737(2) 0.0535(17) Uani 0.83(10) 1 d PD A 2
C17A C 1.169(2) 0.4050(8) 1.0054(10) 0.073(4) Uani 0.83(10) 1 d PD A 2
H17D H 1.1968 0.3936 1.0409 0.109 Uiso 0.83(10) 1 calc PR A 2
H17E H 1.0987 0.4297 1.0089 0.109 Uiso 0.83(10) 1 calc PR A 2
H17F H 1.2298 0.4277 0.9870 0.109 Uiso 0.83(10) 1 calc PR A 2
C18A C 1.0461(12) 0.3135(11) 1.0032(10) 0.055(3) Uani 0.83(10) 1 d PD A 2
H18D H 1.0755 0.3018 1.0383 0.082 Uiso 0.83(10) 1 calc PR A 2
H18E H 1.0263 0.2777 0.9827 0.082 Uiso 0.83(10) 1 calc PR A 2
H18F H 0.9764 0.3384 1.0075 0.082 Uiso 0.83(10) 1 calc PR A 2
C19A C 1.2484(11) 0.3089(9) 0.9707(10) 0.087(4) Uani 0.83(10) 1 d PD A 2
H19D H 1.2809 0.3036 1.0065 0.131 Uiso 0.83(10) 1 calc PR A 2
H19E H 1.3070 0.3276 0.9477 0.131 Uiso 0.83(10) 1 calc PR A 2
H19F H 1.2266 0.2699 0.9561 0.131 Uiso 0.83(10) 1 calc PR A 2
C20 C 1.1533(5) 0.3669(3) 0.5687(2) 0.0381(12) Uani 1 1 d . . .
C21 C 1.0555(5) 0.3396(3) 0.5356(2) 0.0536(16) Uani 1 1 d . . .
H21A H 0.9889 0.3671 0.5348 0.080 Uiso 1 1 calc R . .
H21B H 1.0313 0.3016 0.5516 0.080 Uiso 1 1 calc R . .
H21C H 1.0834 0.3326 0.4993 0.080 Uiso 1 1 calc R . .
C22 C 1.2565(5) 0.3230(3) 0.5696(3) 0.0558(17) Uani 1 1 d . . .
H22A H 1.2816 0.3147 0.5331 0.084 Uiso 1 1 calc R . .
H22B H 1.2324 0.2857 0.5868 0.084 Uiso 1 1 calc R . .
H22C H 1.3215 0.3408 0.5895 0.084 Uiso 1 1 calc R . .
C23 C 1.1947(6) 0.4245(3) 0.5408(2) 0.0585(18) Uani 1 1 d . . .
H23A H 1.1306 0.4534 0.5398 0.088 Uiso 1 1 calc R . .
H23B H 1.2192 0.4151 0.5044 0.088 Uiso 1 1 calc R . .
H23C H 1.2607 0.4415 0.5605 0.088 Uiso 1 1 calc R . .
C24 C 0.7926(4) 0.4812(2) 0.90040(17) 0.0273(10) Uani 1 1 d . . .
C25 C 0.8034(4) 0.5368(2) 0.9262(2) 0.0340(11) Uani 1 1 d . A .
C26 C 0.7252(5) 0.5516(3) 0.9673(2) 0.0454(14) Uani 1 1 d . . .
H26A H 0.7332 0.5890 0.9848 0.054 Uiso 1 1 calc R A .
C27 C 0.6386(4) 0.5139(3) 0.9824(2) 0.0448(13) Uani 1 1 d . A .
H27A H 0.5848 0.5256 1.0091 0.054 Uiso 1 1 calc R . .
C28 C 0.6289(4) 0.4587(3) 0.9589(2) 0.0380(12) Uani 1 1 d . . .
H28A H 0.5705 0.4318 0.9710 0.046 Uiso 1 1 calc R A .
C29 C 0.7030(4) 0.4413(2) 0.91772(19) 0.0309(11) Uani 1 1 d . A .
C30 C 0.9030(5) 0.5798(3) 0.9142(2) 0.0447(14) Uani 1 1 d . . .
H30A H 0.9359 0.5684 0.8788 0.054 Uiso 1 1 calc R A .
C31 C 0.8647(6) 0.6441(3) 0.9104(3) 0.074(2) Uani 1 1 d . A .
H31A H 0.8025 0.6477 0.8839 0.111 Uiso 1 1 calc R . .
H31B H 0.9312 0.6690 0.8998 0.111 Uiso 1 1 calc R . .
H31C H 0.8356 0.6574 0.9451 0.111 Uiso 1 1 calc R . .
C32 C 1.0008(6) 0.5722(3) 0.9554(3) 0.068(2) Uani 1 1 d . A .
H32A H 1.0645 0.6000 0.9473 0.102 Uiso 1 1 calc R . .
H32B H 1.0303 0.5311 0.9540 0.102 Uiso 1 1 calc R . .
H32C H 0.9703 0.5805 0.9910 0.102 Uiso 1 1 calc R . .
C33 C 0.6868(5) 0.3791(2) 0.8944(2) 0.0378(12) Uani 1 1 d . . .
H33A H 0.7353 0.3760 0.8615 0.045 Uiso 1 1 calc R A .
C34 C 0.7292(6) 0.3311(3) 0.9343(3) 0.0556(16) Uani 1 1 d . A .
H34A H 0.8105 0.3391 0.9440 0.083 Uiso 1 1 calc R . .
H34B H 0.7237 0.2915 0.9178 0.083 Uiso 1 1 calc R . .
H34C H 0.6802 0.3322 0.9662 0.083 Uiso 1 1 calc R . .
C35 C 0.5591(5) 0.3655(3) 0.8797(3) 0.0558(16) Uani 1 1 d . A .
H35A H 0.5310 0.3956 0.8544 0.084 Uiso 1 1 calc R . .
H35B H 0.5108 0.3666 0.9119 0.084 Uiso 1 1 calc R . .
H35C H 0.5542 0.3258 0.8635 0.084 Uiso 1 1 calc R . .
C36 C 0.8104(4) 0.5009(2) 0.64669(18) 0.0331(11) Uani 1 1 d . . .
C37 C 0.7118(4) 0.4716(3) 0.6276(2) 0.0388(13) Uani 1 1 d . . .
C38 C 0.6461(4) 0.5000(3) 0.5876(2) 0.0466(15) Uani 1 1 d . . .
H38A H 0.5795 0.4804 0.5734 0.056 Uiso 1 1 calc R . .
C39 C 0.6759(6) 0.5557(3) 0.5686(2) 0.0523(15) Uani 1 1 d . . .
H39A H 0.6285 0.5747 0.5426 0.063 Uiso 1 1 calc R . .
C40 C 0.7750(5) 0.5838(3) 0.5874(2) 0.0465(15) Uani 1 1 d . . .
H40A H 0.7956 0.6220 0.5738 0.056 Uiso 1 1 calc R . .
C41 C 0.8452(5) 0.5573(2) 0.62591(19) 0.0369(11) Uani 1 1 d . . .
C42 C 0.6793(5) 0.4085(3) 0.6434(2) 0.0444(13) Uani 1 1 d . . .
H42A H 0.7222 0.3983 0.6768 0.053 Uiso 1 1 calc R . .
C43 C 0.7164(5) 0.3637(3) 0.5996(3) 0.0561(16) Uani 1 1 d . . .
H43A H 0.7999 0.3683 0.5922 0.084 Uiso 1 1 calc R . .
H43B H 0.6717 0.3716 0.5671 0.084 Uiso 1 1 calc R . .
H43C H 0.7009 0.3228 0.6117 0.084 Uiso 1 1 calc R . .
C44 C 0.5470(5) 0.4006(4) 0.6537(3) 0.067(2) Uani 1 1 d . . .
H44A H 0.5218 0.4287 0.6813 0.100 Uiso 1 1 calc R . .
H44B H 0.5318 0.3596 0.6656 0.100 Uiso 1 1 calc R . .
H44C H 0.5037 0.4084 0.6208 0.100 Uiso 1 1 calc R . .
C45 C 0.9574(5) 0.5879(2) 0.6421(2) 0.0406(13) Uani 1 1 d . . .
H45A H 0.9932 0.5638 0.6713 0.049 Uiso 1 1 calc R . .
C46 C 0.9370(6) 0.6517(3) 0.6639(3) 0.0628(18) Uani 1 1 d . . .
H46A H 0.8811 0.6501 0.6934 0.094 Uiso 1 1 calc R . .
H46B H 0.9058 0.6772 0.6355 0.094 Uiso 1 1 calc R . .
H46C H 1.0111 0.6683 0.6766 0.094 Uiso 1 1 calc R . .
C47 C 1.0464(5) 0.5902(3) 0.5957(3) 0.0543(16) Uani 1 1 d . . .
H47A H 1.0593 0.5498 0.5820 0.081 Uiso 1 1 calc R . .
H47B H 1.1205 0.6067 0.6086 0.081 Uiso 1 1 calc R . .
H47C H 1.0158 0.6157 0.5672 0.081 Uiso 1 1 calc R . .
K1 K 1.27789(10) 0.63295(5) 0.77945(7) 0.0477(3) Uani 1 1 d . B .
C52 C 1.2060(6) 0.7509(4) 0.6806(3) 0.077(2) Uani 1 1 d . . .
H52A H 1.1619 0.7871 0.6719 0.115 Uiso 1 1 calc R B .
H52B H 1.1845 0.7189 0.6558 0.115 Uiso 1 1 calc R . .
H52C H 1.2898 0.7590 0.6776 0.115 Uiso 1 1 calc R . .
O4 O 1.1792(4) 0.73257(16) 0.73409(19) 0.0581(11) Uani 1 1 d . B .
C53 C 1.1606(6) 0.7816(2) 0.7681(3) 0.0629(18) Uani 1 1 d . . .
H53A H 1.1012 0.8086 0.7526 0.076 Uiso 1 1 calc R B .
H53B H 1.2340 0.8044 0.7725 0.076 Uiso 1 1 calc R . .
C54 C 1.1207(6) 0.7597(3) 0.8197(3) 0.069(2) Uani 1 1 d . B .
H54A H 1.0974 0.7936 0.8426 0.083 Uiso 1 1 calc R . .
H54B H 1.0523 0.7332 0.8150 0.083 Uiso 1 1 calc R . .
O5 O 1.2144(4) 0.7273(2) 0.84404(19) 0.0578(12) Uani 1 1 d . B .
C55 C 1.1873(7) 0.7052(4) 0.8939(4) 0.097(3) Uani 1 1 d . . .
H55A H 1.1643 0.7383 0.9173 0.146 Uiso 1 1 calc R B .
H55B H 1.2557 0.6850 0.9089 0.146 Uiso 1 1 calc R . .
H55C H 1.1226 0.6768 0.8910 0.146 Uiso 1 1 calc R . .
C48 C 1.2685(11) 0.5117(5) 0.6922(5) 0.060(2) Uiso 0.555(6) 1 d PD B 1
H48A H 1.2774 0.4857 0.6611 0.090 Uiso 0.555(6) 1 calc PR B 1
H48B H 1.1855 0.5157 0.7009 0.090 Uiso 0.555(6) 1 calc PR B 1
H48C H 1.3100 0.4942 0.7225 0.090 Uiso 0.555(6) 1 calc PR B 1
O2 O 1.3182(7) 0.5718(3) 0.6801(4) 0.0545(16) Uiso 0.555(6) 1 d PD B 1
C49 C 1.4294(9) 0.5721(5) 0.6648(6) 0.074(3) Uiso 0.555(6) 1 d PD B 1
H49A H 1.4321 0.5580 0.6275 0.088 Uiso 0.555(6) 1 calc PR B 1
H49D H 1.4715 0.5422 0.6865 0.088 Uiso 0.555(6) 1 calc PR B 1
C50 C 1.4928(11) 0.6264(5) 0.6675(6) 0.074(3) Uiso 0.555(6) 1 d PD B 1
H50A H 1.5726 0.6170 0.6800 0.089 Uiso 0.555(6) 1 calc PR B 1
H50C H 1.4999 0.6424 0.6309 0.089 Uiso 0.555(6) 1 calc PR B 1
O3 O 1.4499(6) 0.6702(3) 0.6986(4) 0.0506(14) Uiso 0.555(6) 1 d PD B 1
C51 C 1.5210(10) 0.7200(4) 0.7061(5) 0.053(2) Uiso 0.555(6) 1 d PD B 1
H51A H 1.5712 0.7254 0.6749 0.080 Uiso 0.555(6) 1 calc PR B 1
H51B H 1.5696 0.7142 0.7378 0.080 Uiso 0.555(6) 1 calc PR B 1
H51C H 1.4722 0.7556 0.7109 0.080 Uiso 0.555(6) 1 calc PR B 1
C56 C 1.2768(11) 0.5003(6) 0.8668(6) 0.078(3) Uiso 0.555(6) 1 d PD B 1
H56A H 1.3282 0.4776 0.8905 0.117 Uiso 0.555(6) 1 calc PR B 1
H56B H 1.2477 0.4741 0.8385 0.117 Uiso 0.555(6) 1 calc PR B 1
H56C H 1.2108 0.5161 0.8872 0.117 Uiso 0.555(6) 1 calc PR B 1
O6 O 1.3346(7) 0.5442(3) 0.8459(3) 0.0538(15) Uiso 0.555(6) 1 d PD B 1
C57 C 1.4510(9) 0.5519(5) 0.8575(5) 0.069(3) Uiso 0.555(6) 1 d PD B 1
H57A H 1.4949 0.5454 0.8240 0.082 Uiso 0.555(6) 1 calc PR B 1
H57C H 1.4738 0.5194 0.8821 0.082 Uiso 0.555(6) 1 calc PR B 1
C58 C 1.4921(10) 0.6062(4) 0.8798(7) 0.062(3) Uiso 0.555(6) 1 d PD B 1
H58A H 1.5783 0.6054 0.8825 0.074 Uiso 0.555(6) 1 calc PR B 1
H58C H 1.4595 0.6116 0.9160 0.074 Uiso 0.555(6) 1 calc PR B 1
O7 O 1.4556(6) 0.6546(3) 0.8459(3) 0.0568(17) Uiso 0.555(6) 1 d PD B 1
C59 C 1.5112(12) 0.7080(5) 0.8567(6) 0.074(3) Uiso 0.555(6) 1 d PD B 1
H59A H 1.5715 0.7015 0.8838 0.111 Uiso 0.555(6) 1 calc PR B 1
H59B H 1.4542 0.7371 0.8699 0.111 Uiso 0.555(6) 1 calc PR B 1
H59C H 1.5474 0.7234 0.8242 0.111 Uiso 0.555(6) 1 calc PR B 1
C48A C 1.2761(13) 0.5125(6) 0.6762(7) 0.060(2) Uiso 0.445(6) 1 d PD B 2
H48D H 1.3194 0.4986 0.6450 0.090 Uiso 0.445(6) 1 calc PR B 2
H48E H 1.1979 0.5255 0.6654 0.090 Uiso 0.445(6) 1 calc PR B 2
H48F H 1.2693 0.4799 0.7020 0.090 Uiso 0.445(6) 1 calc PR B 2
O2A O 1.3391(8) 0.5634(4) 0.7010(4) 0.0545(16) Uiso 0.445(6) 1 d PD B 2
C49A C 1.4486(11) 0.5731(5) 0.6855(7) 0.074(3) Uiso 0.445(6) 1 d PD B 2
H49B H 1.4572 0.5570 0.6490 0.088 Uiso 0.445(6) 1 calc PR B 2
H49C H 1.5005 0.5493 0.7088 0.088 Uiso 0.445(6) 1 calc PR B 2
C50A C 1.4905(13) 0.6329(6) 0.6853(7) 0.074(3) Uiso 0.445(6) 1 d PD B 2
H50B H 1.5768 0.6317 0.6869 0.089 Uiso 0.445(6) 1 calc PR B 2
H50D H 1.4688 0.6513 0.6509 0.089 Uiso 0.445(6) 1 calc PR B 2
O3A O 1.4521(7) 0.6687(3) 0.7246(5) 0.0506(14) Uiso 0.445(6) 1 d PD B 2
C51A C 1.5044(12) 0.7243(4) 0.7306(6) 0.053(2) Uiso 0.445(6) 1 d PD B 2
H51D H 1.5666 0.7289 0.7042 0.080 Uiso 0.445(6) 1 calc PR B 2
H51E H 1.5375 0.7275 0.7664 0.080 Uiso 0.445(6) 1 calc PR B 2
H51F H 1.4459 0.7557 0.7255 0.080 Uiso 0.445(6) 1 calc PR B 2
C56A C 1.2504(13) 0.5081(7) 0.8801(8) 0.078(3) Uiso 0.445(6) 1 d PD B 2
H56D H 1.2804 0.4877 0.9117 0.117 Uiso 0.445(6) 1 calc PR B 2
H56E H 1.2509 0.4804 0.8499 0.117 Uiso 0.445(6) 1 calc PR B 2
H56F H 1.1704 0.5217 0.8867 0.117 Uiso 0.445(6) 1 calc PR B 2
O6A O 1.3161(8) 0.5537(4) 0.8693(4) 0.0538(15) Uiso 0.445(6) 1 d PD B 2
C57A C 1.4314(10) 0.5528(5) 0.8850(7) 0.069(3) Uiso 0.445(6) 1 d PD B 2
H57B H 1.4659 0.5149 0.8720 0.082 Uiso 0.445(6) 1 calc PR B 2
H57D H 1.4328 0.5512 0.9243 0.082 Uiso 0.445(6) 1 calc PR B 2
C58A C 1.5063(10) 0.6000(5) 0.8688(9) 0.062(3) Uiso 0.445(6) 1 d PD B 2
H58B H 1.5302 0.5941 0.8314 0.074 Uiso 0.445(6) 1 calc PR B 2
H58D H 1.5774 0.6003 0.8912 0.074 Uiso 0.445(6) 1 calc PR B 2
O7A O 1.4451(8) 0.6558(4) 0.8742(5) 0.0568(17) Uiso 0.445(6) 1 d PD B 2
C59A C 1.5149(14) 0.7054(6) 0.8797(8) 0.074(3) Uiso 0.445(6) 1 d PD B 2
H59D H 1.5616 0.7017 0.9122 0.111 Uiso 0.445(6) 1 calc PR B 2
H59E H 1.4659 0.7412 0.8820 0.111 Uiso 0.445(6) 1 calc PR B 2
H59F H 1.5668 0.7087 0.8489 0.111 Uiso 0.445(6) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.02465(7) 0.03744(8) 0.03039(7) 0.00720(8) 0.00237(8) 0.00953(7)
Cl1 0.0838(11) 0.0647(10) 0.0720(11) 0.0220(11) 0.0259(11) 0.0486(9)
Cl2 0.0295(6) 0.1345(15) 0.0500(8) 0.0135(12) -0.0014(7) -0.0144(7)
Cl3 0.0409(6) 0.0529(8) 0.0462(8) 0.0034(7) 0.0051(6) -0.0094(5)
O1 0.0215(14) 0.0323(16) 0.0256(15) 0.0049(17) 0.0001(16) 0.0067(11)
N1 0.0218(18) 0.033(2) 0.027(2) 0.0055(17) -0.0010(14) 0.0037(15)
N2 0.0239(17) 0.027(2) 0.0244(19) 0.0060(15) 0.0029(14) 0.0022(15)
C1 0.023(3) 0.046(3) 0.042(3) 0.018(2) 0.000(2) 0.009(2)
C2 0.031(3) 0.048(3) 0.039(3) 0.016(3) -0.002(2) 0.002(2)
C3 0.032(3) 0.047(3) 0.030(3) 0.009(2) 0.006(2) 0.004(2)
C4 0.019(2) 0.031(3) 0.033(3) 0.006(2) -0.0017(18) 0.0030(18)
C5 0.021(2) 0.031(3) 0.036(3) 0.003(2) -0.003(2) -0.0037(19)
C6 0.022(2) 0.032(3) 0.031(3) 0.000(2) -0.001(2) 0.0034(19)
C7 0.023(2) 0.036(3) 0.030(3) -0.001(2) 0.004(2) 0.000(2)
C8 0.025(2) 0.034(3) 0.043(3) -0.002(2) 0.005(2) 0.003(2)
C9 0.0215(18) 0.036(2) 0.039(3) 0.007(2) 0.001(3) 0.005(2)
C10 0.022(2) 0.032(3) 0.038(3) 0.012(2) -0.001(2) 0.0003(19)
C11 0.022(2) 0.033(3) 0.029(3) 0.011(2) -0.002(2) -0.0002(19)
C12 0.0229(19) 0.023(2) 0.031(2) 0.005(2) 0.001(2) -0.0001(15)
C13 0.0200(18) 0.026(2) 0.037(3) 0.002(2) -0.003(2) 0.0009(16)
C14 0.051(3) 0.033(3) 0.064(4) 0.011(3) 0.002(4) 0.013(3)
C15 0.021(2) 0.069(3) 0.042(3) 0.007(3) 0.000(2) 0.003(2)
C16 0.043(3) 0.078(5) 0.040(3) 0.025(3) 0.000(3) 0.017(3)
C17 0.072(7) 0.099(7) 0.047(7) 0.024(6) -0.021(6) 0.011(6)
C18 0.059(4) 0.071(7) 0.035(7) 0.023(5) 0.010(4) 0.018(4)
C19 0.052(4) 0.156(10) 0.053(5) 0.060(7) 0.007(4) 0.048(5)
C16A 0.043(3) 0.078(5) 0.040(3) 0.025(3) 0.000(3) 0.017(3)
C17A 0.072(7) 0.099(7) 0.047(7) 0.024(6) -0.021(6) 0.011(6)
C18A 0.059(4) 0.071(7) 0.035(7) 0.023(5) 0.010(4) 0.018(4)
C19A 0.052(4) 0.156(10) 0.053(5) 0.060(7) 0.007(4) 0.048(5)
C20 0.035(3) 0.044(3) 0.036(3) -0.003(2) 0.003(2) 0.006(3)
C21 0.050(3) 0.070(4) 0.041(3) -0.013(3) 0.007(3) 0.007(3)
C22 0.046(3) 0.075(5) 0.047(4) -0.010(3) 0.011(3) 0.018(3)
C23 0.060(4) 0.070(4) 0.045(3) -0.001(3) 0.027(3) 0.003(3)
C24 0.0218(19) 0.037(3) 0.023(2) 0.002(2) -0.0054(16) 0.0083(18)
C25 0.029(3) 0.040(3) 0.033(3) 0.003(2) -0.0065(19) 0.003(2)
C26 0.055(3) 0.045(4) 0.035(3) -0.010(3) -0.007(3) 0.006(3)
C27 0.040(3) 0.059(4) 0.035(3) -0.006(3) 0.008(2) 0.010(3)
C28 0.029(2) 0.055(4) 0.031(3) 0.004(2) 0.002(2) -0.003(2)
C29 0.025(2) 0.043(3) 0.025(2) 0.009(2) 0.0006(17) 0.002(2)
C30 0.050(3) 0.043(3) 0.041(3) 0.000(3) -0.004(3) -0.013(3)
C31 0.064(4) 0.044(4) 0.114(6) 0.023(4) -0.027(4) -0.008(3)
C32 0.049(4) 0.074(5) 0.080(5) 0.028(4) -0.015(4) -0.019(4)
C33 0.038(3) 0.040(3) 0.036(3) 0.002(2) 0.005(2) -0.006(2)
C34 0.061(4) 0.048(4) 0.057(4) 0.012(3) -0.002(3) -0.004(3)
C35 0.040(3) 0.062(4) 0.065(4) -0.009(3) -0.003(3) -0.010(3)
C36 0.028(2) 0.040(3) 0.031(2) 0.012(2) 0.0065(17) 0.012(2)
C37 0.025(2) 0.054(4) 0.037(3) 0.001(2) 0.001(2) 0.006(2)
C38 0.032(3) 0.067(5) 0.041(3) 0.002(3) -0.005(2) 0.010(3)
C39 0.049(3) 0.066(4) 0.042(3) 0.014(3) -0.008(3) 0.018(4)
C40 0.055(4) 0.047(3) 0.038(3) 0.015(3) 0.009(3) 0.019(3)
C41 0.042(3) 0.037(3) 0.032(2) 0.004(2) 0.008(2) 0.013(2)
C42 0.031(3) 0.061(4) 0.040(3) 0.004(3) -0.009(3) -0.007(3)
C43 0.052(3) 0.052(4) 0.064(4) 0.000(3) 0.000(3) -0.008(3)
C44 0.033(3) 0.089(6) 0.078(5) 0.007(4) 0.000(3) -0.013(3)
C45 0.056(4) 0.027(3) 0.039(3) 0.004(2) 0.006(3) -0.006(2)
C46 0.078(5) 0.049(4) 0.062(4) -0.007(3) 0.018(4) -0.008(3)
C47 0.056(4) 0.055(4) 0.052(4) -0.008(3) 0.017(3) -0.001(3)
K1 0.0410(6) 0.0347(6) 0.0676(9) 0.0043(7) -0.0095(7) 0.0009(4)
C52 0.061(4) 0.090(6) 0.078(5) 0.023(5) -0.011(4) 0.003(4)
O4 0.057(2) 0.043(2) 0.074(3) 0.014(2) -0.002(3) 0.002(2)
C53 0.048(3) 0.039(3) 0.102(6) -0.006(4) -0.016(5) 0.009(3)
C54 0.043(3) 0.069(5) 0.095(6) 0.002(4) -0.006(4) 0.017(3)
O5 0.047(2) 0.056(3) 0.070(3) 0.002(2) -0.003(2) 0.007(2)
C55 0.060(5) 0.101(7) 0.131(8) 0.041(6) 0.016(5) 0.012(5)

_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 N1 2.297(4) . ?
U1 N2 2.306(4) . ?
U1 O1 2.465(3) . ?
U1 Cl2 2.5968(14) . ?
U1 Cl1 2.6186(14) . ?
U1 Cl3 2.6721(13) . ?
Cl3 K1 3.1510(17) . ?
O1 C12 1.396(6) . ?
O1 C11 1.399(6) . ?
N1 C4 1.404(6) . ?
N1 C24 1.430(6) . ?
N2 C5 1.398(6) . ?
N2 C36 1.461(6) . ?
C1 C2 1.380(8) . ?
C1 C10 1.401(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.396(7) . ?
C2 C16 1.539(7) . ?
C3 C4 1.393(7) . ?
C3 H3A 0.9500 . ?
C4 C11 1.416(7) . ?
C5 C12 1.404(7) . ?
C5 C6 1.405(7) . ?
C6 C7 1.406(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.389(7) . ?
C7 C20 1.539(7) . ?
C8 C13 1.403(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.528(7) . ?
C9 C13 1.529(7) . ?
C9 C15 1.549(6) . ?
C9 C14 1.550(6) . ?
C10 C11 1.376(7) . ?
C12 C13 1.375(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.521(11) . ?
C16 C18 1.529(10) . ?
C16 C19 1.532(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 C21 1.522(8) . ?
C20 C22 1.537(8) . ?
C20 C23 1.542(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.410(7) . ?
C24 C29 1.427(7) . ?
C25 C26 1.407(7) . ?
C25 C30 1.522(7) . ?
C26 C27 1.358(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.373(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.395(7) . ?
C28 H28A 0.9500 . ?
C29 C33 1.523(7) . ?
C30 C31 1.507(9) . ?
C30 C32 1.534(8) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.539(7) . ?
C33 C34 1.547(8) . ?
C33 H33A 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.392(7) . ?
C36 C41 1.423(7) . ?
C37 C38 1.407(7) . ?
C37 C42 1.513(8) . ?
C38 C39 1.378(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.382(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.391(7) . ?
C40 H40A 0.9500 . ?
C41 C45 1.513(8) . ?
C42 C44 1.548(8) . ?
C42 C43 1.550(8) . ?
C42 H42A 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.547(8) . ?
C45 C47 1.550(8) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
K1 O3A 2.554(9) . ?
K1 O2A 2.609(9) . ?
K1 O6 2.677(7) . ?
K1 O7 2.677(8) . ?
K1 O4 2.748(4) . ?
K1 O5 2.762(5) . ?
K1 O2 2.887(8) . ?
K1 O6A 2.905(9) . ?
K1 O3 2.951(8) . ?
K1 O7A 3.100(11) . ?
K1 C57 3.328(12) . ?
C52 O4 1.440(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O4 C53 1.408(7) . ?
C53 C54 1.460(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O5 1.433(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O5 C55 1.384(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C48 O2 1.491(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O2 C49 1.331(9) . ?
C49 C50 1.417(11) . ?
C49 H49A 0.9900 . ?
C49 H49D 0.9900 . ?
C50 O3 1.346(11) . ?
C50 H50A 0.9900 . ?
C50 H50C 0.9900 . ?
O3 C51 1.394(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C56 O6 1.294(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O6 C57 1.377(9) . ?
C57 C58 1.419(12) . ?
C57 H57A 0.9900 . ?
C57 H57C 0.9900 . ?
C58 O7 1.441(10) . ?
C58 H58A 0.9900 . ?
C58 H58C 0.9900 . ?
O7 C59 1.382(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C48A O2A 1.486(10) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
O2A C49A 1.332(9) . ?
C49A C50A 1.422(12) . ?
C49A H49B 0.9900 . ?
C49A H49C 0.9900 . ?
C50A O3A 1.346(11) . ?
C50A H50B 0.9900 . ?
C50A H50D 0.9900 . ?
O3A C51A 1.389(8) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C56A O6A 1.297(10) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
O6A C57A 1.378(9) . ?
C57A C58A 1.420(12) . ?
C57A H57B 0.9900 . ?
C57A H57D 0.9900 . ?
C58A O7A 1.439(10) . ?
C58A H58B 0.9900 . ?
C58A H58D 0.9900 . ?
O7A C59A 1.375(10) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 N2 129.12(12) . . ?
N1 U1 O1 65.49(13) . . ?
N2 U1 O1 64.88(13) . . ?
N1 U1 Cl2 89.16(10) . . ?
N2 U1 Cl2 92.51(10) . . ?
O1 U1 Cl2 104.29(8) . . ?
N1 U1 Cl1 116.23(11) . . ?
N2 U1 Cl1 114.63(10) . . ?
O1 U1 Cl1 165.79(8) . . ?
Cl2 U1 Cl1 89.91(6) . . ?
N1 U1 Cl3 89.62(10) . . ?
N2 U1 Cl3 90.32(10) . . ?
O1 U1 Cl3 77.60(8) . . ?
Cl2 U1 Cl3 177.07(6) . . ?
Cl1 U1 Cl3 88.25(6) . . ?
U1 Cl3 K1 175.71(7) . . ?
C12 O1 C11 118.3(3) . . ?
C12 O1 U1 119.8(3) . . ?
C11 O1 U1 119.7(3) . . ?
C4 N1 C24 118.3(4) . . ?
C4 N1 U1 122.9(3) . . ?
C24 N1 U1 118.8(3) . . ?
C5 N2 C36 118.4(4) . . ?
C5 N2 U1 124.0(3) . . ?
C36 N2 U1 117.5(3) . . ?
C2 C1 C10 123.5(5) . . ?
C2 C1 H1A 118.2 . . ?
C10 C1 H1A 118.2 . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 C16 122.2(5) . . ?
C3 C2 C16 120.0(5) . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 N1 127.1(5) . . ?
C3 C4 C11 115.6(4) . . ?
N1 C4 C11 117.3(4) . . ?
N2 C5 C12 116.3(4) . . ?
N2 C5 C6 126.9(5) . . ?
C12 C5 C6 116.8(4) . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C20 121.6(5) . . ?
C6 C7 C20 119.7(5) . . ?
C7 C8 C13 122.2(5) . . ?
C7 C8 H8A 118.9 . . ?
C13 C8 H8A 118.9 . . ?
C10 C9 C13 110.9(3) . . ?
C10 C9 C15 109.8(4) . . ?
C13 C9 C15 108.8(4) . . ?
C10 C9 C14 109.0(4) . . ?
C13 C9 C14 109.5(4) . . ?
C15 C9 C14 108.8(4) . . ?
C11 C10 C1 115.6(5) . . ?
C11 C10 C9 121.9(5) . . ?
C1 C10 C9 122.5(4) . . ?
C10 C11 O1 123.4(5) . . ?
C10 C11 C4 124.8(5) . . ?
O1 C11 C4 111.8(4) . . ?
C13 C12 O1 123.2(5) . . ?
C13 C12 C5 124.2(5) . . ?
O1 C12 C5 112.7(3) . . ?
C12 C13 C8 116.9(5) . . ?
C12 C13 C9 122.2(5) . . ?
C8 C13 C9 120.9(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.1(9) . . ?
C17 C16 C19 109.4(9) . . ?
C18 C16 C19 107.0(9) . . ?
C17 C16 C2 118(4) . . ?
C18 C16 C2 104(4) . . ?
C19 C16 C2 110(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 C22 108.6(5) . . ?
C21 C20 C7 109.9(4) . . ?
C22 C20 C7 113.2(5) . . ?
C21 C20 C23 108.3(5) . . ?
C22 C20 C23 107.7(5) . . ?
C7 C20 C23 109.0(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.3(4) . . ?
C25 C24 N1 121.1(4) . . ?
C29 C24 N1 120.5(4) . . ?
C26 C25 C24 119.3(5) . . ?
C26 C25 C30 118.2(5) . . ?
C24 C25 C30 122.3(4) . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C24 119.4(5) . . ?
C28 C29 C33 117.8(4) . . ?
C24 C29 C33 122.8(4) . . ?
C31 C30 C25 113.5(5) . . ?
C31 C30 C32 111.2(5) . . ?
C25 C30 C32 110.1(5) . . ?
C31 C30 H30A 107.2 . . ?
C25 C30 H30A 107.2 . . ?
C32 C30 H30A 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C35 112.9(5) . . ?
C29 C33 C34 110.4(4) . . ?
C35 C33 C34 108.5(5) . . ?
C29 C33 H33A 108.3 . . ?
C35 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 121.2(4) . . ?
C37 C36 N2 120.0(4) . . ?
C41 C36 N2 118.6(4) . . ?
C36 C37 C38 117.9(5) . . ?
C36 C37 C42 123.2(5) . . ?
C38 C37 C42 118.5(5) . . ?
C39 C38 C37 121.6(5) . . ?
C39 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C41 121.3(6) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C40 C41 C36 118.2(5) . . ?
C40 C41 C45 119.0(5) . . ?
C36 C41 C45 122.7(5) . . ?
C37 C42 C44 113.1(5) . . ?
C37 C42 C43 110.5(5) . . ?
C44 C42 C43 108.2(5) . . ?
C37 C42 H42A 108.3 . . ?
C44 C42 H42A 108.3 . . ?
C43 C42 H42A 108.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 C46 112.6(5) . . ?
C41 C45 C47 111.8(5) . . ?
C46 C45 C47 109.6(5) . . ?
C41 C45 H45A 107.5 . . ?
C46 C45 H45A 107.5 . . ?
C47 C45 H45A 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3A K1 O2A 64.4(2) . . ?
O3A K1 O6 112.4(3) . . ?
O2A K1 O6 88.0(3) . . ?
O3A K1 O7 71.7(3) . . ?
O2A K1 O7 112.1(3) . . ?
O6 K1 O7 63.9(2) . . ?
O3A K1 O4 81.0(2) . . ?
O2A K1 O4 106.3(3) . . ?
O6 K1 O4 164.0(2) . . ?
O7 K1 O4 115.15(19) . . ?
O3A K1 O5 106.5(2) . . ?
O2A K1 O5 166.3(2) . . ?
O6 K1 O5 105.3(2) . . ?
O7 K1 O5 72.2(2) . . ?
O4 K1 O5 61.00(14) . . ?
O3A K1 O2 63.7(3) . . ?
O2A K1 O2 11.3(3) . . ?
O6 K1 O2 98.6(2) . . ?
O7 K1 O2 120.3(2) . . ?
O4 K1 O2 95.25(19) . . ?
O5 K1 O2 156.07(19) . . ?
O3A K1 O6A 119.6(3) . . ?
O2A K1 O6A 100.6(3) . . ?
O6 K1 O6A 12.8(2) . . ?
O7 K1 O6A 60.7(3) . . ?
O4 K1 O6A 151.6(2) . . ?
O5 K1 O6A 92.8(2) . . ?
O2 K1 O6A 111.1(2) . . ?
O3A K1 O3 10.9(3) . . ?
O2A K1 O3 57.9(3) . . ?
O6 K1 O3 118.5(2) . . ?
O7 K1 O3 82.6(2) . . ?
O4 K1 O3 76.11(18) . . ?
O5 K1 O3 111.40(17) . . ?
O2 K1 O3 55.32(18) . . ?
O6A K1 O3 127.4(2) . . ?
O3A K1 O7A 83.1(3) . . ?
O2A K1 O7A 120.9(3) . . ?
O6 K1 O7A 59.5(2) . . ?
O7 K1 O7A 11.7(2) . . ?
O4 K1 O7A 116.06(19) . . ?
O5 K1 O7A 65.44(19) . . ?
O2 K1 O7A 130.2(2) . . ?
O6A K1 O7A 53.8(2) . . ?
O3 K1 O7A 94.0(2) . . ?
O3A K1 Cl3 147.5(2) . . ?
O2A K1 Cl3 87.70(19) . . ?
O6 K1 Cl3 81.11(16) . . ?
O7 K1 Cl3 138.05(19) . . ?
O4 K1 Cl3 92.09(10) . . ?
O5 K1 Cl3 97.38(10) . . ?
O2 K1 Cl3 85.70(14) . . ?
O6A K1 Cl3 79.99(17) . . ?
O3 K1 Cl3 137.03(16) . . ?
O7A K1 Cl3 127.53(19) . . ?
O3A K1 C57 91.3(3) . . ?
O2A K1 C57 87.7(3) . . ?
O6 K1 C57 23.5(2) . . ?
O7 K1 C57 43.8(2) . . ?
O4 K1 C57 158.8(2) . . ?
O5 K1 C57 103.1(2) . . ?
O2 K1 C57 99.0(3) . . ?
O6A K1 C57 28.2(3) . . ?
O3 K1 C57 99.3(3) . . ?
O7A K1 C57 43.0(3) . . ?
Cl3 K1 C57 104.53(19) . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 O4 C52 112.2(5) . . ?
C53 O4 K1 116.3(4) . . ?
C52 O4 K1 122.1(4) . . ?
O4 C53 C54 108.9(5) . . ?
O4 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
O4 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O5 C54 C53 108.4(5) . . ?
O5 C54 K1 47.9(3) . . ?
C53 C54 K1 81.7(4) . . ?
O5 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
K1 C54 H54A 157.9 . . ?
O5 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
K1 C54 H54B 83.6 . . ?
H54A C54 H54B 108.4 . . ?
C55 O5 C54 113.6(6) . . ?
C55 O5 K1 108.6(5) . . ?
C54 O5 K1 109.4(4) . . ?
O5 C55 K1 49.1(4) . . ?
O5 C55 H55A 109.5 . . ?
K1 C55 H55A 158.6 . . ?
O5 C55 H55B 109.5 . . ?
K1 C55 H55B 82.2 . . ?
H55A C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
K1 C55 H55C 82.0 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O2 C48 K1 54.3(5) . . ?
O2 C48 H48A 109.5 . . ?
K1 C48 H48A 163.7 . . ?
O2 C48 H48B 109.5 . . ?
K1 C48 H48B 79.5 . . ?
H48A C48 H48B 109.5 . . ?
O2 C48 H48C 109.5 . . ?
K1 C48 H48C 78.8 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O2 C48 115.5(7) . . ?
C49 O2 K1 113.6(7) . . ?
C48 O2 K1 101.0(7) . . ?
O2 C49 C50 118.8(8) . . ?
O2 C49 H49A 107.6 . . ?
C50 C49 H49A 107.6 . . ?
O2 C49 H49D 107.6 . . ?
C50 C49 H49D 107.6 . . ?
H49A C49 H49D 107.0 . . ?
O3 C50 C49 117.7(9) . . ?
O3 C50 H50A 107.9 . . ?
C49 C50 H50A 107.9 . . ?
O3 C50 H50C 107.9 . . ?
C49 C50 H50C 107.9 . . ?
H50A C50 H50C 107.2 . . ?
C50 O3 C51 116.6(7) . . ?
C50 O3 K1 116.0(6) . . ?
C51 O3 K1 121.6(6) . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C56 O6 C57 120.4(8) . . ?
C56 O6 K1 133.8(7) . . ?
C57 O6 K1 105.9(6) . . ?
O6 C57 C58 120.8(9) . . ?
O6 C57 K1 50.7(5) . . ?
C58 C57 K1 87.9(6) . . ?
O6 C57 H57A 107.1 . . ?
C58 C57 H57A 107.1 . . ?
K1 C57 H57A 83.2 . . ?
O6 C57 H57C 107.1 . . ?
C58 C57 H57C 107.1 . . ?
K1 C57 H57C 157.8 . . ?
H57A C57 H57C 106.8 . . ?
C57 C58 O7 108.3(10) . . ?
C57 C58 H58A 110.0 . . ?
O7 C58 H58A 110.0 . . ?
C57 C58 H58C 110.0 . . ?
O7 C58 H58C 110.0 . . ?
H58A C58 H58C 108.4 . . ?
C59 O7 C58 113.6(7) . . ?
C59 O7 K1 129.1(6) . . ?
C58 O7 K1 117.0(5) . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O2A C48A H48D 109.5 . . ?
O2A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
O2A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C49A O2A C48A 117.3(8) . . ?
C49A O2A K1 112.2(7) . . ?
C48A O2A K1 130.1(7) . . ?
O2A C49A C50A 118.1(9) . . ?
O2A C49A K1 46.2(5) . . ?
C50A C49A K1 79.8(7) . . ?
O2A C49A H49B 107.8 . . ?
C50A C49A H49B 107.8 . . ?
K1 C49A H49B 149.0 . . ?
O2A C49A H49C 107.8 . . ?
C50A C49A H49C 107.8 . . ?
K1 C49A H49C 98.5 . . ?
H49B C49A H49C 107.1 . . ?
O3A C50A C49A 116.6(9) . . ?
C49A C50A K1 75.9(6) . . ?
O3A C50A H50B 108.1 . . ?
C49A C50A H50B 108.1 . . ?
K1 C50A H50B 133.4 . . ?
O3A C50A H50D 108.1 . . ?
C49A C50A H50D 108.1 . . ?
K1 C50A H50D 115.4 . . ?
H50B C50A H50D 107.3 . . ?
C50A O3A C51A 118.2(8) . . ?
C50A O3A K1 117.7(5) . . ?
C51A O3A K1 124.0(7) . . ?
O3A C51A H51D 109.5 . . ?
K1 C51A H51D 146.4 . . ?
O3A C51A H51E 109.5 . . ?
K1 C51A H51E 90.5 . . ?
H51D C51A H51E 109.5 . . ?
O3A C51A H51F 109.5 . . ?
K1 C51A H51F 87.6 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
O6A C56A H56D 109.5 . . ?
O6A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
O6A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C56A O6A C57A 118.9(9) . . ?
C56A O6A K1 123.7(8) . . ?
C57A O6A K1 112.1(7) . . ?
O6A C57A C58A 119.0(9) . . ?
O6A C57A H57B 107.6 . . ?
C58A C57A H57B 107.6 . . ?
O6A C57A H57D 107.6 . . ?
C58A C57A H57D 107.6 . . ?
H57B C57A H57D 107.0 . . ?
C57A C58A O7A 109.0(10) . . ?
C57A C58A K1 83.7(7) . . ?
O7A C58A K1 61.2(7) . . ?
C57A C58A H58B 109.9 . . ?
O7A C58A H58B 109.9 . . ?
K1 C58A H58B 68.1 . . ?
C57A C58A H58D 109.9 . . ?
O7A C58A H58D 109.9 . . ?
K1 C58A H58D 166.1 . . ?
H58B C58A H58D 108.3 . . ?
C59A O7A C58A 115.3(8) . . ?
C59A O7A K1 124.8(10) . . ?
C58A O7A K1 94.9(9) . . ?
O7A C59A H59D 109.5 . . ?
O7A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
O7A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 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
N1 U1 O1 C12 -177.6(3) . . . . ?
N2 U1 O1 C12 14.0(3) . . . . ?
Cl2 U1 O1 C12 100.0(3) . . . . ?
Cl1 U1 O1 C12 -77.3(5) . . . . ?
Cl3 U1 O1 C12 -82.3(3) . . . . ?
N1 U1 O1 C11 -14.7(3) . . . . ?
N2 U1 O1 C11 176.9(3) . . . . ?
Cl2 U1 O1 C11 -97.0(3) . . . . ?
Cl1 U1 O1 C11 85.6(5) . . . . ?
Cl3 U1 O1 C11 80.7(3) . . . . ?
N2 U1 N1 C4 27.4(4) . . . . ?
O1 U1 N1 C4 13.8(3) . . . . ?
Cl2 U1 N1 C4 119.9(3) . . . . ?
Cl1 U1 N1 C4 -150.6(3) . . . . ?
Cl3 U1 N1 C4 -62.8(3) . . . . ?
N2 U1 N1 C24 -155.2(3) . . . . ?
O1 U1 N1 C24 -168.8(4) . . . . ?
Cl2 U1 N1 C24 -62.6(3) . . . . ?
Cl1 U1 N1 C24 26.9(3) . . . . ?
Cl3 U1 N1 C24 114.7(3) . . . . ?
N1 U1 N2 C5 -25.8(4) . . . . ?
O1 U1 N2 C5 -12.2(3) . . . . ?
Cl2 U1 N2 C5 -116.8(3) . . . . ?
Cl1 U1 N2 C5 152.2(3) . . . . ?
Cl3 U1 N2 C5 63.9(3) . . . . ?
N1 U1 N2 C36 159.3(3) . . . . ?
O1 U1 N2 C36 172.9(3) . . . . ?
Cl2 U1 N2 C36 68.3(3) . . . . ?
Cl1 U1 N2 C36 -22.7(3) . . . . ?
Cl3 U1 N2 C36 -110.9(3) . . . . ?
C10 C1 C2 C3 1.2(9) . . . . ?
C10 C1 C2 C16 -179.0(5) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C16 C2 C3 C4 178.9(5) . . . . ?
C2 C3 C4 N1 -178.0(5) . . . . ?
C2 C3 C4 C11 1.0(8) . . . . ?
C24 N1 C4 C3 -10.9(7) . . . . ?
U1 N1 C4 C3 166.6(4) . . . . ?
C24 N1 C4 C11 170.2(4) . . . . ?
U1 N1 C4 C11 -12.4(6) . . . . ?
C36 N2 C5 C12 -175.5(4) . . . . ?
U1 N2 C5 C12 9.6(6) . . . . ?
C36 N2 C5 C6 6.2(7) . . . . ?
U1 N2 C5 C6 -168.6(4) . . . . ?
N2 C5 C6 C7 177.7(5) . . . . ?
C12 C5 C6 C7 -0.5(7) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C5 C6 C7 C20 179.2(5) . . . . ?
C6 C7 C8 C13 0.1(8) . . . . ?
C20 C7 C8 C13 -179.0(4) . . . . ?
C2 C1 C10 C11 -0.9(8) . . . . ?
C2 C1 C10 C9 178.8(5) . . . . ?
C13 C9 C10 C11 0.6(6) . . . . ?
C15 C9 C10 C11 120.9(5) . . . . ?
C14 C9 C10 C11 -120.0(5) . . . . ?
C13 C9 C10 C1 -179.1(5) . . . . ?
C15 C9 C10 C1 -58.8(6) . . . . ?
C14 C9 C10 C1 60.3(6) . . . . ?
C1 C10 C11 O1 -179.3(4) . . . . ?
C9 C10 C11 O1 1.0(7) . . . . ?
C1 C10 C11 C4 0.7(8) . . . . ?
C9 C10 C11 C4 -179.0(5) . . . . ?
C12 O1 C11 C10 -3.1(6) . . . . ?
U1 O1 C11 C10 -166.3(4) . . . . ?
C12 O1 C11 C4 176.9(4) . . . . ?
U1 O1 C11 C4 13.8(5) . . . . ?
C3 C4 C11 C10 -0.7(8) . . . . ?
N1 C4 C11 C10 178.3(5) . . . . ?
C3 C4 C11 O1 179.2(4) . . . . ?
N1 C4 C11 O1 -1.7(6) . . . . ?
C11 O1 C12 C13 3.6(5) . . . . ?
U1 O1 C12 C13 166.8(3) . . . . ?
C11 O1 C12 C5 -177.6(4) . . . . ?
U1 O1 C12 C5 -14.4(4) . . . . ?
N2 C5 C12 C13 -177.5(4) . . . . ?
C6 C5 C12 C13 0.9(7) . . . . ?
N2 C5 C12 O1 3.8(5) . . . . ?
C6 C5 C12 O1 -177.8(4) . . . . ?
O1 C12 C13 C8 177.8(4) . . . . ?
C5 C12 C13 C8 -0.8(6) . . . . ?
O1 C12 C13 C9 -2.1(6) . . . . ?
C5 C12 C13 C9 179.3(4) . . . . ?
C7 C8 C13 C12 0.3(7) . . . . ?
C7 C8 C13 C9 -179.8(5) . . . . ?
C10 C9 C13 C12 -0.1(6) . . . . ?
C15 C9 C13 C12 -121.0(5) . . . . ?
C14 C9 C13 C12 120.3(5) . . . . ?
C10 C9 C13 C8 -179.9(4) . . . . ?
C15 C9 C13 C8 59.2(6) . . . . ?
C14 C9 C13 C8 -59.6(5) . . . . ?
C1 C2 C16 C17 135(5) . . . . ?
C3 C2 C16 C17 -45(5) . . . . ?
C1 C2 C16 C18 -105(4) . . . . ?
C3 C2 C16 C18 75(4) . . . . ?
C1 C2 C16 C19 9(4) . . . . ?
C3 C2 C16 C19 -171(4) . . . . ?
C8 C7 C20 C21 121.7(6) . . . . ?
C6 C7 C20 C21 -57.3(7) . . . . ?
C8 C7 C20 C22 0.1(8) . . . . ?
C6 C7 C20 C22 -179.0(5) . . . . ?
C8 C7 C20 C23 -119.7(6) . . . . ?
C6 C7 C20 C23 61.2(7) . . . . ?
C4 N1 C24 C25 103.5(5) . . . . ?
U1 N1 C24 C25 -74.1(4) . . . . ?
C4 N1 C24 C29 -79.6(5) . . . . ?
U1 N1 C24 C29 102.8(4) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
N1 C24 C25 C26 176.1(4) . . . . ?
C29 C24 C25 C30 174.1(4) . . . . ?
N1 C24 C25 C30 -8.9(6) . . . . ?
C24 C25 C26 C27 -0.7(8) . . . . ?
C30 C25 C26 C27 -175.9(5) . . . . ?
C25 C26 C27 C28 2.8(8) . . . . ?
C26 C27 C28 C29 -3.2(8) . . . . ?
C27 C28 C29 C24 1.5(7) . . . . ?
C27 C28 C29 C33 179.4(5) . . . . ?
C25 C24 C29 C28 0.5(6) . . . . ?
N1 C24 C29 C28 -176.5(4) . . . . ?
C25 C24 C29 C33 -177.2(4) . . . . ?
N1 C24 C29 C33 5.7(6) . . . . ?
C26 C25 C30 C31 -47.0(7) . . . . ?
C24 C25 C30 C31 138.0(6) . . . . ?
C26 C25 C30 C32 78.4(7) . . . . ?
C24 C25 C30 C32 -96.6(6) . . . . ?
C28 C29 C33 C35 49.8(6) . . . . ?
C24 C29 C33 C35 -132.4(5) . . . . ?
C28 C29 C33 C34 -71.8(6) . . . . ?
C24 C29 C33 C34 106.0(5) . . . . ?
C5 N2 C36 C37 90.5(5) . . . . ?
U1 N2 C36 C37 -94.4(5) . . . . ?
C5 N2 C36 C41 -93.7(5) . . . . ?
U1 N2 C36 C41 81.5(4) . . . . ?
C41 C36 C37 C38 -1.1(7) . . . . ?
N2 C36 C37 C38 174.7(4) . . . . ?
C41 C36 C37 C42 172.3(5) . . . . ?
N2 C36 C37 C42 -11.9(7) . . . . ?
C36 C37 C38 C39 -1.5(8) . . . . ?
C42 C37 C38 C39 -175.3(5) . . . . ?
C37 C38 C39 C40 2.5(9) . . . . ?
C38 C39 C40 C41 -0.8(9) . . . . ?
C39 C40 C41 C36 -1.8(8) . . . . ?
C39 C40 C41 C45 175.5(5) . . . . ?
C37 C36 C41 C40 2.7(7) . . . . ?
N2 C36 C41 C40 -173.1(4) . . . . ?
C37 C36 C41 C45 -174.4(5) . . . . ?
N2 C36 C41 C45 9.8(7) . . . . ?
C36 C37 C42 C44 138.5(5) . . . . ?
C38 C37 C42 C44 -48.1(7) . . . . ?
C36 C37 C42 C43 -100.0(6) . . . . ?
C38 C37 C42 C43 73.4(6) . . . . ?
C40 C41 C45 C46 58.5(7) . . . . ?
C36 C41 C45 C46 -124.4(5) . . . . ?
C40 C41 C45 C47 -65.4(7) . . . . ?
C36 C41 C45 C47 111.7(6) . . . . ?
O3A K1 O4 C53 -107.8(5) . . . . ?
O2A K1 O4 C53 -167.7(5) . . . . ?
O6 K1 O4 C53 39.8(9) . . . . ?
O7 K1 O4 C53 -43.0(5) . . . . ?
O5 K1 O4 C53 6.8(4) . . . . ?
O2 K1 O4 C53 -170.1(4) . . . . ?
O6A K1 O4 C53 31.4(6) . . . . ?
O3 K1 O4 C53 -117.8(5) . . . . ?
O7A K1 O4 C53 -30.1(5) . . . . ?
Cl3 K1 O4 C53 104.0(4) . . . . ?
C57 K1 O4 C53 -37.9(9) . . . . ?
O3A K1 O4 C52 36.0(5) . . . . ?
O2A K1 O4 C52 -23.9(5) . . . . ?
O6 K1 O4 C52 -176.3(7) . . . . ?
O7 K1 O4 C52 100.8(5) . . . . ?
O5 K1 O4 C52 150.6(5) . . . . ?
O2 K1 O4 C52 -26.2(5) . . . . ?
O6A K1 O4 C52 175.3(5) . . . . ?
O3 K1 O4 C52 26.1(5) . . . . ?
O7A K1 O4 C52 113.7(5) . . . . ?
Cl3 K1 O4 C52 -112.1(5) . . . . ?
C57 K1 O4 C52 105.9(8) . . . . ?
C52 O4 C53 C54 173.4(5) . . . . ?
K1 O4 C53 C54 -39.3(6) . . . . ?
O4 C53 C54 O5 67.0(7) . . . . ?
O4 C53 C54 K1 26.7(4) . . . . ?
O3A K1 C54 O5 -90.6(5) . . . . ?
O2A K1 C54 O5 -160.6(4) . . . . ?
O6 K1 C54 O5 42.5(5) . . . . ?
O7 K1 C54 O5 -18.6(4) . . . . ?
O4 K1 C54 O5 -143.3(5) . . . . ?
O2 K1 C54 O5 -160.7(4) . . . . ?
O6A K1 C54 O5 41.5(4) . . . . ?
O3 K1 C54 O5 -102.0(4) . . . . ?
O7A K1 C54 O5 -8.5(4) . . . . ?
Cl3 K1 C54 O5 119.4(4) . . . . ?
C57 K1 C54 O5 14.2(5) . . . . ?
O3A K1 C54 C53 33.6(5) . . . . ?
O2A K1 C54 C53 -36.5(6) . . . . ?
O6 K1 C54 C53 166.6(4) . . . . ?
O7 K1 C54 C53 105.6(4) . . . . ?
O4 K1 C54 C53 -19.1(3) . . . . ?
O5 K1 C54 C53 124.2(6) . . . . ?
O2 K1 C54 C53 -36.5(5) . . . . ?
O6A K1 C54 C53 165.6(4) . . . . ?
O3 K1 C54 C53 22.2(4) . . . . ?
O7A K1 C54 C53 115.7(4) . . . . ?
Cl3 K1 C54 C53 -116.5(4) . . . . ?
C57 K1 C54 C53 138.3(4) . . . . ?
C53 C54 O5 C55 178.8(7) . . . . ?
K1 C54 O5 C55 -121.5(7) . . . . ?
C53 C54 O5 K1 -59.6(6) . . . . ?
O3A K1 O5 C55 -139.1(5) . . . . ?
O2A K1 O5 C55 174.4(10) . . . . ?
O6 K1 O5 C55 -19.6(5) . . . . ?
O7 K1 O5 C55 -75.1(5) . . . . ?
O4 K1 O5 C55 151.5(5) . . . . ?
O2 K1 O5 C55 159.2(5) . . . . ?
O6A K1 O5 C55 -17.1(5) . . . . ?
O3 K1 O5 C55 -149.3(5) . . . . ?
O7A K1 O5 C55 -64.9(5) . . . . ?
Cl3 K1 O5 C55 63.2(4) . . . . ?
C57 K1 O5 C55 -43.7(5) . . . . ?
O3A K1 O5 C54 96.5(5) . . . . ?
O2A K1 O5 C54 49.9(11) . . . . ?
O6 K1 O5 C54 -144.0(4) . . . . ?
O7 K1 O5 C54 160.5(4) . . . . ?
O4 K1 O5 C54 27.0(4) . . . . ?
O2 K1 O5 C54 34.8(6) . . . . ?
O6A K1 O5 C54 -141.5(4) . . . . ?
O3 K1 O5 C54 86.2(4) . . . . ?
O7A K1 O5 C54 170.7(5) . . . . ?
Cl3 K1 O5 C54 -61.3(4) . . . . ?
C57 K1 O5 C54 -168.1(4) . . . . ?
C54 O5 C55 K1 122.0(6) . . . . ?
O3A K1 C55 O5 48.1(6) . . . . ?
O6 K1 C55 O5 161.1(5) . . . . ?
O7 K1 C55 O5 96.9(5) . . . . ?
O4 K1 C55 O5 -25.0(4) . . . . ?
O6A K1 C55 O5 162.0(5) . . . . ?
O3 K1 C55 O5 38.2(5) . . . . ?
O7A K1 C55 O5 103.7(5) . . . . ?
Cl3 K1 C55 O5 -117.6(4) . . . . ?
C57 K1 C55 O5 137.7(5) . . . . ?
O3A K1 C48 O2 -25.2(6) . . . . ?
O2A K1 C48 O2 -27.7(7) . . . . ?
O6 K1 C48 O2 -138.8(6) . . . . ?
O7 K1 C48 O2 -89.9(6) . . . . ?
O4 K1 C48 O2 53.6(6) . . . . ?
O5 K1 C48 O2 112.0(7) . . . . ?
O6A K1 C48 O2 -144.7(6) . . . . ?
O3 K1 C48 O2 -16.8(5) . . . . ?
O7A K1 C48 O2 -102.9(6) . . . . ?
Cl3 K1 C48 O2 136.6(6) . . . . ?
C57 K1 C48 O2 -116.6(6) . . . . ?
K1 C48 O2 C49 123.0(11) . . . . ?
O3A K1 O2 C49 27.5(7) . . . . ?
O2A K1 O2 C49 -63.7(13) . . . . ?
O6 K1 O2 C49 -83.2(7) . . . . ?
O7 K1 O2 C49 -18.5(8) . . . . ?
O4 K1 O2 C49 104.8(7) . . . . ?
O5 K1 O2 C49 97.9(8) . . . . ?
O6A K1 O2 C49 -86.0(7) . . . . ?
O3 K1 O2 C49 35.6(7) . . . . ?
O7A K1 O2 C49 -26.2(8) . . . . ?
Cl3 K1 O2 C49 -163.5(7) . . . . ?
C57 K1 O2 C49 -59.5(8) . . . . ?
O3A K1 O2 C48 151.8(7) . . . . ?
O2A K1 O2 C48 60.6(13) . . . . ?
O6 K1 O2 C48 41.0(6) . . . . ?
O7 K1 O2 C48 105.8(6) . . . . ?
O4 K1 O2 C48 -131.0(6) . . . . ?
O5 K1 O2 C48 -137.8(6) . . . . ?
O6A K1 O2 C48 38.2(6) . . . . ?
O3 K1 O2 C48 159.9(7) . . . . ?
O7A K1 O2 C48 98.1(6) . . . . ?
Cl3 K1 O2 C48 -39.3(6) . . . . ?
C57 K1 O2 C48 64.7(6) . . . . ?
C48 O2 C49 C50 -161.8(13) . . . . ?
K1 O2 C49 C50 -45.8(16) . . . . ?
O2 C49 C50 O3 18(2) . . . . ?
C49 C50 O3 C51 172.0(13) . . . . ?
C49 C50 O3 K1 18.5(17) . . . . ?
O3A K1 O3 C50 110.6(17) . . . . ?
O2A K1 O3 C50 -14.1(9) . . . . ?
O6 K1 O3 C50 53.0(9) . . . . ?
O7 K1 O3 C50 107.9(9) . . . . ?
O4 K1 O3 C50 -133.8(9) . . . . ?
O5 K1 O3 C50 175.5(9) . . . . ?
O2 K1 O3 C50 -27.2(9) . . . . ?
O6A K1 O3 C50 64.0(9) . . . . ?
O7A K1 O3 C50 110.3(9) . . . . ?
Cl3 K1 O3 C50 -56.0(9) . . . . ?
C57 K1 O3 C50 67.3(9) . . . . ?
O3A K1 O3 C51 -41.5(13) . . . . ?
O2A K1 O3 C51 -166.2(8) . . . . ?
O6 K1 O3 C51 -99.1(7) . . . . ?
O7 K1 O3 C51 -44.2(7) . . . . ?
O4 K1 O3 C51 74.0(7) . . . . ?
O5 K1 O3 C51 23.3(8) . . . . ?
O2 K1 O3 C51 -179.4(8) . . . . ?
O6A K1 O3 C51 -88.1(8) . . . . ?
O7A K1 O3 C51 -41.8(7) . . . . ?
Cl3 K1 O3 C51 151.9(7) . . . . ?
C57 K1 O3 C51 -84.8(7) . . . . ?
O3A K1 O6 C56 -152.5(12) . . . . ?
O2A K1 O6 C56 -91.3(12) . . . . ?
O7 K1 O6 C56 152.8(12) . . . . ?
O4 K1 O6 C56 62.3(15) . . . . ?
O5 K1 O6 C56 91.9(12) . . . . ?
O2 K1 O6 C56 -87.6(12) . . . . ?
O6A K1 O6 C56 80.6(16) . . . . ?
O3 K1 O6 C56 -142.6(12) . . . . ?
O7A K1 O6 C56 140.5(12) . . . . ?
Cl3 K1 O6 C56 -3.3(12) . . . . ?
C57 K1 O6 C56 179.6(15) . . . . ?
O3A K1 O6 C57 27.8(7) . . . . ?
O2A K1 O6 C57 89.0(7) . . . . ?
O7 K1 O6 C57 -26.8(6) . . . . ?
O4 K1 O6 C57 -117.4(8) . . . . ?
O5 K1 O6 C57 -87.7(7) . . . . ?
O2 K1 O6 C57 92.8(7) . . . . ?
O6A K1 O6 C57 -99.0(11) . . . . ?
O3 K1 O6 C57 37.7(7) . . . . ?
O7A K1 O6 C57 -39.1(7) . . . . ?
Cl3 K1 O6 C57 177.0(7) . . . . ?
C56 O6 C57 C58 -122.6(15) . . . . ?
K1 O6 C57 C58 57.1(13) . . . . ?
C56 O6 C57 K1 -179.7(13) . . . . ?
O3A K1 C57 O6 -154.4(7) . . . . ?
O2A K1 C57 O6 -90.1(7) . . . . ?
O7 K1 C57 O6 144.2(9) . . . . ?
O4 K1 C57 O6 137.5(7) . . . . ?
O5 K1 C57 O6 98.3(6) . . . . ?
O2 K1 C57 O6 -90.9(6) . . . . ?
O6A K1 C57 O6 27.5(5) . . . . ?
O3 K1 C57 O6 -147.0(6) . . . . ?
O7A K1 C57 O6 127.1(8) . . . . ?
Cl3 K1 C57 O6 -3.0(7) . . . . ?
O3A K1 C57 C58 71.8(9) . . . . ?
O2A K1 C57 C58 136.1(8) . . . . ?
O6 K1 C57 C58 -133.8(11) . . . . ?
O7 K1 C57 C58 10.3(8) . . . . ?
O4 K1 C57 C58 3.7(13) . . . . ?
O5 K1 C57 C58 -35.5(9) . . . . ?
O2 K1 C57 C58 135.3(8) . . . . ?
O6A K1 C57 C58 -106.3(10) . . . . ?
O3 K1 C57 C58 79.2(8) . . . . ?
O7A K1 C57 C58 -6.7(8) . . . . ?
Cl3 K1 C57 C58 -136.8(8) . . . . ?
O6 C57 C58 O7 -54.6(16) . . . . ?
K1 C57 C58 O7 -14.1(10) . . . . ?
C57 C58 O7 C59 -166.5(11) . . . . ?
C57 C58 O7 K1 19.8(14) . . . . ?
O3A K1 O7 C59 63.7(11) . . . . ?
O2A K1 O7 C59 115.0(11) . . . . ?
O6 K1 O7 C59 -168.9(11) . . . . ?
O4 K1 O7 C59 -6.6(11) . . . . ?
O5 K1 O7 C59 -51.2(11) . . . . ?
O2 K1 O7 C59 106.4(11) . . . . ?
O6A K1 O7 C59 -155.0(11) . . . . ?
O3 K1 O7 C59 64.2(11) . . . . ?
O7A K1 O7 C59 -103.9(16) . . . . ?
Cl3 K1 O7 C59 -132.3(10) . . . . ?
C57 K1 O7 C59 176.0(12) . . . . ?
O3A K1 O7 C58 -123.8(10) . . . . ?
O2A K1 O7 C58 -72.4(10) . . . . ?
O6 K1 O7 C58 3.6(9) . . . . ?
O4 K1 O7 C58 165.9(9) . . . . ?
O5 K1 O7 C58 121.4(10) . . . . ?
O2 K1 O7 C58 -81.1(10) . . . . ?
O6A K1 O7 C58 17.6(9) . . . . ?
O3 K1 O7 C58 -123.3(9) . . . . ?
O7A K1 O7 C58 68.6(13) . . . . ?
Cl3 K1 O7 C58 40.3(10) . . . . ?
C57 K1 O7 C58 -11.4(9) . . . . ?
O3A K1 O2A C49A 20.6(10) . . . . ?
O6 K1 O2A C49A -95.4(10) . . . . ?
O7 K1 O2A C49A -34.7(10) . . . . ?
O4 K1 O2A C49A 91.9(10) . . . . ?
O5 K1 O2A C49A 71.1(16) . . . . ?
O2 K1 O2A C49A 103.9(15) . . . . ?
O6A K1 O2A C49A -97.3(10) . . . . ?
O3 K1 O2A C49A 30.5(9) . . . . ?
O7A K1 O2A C49A -43.3(10) . . . . ?
Cl3 K1 O2A C49A -176.6(10) . . . . ?
C57 K1 O2A C49A -72.0(10) . . . . ?
O3A K1 O2A C48A -166.6(13) . . . . ?
O6 K1 O2A C48A 77.3(13) . . . . ?
O7 K1 O2A C48A 138.1(12) . . . . ?
O4 K1 O2A C48A -95.3(13) . . . . ?
O5 K1 O2A C48A -116.1(13) . . . . ?
O2 K1 O2A C48A -83.3(17) . . . . ?
O6A K1 O2A C48A 75.5(13) . . . . ?
O3 K1 O2A C48A -156.7(14) . . . . ?
O7A K1 O2A C48A 129.5(12) . . . . ?
Cl3 K1 O2A C48A -3.8(13) . . . . ?
C57 K1 O2A C48A 100.8(13) . . . . ?
C48A O2A C49A C50A 148.5(15) . . . . ?
K1 O2A C49A C50A -37.7(18) . . . . ?
C48A O2A C49A K1 -173.8(16) . . . . ?
O3A K1 C49A O2A -153.1(13) . . . . ?
O6 K1 C49A O2A 84.2(10) . . . . ?
O7 K1 C49A O2A 148.1(10) . . . . ?
O4 K1 C49A O2A -94.4(9) . . . . ?
O5 K1 C49A O2A -152.5(7) . . . . ?
O2 K1 C49A O2A -25.1(7) . . . . ?
O6A K1 C49A O2A 87.2(10) . . . . ?
O3 K1 C49A O2A -138.3(13) . . . . ?
O7A K1 C49A O2A 142.6(9) . . . . ?
Cl3 K1 C49A O2A 3.6(10) . . . . ?
C57 K1 C49A O2A 106.0(10) . . . . ?
O3A K1 C49A C50A -6.3(9) . . . . ?
O2A K1 C49A C50A 146.8(16) . . . . ?
O6 K1 C49A C50A -129.0(10) . . . . ?
O7 K1 C49A C50A -65.2(10) . . . . ?
O4 K1 C49A C50A 52.4(10) . . . . ?
O5 K1 C49A C50A -5.7(14) . . . . ?
O2 K1 C49A C50A 121.7(13) . . . . ?
O6A K1 C49A C50A -126.0(10) . . . . ?
O3 K1 C49A C50A 8.5(9) . . . . ?
O7A K1 C49A C50A -70.6(10) . . . . ?
Cl3 K1 C49A C50A 150.4(9) . . . . ?
C57 K1 C49A C50A -107.2(10) . . . . ?
O2A C49A C50A O3A 36(2) . . . . ?
K1 C49A C50A O3A 9.5(14) . . . . ?
O2A C49A C50A K1 26.6(13) . . . . ?
O2A K1 C50A O3A 175.9(15) . . . . ?
O6 K1 C50A O3A -113.6(12) . . . . ?
O7 K1 C50A O3A -52.9(12) . . . . ?
O4 K1 C50A O3A 62.4(12) . . . . ?
O5 K1 C50A O3A 9.4(14) . . . . ?
O2 K1 C50A O3A 159.6(15) . . . . ?
O6A K1 C50A O3A -106.0(12) . . . . ?
O3 K1 C50A O3A 32.3(9) . . . . ?
O7A K1 C50A O3A -53.8(12) . . . . ?
Cl3 K1 C50A O3A 155.4(10) . . . . ?
C57 K1 C50A O3A -96.4(12) . . . . ?
O3A K1 C50A C49A 167.2(19) . . . . ?
O2A K1 C50A C49A -16.9(8) . . . . ?
O6 K1 C50A C49A 53.6(10) . . . . ?
O7 K1 C50A C49A 114.4(10) . . . . ?
O4 K1 C50A C49A -130.4(10) . . . . ?
O5 K1 C50A C49A 176.6(8) . . . . ?
O2 K1 C50A C49A -33.2(8) . . . . ?
O6A K1 C50A C49A 61.2(10) . . . . ?
O3 K1 C50A C49A -160(2) . . . . ?
O7A K1 C50A C49A 113.4(10) . . . . ?
Cl3 K1 C50A C49A -37.4(11) . . . . ?
C57 K1 C50A C49A 70.8(10) . . . . ?
C49A C50A O3A C51A 170.2(14) . . . . ?
K1 C50A O3A C51A -175.9(18) . . . . ?
C49A C50A O3A K1 -14(2) . . . . ?
O2A K1 O3A C50A -3.2(12) . . . . ?
O6 K1 O3A C50A 73.0(13) . . . . ?
O7 K1 O3A C50A 123.5(12) . . . . ?
O4 K1 O3A C50A -116.2(12) . . . . ?
O5 K1 O3A C50A -172.2(12) . . . . ?
O2 K1 O3A C50A -15.7(12) . . . . ?
O6A K1 O3A C50A 84.7(13) . . . . ?
O3 K1 O3A C50A -53.7(15) . . . . ?
O7A K1 O3A C50A 126.0(12) . . . . ?
Cl3 K1 O3A C50A -36.6(13) . . . . ?
C57 K1 O3A C50A 83.7(12) . . . . ?
O2A K1 O3A C51A 172.5(11) . . . . ?
O6 K1 O3A C51A -111.4(10) . . . . ?
O7 K1 O3A C51A -60.9(10) . . . . ?
O4 K1 O3A C51A 59.5(10) . . . . ?
O5 K1 O3A C51A 3.4(11) . . . . ?
O2 K1 O3A C51A 159.9(11) . . . . ?
O6A K1 O3A C51A -99.7(10) . . . . ?
O3 K1 O3A C51A 121.9(19) . . . . ?
O7A K1 O3A C51A -58.4(11) . . . . ?
Cl3 K1 O3A C51A 139.0(9) . . . . ?
C57 K1 O3A C51A -100.7(11) . . . . ?
C50A O3A C51A K1 175.6(19) . . . . ?
O2A K1 C51A O3A -6.8(10) . . . . ?
O6 K1 C51A O3A 77.3(11) . . . . ?
O7 K1 C51A O3A 111.9(11) . . . . ?
O4 K1 C51A O3A -116.4(11) . . . . ?
O5 K1 C51A O3A -176.7(11) . . . . ?
O2 K1 C51A O3A -18.1(10) . . . . ?
O6A K1 C51A O3A 91.6(11) . . . . ?
O3 K1 C51A O3A -21.1(9) . . . . ?
O7A K1 C51A O3A 118.2(11) . . . . ?
Cl3 K1 C51A O3A -73.0(13) . . . . ?
C57 K1 C51A O3A 80.3(11) . . . . ?
O3A K1 O6A C56A -138.1(12) . . . . ?
O2A K1 O6A C56A -71.6(13) . . . . ?
O6 K1 O6A C56A -79.8(15) . . . . ?
O7 K1 O6A C56A 179.0(13) . . . . ?
O4 K1 O6A C56A 89.7(13) . . . . ?
O5 K1 O6A C56A 111.2(12) . . . . ?
O2 K1 O6A C56A -67.2(13) . . . . ?
O3 K1 O6A C56A -129.0(12) . . . . ?
O7A K1 O6A C56A 167.7(13) . . . . ?
Cl3 K1 O6A C56A 14.1(12) . . . . ?
C57 K1 O6A C56A -135.9(15) . . . . ?
O3A K1 O6A C57A 15.9(10) . . . . ?
O2A K1 O6A C57A 82.4(9) . . . . ?
O6 K1 O6A C57A 74.2(13) . . . . ?
O7 K1 O6A C57A -27.0(9) . . . . ?
O4 K1 O6A C57A -116.3(9) . . . . ?
O5 K1 O6A C57A -94.8(9) . . . . ?
O2 K1 O6A C57A 86.8(9) . . . . ?
O3 K1 O6A C57A 25.0(10) . . . . ?
O7A K1 O6A C57A -38.3(8) . . . . ?
Cl3 K1 O6A C57A 168.2(9) . . . . ?
C57 K1 O6A C57A 18.1(8) . . . . ?
C56A O6A C57A C58A 174.0(17) . . . . ?
K1 O6A C57A C58A 18.6(18) . . . . ?
O6A C57A C58A O7A 42(2) . . . . ?
O6A C57A C58A K1 -14.2(14) . . . . ?
O3A K1 C58A C57A -149.1(10) . . . . ?
O2A K1 C58A C57A -87.2(10) . . . . ?
O6 K1 C58A C57A -10.2(8) . . . . ?
O7 K1 C58A C57A 145.4(17) . . . . ?
O4 K1 C58A C57A 146.1(8) . . . . ?
O5 K1 C58A C57A 104.0(10) . . . . ?
O2 K1 C58A C57A -91.7(10) . . . . ?
O6A K1 C58A C57A 8.6(8) . . . . ?
O3 K1 C58A C57A -144.6(10) . . . . ?
O7A K1 C58A C57A 115.8(15) . . . . ?
Cl3 K1 C58A C57A 5.9(11) . . . . ?
C57 K1 C58A C57A -28.6(9) . . . . ?
O3A K1 C58A O7A 95.1(8) . . . . ?
O2A K1 C58A O7A 157.0(8) . . . . ?
O6 K1 C58A O7A -126.0(11) . . . . ?
O7 K1 C58A O7A 29.7(6) . . . . ?
O4 K1 C58A O7A 30.3(11) . . . . ?
O5 K1 C58A O7A -11.8(8) . . . . ?
O2 K1 C58A O7A 152.5(7) . . . . ?
O6A K1 C58A O7A -107.1(10) . . . . ?
O3 K1 C58A O7A 99.6(8) . . . . ?
Cl3 K1 C58A O7A -109.9(7) . . . . ?
C57 K1 C58A O7A -144.3(16) . . . . ?
C57A C58A O7A C59A 156.5(15) . . . . ?
K1 C58A O7A C59A -132.3(14) . . . . ?
C57A C58A O7A K1 -71.2(14) . . . . ?
O3A K1 O7A C59A 44.2(10) . . . . ?
O2A K1 O7A C59A 98.8(10) . . . . ?
O6 K1 O7A C59A 165.2(10) . . . . ?
O7 K1 O7A C59A 56.1(14) . . . . ?
O4 K1 O7A C59A -32.2(10) . . . . ?
O5 K1 O7A C59A -67.4(9) . . . . ?
O2 K1 O7A C59A 90.9(10) . . . . ?
O6A K1 O7A C59A 178.9(10) . . . . ?
O3 K1 O7A C59A 44.3(10) . . . . ?
Cl3 K1 O7A C59A -147.5(9) . . . . ?
C57 K1 O7A C59A 143.6(11) . . . . ?
O3A K1 O7A C58A -81.3(8) . . . . ?
O2A K1 O7A C58A -26.7(9) . . . . ?
O6 K1 O7A C58A 39.7(8) . . . . ?
O7 K1 O7A C58A -69.4(14) . . . . ?
O4 K1 O7A C58A -157.8(8) . . . . ?
O5 K1 O7A C58A 167.0(8) . . . . ?
O2 K1 O7A C58A -34.7(9) . . . . ?
O6A K1 O7A C58A 53.4(8) . . . . ?
O3 K1 O7A C58A -81.3(8) . . . . ?
Cl3 K1 O7A C58A 87.0(8) . . . . ?
C57 K1 O7A C58A 18.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.109

# start Validation Reply Form
_vrf_PLAT201_xaucl2_0m           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......
RESPONSE: There are two disordered DME molecules bonded to K1
in the main residue that have been refined isotropically.
;

# end Validation Reply Form

# Attachment '- 4 TXA2 U(IV).cif'

data_terry1_0m
_database_code_depnum_ccdc_archive 'CCDC 865510'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C47 H62 Cl3 N2 S U), 2(C12 H30 Li O6), 2(C4 H10 O2)'
_chemical_formula_sum            'C126 H204 Cl6 Li2 N4 O16 S2 U2'
_chemical_formula_weight         2797.69

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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.268(3)
_cell_length_b                   17.302(3)
_cell_length_c                   24.551(4)
_cell_angle_alpha                102.232(5)
_cell_angle_beta                 91.523(4)
_cell_angle_gamma                101.233(4)
_cell_volume                     7014(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8886
_cell_measurement_theta_min      2.155
_cell_measurement_theta_max      19.788

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
Crystals of the compound in question were grown several
different times and the data in this report were of the best
quality of all the attempts at data collection.

A crystal of suitable quality was mounted on a MiTeGen head
and transferred to a cold stream on the diffractometer. Data were
collected using omega and phi scans to ensure complete coverage.
The crystal itself was not quite single and had other microcrystal-
line components attached to it. The data were corrected for
absorption using face-indexed absorption correction as well as
redundant data (SADABS 2.0 as part of the APEXII package, Bruker
AXS Ltd. 2009), and solved using direct methods.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72839
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             24567
_reflns_number_gt                13751
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

All non-hydrogen atoms were refined as anisotropic except for the
disordered t-butyl carbon atoms and the DME (C4H10O2) solvent molecules
(two of them) in the lattice. Hydrogen atoms were generated in ideal
positions and updated during refinements; these were treated as riding on
their constituent atoms. t-Butyl groups for both molecule 1 and molecule
2 exhibited rotational disorder: C17-C19 70.6%; C21-C23 64.8%; C117-C119
52.4%; C121-C123 60.1%. All six positions for each disordered t-butyl
group were assigned one free variable for all six of the thermal
parameters.

Two solvent DME molecules in the lattice were not modelled with disorder,
although they are somewhat diffuse.

There are two [Li(C4H10O2)] counterions in the lattice, one which refined
in a normal manner and one which could not be refined reasonably at all.
The second one was SQUEEZED from the lattice using the program SQUEEZE
(Sluis, P. v.d. & Spek, A. L. (1990) Acta Cryst. A46, 194-201) leaving
a large void in the structure (see the SQUEEZE comments appended to the
end of the cif). Elemental analysis confirms the presence of one Li(DME)3
counterion per U compound.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24567
_refine_ls_number_parameters     1164
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.377059(17) 0.75062(2) 0.089316(11) 0.04688(11) Uani 1 1 d . . .
Cl1 Cl 0.29239(16) 0.86183(16) 0.08974(11) 0.0812(7) Uani 1 1 d . . .
Cl2 Cl 0.41593(16) 0.79856(18) 0.19681(9) 0.0887(9) Uani 1 1 d . . .
Cl3 Cl 0.33214(13) 0.70360(15) -0.01774(8) 0.0647(6) Uani 1 1 d . . .
S1 S 0.45632(10) 0.62368(12) 0.06381(7) 0.0416(5) Uani 1 1 d . . .
N1 N 0.5115(3) 0.7948(4) 0.0754(2) 0.0432(16) Uani 1 1 d . A .
N2 N 0.3070(3) 0.6291(4) 0.1108(2) 0.0411(15) Uani 1 1 d . . .
C1 C 0.6754(4) 0.6773(5) 0.1386(3) 0.0436(19) Uani 1 1 d . A .
H1A H 0.7097 0.6530 0.1572 0.052 Uiso 1 1 calc R . .
C2 C 0.7023(4) 0.7536(5) 0.1292(3) 0.049(2) Uani 1 1 d . . .
C3 C 0.6497(4) 0.7943(5) 0.1076(3) 0.046(2) Uani 1 1 d . A .
H3A H 0.6686 0.8477 0.1032 0.055 Uiso 1 1 calc R . .
C4 C 0.5692(4) 0.7574(5) 0.0925(3) 0.046(2) Uani 1 1 d . . .
C5 C 0.3470(4) 0.5790(5) 0.1335(3) 0.045(2) Uani 1 1 d . . .
C6 C 0.3191(5) 0.5293(6) 0.1696(3) 0.058(2) Uani 1 1 d . B .
H6A H 0.2654 0.5243 0.1785 0.069 Uiso 1 1 calc R . .
C7 C 0.3659(4) 0.4868(5) 0.1931(3) 0.052(2) Uani 1 1 d . . .
C8 C 0.4446(4) 0.4957(5) 0.1821(3) 0.047(2) Uani 1 1 d . A .
H8A H 0.4779 0.4707 0.2011 0.056 Uiso 1 1 calc R . .
C9 C 0.5639(4) 0.5478(5) 0.1266(3) 0.0434(19) Uani 1 1 d . A .
C10 C 0.5975(4) 0.6352(5) 0.1207(3) 0.0412(19) Uani 1 1 d . . .
C11 C 0.5494(4) 0.6743(5) 0.0952(3) 0.0399(18) Uani 1 1 d . A .
C12 C 0.4246(4) 0.5765(5) 0.1191(3) 0.0407(19) Uani 1 1 d . A .
C13 C 0.4767(4) 0.5401(4) 0.1442(3) 0.0394(18) Uani 1 1 d . . .
C14 C 0.5631(4) 0.4889(5) 0.0708(3) 0.053(2) Uani 1 1 d . . .
H14A H 0.6172 0.4924 0.0590 0.079 Uiso 1 1 calc R A .
H14B H 0.5299 0.5026 0.0427 0.079 Uiso 1 1 calc R . .
H14C H 0.5416 0.4338 0.0748 0.079 Uiso 1 1 calc R . .
C15 C 0.6152(4) 0.5235(5) 0.1698(3) 0.059(2) Uani 1 1 d . . .
H15A H 0.6695 0.5275 0.1582 0.088 Uiso 1 1 calc R A .
H15B H 0.5934 0.4677 0.1723 0.088 Uiso 1 1 calc R . .
H15C H 0.6155 0.5597 0.2064 0.088 Uiso 1 1 calc R . .
C16 C 0.7898(5) 0.7949(5) 0.1430(3) 0.051(2) Uani 0.707(10) 1 d PD A 1
C17 C 0.8204(8) 0.8692(8) 0.1201(6) 0.086(3) Uiso 0.707(10) 1 d PD A 1
H17A H 0.7883 0.9097 0.1323 0.129 Uiso 0.707(10) 1 calc PR A 1
H17B H 0.8171 0.8541 0.0792 0.129 Uiso 0.707(10) 1 calc PR A 1
H17C H 0.8757 0.8917 0.1341 0.129 Uiso 0.707(10) 1 calc PR A 1
C18 C 0.8071(8) 0.8151(10) 0.2067(5) 0.086(3) Uiso 0.707(10) 1 d PD A 1
H18A H 0.7871 0.7671 0.2214 0.129 Uiso 0.707(10) 1 calc PR A 1
H18B H 0.7810 0.8588 0.2237 0.129 Uiso 0.707(10) 1 calc PR A 1
H18C H 0.8644 0.8321 0.2157 0.129 Uiso 0.707(10) 1 calc PR A 1
C19 C 0.8456(8) 0.7371(8) 0.1214(6) 0.086(3) Uiso 0.707(10) 1 d PD A 1
H19A H 0.8288 0.6863 0.1335 0.129 Uiso 0.707(10) 1 calc PR A 1
H19B H 0.8999 0.7622 0.1366 0.129 Uiso 0.707(10) 1 calc PR A 1
H19C H 0.8434 0.7261 0.0805 0.129 Uiso 0.707(10) 1 calc PR A 1
C16' C 0.7898(5) 0.7949(5) 0.1430(3) 0.051(2) Uani 0.293(10) 1 d PD A 2
C17' C 0.8177(17) 0.814(2) 0.0882(8) 0.086(3) Uiso 0.293(10) 1 d PD A 2
H17D H 0.7926 0.8568 0.0794 0.129 Uiso 0.293(10) 1 calc PR A 2
H17E H 0.8032 0.7657 0.0581 0.129 Uiso 0.293(10) 1 calc PR A 2
H17F H 0.8754 0.8330 0.0917 0.129 Uiso 0.293(10) 1 calc PR A 2
C18' C 0.8102(17) 0.8719(12) 0.1895(10) 0.086(3) Uiso 0.293(10) 1 d PD A 2
H18D H 0.7916 0.8598 0.2247 0.129 Uiso 0.293(10) 1 calc PR A 2
H18E H 0.7845 0.9133 0.1797 0.129 Uiso 0.293(10) 1 calc PR A 2
H18F H 0.8677 0.8917 0.1937 0.129 Uiso 0.293(10) 1 calc PR A 2
C19' C 0.8456(15) 0.7411(16) 0.1569(13) 0.086(3) Uiso 0.293(10) 1 d PD A 2
H19D H 0.8334 0.7269 0.1928 0.129 Uiso 0.293(10) 1 calc PR A 2
H19E H 0.9006 0.7705 0.1593 0.129 Uiso 0.293(10) 1 calc PR A 2
H19F H 0.8383 0.6917 0.1275 0.129 Uiso 0.293(10) 1 calc PR A 2
C20 C 0.3299(5) 0.4314(6) 0.2305(4) 0.073(3) Uani 0.652(14) 1 d PD B 1
C21 C 0.2414(8) 0.3963(11) 0.2168(7) 0.087(3) Uiso 0.652(14) 1 d PD B 1
H21A H 0.2332 0.3598 0.1798 0.131 Uiso 0.652(14) 1 calc PR B 1
H21B H 0.2132 0.4404 0.2170 0.131 Uiso 0.652(14) 1 calc PR B 1
H21C H 0.2210 0.3663 0.2449 0.131 Uiso 0.652(14) 1 calc PR B 1
C22 C 0.3296(12) 0.4858(9) 0.2922(5) 0.087(3) Uiso 0.652(14) 1 d PD B 1
H22A H 0.3841 0.5110 0.3068 0.131 Uiso 0.652(14) 1 calc PR B 1
H22B H 0.3050 0.4516 0.3168 0.131 Uiso 0.652(14) 1 calc PR B 1
H22C H 0.2994 0.5278 0.2907 0.131 Uiso 0.652(14) 1 calc PR B 1
C23 C 0.3776(9) 0.3660(10) 0.2354(7) 0.087(3) Uiso 0.652(14) 1 d PD B 1
H23A H 0.4335 0.3916 0.2453 0.131 Uiso 0.652(14) 1 calc PR B 1
H23B H 0.3727 0.3270 0.1995 0.131 Uiso 0.652(14) 1 calc PR B 1
H23C H 0.3570 0.3381 0.2644 0.131 Uiso 0.652(14) 1 calc PR B 1
C20' C 0.3299(5) 0.4314(6) 0.2305(4) 0.073(3) Uani 0.348(14) 1 d PD B 2
C21' C 0.2669(16) 0.3646(13) 0.1934(10) 0.087(3) Uiso 0.348(14) 1 d PD B 2
H21D H 0.2920 0.3348 0.1628 0.131 Uiso 0.348(14) 1 calc PR B 2
H21E H 0.2270 0.3890 0.1781 0.131 Uiso 0.348(14) 1 calc PR B 2
H21F H 0.2414 0.3274 0.2158 0.131 Uiso 0.348(14) 1 calc PR B 2
C22' C 0.2775(17) 0.4686(17) 0.2781(10) 0.087(3) Uiso 0.348(14) 1 d PD B 2
H22D H 0.2236 0.4359 0.2726 0.131 Uiso 0.348(14) 1 calc PR B 2
H22E H 0.2760 0.5242 0.2759 0.131 Uiso 0.348(14) 1 calc PR B 2
H22F H 0.3008 0.4683 0.3149 0.131 Uiso 0.348(14) 1 calc PR B 2
C23' C 0.3924(13) 0.3975(17) 0.2592(11) 0.087(3) Uiso 0.348(14) 1 d PD B 2
H23D H 0.4436 0.4352 0.2635 0.131 Uiso 0.348(14) 1 calc PR B 2
H23E H 0.3972 0.3451 0.2363 0.131 Uiso 0.348(14) 1 calc PR B 2
H23F H 0.3760 0.3906 0.2961 0.131 Uiso 0.348(14) 1 calc PR B 2
C29 C 0.6265(6) 0.7386(7) -0.0481(4) 0.092(3) Uani 1 1 d . A .
H29A H 0.6525 0.7440 -0.0111 0.138 Uiso 1 1 calc R . .
H29B H 0.6604 0.7726 -0.0689 0.138 Uiso 1 1 calc R . .
H29C H 0.6172 0.6821 -0.0684 0.138 Uiso 1 1 calc R . .
C31 C 0.5403(4) 0.8627(5) 0.0527(3) 0.047(2) Uani 1 1 d . . .
C32 C 0.5538(5) 0.9417(6) 0.0863(4) 0.060(2) Uani 1 1 d . A .
C33 C 0.5818(5) 1.0070(6) 0.0613(4) 0.068(3) Uani 1 1 d . . .
H33A H 0.5896 1.0606 0.0831 0.081 Uiso 1 1 calc R A .
C34 C 0.5985(5) 0.9947(7) 0.0052(5) 0.075(3) Uani 1 1 d . A .
H34A H 0.6182 1.0394 -0.0109 0.090 Uiso 1 1 calc R . .
C35 C 0.5865(5) 0.9181(6) -0.0263(4) 0.064(3) Uani 1 1 d . . .
H35A H 0.5983 0.9099 -0.0645 0.077 Uiso 1 1 calc R A .
C36 C 0.5571(4) 0.8511(5) -0.0042(3) 0.050(2) Uani 1 1 d . A .
C37 C 0.5461(5) 0.7659(6) -0.0413(3) 0.065(3) Uani 1 1 d . . .
H37A H 0.5121 0.7282 -0.0217 0.078 Uiso 1 1 calc R A .
C38 C 0.5036(6) 0.7572(6) -0.0994(4) 0.081(3) Uani 1 1 d . A .
H38A H 0.4523 0.7730 -0.0946 0.121 Uiso 1 1 calc R . .
H38B H 0.4955 0.7008 -0.1201 0.121 Uiso 1 1 calc R . .
H38C H 0.5363 0.7921 -0.1203 0.121 Uiso 1 1 calc R . .
C40 C 0.5448(6) 0.9597(6) 0.1480(4) 0.075(3) Uani 1 1 d . . .
H40A H 0.5273 0.9069 0.1589 0.090 Uiso 1 1 calc R A .
C41 C 0.6257(7) 1.0041(6) 0.1834(4) 0.097(4) Uani 1 1 d . A .
H41A H 0.6169 1.0133 0.2234 0.145 Uiso 1 1 calc R . .
H41B H 0.6448 1.0561 0.1734 0.145 Uiso 1 1 calc R . .
H41C H 0.6652 0.9704 0.1753 0.145 Uiso 1 1 calc R . .
C42 C 0.4828(7) 1.0087(7) 0.1638(4) 0.100(4) Uani 1 1 d . A .
H42A H 0.4329 0.9816 0.1420 0.150 Uiso 1 1 calc R . .
H42B H 0.4999 1.0624 0.1560 0.150 Uiso 1 1 calc R . .
H42C H 0.4750 1.0141 0.2037 0.150 Uiso 1 1 calc R . .
C51 C 0.2212(4) 0.6060(5) 0.1048(3) 0.0412(19) Uani 1 1 d . . .
C52 C 0.1855(4) 0.5500(5) 0.0570(3) 0.051(2) Uani 1 1 d . . .
C53 C 0.1033(5) 0.5279(6) 0.0511(3) 0.068(3) Uani 1 1 d . . .
H53A H 0.0782 0.4874 0.0198 0.082 Uiso 1 1 calc R . .
C54 C 0.0581(5) 0.5639(7) 0.0899(4) 0.081(3) Uani 1 1 d . . .
H54A H 0.0021 0.5507 0.0842 0.097 Uiso 1 1 calc R . .
C55 C 0.0934(5) 0.6188(7) 0.1369(4) 0.071(3) Uani 1 1 d . . .
H55A H 0.0613 0.6426 0.1636 0.085 Uiso 1 1 calc R . .
C56 C 0.1753(5) 0.6401(6) 0.1460(3) 0.060(2) Uani 1 1 d . . .
C57 C 0.2340(4) 0.5067(6) 0.0122(3) 0.057(2) Uani 1 1 d . . .
H57A H 0.2883 0.5412 0.0156 0.069 Uiso 1 1 calc R . .
C58 C 0.2430(5) 0.4236(6) 0.0219(4) 0.075(3) Uani 1 1 d . . .
H58A H 0.2738 0.3985 -0.0071 0.113 Uiso 1 1 calc R . .
H58B H 0.1905 0.3889 0.0203 0.113 Uiso 1 1 calc R . .
H58C H 0.2703 0.4306 0.0587 0.113 Uiso 1 1 calc R . .
C59 C 0.2001(5) 0.4969(6) -0.0470(3) 0.070(3) Uani 1 1 d . . .
H59A H 0.2328 0.4692 -0.0733 0.105 Uiso 1 1 calc R . .
H59B H 0.1995 0.5502 -0.0544 0.105 Uiso 1 1 calc R . .
H59C H 0.1459 0.4648 -0.0514 0.105 Uiso 1 1 calc R . .
C60 C 0.2102(6) 0.6922(7) 0.2017(4) 0.084(3) Uani 1 1 d . . .
H60A H 0.2690 0.6977 0.2022 0.101 Uiso 1 1 calc R . .
C61 C 0.1928(8) 0.7760(8) 0.2109(5) 0.128(5) Uani 1 1 d . . .
H61A H 0.2132 0.8015 0.1807 0.193 Uiso 1 1 calc R . .
H61B H 0.2185 0.8084 0.2468 0.193 Uiso 1 1 calc R . .
H61C H 0.1355 0.7724 0.2111 0.193 Uiso 1 1 calc R . .
C62 C 0.1808(6) 0.6540(7) 0.2521(4) 0.087(3) Uani 1 1 d . . .
H62A H 0.2065 0.6890 0.2872 0.131 Uiso 1 1 calc R . .
H62B H 0.1943 0.6006 0.2477 0.131 Uiso 1 1 calc R . .
H62C H 0.1233 0.6484 0.2528 0.131 Uiso 1 1 calc R . .
U2 U 0.787472(18) 0.25275(2) 0.403810(12) 0.05288(12) Uani 1 1 d . . .
S2 S 0.91535(11) 0.38068(12) 0.43343(7) 0.0408(5) Uani 1 1 d . . .
Cl4 Cl 0.65714(17) 0.14257(19) 0.39367(14) 0.1111(11) Uani 1 1 d . . .
Cl5 Cl 0.76184(13) 0.29641(16) 0.50989(9) 0.0699(7) Uani 1 1 d . . .
Cl6 Cl 0.81642(16) 0.21165(16) 0.29830(9) 0.0808(7) Uani 1 1 d . . .
N3 N 0.9066(4) 0.2132(4) 0.4256(2) 0.0478(16) Uani 1 1 d . C .
N4 N 0.7630(3) 0.3732(4) 0.3825(2) 0.0441(16) Uani 1 1 d . . .
C101 C 1.1123(4) 0.3309(5) 0.3642(3) 0.045(2) Uani 1 1 d . C .
H10A H 1.1555 0.3560 0.3465 0.054 Uiso 1 1 calc R . .
C102 C 1.1107(5) 0.2531(5) 0.3745(3) 0.052(2) Uani 1 1 d . . .
C103 C 1.0436(5) 0.2124(5) 0.3948(3) 0.0453(19) Uani 1 1 d . C .
H10B H 1.0411 0.1587 0.3990 0.054 Uiso 1 1 calc R . .
C104 C 0.9797(5) 0.2504(5) 0.4090(3) 0.048(2) Uani 1 1 d . . .
C105 C 0.8225(4) 0.4257(5) 0.3620(3) 0.0393(18) Uani 1 1 d . . .
C106 C 0.8101(4) 0.4747(5) 0.3252(3) 0.044(2) Uani 1 1 d . D .
H10C H 0.7577 0.4785 0.3152 0.053 Uiso 1 1 calc R . .
C107 C 0.8747(4) 0.5184(5) 0.3029(3) 0.0437(19) Uani 1 1 d . . .
C108 C 0.9513(4) 0.5091(5) 0.3152(3) 0.0417(19) Uani 1 1 d . C .
H10D H 0.9938 0.5331 0.2964 0.050 Uiso 1 1 calc R . .
C109 C 1.0507(4) 0.4592(4) 0.3743(3) 0.0365(18) Uani 1 1 d . C .
C110 C 1.0512(4) 0.3706(4) 0.3798(3) 0.0358(17) Uani 1 1 d . . .
C111 C 0.9888(4) 0.3299(5) 0.4045(3) 0.0383(18) Uani 1 1 d . C .
C112 C 0.9011(4) 0.4287(4) 0.3779(3) 0.0376(18) Uani 1 1 d . C .
C113 C 0.9668(4) 0.4657(4) 0.3541(3) 0.0337(17) Uani 1 1 d . . .
C114 C 1.0734(4) 0.5173(5) 0.4322(3) 0.048(2) Uani 1 1 d . . .
H11A H 1.0733 0.5728 0.4290 0.072 Uiso 1 1 calc R C .
H11B H 1.1264 0.5140 0.4457 0.072 Uiso 1 1 calc R . .
H11C H 1.0350 0.5019 0.4587 0.072 Uiso 1 1 calc R . .
C115 C 1.1130(4) 0.4878(5) 0.3356(3) 0.051(2) Uani 1 1 d . . .
H11D H 1.1111 0.5432 0.3331 0.076 Uiso 1 1 calc R C .
H11E H 1.1020 0.4521 0.2984 0.076 Uiso 1 1 calc R . .
H11F H 1.1657 0.4864 0.3507 0.076 Uiso 1 1 calc R . .
C116 C 1.1807(5) 0.2131(5) 0.3632(3) 0.057(2) Uani 0.521(7) 1 d PD C 1
C117 C 1.1941(11) 0.1975(11) 0.2985(5) 0.086(3) Uiso 0.521(7) 1 d PD C 1
H11G H 1.1483 0.1589 0.2776 0.129 Uiso 0.521(7) 1 calc PR C 1
H11H H 1.2419 0.1753 0.2917 0.129 Uiso 0.521(7) 1 calc PR C 1
H11I H 1.2002 0.2485 0.2862 0.129 Uiso 0.521(7) 1 calc PR C 1
C118 C 1.1798(11) 0.1333(9) 0.3794(8) 0.086(3) Uiso 0.521(7) 1 d PD C 1
H11J H 1.1770 0.1405 0.4199 0.129 Uiso 0.521(7) 1 calc PR C 1
H11K H 1.2282 0.1144 0.3683 0.129 Uiso 0.521(7) 1 calc PR C 1
H11L H 1.1336 0.0934 0.3604 0.129 Uiso 0.521(7) 1 calc PR C 1
C119 C 1.2578(9) 0.2765(10) 0.3898(7) 0.086(3) Uiso 0.521(7) 1 d PD C 1
H11M H 1.2557 0.2905 0.4305 0.129 Uiso 0.521(7) 1 calc PR C 1
H11N H 1.2613 0.3252 0.3749 0.129 Uiso 0.521(7) 1 calc PR C 1
H11O H 1.3043 0.2530 0.3805 0.129 Uiso 0.521(7) 1 calc PR C 1
C16A C 1.1807(5) 0.2131(5) 0.3632(3) 0.057(2) Uani 0.479(7) 1 d PD C 2
C17A C 1.1552(11) 0.1275(9) 0.3212(7) 0.086(3) Uiso 0.479(7) 1 d PD C 2
H17G H 1.0973 0.1116 0.3170 0.129 Uiso 0.479(7) 1 calc PR C 2
H17H H 1.1770 0.0872 0.3360 0.129 Uiso 0.479(7) 1 calc PR C 2
H17I H 1.1756 0.1309 0.2847 0.129 Uiso 0.479(7) 1 calc PR C 2
C18A C 1.2094(11) 0.1930(13) 0.4165(6) 0.086(3) Uiso 0.479(7) 1 d PD C 2
H18G H 1.1722 0.1467 0.4242 0.129 Uiso 0.479(7) 1 calc PR C 2
H18H H 1.2129 0.2397 0.4477 0.129 Uiso 0.479(7) 1 calc PR C 2
H18I H 1.2618 0.1795 0.4120 0.129 Uiso 0.479(7) 1 calc PR C 2
C19A C 1.2512(10) 0.2579(11) 0.3353(8) 0.086(3) Uiso 0.479(7) 1 d PD C 2
H19G H 1.2413 0.2423 0.2945 0.129 Uiso 0.479(7) 1 calc PR C 2
H19H H 1.3004 0.2429 0.3460 0.129 Uiso 0.479(7) 1 calc PR C 2
H19I H 1.2561 0.3164 0.3477 0.129 Uiso 0.479(7) 1 calc PR C 2
C120 C 0.8589(5) 0.5721(5) 0.2628(3) 0.053(2) Uani 0.60(3) 1 d PD D 1
C121 C 0.9377(7) 0.6258(11) 0.2501(8) 0.065(2) Uiso 0.60(3) 1 d PD D 1
H12A H 0.9620 0.6634 0.2847 0.098 Uiso 0.60(3) 1 calc PR D 1
H12B H 0.9260 0.6563 0.2227 0.098 Uiso 0.60(3) 1 calc PR D 1
H12C H 0.9743 0.5911 0.2351 0.098 Uiso 0.60(3) 1 calc PR D 1
C122 C 0.8016(10) 0.6244(11) 0.2865(6) 0.065(2) Uiso 0.60(3) 1 d PD D 1
H12D H 0.8243 0.6595 0.3223 0.098 Uiso 0.60(3) 1 calc PR D 1
H12E H 0.7517 0.5898 0.2921 0.098 Uiso 0.60(3) 1 calc PR D 1
H12F H 0.7917 0.6576 0.2603 0.098 Uiso 0.60(3) 1 calc PR D 1
C123 C 0.8206(12) 0.5160(8) 0.2062(5) 0.065(2) Uiso 0.60(3) 1 d PD D 1
H12G H 0.8582 0.4842 0.1890 0.098 Uiso 0.60(3) 1 calc PR D 1
H12H H 0.8068 0.5491 0.1811 0.098 Uiso 0.60(3) 1 calc PR D 1
H12I H 0.7726 0.4796 0.2130 0.098 Uiso 0.60(3) 1 calc PR D 1
C20A C 0.8589(5) 0.5721(5) 0.2628(3) 0.053(2) Uani 0.40(3) 1 d PD D 2
C21A C 0.9269(12) 0.6494(11) 0.2726(12) 0.065(2) Uiso 0.40(3) 1 d PD D 2
H21G H 0.9782 0.6338 0.2755 0.098 Uiso 0.40(3) 1 calc PR D 2
H21H H 0.9199 0.6868 0.3073 0.098 Uiso 0.40(3) 1 calc PR D 2
H21I H 0.9250 0.6759 0.2412 0.098 Uiso 0.40(3) 1 calc PR D 2
C22A C 0.7801(10) 0.5962(17) 0.2740(10) 0.065(2) Uiso 0.40(3) 1 d PD D 2
H22G H 0.7384 0.5476 0.2699 0.098 Uiso 0.40(3) 1 calc PR D 2
H22H H 0.7681 0.6278 0.2473 0.098 Uiso 0.40(3) 1 calc PR D 2
H22I H 0.7828 0.6289 0.3121 0.098 Uiso 0.40(3) 1 calc PR D 2
C23A C 0.8551(18) 0.5267(13) 0.2005(5) 0.065(2) Uiso 0.40(3) 1 d PD D 2
H23G H 0.8146 0.4768 0.1942 0.098 Uiso 0.40(3) 1 calc PR D 2
H23H H 0.9067 0.5135 0.1917 0.098 Uiso 0.40(3) 1 calc PR D 2
H23I H 0.8416 0.5613 0.1764 0.098 Uiso 0.40(3) 1 calc PR D 2
C131 C 0.9069(5) 0.1451(5) 0.4509(3) 0.054(2) Uani 1 1 d . . .
C132 C 0.8902(6) 0.0656(6) 0.4181(4) 0.068(3) Uani 1 1 d . C .
C133 C 0.8904(6) 0.0026(6) 0.4446(5) 0.086(3) Uani 1 1 d . . .
H13A H 0.8786 -0.0515 0.4233 0.104 Uiso 1 1 calc R C .
C134 C 0.9079(6) 0.0174(7) 0.5030(5) 0.082(3) Uani 1 1 d . C .
H13B H 0.9057 -0.0263 0.5211 0.098 Uiso 1 1 calc R . .
C135 C 0.9276(5) 0.0940(6) 0.5326(4) 0.067(3) Uani 1 1 d . . .
H13C H 0.9419 0.1029 0.5714 0.081 Uiso 1 1 calc R C .
C136 C 0.9283(5) 0.1615(6) 0.5097(3) 0.054(2) Uani 1 1 d . C .
C137 C 0.9551(5) 0.2450(5) 0.5441(3) 0.059(2) Uani 1 1 d . . .
H13D H 0.9383 0.2827 0.5226 0.071 Uiso 1 1 calc R C .
C138 C 0.9186(6) 0.2591(6) 0.6001(3) 0.078(3) Uani 1 1 d . C .
H13E H 0.8608 0.2450 0.5941 0.117 Uiso 1 1 calc R . .
H13F H 0.9351 0.3161 0.6191 0.117 Uiso 1 1 calc R . .
H13G H 0.9364 0.2252 0.6232 0.117 Uiso 1 1 calc R . .
C139 C 1.0459(6) 0.2674(7) 0.5531(4) 0.092(3) Uani 1 1 d . C .
H13H H 1.0690 0.2573 0.5169 0.138 Uiso 1 1 calc R . .
H13I H 1.0641 0.2344 0.5767 0.138 Uiso 1 1 calc R . .
H13J H 1.0624 0.3247 0.5714 0.138 Uiso 1 1 calc R . .
C140 C 0.8777(7) 0.0461(6) 0.3545(4) 0.087(3) Uani 1 1 d . . .
H14D H 0.8876 0.0987 0.3425 0.104 Uiso 1 1 calc R C .
C141 C 0.7965(7) 0.0041(7) 0.3336(5) 0.105(4) Uani 1 1 d . C .
H14E H 0.7590 0.0362 0.3508 0.157 Uiso 1 1 calc R . .
H14F H 0.7853 -0.0490 0.3432 0.157 Uiso 1 1 calc R . .
H14G H 0.7910 -0.0029 0.2929 0.157 Uiso 1 1 calc R . .
C142 C 0.9365(8) -0.0040(7) 0.3250(4) 0.111(4) Uani 1 1 d . C .
H14H H 0.9262 -0.0139 0.2844 0.166 Uiso 1 1 calc R . .
H14I H 0.9294 -0.0557 0.3365 0.166 Uiso 1 1 calc R . .
H14J H 0.9909 0.0261 0.3356 0.166 Uiso 1 1 calc R . .
C151 C 0.6847(4) 0.3894(5) 0.3857(3) 0.048(2) Uani 1 1 d . . .
C152 C 0.6665(4) 0.4394(6) 0.4334(3) 0.058(2) Uani 1 1 d . . .
C153 C 0.5872(6) 0.4472(8) 0.4383(4) 0.091(4) Uani 1 1 d . . .
H15D H 0.5731 0.4792 0.4715 0.110 Uiso 1 1 calc R . .
C154 C 0.5294(5) 0.4094(7) 0.3960(4) 0.084(3) Uani 1 1 d . . .
H15E H 0.4762 0.4154 0.4001 0.101 Uiso 1 1 calc R . .
C155 C 0.5492(6) 0.3635(7) 0.3482(4) 0.079(3) Uani 1 1 d . . .
H15F H 0.5092 0.3375 0.3192 0.095 Uiso 1 1 calc R . .
C156 C 0.6260(5) 0.3540(5) 0.3411(3) 0.056(2) Uani 1 1 d . . .
C157 C 0.7290(5) 0.4871(6) 0.4803(3) 0.066(3) Uani 1 1 d . . .
H15G H 0.7720 0.4557 0.4801 0.079 Uiso 1 1 calc R . .
C158 C 0.7660(6) 0.5681(7) 0.4693(4) 0.093(3) Uani 1 1 d . . .
H15H H 0.7844 0.5609 0.4315 0.139 Uiso 1 1 calc R . .
H15I H 0.8111 0.5937 0.4966 0.139 Uiso 1 1 calc R . .
H15J H 0.7268 0.6026 0.4728 0.139 Uiso 1 1 calc R . .
C159 C 0.6984(6) 0.4979(6) 0.5384(4) 0.082(3) Uani 1 1 d . . .
H15K H 0.7413 0.5290 0.5660 0.123 Uiso 1 1 calc R . .
H15L H 0.6793 0.4449 0.5468 0.123 Uiso 1 1 calc R . .
H15M H 0.6549 0.5270 0.5398 0.123 Uiso 1 1 calc R . .
C160 C 0.6471(6) 0.3089(6) 0.2841(4) 0.075(3) Uani 1 1 d . . .
H16A H 0.7051 0.3095 0.2855 0.090 Uiso 1 1 calc R . .
C161 C 0.6005(8) 0.2200(7) 0.2690(5) 0.118(4) Uani 1 1 d . . .
H16B H 0.6141 0.1916 0.2973 0.176 Uiso 1 1 calc R . .
H16C H 0.6144 0.1932 0.2324 0.176 Uiso 1 1 calc R . .
H16D H 0.5436 0.2191 0.2678 0.176 Uiso 1 1 calc R . .
C162 C 0.6263(5) 0.3526(6) 0.2386(3) 0.073(3) Uani 1 1 d . . .
H16E H 0.6558 0.4087 0.2478 0.109 Uiso 1 1 calc R . .
H16F H 0.5694 0.3519 0.2370 0.109 Uiso 1 1 calc R . .
H16G H 0.6406 0.3251 0.2023 0.109 Uiso 1 1 calc R . .
Li1 Li 0.9403(8) 0.2086(9) 0.1065(6) 0.062(4) Uani 1 1 d . . .
O1K O 0.9491(5) 0.2613(5) 0.0360(3) 0.112(3) Uani 1 1 d U . .
O2K O 1.0499(5) 0.1763(6) 0.0719(3) 0.119(3) Uani 1 1 d U . .
O3K O 1.0065(6) 0.3133(6) 0.1631(4) 0.141(3) Uani 1 1 d U . .
O4K O 0.9497(5) 0.1686(5) 0.1797(3) 0.101(2) Uani 1 1 d U . .
O5K O 0.8749(6) 0.0948(6) 0.0653(4) 0.125(3) Uani 1 1 d U . .
O6K O 0.8290(5) 0.2320(6) 0.1148(3) 0.111(3) Uani 1 1 d U . .
C1K C 0.8963(9) 0.2880(9) 0.0075(6) 0.150(5) Uani 1 1 d U . .
H1KA H 0.9215 0.3088 -0.0232 0.226 Uiso 1 1 calc R . .
H1KB H 0.8771 0.3312 0.0326 0.226 Uiso 1 1 calc R . .
H1KC H 0.8517 0.2433 -0.0077 0.226 Uiso 1 1 calc R . .
C2K C 1.0193(10) 0.2521(10) 0.0057(6) 0.156(6) Uani 1 1 d U . .
H2KA H 1.0436 0.3040 -0.0036 0.187 Uiso 1 1 calc R . .
H2KB H 1.0042 0.2111 -0.0297 0.187 Uiso 1 1 calc R . .
C3K C 1.0807(9) 0.2252(10) 0.0421(7) 0.146(5) Uani 1 1 d U . .
H3KA H 1.1167 0.1992 0.0171 0.175 Uiso 1 1 calc R . .
H3KB H 1.1130 0.2740 0.0672 0.175 Uiso 1 1 calc R . .
C4S C 1.1046(9) 0.1534(9) 0.1016(6) 0.150(5) Uani 1 1 d U . .
H4KA H 1.1481 0.1424 0.0783 0.225 Uiso 1 1 calc R . .
H4KB H 1.0804 0.1044 0.1139 0.225 Uiso 1 1 calc R . .
H4KC H 1.1252 0.1967 0.1344 0.225 Uiso 1 1 calc R . .
C5K C 1.0249(8) 0.3918(8) 0.1566(6) 0.131(5) Uani 1 1 d U . .
H5KA H 1.0553 0.4264 0.1903 0.197 Uiso 1 1 calc R . .
H5KB H 0.9760 0.4107 0.1508 0.197 Uiso 1 1 calc R . .
H5KC H 1.0565 0.3944 0.1242 0.197 Uiso 1 1 calc R . .
C6K C 1.0010(8) 0.2996(9) 0.2221(5) 0.126(4) Uani 1 1 d U . .
H6KA H 1.0488 0.3316 0.2456 0.151 Uiso 1 1 calc R . .
H6KB H 0.9543 0.3182 0.2384 0.151 Uiso 1 1 calc R . .
C7K C 0.9944(9) 0.2142(9) 0.2221(6) 0.132(5) Uani 1 1 d U . .
H7KA H 1.0477 0.2011 0.2210 0.159 Uiso 1 1 calc R . .
H7KB H 0.9718 0.2033 0.2571 0.159 Uiso 1 1 calc R . .
C8K C 0.9256(9) 0.0964(9) 0.1894(6) 0.142(5) Uani 1 1 d U . .
H8KA H 0.9381 0.0979 0.2288 0.212 Uiso 1 1 calc R . .
H8KB H 0.9524 0.0580 0.1659 0.212 Uiso 1 1 calc R . .
H8KC H 0.8683 0.0793 0.1808 0.212 Uiso 1 1 calc R . .
C9K C 0.8982(12) 0.0390(12) 0.0253(8) 0.222(9) Uani 1 1 d U . .
H9KA H 0.8538 -0.0068 0.0124 0.333 Uiso 1 1 calc R . .
H9KB H 0.9421 0.0202 0.0408 0.333 Uiso 1 1 calc R . .
H9KC H 0.9154 0.0631 -0.0061 0.333 Uiso 1 1 calc R . .
C10K C 0.7983(11) 0.1006(11) 0.0497(8) 0.183(7) Uani 1 1 d U . .
H10E H 0.7626 0.0467 0.0420 0.220 Uiso 1 1 calc R . .
H10F H 0.7981 0.1226 0.0156 0.220 Uiso 1 1 calc R . .
C11K C 0.7695(11) 0.1615(12) 0.1022(8) 0.193(8) Uani 1 1 d U . .
H11P H 0.7184 0.1743 0.0917 0.232 Uiso 1 1 calc R . .
H11Q H 0.7628 0.1363 0.1348 0.232 Uiso 1 1 calc R . .
C12K C 0.8047(10) 0.2858(11) 0.1539(7) 0.178(7) Uani 1 1 d U . .
H12J H 0.7475 0.2809 0.1476 0.267 Uiso 1 1 calc R . .
H12K H 0.8321 0.3403 0.1522 0.267 Uiso 1 1 calc R . .
H12L H 0.8164 0.2757 0.1907 0.267 Uiso 1 1 calc R . .
C25S C 0.2819(13) 0.9022(13) 0.4521(9) 0.261(11) Uiso 1 1 d D . .
H25A H 0.3015 0.9215 0.4914 0.391 Uiso 1 1 calc R . .
H25B H 0.2845 0.8451 0.4398 0.391 Uiso 1 1 calc R . .
H25C H 0.2270 0.9082 0.4478 0.391 Uiso 1 1 calc R . .
O13S O 0.3300(7) 0.9486(8) 0.4187(5) 0.199(5) Uiso 1 1 d D . .
C26S C 0.2814(10) 0.9557(11) 0.3720(7) 0.211(8) Uiso 1 1 d D . .
H26A H 0.2427 0.9899 0.3846 0.253 Uiso 1 1 calc R . .
H26B H 0.2525 0.9019 0.3511 0.253 Uiso 1 1 calc R . .
C27S C 0.3398(10) 0.9942(9) 0.3375(6) 0.180(7) Uiso 1 1 d D . .
H27A H 0.3138 0.9903 0.3004 0.216 Uiso 1 1 calc R . .
H27B H 0.3832 0.9641 0.3320 0.216 Uiso 1 1 calc R . .
O14S O 0.3735(7) 1.0795(7) 0.3627(4) 0.178(4) Uiso 1 1 d D . .
C28S C 0.4322(9) 1.1280(9) 0.3371(6) 0.162(6) Uiso 1 1 d D . .
H28A H 0.4505 1.1810 0.3624 0.243 Uiso 1 1 calc R . .
H28B H 0.4092 1.1351 0.3020 0.243 Uiso 1 1 calc R . .
H28C H 0.4770 1.1012 0.3295 0.243 Uiso 1 1 calc R . .
C29S C 0.060(2) 0.8752(18) 0.1310(14) 0.50(3) Uiso 1 1 d D . .
H29D H 0.0303 0.8628 0.0947 0.757 Uiso 1 1 calc R . .
H29E H 0.0333 0.8412 0.1548 0.757 Uiso 1 1 calc R . .
H29F H 0.1136 0.8647 0.1256 0.757 Uiso 1 1 calc R . .
O15S O 0.0657(10) 0.9588(13) 0.1572(9) 0.314(9) Uiso 1 1 d D . .
C30S C 0.1166(14) 0.9784(14) 0.2079(9) 0.358(17) Uiso 1 1 d D . .
H30A H 0.1101 0.9324 0.2266 0.429 Uiso 1 1 calc R . .
H30B H 0.1057 1.0263 0.2342 0.429 Uiso 1 1 calc R . .
C31S C 0.1970(10) 0.9955(10) 0.1875(9) 0.226(9) Uiso 1 1 d D . .
H31A H 0.2361 0.9908 0.2162 0.271 Uiso 1 1 calc R . .
H31B H 0.1999 0.9543 0.1533 0.271 Uiso 1 1 calc R . .
O16S O 0.2182(8) 1.0762(9) 0.1752(6) 0.228(6) Uiso 1 1 d D . .
C32S C 0.2980(11) 1.1212(12) 0.1810(9) 0.272(11) Uiso 1 1 d D . .
H32A H 0.2980 1.1767 0.1778 0.408 Uiso 1 1 calc R . .
H32B H 0.3281 1.0959 0.1516 0.408 Uiso 1 1 calc R . .
H32C H 0.3223 1.1219 0.2177 0.408 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.03591(19) 0.0610(2) 0.04711(18) 0.01914(15) -0.00008(13) 0.01071(15)
Cl1 0.0781(18) 0.0850(19) 0.0967(17) 0.0312(15) 0.0130(14) 0.0427(15)
Cl2 0.0824(19) 0.113(2) 0.0515(13) 0.0169(13) -0.0014(12) -0.0243(16)
Cl3 0.0559(14) 0.0919(18) 0.0504(11) 0.0232(12) -0.0057(10) 0.0183(13)
S1 0.0250(10) 0.0565(14) 0.0457(10) 0.0226(9) -0.0006(8) 0.0021(9)
N1 0.030(3) 0.058(4) 0.044(3) 0.023(3) -0.005(3) 0.004(3)
N2 0.027(3) 0.057(4) 0.042(3) 0.017(3) -0.001(3) 0.009(3)
C1 0.026(4) 0.058(6) 0.046(4) 0.019(4) 0.001(3) -0.001(4)
C2 0.039(5) 0.064(6) 0.038(4) 0.006(4) 0.004(3) 0.000(4)
C3 0.037(5) 0.050(5) 0.052(4) 0.024(4) -0.007(4) 0.005(4)
C4 0.044(5) 0.056(6) 0.035(4) 0.014(4) -0.002(3) 0.002(4)
C5 0.034(5) 0.065(6) 0.041(4) 0.019(4) 0.008(3) 0.010(4)
C6 0.028(4) 0.096(7) 0.060(5) 0.035(5) 0.013(4) 0.019(5)
C7 0.032(5) 0.075(6) 0.059(5) 0.038(5) 0.006(4) 0.009(4)
C8 0.035(5) 0.055(5) 0.060(5) 0.034(4) 0.007(4) 0.011(4)
C9 0.019(4) 0.063(6) 0.055(5) 0.029(4) -0.003(3) 0.007(4)
C10 0.030(4) 0.059(6) 0.040(4) 0.024(4) 0.010(3) 0.009(4)
C11 0.026(4) 0.047(5) 0.048(4) 0.020(4) 0.002(3) -0.001(4)
C12 0.029(4) 0.054(5) 0.041(4) 0.020(4) -0.002(3) 0.005(4)
C13 0.030(4) 0.049(5) 0.042(4) 0.019(4) 0.001(3) 0.003(4)
C14 0.031(4) 0.068(6) 0.065(5) 0.025(5) 0.012(4) 0.011(4)
C15 0.026(4) 0.081(7) 0.085(6) 0.059(5) 0.001(4) 0.003(4)
C16 0.042(5) 0.054(6) 0.058(5) 0.020(4) 0.000(4) 0.006(4)
C16' 0.042(5) 0.054(6) 0.058(5) 0.020(4) 0.000(4) 0.006(4)
C20 0.036(5) 0.099(8) 0.108(7) 0.074(6) 0.005(5) 0.015(5)
C20' 0.036(5) 0.099(8) 0.108(7) 0.074(6) 0.005(5) 0.015(5)
C29 0.077(8) 0.139(11) 0.075(6) 0.037(7) 0.023(6) 0.043(7)
C31 0.033(4) 0.064(6) 0.045(4) 0.018(4) -0.004(3) 0.011(4)
C32 0.042(5) 0.075(7) 0.065(6) 0.033(5) -0.007(4) 0.000(5)
C33 0.059(6) 0.063(7) 0.083(7) 0.037(5) -0.014(5) -0.001(5)
C34 0.064(7) 0.075(8) 0.103(8) 0.055(7) -0.001(6) 0.016(6)
C35 0.057(6) 0.073(7) 0.073(6) 0.041(6) 0.010(5) 0.014(5)
C36 0.023(4) 0.057(6) 0.075(6) 0.029(5) -0.001(4) 0.006(4)
C37 0.069(6) 0.087(8) 0.051(5) 0.037(5) 0.008(4) 0.017(5)
C38 0.069(7) 0.094(8) 0.074(6) 0.020(6) -0.010(5) 0.004(6)
C40 0.092(8) 0.048(6) 0.084(7) 0.016(5) 0.010(6) 0.009(6)
C41 0.119(10) 0.084(8) 0.081(7) 0.011(6) -0.016(7) 0.017(7)
C42 0.099(9) 0.100(9) 0.078(7) -0.003(6) 0.003(6) -0.008(8)
C51 0.027(4) 0.064(6) 0.040(4) 0.024(4) 0.003(3) 0.014(4)
C52 0.034(5) 0.077(6) 0.053(5) 0.035(5) 0.006(4) 0.014(4)
C53 0.032(5) 0.124(9) 0.046(5) 0.027(5) -0.004(4) 0.004(5)
C54 0.035(5) 0.166(11) 0.061(6) 0.051(7) 0.008(5) 0.035(6)
C55 0.032(5) 0.128(9) 0.068(6) 0.045(6) 0.018(4) 0.027(5)
C56 0.042(5) 0.088(7) 0.058(5) 0.025(5) 0.014(4) 0.022(5)
C57 0.026(4) 0.089(7) 0.052(5) 0.017(5) -0.008(4) 0.001(4)
C58 0.054(6) 0.079(8) 0.086(7) 0.012(6) -0.002(5) 0.006(5)
C59 0.047(5) 0.105(8) 0.051(5) 0.013(5) 0.006(4) 0.004(5)
C60 0.060(7) 0.107(9) 0.082(7) 0.007(7) 0.020(5) 0.024(6)
C61 0.148(13) 0.121(12) 0.136(11) 0.046(9) 0.058(10) 0.047(10)
C62 0.059(6) 0.141(10) 0.061(6) 0.037(6) 0.000(5) 0.004(6)
U2 0.0383(2) 0.0594(2) 0.0605(2) 0.02152(17) -0.00168(15) 0.00085(16)
S2 0.0330(10) 0.0532(13) 0.0420(10) 0.0191(9) 0.0036(8) 0.0130(9)
Cl4 0.0698(19) 0.105(2) 0.148(3) 0.058(2) -0.0187(17) -0.0364(17)
Cl5 0.0588(15) 0.0891(18) 0.0725(14) 0.0375(13) 0.0214(11) 0.0173(13)
Cl6 0.0913(19) 0.0883(19) 0.0626(14) 0.0116(13) -0.0075(13) 0.0255(15)
N3 0.041(4) 0.048(4) 0.057(4) 0.024(3) 0.002(3) 0.004(3)
N4 0.035(4) 0.056(4) 0.044(3) 0.016(3) -0.001(3) 0.011(3)
C101 0.033(4) 0.067(6) 0.038(4) 0.017(4) 0.008(3) 0.012(4)
C102 0.051(5) 0.059(6) 0.047(5) 0.021(4) 0.001(4) 0.006(5)
C103 0.056(5) 0.042(5) 0.045(4) 0.014(4) 0.007(4) 0.020(4)
C104 0.060(6) 0.046(6) 0.040(4) 0.020(4) -0.003(4) 0.007(5)
C105 0.027(4) 0.048(5) 0.043(4) 0.014(4) 0.003(3) 0.003(4)
C106 0.029(4) 0.066(6) 0.041(4) 0.017(4) -0.004(3) 0.014(4)
C107 0.040(5) 0.059(5) 0.037(4) 0.018(4) 0.000(3) 0.014(4)
C108 0.032(4) 0.057(5) 0.045(4) 0.025(4) 0.006(3) 0.015(4)
C109 0.027(4) 0.055(5) 0.034(4) 0.023(4) 0.004(3) 0.008(4)
C110 0.030(4) 0.050(5) 0.031(4) 0.012(3) 0.003(3) 0.012(4)
C111 0.026(4) 0.052(5) 0.038(4) 0.009(4) -0.004(3) 0.013(4)
C112 0.039(5) 0.043(5) 0.033(4) 0.011(3) -0.003(3) 0.013(4)
C113 0.022(4) 0.043(5) 0.038(4) 0.015(3) 0.001(3) 0.007(3)
C114 0.039(5) 0.059(6) 0.047(4) 0.016(4) -0.002(3) 0.009(4)
C115 0.039(5) 0.069(6) 0.053(5) 0.026(4) 0.005(4) 0.019(4)
C116 0.072(6) 0.051(6) 0.056(5) 0.020(4) 0.002(4) 0.024(5)
C16A 0.072(6) 0.051(6) 0.056(5) 0.020(4) 0.002(4) 0.024(5)
C120 0.045(5) 0.078(7) 0.053(5) 0.041(5) 0.003(4) 0.018(5)
C20A 0.045(5) 0.078(7) 0.053(5) 0.041(5) 0.003(4) 0.018(5)
C131 0.043(5) 0.057(6) 0.066(5) 0.021(5) 0.010(4) 0.013(4)
C132 0.072(7) 0.049(6) 0.081(6) 0.015(5) 0.004(5) 0.004(5)
C133 0.113(9) 0.047(7) 0.098(8) 0.025(6) 0.004(7) 0.003(6)
C134 0.102(9) 0.058(7) 0.096(8) 0.045(6) 0.011(6) 0.010(6)
C135 0.072(7) 0.074(8) 0.065(6) 0.035(6) 0.009(5) 0.017(6)
C136 0.043(5) 0.071(7) 0.056(5) 0.026(5) 0.006(4) 0.017(5)
C137 0.070(6) 0.059(6) 0.050(5) 0.016(4) 0.000(4) 0.014(5)
C138 0.084(7) 0.093(8) 0.060(6) 0.026(5) -0.002(5) 0.017(6)
C139 0.081(8) 0.111(9) 0.070(6) 0.016(6) -0.002(5) -0.010(7)
C140 0.120(10) 0.049(7) 0.082(7) 0.022(6) -0.033(7) -0.008(6)
C141 0.113(10) 0.086(9) 0.104(8) 0.017(7) -0.014(7) 0.004(8)
C142 0.139(12) 0.090(9) 0.084(7) -0.010(7) 0.019(7) 0.005(8)
C151 0.032(5) 0.067(6) 0.046(5) 0.025(4) -0.001(4) -0.001(4)
C152 0.030(5) 0.095(7) 0.056(5) 0.032(5) -0.002(4) 0.013(5)
C153 0.060(7) 0.166(12) 0.052(5) 0.016(6) 0.007(5) 0.042(7)
C154 0.031(5) 0.145(11) 0.091(7) 0.041(7) 0.012(5) 0.036(6)
C155 0.049(6) 0.110(9) 0.079(7) 0.041(7) -0.010(5) -0.002(6)
C156 0.034(5) 0.071(6) 0.068(6) 0.035(5) -0.001(4) 0.003(4)
C157 0.046(5) 0.100(8) 0.061(6) 0.025(5) 0.007(4) 0.032(5)
C158 0.085(8) 0.101(9) 0.085(7) 0.007(7) 0.005(6) 0.016(7)
C159 0.069(7) 0.105(9) 0.072(6) 0.012(6) -0.007(5) 0.029(6)
C160 0.063(6) 0.086(8) 0.072(6) 0.010(6) -0.014(5) 0.017(6)
C161 0.130(11) 0.090(10) 0.117(9) 0.016(8) -0.039(8) -0.001(8)
C162 0.053(6) 0.097(8) 0.066(6) 0.019(5) -0.005(5) 0.010(5)
Li1 0.052(9) 0.061(10) 0.074(9) 0.011(8) 0.000(7) 0.017(8)
O1K 0.116(6) 0.142(6) 0.104(5) 0.060(5) 0.025(4) 0.052(5)
O2K 0.096(5) 0.171(7) 0.119(5) 0.079(5) 0.017(4) 0.047(5)
O3K 0.156(7) 0.112(6) 0.135(6) 0.024(5) 0.012(5) -0.023(5)
O4K 0.127(6) 0.091(5) 0.088(4) 0.039(4) -0.015(4) 0.008(4)
O5K 0.117(6) 0.120(6) 0.121(5) 0.009(5) 0.002(5) 0.002(5)
O6K 0.083(5) 0.132(6) 0.118(5) 0.028(5) 0.010(4) 0.022(5)
C1K 0.140(9) 0.170(10) 0.154(9) 0.061(8) -0.015(7) 0.039(8)
C2K 0.159(9) 0.174(10) 0.136(8) 0.050(7) 0.036(8) 0.018(8)
C3K 0.125(9) 0.155(9) 0.168(9) 0.050(8) 0.015(8) 0.034(7)
C4S 0.133(9) 0.171(10) 0.159(9) 0.039(8) 0.001(7) 0.057(8)
C5K 0.133(8) 0.106(8) 0.143(8) 0.023(7) 0.018(7) 0.000(7)
C6K 0.129(8) 0.140(9) 0.092(7) 0.006(7) -0.002(6) 0.013(7)
C7K 0.135(9) 0.143(9) 0.114(7) 0.043(7) -0.009(7) 0.004(7)
C8K 0.153(9) 0.144(9) 0.140(8) 0.050(7) 0.021(7) 0.038(7)
C9K 0.230(12) 0.216(12) 0.207(11) 0.019(9) 0.050(9) 0.037(9)
C10K 0.168(10) 0.180(11) 0.191(10) 0.048(8) -0.028(8) 0.008(8)
C11K 0.162(11) 0.194(11) 0.230(11) 0.075(9) 0.014(8) 0.024(8)
C12K 0.177(10) 0.190(11) 0.174(10) 0.029(8) 0.029(8) 0.065(8)

_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 N1 2.355(6) . ?
U1 N2 2.382(6) . ?
U1 Cl2 2.620(2) . ?
U1 Cl3 2.629(2) . ?
U1 Cl1 2.632(2) . ?
U1 S1 2.779(2) . ?
S1 C11 1.744(7) . ?
S1 C12 1.773(7) . ?
N1 C4 1.391(9) . ?
N1 C31 1.416(9) . ?
N2 C5 1.398(9) . ?
N2 C51 1.453(9) . ?
C1 C2 1.381(10) . ?
C1 C10 1.408(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.409(10) . ?
C2 C16 1.536(10) . ?
C3 C4 1.414(10) . ?
C3 H3A 0.9500 . ?
C4 C11 1.428(10) . ?
C5 C6 1.395(10) . ?
C5 C12 1.402(10) . ?
C6 C7 1.382(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(10) . ?
C7 C20 1.525(10) . ?
C8 C13 1.389(9) . ?
C8 H8A 0.9500 . ?
C9 C14 1.522(10) . ?
C9 C15 1.540(9) . ?
C9 C10 1.550(10) . ?
C9 C13 1.566(9) . ?
C10 C11 1.382(9) . ?
C12 C13 1.394(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(13) . ?
C16 C18 1.537(13) . ?
C16 C19 1.545(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20 C21 1.531(14) . ?
C20 C23 1.544(14) . ?
C20 C22 1.605(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C29 C37 1.553(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.412(11) . ?
C31 C36 1.414(10) . ?
C32 C33 1.409(11) . ?
C32 C40 1.499(12) . ?
C33 C34 1.396(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.360(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.396(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.533(12) . ?
C37 C38 1.552(11) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C42 1.501(14) . ?
C40 C41 1.591(13) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C52 1.394(10) . ?
C51 C56 1.405(10) . ?
C52 C53 1.392(10) . ?
C52 C57 1.555(11) . ?
C53 C54 1.372(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.369(13) . ?
C54 H54A 0.9500 . ?
C55 C56 1.389(11) . ?
C55 H55A 0.9500 . ?
C56 C60 1.506(12) . ?
C57 C59 1.514(10) . ?
C57 C58 1.541(12) . ?
C57 H57A 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.509(15) . ?
C60 C62 1.574(13) . ?
C60 H60A 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
U2 N4 2.363(6) . ?
U2 N3 2.373(6) . ?
U2 Cl4 2.619(3) . ?
U2 Cl6 2.625(2) . ?
U2 Cl5 2.628(2) . ?
U2 S2 2.763(2) . ?
S2 C111 1.762(7) . ?
S2 C112 1.776(7) . ?
N3 C104 1.414(10) . ?
N3 C131 1.444(10) . ?
N4 C105 1.412(9) . ?
N4 C151 1.435(9) . ?
C101 C110 1.388(10) . ?
C101 C102 1.417(11) . ?
C101 H10A 0.9500 . ?
C102 C103 1.395(10) . ?
C102 C116 1.509(11) . ?
C103 C104 1.406(11) . ?
C103 H10B 0.9500 . ?
C104 C111 1.381(10) . ?
C105 C112 1.391(9) . ?
C105 C106 1.401(9) . ?
C106 C107 1.414(10) . ?
C106 H10C 0.9500 . ?
C107 C108 1.397(9) . ?
C107 C120 1.540(10) . ?
C108 C113 1.384(9) . ?
C108 H10D 0.9500 . ?
C109 C115 1.533(9) . ?
C109 C114 1.548(9) . ?
C109 C113 1.552(9) . ?
C109 C110 1.569(10) . ?
C110 C111 1.395(9) . ?
C112 C113 1.396(9) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 C118 1.513(14) . ?
C116 C119 1.575(14) . ?
C116 C117 1.585(14) . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C120 C122 1.514(12) . ?
C120 C123 1.562(12) . ?
C120 C121 1.569(12) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C22A H22G 0.9800 . ?
C22A H22H 0.9800 . ?
C22A H22I 0.9800 . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23I 0.9800 . ?
C131 C132 1.409(11) . ?
C131 C136 1.434(11) . ?
C132 C133 1.385(12) . ?
C132 C140 1.526(13) . ?
C133 C134 1.414(13) . ?
C133 H13A 0.9500 . ?
C134 C135 1.343(12) . ?
C134 H13B 0.9500 . ?
C135 C136 1.398(11) . ?
C135 H13C 0.9500 . ?
C136 C137 1.489(11) . ?
C137 C138 1.518(11) . ?
C137 C139 1.539(12) . ?
C137 H13D 1.0000 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C139 H13I 0.9800 . ?
C139 H13J 0.9800 . ?
C140 C141 1.472(14) . ?
C140 C142 1.555(15) . ?
C140 H14D 1.0000 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C142 H14J 0.9800 . ?
C151 C152 1.382(11) . ?
C151 C156 1.421(10) . ?
C152 C153 1.408(11) . ?
C152 C157 1.534(11) . ?
C153 C154 1.381(13) . ?
C153 H15D 0.9500 . ?
C154 C155 1.361(13) . ?
C154 H15E 0.9500 . ?
C155 C156 1.379(12) . ?
C155 H15F 0.9500 . ?
C156 C160 1.542(12) . ?
C157 C158 1.506(13) . ?
C157 C159 1.521(11) . ?
C157 H15G 1.0000 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C158 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C159 H15M 0.9800 . ?
C160 C162 1.546(12) . ?
C160 C161 1.552(14) . ?
C160 H16A 1.0000 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 H16G 0.9800 . ?
Li1 O6K 2.047(16) . ?
Li1 O4K 2.070(16) . ?
Li1 O5K 2.099(17) . ?
Li1 O1K 2.117(16) . ?
Li1 O3K 2.134(17) . ?
Li1 O2K 2.217(16) . ?
O1K C1K 1.341(13) . ?
O1K C2K 1.456(15) . ?
O2K C3K 1.280(15) . ?
O2K C4S 1.347(14) . ?
O3K C5K 1.378(14) . ?
O3K C6K 1.520(13) . ?
O4K C7K 1.295(13) . ?
O4K C8K 1.312(14) . ?
O5K C9K 1.351(18) . ?
O5K C10K 1.395(18) . ?
O6K C12K 1.326(15) . ?
O6K C11K 1.405(18) . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C2K C3K 1.567(18) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C4S H4KA 0.9800 . ?
C4S H4KB 0.9800 . ?
C4S H4KC 0.9800 . ?
C5K H5KA 0.9800 . ?
C5K H5KB 0.9800 . ?
C5K H5KC 0.9800 . ?
C6K C7K 1.459(17) . ?
C6K H6KA 0.9900 . ?
C6K H6KB 0.9900 . ?
C7K H7KA 0.9900 . ?
C7K H7KB 0.9900 . ?
C8K H8KA 0.9800 . ?
C8K H8KB 0.9800 . ?
C8K H8KC 0.9800 . ?
C9K H9KA 0.9800 . ?
C9K H9KB 0.9800 . ?
C9K H9KC 0.9800 . ?
C10K C11K 1.64(2) . ?
C10K H10E 0.9900 . ?
C10K H10F 0.9900 . ?
C11K H11P 0.9900 . ?
C11K H11Q 0.9900 . ?
C12K H12J 0.9800 . ?
C12K H12K 0.9800 . ?
C12K H12L 0.9800 . ?
C25S O13S 1.436(19) . ?
C25S H25A 0.9800 . ?
C25S H25B 0.9800 . ?
C25S H25C 0.9800 . ?
O13S C26S 1.443(16) . ?
C26S C27S 1.484(17) . ?
C26S H26A 0.9900 . ?
C26S H26B 0.9900 . ?
C27S O14S 1.470(13) . ?
C27S H27A 0.9900 . ?
C27S H27B 0.9900 . ?
O14S C28S 1.432(13) . ?
C28S H28A 0.9800 . ?
C28S H28B 0.9800 . ?
C28S H28C 0.9800 . ?
C29S O15S 1.436(19) . ?
C29S H29D 0.9800 . ?
C29S H29E 0.9800 . ?
C29S H29F 0.9800 . ?
O15S C30S 1.443(16) . ?
C30S C31S 1.484(17) . ?
C30S H30A 0.9900 . ?
C30S H30B 0.9900 . ?
C31S O16S 1.469(13) . ?
C31S H31A 0.9900 . ?
C31S H31B 0.9900 . ?
O16S C32S 1.431(13) . ?
C32S H32A 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 N2 131.9(2) . . ?
N1 U1 Cl2 87.28(14) . . ?
N2 U1 Cl2 85.70(14) . . ?
N1 U1 Cl3 94.82(14) . . ?
N2 U1 Cl3 93.69(14) . . ?
Cl2 U1 Cl3 177.63(8) . . ?
N1 U1 Cl1 113.33(17) . . ?
N2 U1 Cl1 114.56(15) . . ?
Cl2 U1 Cl1 92.90(9) . . ?
Cl3 U1 Cl1 85.26(8) . . ?
N1 U1 S1 67.60(16) . . ?
N2 U1 S1 66.86(14) . . ?
Cl2 U1 S1 99.77(8) . . ?
Cl3 U1 S1 82.07(6) . . ?
Cl1 U1 S1 167.33(7) . . ?
C11 S1 C12 96.8(3) . . ?
C11 S1 U1 98.5(3) . . ?
C12 S1 U1 97.5(3) . . ?
C4 N1 C31 115.1(6) . . ?
C4 N1 U1 121.1(5) . . ?
C31 N1 U1 123.7(4) . . ?
C5 N2 C51 116.6(6) . . ?
C5 N2 U1 121.0(4) . . ?
C51 N2 U1 122.3(4) . . ?
C2 C1 C10 120.5(7) . . ?
C2 C1 H1A 119.7 . . ?
C10 C1 H1A 119.7 . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 C16 120.0(7) . . ?
C3 C2 C16 119.7(7) . . ?
C2 C3 C4 121.6(7) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
N1 C4 C3 125.8(7) . . ?
N1 C4 C11 119.9(7) . . ?
C3 C4 C11 114.3(7) . . ?
C6 C5 N2 127.9(7) . . ?
C6 C5 C12 114.0(7) . . ?
N2 C5 C12 118.2(6) . . ?
C7 C6 C5 123.1(7) . . ?
C7 C6 H6A 118.5 . . ?
C5 C6 H6A 118.5 . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 C20 121.2(7) . . ?
C6 C7 C20 119.7(7) . . ?
C7 C8 C13 122.0(7) . . ?
C7 C8 H8A 119.0 . . ?
C13 C8 H8A 119.0 . . ?
C14 C9 C15 107.9(7) . . ?
C14 C9 C10 109.9(6) . . ?
C15 C9 C10 111.0(6) . . ?
C14 C9 C13 107.9(6) . . ?
C15 C9 C13 109.9(6) . . ?
C10 C9 C13 110.1(6) . . ?
C11 C10 C1 117.4(7) . . ?
C11 C10 C9 118.7(6) . . ?
C1 C10 C9 123.9(6) . . ?
C10 C11 C4 124.6(7) . . ?
C10 C11 S1 121.2(6) . . ?
C4 C11 S1 114.3(5) . . ?
C13 C12 C5 125.5(6) . . ?
C13 C12 S1 119.0(5) . . ?
C5 C12 S1 115.6(5) . . ?
C8 C13 C12 115.6(6) . . ?
C8 C13 C9 124.7(6) . . ?
C12 C13 C9 119.6(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C2 117.8(8) . . ?
C17 C16 C18 109.6(9) . . ?
C2 C16 C18 108.8(8) . . ?
C17 C16 C19 104.0(9) . . ?
C2 C16 C19 111.9(8) . . ?
C18 C16 C19 103.7(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C7 C20 C21 113.8(8) . . ?
C7 C20 C23 113.2(9) . . ?
C21 C20 C23 112.6(10) . . ?
C7 C20 C22 108.0(9) . . ?
C21 C20 C22 101.0(10) . . ?
C23 C20 C22 107.3(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C37 C29 H29A 109.5 . . ?
C37 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C37 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 N1 120.8(7) . . ?
C32 C31 C36 119.6(8) . . ?
N1 C31 C36 119.6(8) . . ?
C33 C32 C31 118.3(8) . . ?
C33 C32 C40 118.1(9) . . ?
C31 C32 C40 123.5(8) . . ?
C34 C33 C32 121.4(9) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C35 C34 C33 119.4(9) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 121.8(9) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C35 C36 C31 119.4(8) . . ?
C35 C36 C37 119.6(8) . . ?
C31 C36 C37 121.0(7) . . ?
C36 C37 C29 111.1(8) . . ?
C36 C37 C38 113.5(7) . . ?
C29 C37 C38 110.3(7) . . ?
C36 C37 H37A 107.2 . . ?
C29 C37 H37A 107.2 . . ?
C38 C37 H37A 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C40 C42 112.3(8) . . ?
C32 C40 C41 112.8(8) . . ?
C42 C40 C41 109.2(8) . . ?
C32 C40 H40A 107.4 . . ?
C42 C40 H40A 107.4 . . ?
C41 C40 H40A 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C52 C51 C56 120.8(7) . . ?
C52 C51 N2 118.6(6) . . ?
C56 C51 N2 120.6(7) . . ?
C53 C52 C51 118.7(7) . . ?
C53 C52 C57 118.6(8) . . ?
C51 C52 C57 122.5(7) . . ?
C54 C53 C52 120.7(9) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C55 C54 C53 120.4(8) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 121.2(8) . . ?
C54 C55 H55A 119.4 . . ?
C56 C55 H55A 119.4 . . ?
C55 C56 C51 118.2(8) . . ?
C55 C56 C60 118.5(8) . . ?
C51 C56 C60 123.1(7) . . ?
C59 C57 C58 109.4(8) . . ?
C59 C57 C52 113.1(7) . . ?
C58 C57 C52 112.2(7) . . ?
C59 C57 H57A 107.3 . . ?
C58 C57 H57A 107.3 . . ?
C52 C57 H57A 107.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 C61 112.2(10) . . ?
C56 C60 C62 112.6(9) . . ?
C61 C60 C62 108.6(8) . . ?
C56 C60 H60A 107.7 . . ?
C61 C60 H60A 107.7 . . ?
C62 C60 H60A 107.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N4 U2 N3 131.9(2) . . ?
N4 U2 Cl4 111.52(16) . . ?
N3 U2 Cl4 116.45(17) . . ?
N4 U2 Cl6 85.91(15) . . ?
N3 U2 Cl6 87.07(16) . . ?
Cl4 U2 Cl6 94.05(10) . . ?
N4 U2 Cl5 93.71(15) . . ?
N3 U2 Cl5 92.18(15) . . ?
Cl4 U2 Cl5 87.34(9) . . ?
Cl6 U2 Cl5 178.60(8) . . ?
N4 U2 S2 67.03(15) . . ?
N3 U2 S2 66.56(16) . . ?
Cl4 U2 S2 169.38(9) . . ?
Cl6 U2 S2 96.31(7) . . ?
Cl5 U2 S2 82.30(7) . . ?
C111 S2 C112 97.5(3) . . ?
C111 S2 U2 97.7(3) . . ?
C112 S2 U2 97.6(2) . . ?
C104 N3 C131 116.9(6) . . ?
C104 N3 U2 120.9(5) . . ?
C131 N3 U2 122.0(5) . . ?
C105 N4 C151 119.4(6) . . ?
C105 N4 U2 120.9(5) . . ?
C151 N4 U2 119.4(5) . . ?
C110 C101 C102 120.3(7) . . ?
C110 C101 H10A 119.9 . . ?
C102 C101 H10A 119.9 . . ?
C103 C102 C101 119.9(8) . . ?
C103 C102 C116 119.4(8) . . ?
C101 C102 C116 120.6(7) . . ?
C102 C103 C104 120.5(8) . . ?
C102 C103 H10B 119.8 . . ?
C104 C103 H10B 119.8 . . ?
C111 C104 C103 116.8(7) . . ?
C111 C104 N3 117.8(7) . . ?
C103 C104 N3 125.4(7) . . ?
C112 C105 C106 115.7(6) . . ?
C112 C105 N4 118.3(6) . . ?
C106 C105 N4 125.9(6) . . ?
C105 C106 C107 120.7(6) . . ?
C105 C106 H10C 119.6 . . ?
C107 C106 H10C 119.6 . . ?
C108 C107 C106 119.5(7) . . ?
C108 C107 C120 121.1(7) . . ?
C106 C107 C120 119.4(6) . . ?
C113 C108 C107 121.5(7) . . ?
C113 C108 H10D 119.2 . . ?
C107 C108 H10D 119.2 . . ?
C115 C109 C114 106.1(6) . . ?
C115 C109 C113 111.3(5) . . ?
C114 C109 C113 108.3(6) . . ?
C115 C109 C110 111.5(6) . . ?
C114 C109 C110 109.2(5) . . ?
C113 C109 C110 110.2(6) . . ?
C101 C110 C111 117.1(7) . . ?
C101 C110 C109 124.0(6) . . ?
C111 C110 C109 118.8(6) . . ?
C104 C111 C110 124.6(7) . . ?
C104 C111 S2 115.6(6) . . ?
C110 C111 S2 119.8(6) . . ?
C105 C112 C113 125.5(6) . . ?
C105 C112 S2 115.0(5) . . ?
C113 C112 S2 119.5(5) . . ?
C108 C113 C112 116.1(6) . . ?
C108 C113 C109 124.8(6) . . ?
C112 C113 C109 119.1(6) . . ?
C109 C114 H11A 109.5 . . ?
C109 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C109 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C109 C115 H11D 109.5 . . ?
C109 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C109 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C118 C116 C102 119.2(9) . . ?
C118 C116 C119 110.3(10) . . ?
C102 C116 C119 108.2(9) . . ?
C118 C116 C117 105.6(10) . . ?
C102 C116 C117 109.7(9) . . ?
C119 C116 C117 102.6(9) . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C118 H11J 109.5 . . ?
C116 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C116 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C116 C119 H11M 109.5 . . ?
C116 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C116 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
H19G C19A H19H 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C122 C120 C107 110.5(8) . . ?
C122 C120 C123 108.2(8) . . ?
C107 C120 C123 108.4(8) . . ?
C122 C120 C121 110.5(9) . . ?
C107 C120 C121 111.6(8) . . ?
C123 C120 C121 107.5(8) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
H21G C21A H21H 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
H22G C22A H22H 109.5 . . ?
H22G C22A H22I 109.5 . . ?
H22H C22A H22I 109.5 . . ?
H23G C23A H23H 109.5 . . ?
H23G C23A H23I 109.5 . . ?
H23H C23A H23I 109.5 . . ?
C132 C131 C136 121.5(8) . . ?
C132 C131 N3 120.7(7) . . ?
C136 C131 N3 117.7(8) . . ?
C133 C132 C131 118.2(9) . . ?
C133 C132 C140 118.4(9) . . ?
C131 C132 C140 123.3(8) . . ?
C132 C133 C134 121.0(9) . . ?
C132 C133 H13A 119.5 . . ?
C134 C133 H13A 119.5 . . ?
C135 C134 C133 119.2(9) . . ?
C135 C134 H13B 120.4 . . ?
C133 C134 H13B 120.4 . . ?
C134 C135 C136 123.9(9) . . ?
C134 C135 H13C 118.1 . . ?
C136 C135 H13C 118.1 . . ?
C135 C136 C131 116.0(8) . . ?
C135 C136 C137 121.2(8) . . ?
C131 C136 C137 122.7(8) . . ?
C136 C137 C138 113.8(7) . . ?
C136 C137 C139 111.0(8) . . ?
C138 C137 C139 109.9(7) . . ?
C136 C137 H13D 107.3 . . ?
C138 C137 H13D 107.3 . . ?
C139 C137 H13D 107.3 . . ?
C137 C138 H13E 109.5 . . ?
C137 C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C137 C138 H13G 109.5 . . ?
H13E C138 H13G 109.5 . . ?
H13F C138 H13G 109.5 . . ?
C137 C139 H13H 109.5 . . ?
C137 C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
C137 C139 H13J 109.5 . . ?
H13H C139 H13J 109.5 . . ?
H13I C139 H13J 109.5 . . ?
C141 C140 C132 113.3(10) . . ?
C141 C140 C142 108.8(9) . . ?
C132 C140 C142 113.2(9) . . ?
C141 C140 H14D 107.1 . . ?
C132 C140 H14D 107.1 . . ?
C142 C140 H14D 107.1 . . ?
C140 C141 H14E 109.5 . . ?
C140 C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C140 C141 H14G 109.5 . . ?
H14E C141 H14G 109.5 . . ?
H14F C141 H14G 109.5 . . ?
C140 C142 H14H 109.5 . . ?
C140 C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C140 C142 H14J 109.5 . . ?
H14H C142 H14J 109.5 . . ?
H14I C142 H14J 109.5 . . ?
C152 C151 C156 120.1(7) . . ?
C152 C151 N4 119.1(6) . . ?
C156 C151 N4 120.9(7) . . ?
C151 C152 C153 118.0(8) . . ?
C151 C152 C157 122.8(7) . . ?
C153 C152 C157 119.1(8) . . ?
C154 C153 C152 121.6(9) . . ?
C154 C153 H15D 119.2 . . ?
C152 C153 H15D 119.2 . . ?
C155 C154 C153 119.5(9) . . ?
C155 C154 H15E 120.3 . . ?
C153 C154 H15E 120.3 . . ?
C154 C155 C156 121.4(9) . . ?
C154 C155 H15F 119.3 . . ?
C156 C155 H15F 119.3 . . ?
C155 C156 C151 119.2(8) . . ?
C155 C156 C160 119.4(8) . . ?
C151 C156 C160 121.4(7) . . ?
C158 C157 C159 109.8(8) . . ?
C158 C157 C152 111.2(7) . . ?
C159 C157 C152 114.1(7) . . ?
C158 C157 H15G 107.1 . . ?
C159 C157 H15G 107.1 . . ?
C152 C157 H15G 107.1 . . ?
C157 C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C157 C158 H15J 109.5 . . ?
H15H C158 H15J 109.5 . . ?
H15I C158 H15J 109.5 . . ?
C157 C159 H15K 109.5 . . ?
C157 C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C157 C159 H15M 109.5 . . ?
H15K C159 H15M 109.5 . . ?
H15L C159 H15M 109.5 . . ?
C156 C160 C162 108.8(8) . . ?
C156 C160 C161 111.3(9) . . ?
C162 C160 C161 109.1(8) . . ?
C156 C160 H16A 109.2 . . ?
C162 C160 H16A 109.2 . . ?
C161 C160 H16A 109.2 . . ?
C160 C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C160 C161 H16D 109.5 . . ?
H16B C161 H16D 109.5 . . ?
H16C C161 H16D 109.5 . . ?
C160 C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C160 C162 H16G 109.5 . . ?
H16E C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
O6K Li1 O4K 97.2(7) . . ?
O6K Li1 O5K 81.4(6) . . ?
O4K Li1 O5K 90.9(7) . . ?
O6K Li1 O1K 89.0(6) . . ?
O4K Li1 O1K 170.7(9) . . ?
O5K Li1 O1K 96.8(7) . . ?
O6K Li1 O3K 99.6(7) . . ?
O4K Li1 O3K 77.2(6) . . ?
O5K Li1 O3K 168.1(9) . . ?
O1K Li1 O3K 95.0(7) . . ?
O6K Li1 O2K 163.6(8) . . ?
O4K Li1 O2K 97.0(6) . . ?
O5K Li1 O2K 90.3(7) . . ?
O1K Li1 O2K 78.0(6) . . ?
O3K Li1 O2K 91.5(7) . . ?
C1K O1K C2K 112.4(11) . . ?
C1K O1K Li1 132.2(10) . . ?
C2K O1K Li1 114.0(9) . . ?
C3K O2K C4S 112.7(12) . . ?
C3K O2K Li1 110.9(10) . . ?
C4S O2K Li1 123.2(9) . . ?
C5K O3K C6K 117.9(10) . . ?
C5K O3K Li1 128.8(10) . . ?
C6K O3K Li1 108.6(8) . . ?
C7K O4K C8K 109.3(10) . . ?
C7K O4K Li1 120.1(9) . . ?
C8K O4K Li1 129.8(9) . . ?
C9K O5K C10K 108.4(13) . . ?
C9K O5K Li1 128.0(12) . . ?
C10K O5K Li1 110.3(11) . . ?
C12K O6K C11K 108.2(13) . . ?
C12K O6K Li1 128.5(10) . . ?
C11K O6K Li1 112.7(11) . . ?
O1K C1K H1KA 109.5 . . ?
O1K C1K H1KB 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
O1K C1K H1KC 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
O1K C2K C3K 110.2(11) . . ?
O1K C2K H2KA 109.6 . . ?
C3K C2K H2KA 109.6 . . ?
O1K C2K H2KB 109.6 . . ?
C3K C2K H2KB 109.6 . . ?
H2KA C2K H2KB 108.1 . . ?
O2K C3K C2K 114.5(13) . . ?
O2K C3K H3KA 108.6 . . ?
C2K C3K H3KA 108.6 . . ?
O2K C3K H3KB 108.6 . . ?
C2K C3K H3KB 108.6 . . ?
H3KA C3K H3KB 107.6 . . ?
O2K C4S H4KA 109.5 . . ?
O2K C4S H4KB 109.5 . . ?
H4KA C4S H4KB 109.5 . . ?
O2K C4S H4KC 109.5 . . ?
H4KA C4S H4KC 109.5 . . ?
H4KB C4S H4KC 109.5 . . ?
O3K C5K H5KA 109.5 . . ?
O3K C5K H5KB 109.5 . . ?
H5KA C5K H5KB 109.5 . . ?
O3K C5K H5KC 109.5 . . ?
H5KA C5K H5KC 109.5 . . ?
H5KB C5K H5KC 109.5 . . ?
C7K C6K O3K 110.8(11) . . ?
C7K C6K H6KA 109.5 . . ?
O3K C6K H6KA 109.5 . . ?
C7K C6K H6KB 109.5 . . ?
O3K C6K H6KB 109.5 . . ?
H6KA C6K H6KB 108.1 . . ?
O4K C7K C6K 111.2(12) . . ?
O4K C7K H7KA 109.4 . . ?
C6K C7K H7KA 109.4 . . ?
O4K C7K H7KB 109.4 . . ?
C6K C7K H7KB 109.4 . . ?
H7KA C7K H7KB 108.0 . . ?
O4K C8K H8KA 109.5 . . ?
O4K C8K H8KB 109.5 . . ?
H8KA C8K H8KB 109.5 . . ?
O4K C8K H8KC 109.5 . . ?
H8KA C8K H8KC 109.5 . . ?
H8KB C8K H8KC 109.5 . . ?
O5K C9K H9KA 109.5 . . ?
O5K C9K H9KB 109.5 . . ?
H9KA C9K H9KB 109.5 . . ?
O5K C9K H9KC 109.5 . . ?
H9KA C9K H9KC 109.5 . . ?
H9KB C9K H9KC 109.5 . . ?
O5K C10K C11K 106.5(14) . . ?
O5K C10K H10E 110.4 . . ?
C11K C10K H10E 110.4 . . ?
O5K C10K H10F 110.4 . . ?
C11K C10K H10F 110.4 . . ?
H10E C10K H10F 108.6 . . ?
O6K C11K C10K 106.3(15) . . ?
O6K C11K H11P 110.5 . . ?
C10K C11K H11P 110.5 . . ?
O6K C11K H11Q 110.5 . . ?
C10K C11K H11Q 110.5 . . ?
H11P C11K H11Q 108.7 . . ?
O6K C12K H12J 109.5 . . ?
O6K C12K H12K 109.5 . . ?
H12J C12K H12K 109.5 . . ?
O6K C12K H12L 109.5 . . ?
H12J C12K H12L 109.5 . . ?
H12K C12K H12L 109.5 . . ?
O13S C25S H25A 109.5 . . ?
O13S C25S H25B 109.5 . . ?
H25A C25S H25B 109.5 . . ?
O13S C25S H25C 109.5 . . ?
H25A C25S H25C 109.5 . . ?
H25B C25S H25C 109.5 . . ?
C26S O13S C25S 109.0(13) . . ?
O13S C26S C27S 103.1(13) . . ?
O13S C26S H26A 111.2 . . ?
C27S C26S H26A 111.2 . . ?
O13S C26S H26B 111.2 . . ?
C27S C26S H26B 111.2 . . ?
H26A C26S H26B 109.1 . . ?
C26S C27S O14S 113.1(13) . . ?
C26S C27S H27A 109.0 . . ?
O14S C27S H27A 109.0 . . ?
C26S C27S H27B 108.9 . . ?
O14S C27S H27B 109.0 . . ?
H27A C27S H27B 107.8 . . ?
C28S O14S C27S 122.6(11) . . ?
O14S C28S H28A 109.5 . . ?
O14S C28S H28B 109.5 . . ?
H28A C28S H28B 109.5 . . ?
O14S C28S H28C 109.5 . . ?
H28A C28S H28C 109.5 . . ?
H28B C28S H28C 109.5 . . ?
O15S C29S H29D 109.5 . . ?
O15S C29S H29E 109.5 . . ?
H29D C29S H29E 109.5 . . ?
O15S C29S H29F 109.5 . . ?
H29D C29S H29F 109.5 . . ?
H29E C29S H29F 109.5 . . ?
C29S O15S C30S 109.0(13) . . ?
O15S C30S C31S 103.0(13) . . ?
O15S C30S H30A 111.2 . . ?
C31S C30S H30A 111.2 . . ?
O15S C30S H30B 111.2 . . ?
C31S C30S H30B 111.2 . . ?
H30A C30S H30B 109.1 . . ?
O16S C31S C30S 113.2(13) . . ?
O16S C31S H31A 108.9 . . ?
C30S C31S H31A 108.9 . . ?
O16S C31S H31B 108.9 . . ?
C30S C31S H31B 108.9 . . ?
H31A C31S H31B 107.8 . . ?
C32S O16S C31S 122.7(11) . . ?
O16S C32S H32A 109.5 . . ?
O16S C32S H32B 109.5 . . ?
H32A C32S H32B 109.5 . . ?
O16S C32S H32C 109.5 . . ?
H32A C32S H32C 109.5 . . ?
H32B C32S H32C 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
N1 U1 S1 C11 32.4(3) . . . . ?
N2 U1 S1 C11 -131.6(3) . . . . ?
Cl2 U1 S1 C11 -50.6(2) . . . . ?
Cl3 U1 S1 C11 130.9(2) . . . . ?
Cl1 U1 S1 C11 129.2(4) . . . . ?
N1 U1 S1 C12 130.4(3) . . . . ?
N2 U1 S1 C12 -33.5(3) . . . . ?
Cl2 U1 S1 C12 47.5(2) . . . . ?
Cl3 U1 S1 C12 -131.0(2) . . . . ?
Cl1 U1 S1 C12 -132.7(4) . . . . ?
N2 U1 N1 C4 -16.1(6) . . . . ?
Cl2 U1 N1 C4 65.7(5) . . . . ?
Cl3 U1 N1 C4 -115.4(5) . . . . ?
Cl1 U1 N1 C4 157.7(5) . . . . ?
S1 U1 N1 C4 -36.0(5) . . . . ?
N2 U1 N1 C31 167.7(5) . . . . ?
Cl2 U1 N1 C31 -110.6(5) . . . . ?
Cl3 U1 N1 C31 68.3(5) . . . . ?
Cl1 U1 N1 C31 -18.6(6) . . . . ?
S1 U1 N1 C31 147.7(6) . . . . ?
N1 U1 N2 C5 19.0(6) . . . . ?
Cl2 U1 N2 C5 -63.4(5) . . . . ?
Cl3 U1 N2 C5 118.9(5) . . . . ?
Cl1 U1 N2 C5 -154.7(5) . . . . ?
S1 U1 N2 C5 39.1(5) . . . . ?
N1 U1 N2 C51 -165.1(4) . . . . ?
Cl2 U1 N2 C51 112.4(5) . . . . ?
Cl3 U1 N2 C51 -65.3(5) . . . . ?
Cl1 U1 N2 C51 21.2(5) . . . . ?
S1 U1 N2 C51 -145.0(5) . . . . ?
C10 C1 C2 C3 7.6(11) . . . . ?
C10 C1 C2 C16 -173.3(6) . . . . ?
C1 C2 C3 C4 -3.1(11) . . . . ?
C16 C2 C3 C4 177.7(7) . . . . ?
C31 N1 C4 C3 23.8(10) . . . . ?
U1 N1 C4 C3 -152.8(6) . . . . ?
C31 N1 C4 C11 -155.5(7) . . . . ?
U1 N1 C4 C11 27.9(9) . . . . ?
C2 C3 C4 N1 174.2(7) . . . . ?
C2 C3 C4 C11 -6.4(10) . . . . ?
C51 N2 C5 C6 -26.6(11) . . . . ?
U1 N2 C5 C6 149.5(7) . . . . ?
C51 N2 C5 C12 153.3(7) . . . . ?
U1 N2 C5 C12 -30.6(9) . . . . ?
N2 C5 C6 C7 -174.7(8) . . . . ?
C12 C5 C6 C7 5.4(12) . . . . ?
C5 C6 C7 C8 2.3(13) . . . . ?
C5 C6 C7 C20 -177.8(8) . . . . ?
C6 C7 C8 C13 -6.1(13) . . . . ?
C20 C7 C8 C13 174.1(8) . . . . ?
C2 C1 C10 C11 -1.8(11) . . . . ?
C2 C1 C10 C9 176.6(7) . . . . ?
C14 C9 C10 C11 77.0(8) . . . . ?
C15 C9 C10 C11 -163.7(7) . . . . ?
C13 C9 C10 C11 -41.7(8) . . . . ?
C14 C9 C10 C1 -101.4(8) . . . . ?
C15 C9 C10 C1 18.0(10) . . . . ?
C13 C9 C10 C1 139.9(7) . . . . ?
C1 C10 C11 C4 -8.8(11) . . . . ?
C9 C10 C11 C4 172.7(7) . . . . ?
C1 C10 C11 S1 172.0(5) . . . . ?
C9 C10 C11 S1 -6.5(9) . . . . ?
N1 C4 C11 C10 -167.9(7) . . . . ?
C3 C4 C11 C10 12.7(10) . . . . ?
N1 C4 C11 S1 11.4(9) . . . . ?
C3 C4 C11 S1 -168.0(5) . . . . ?
C12 S1 C11 C10 46.4(7) . . . . ?
U1 S1 C11 C10 145.0(6) . . . . ?
C12 S1 C11 C4 -132.9(6) . . . . ?
U1 S1 C11 C4 -34.3(5) . . . . ?
C6 C5 C12 C13 -10.5(11) . . . . ?
N2 C5 C12 C13 169.6(7) . . . . ?
C6 C5 C12 S1 168.9(6) . . . . ?
N2 C5 C12 S1 -11.0(9) . . . . ?
C11 S1 C12 C13 -44.9(7) . . . . ?
U1 S1 C12 C13 -144.5(6) . . . . ?
C11 S1 C12 C5 135.6(6) . . . . ?
U1 S1 C12 C5 36.0(6) . . . . ?
C7 C8 C13 C12 1.5(11) . . . . ?
C7 C8 C13 C9 -175.6(7) . . . . ?
C5 C12 C13 C8 7.3(11) . . . . ?
S1 C12 C13 C8 -172.1(6) . . . . ?
C5 C12 C13 C9 -175.4(7) . . . . ?
S1 C12 C13 C9 5.1(10) . . . . ?
C14 C9 C13 C8 99.3(8) . . . . ?
C15 C9 C13 C8 -18.1(10) . . . . ?
C10 C9 C13 C8 -140.7(7) . . . . ?
C14 C9 C13 C12 -77.6(8) . . . . ?
C15 C9 C13 C12 164.9(7) . . . . ?
C10 C9 C13 C12 42.3(9) . . . . ?
C1 C2 C16 C17 166.4(9) . . . . ?
C3 C2 C16 C17 -14.5(12) . . . . ?
C1 C2 C16 C18 -68.1(11) . . . . ?
C3 C2 C16 C18 111.1(9) . . . . ?
C1 C2 C16 C19 45.9(11) . . . . ?
C3 C2 C16 C19 -135.0(9) . . . . ?
C8 C7 C20 C21 -151.8(11) . . . . ?
C6 C7 C20 C21 28.3(15) . . . . ?
C8 C7 C20 C23 -21.6(14) . . . . ?
C6 C7 C20 C23 158.5(11) . . . . ?
C8 C7 C20 C22 96.9(12) . . . . ?
C6 C7 C20 C22 -82.9(12) . . . . ?
C4 N1 C31 C32 -95.6(8) . . . . ?
U1 N1 C31 C32 80.8(8) . . . . ?
C4 N1 C31 C36 83.2(8) . . . . ?
U1 N1 C31 C36 -100.4(7) . . . . ?
N1 C31 C32 C33 -179.5(7) . . . . ?
C36 C31 C32 C33 1.7(11) . . . . ?
N1 C31 C32 C40 4.6(12) . . . . ?
C36 C31 C32 C40 -174.2(8) . . . . ?
C31 C32 C33 C34 -2.0(13) . . . . ?
C40 C32 C33 C34 174.1(8) . . . . ?
C32 C33 C34 C35 0.9(14) . . . . ?
C33 C34 C35 C36 0.5(14) . . . . ?
C34 C35 C36 C31 -0.8(12) . . . . ?
C34 C35 C36 C37 -178.8(8) . . . . ?
C32 C31 C36 C35 -0.4(11) . . . . ?
N1 C31 C36 C35 -179.2(7) . . . . ?
C32 C31 C36 C37 177.7(7) . . . . ?
N1 C31 C36 C37 -1.2(10) . . . . ?
C35 C36 C37 C29 77.8(9) . . . . ?
C31 C36 C37 C29 -100.2(8) . . . . ?
C35 C36 C37 C38 -47.1(10) . . . . ?
C31 C36 C37 C38 134.9(8) . . . . ?
C33 C32 C40 C42 65.0(11) . . . . ?
C31 C32 C40 C42 -119.0(10) . . . . ?
C33 C32 C40 C41 -58.9(11) . . . . ?
C31 C32 C40 C41 117.1(9) . . . . ?
C5 N2 C51 C52 -84.8(8) . . . . ?
U1 N2 C51 C52 99.1(7) . . . . ?
C5 N2 C51 C56 95.8(9) . . . . ?
U1 N2 C51 C56 -80.3(8) . . . . ?
C56 C51 C52 C53 -0.5(11) . . . . ?
N2 C51 C52 C53 -179.9(7) . . . . ?
C56 C51 C52 C57 -176.0(7) . . . . ?
N2 C51 C52 C57 4.6(11) . . . . ?
C51 C52 C53 C54 3.7(13) . . . . ?
C57 C52 C53 C54 179.3(8) . . . . ?
C52 C53 C54 C55 -3.9(14) . . . . ?
C53 C54 C55 C56 0.9(15) . . . . ?
C54 C55 C56 C51 2.2(14) . . . . ?
C54 C55 C56 C60 -172.1(9) . . . . ?
C52 C51 C56 C55 -2.4(12) . . . . ?
N2 C51 C56 C55 177.0(7) . . . . ?
C52 C51 C56 C60 171.6(8) . . . . ?
N2 C51 C56 C60 -9.0(12) . . . . ?
C53 C52 C57 C59 43.6(11) . . . . ?
C51 C52 C57 C59 -140.9(8) . . . . ?
C53 C52 C57 C58 -80.7(9) . . . . ?
C51 C52 C57 C58 94.8(9) . . . . ?
C55 C56 C60 C61 -66.2(12) . . . . ?
C51 C56 C60 C61 119.8(10) . . . . ?
C55 C56 C60 C62 56.7(12) . . . . ?
C51 C56 C60 C62 -117.3(9) . . . . ?
N4 U2 S2 C111 -132.7(3) . . . . ?
N3 U2 S2 C111 34.2(3) . . . . ?
Cl4 U2 S2 C111 143.0(5) . . . . ?
Cl6 U2 S2 C111 -49.9(2) . . . . ?
Cl5 U2 S2 C111 129.9(2) . . . . ?
N4 U2 S2 C112 -34.0(3) . . . . ?
N3 U2 S2 C112 132.9(3) . . . . ?
Cl4 U2 S2 C112 -118.4(5) . . . . ?
Cl6 U2 S2 C112 48.8(2) . . . . ?
Cl5 U2 S2 C112 -131.4(2) . . . . ?
N4 U2 N3 C104 -22.7(7) . . . . ?
Cl4 U2 N3 C104 152.3(5) . . . . ?
Cl6 U2 N3 C104 59.2(5) . . . . ?
Cl5 U2 N3 C104 -119.6(5) . . . . ?
S2 U2 N3 C104 -39.0(5) . . . . ?
N4 U2 N3 C131 164.0(5) . . . . ?
Cl4 U2 N3 C131 -21.1(6) . . . . ?
Cl6 U2 N3 C131 -114.1(6) . . . . ?
Cl5 U2 N3 C131 67.1(6) . . . . ?
S2 U2 N3 C131 147.7(6) . . . . ?
N3 U2 N4 C105 22.5(6) . . . . ?
Cl4 U2 N4 C105 -152.6(5) . . . . ?
Cl6 U2 N4 C105 -59.9(5) . . . . ?
Cl5 U2 N4 C105 118.8(5) . . . . ?
S2 U2 N4 C105 38.8(4) . . . . ?
N3 U2 N4 C151 -163.2(5) . . . . ?
Cl4 U2 N4 C151 21.7(5) . . . . ?
Cl6 U2 N4 C151 114.5(5) . . . . ?
Cl5 U2 N4 C151 -66.9(5) . . . . ?
S2 U2 N4 C151 -146.9(5) . . . . ?
C110 C101 C102 C103 7.0(11) . . . . ?
C110 C101 C102 C116 -173.6(6) . . . . ?
C101 C102 C103 C104 -4.7(11) . . . . ?
C116 C102 C103 C104 175.8(7) . . . . ?
C102 C103 C104 C111 -3.1(10) . . . . ?
C102 C103 C104 N3 174.7(7) . . . . ?
C131 N3 C104 C111 -156.5(7) . . . . ?
U2 N3 C104 C111 29.8(8) . . . . ?
C131 N3 C104 C103 25.8(10) . . . . ?
U2 N3 C104 C103 -147.9(6) . . . . ?
C151 N4 C105 C112 156.1(7) . . . . ?
U2 N4 C105 C112 -29.5(8) . . . . ?
C151 N4 C105 C106 -25.6(10) . . . . ?
U2 N4 C105 C106 148.7(6) . . . . ?
C112 C105 C106 C107 5.0(10) . . . . ?
N4 C105 C106 C107 -173.3(7) . . . . ?
C105 C106 C107 C108 3.6(11) . . . . ?
C105 C106 C107 C120 -179.7(7) . . . . ?
C106 C107 C108 C113 -8.0(11) . . . . ?
C120 C107 C108 C113 175.3(7) . . . . ?
C102 C101 C110 C111 -1.3(10) . . . . ?
C102 C101 C110 C109 175.2(6) . . . . ?
C115 C109 C110 C101 15.8(9) . . . . ?
C114 C109 C110 C101 -101.2(7) . . . . ?
C113 C109 C110 C101 139.9(6) . . . . ?
C115 C109 C110 C111 -167.9(6) . . . . ?
C114 C109 C110 C111 75.2(7) . . . . ?
C113 C109 C110 C111 -43.8(8) . . . . ?
C103 C104 C111 C110 9.4(10) . . . . ?
N3 C104 C111 C110 -168.6(6) . . . . ?
C103 C104 C111 S2 -169.9(5) . . . . ?
N3 C104 C111 S2 12.2(8) . . . . ?
C101 C110 C111 C104 -7.2(10) . . . . ?
C109 C110 C111 C104 176.2(6) . . . . ?
C101 C110 C111 S2 172.0(5) . . . . ?
C109 C110 C111 S2 -4.6(8) . . . . ?
C112 S2 C111 C104 -136.0(5) . . . . ?
U2 S2 C111 C104 -37.3(5) . . . . ?
C112 S2 C111 C110 44.7(6) . . . . ?
U2 S2 C111 C110 143.5(5) . . . . ?
C106 C105 C112 C113 -10.4(11) . . . . ?
N4 C105 C112 C113 168.1(7) . . . . ?
C106 C105 C112 S2 169.4(5) . . . . ?
N4 C105 C112 S2 -12.2(9) . . . . ?
C111 S2 C112 C105 135.7(6) . . . . ?
U2 S2 C112 C105 36.8(6) . . . . ?
C111 S2 C112 C113 -44.5(6) . . . . ?
U2 S2 C112 C113 -143.4(5) . . . . ?
C107 C108 C113 C112 3.2(11) . . . . ?
C107 C108 C113 C109 -173.9(7) . . . . ?
C105 C112 C113 C108 6.3(11) . . . . ?
S2 C112 C113 C108 -173.4(5) . . . . ?
C105 C112 C113 C109 -176.4(7) . . . . ?
S2 C112 C113 C109 3.9(9) . . . . ?
C115 C109 C113 C108 -14.8(10) . . . . ?
C114 C109 C113 C108 101.5(8) . . . . ?
C110 C109 C113 C108 -139.0(7) . . . . ?
C115 C109 C113 C112 168.2(6) . . . . ?
C114 C109 C113 C112 -75.5(8) . . . . ?
C110 C109 C113 C112 43.9(8) . . . . ?
C103 C102 C116 C118 -5.9(13) . . . . ?
C101 C102 C116 C118 174.7(10) . . . . ?
C103 C102 C116 C119 -132.9(10) . . . . ?
C101 C102 C116 C119 47.7(11) . . . . ?
C103 C102 C116 C117 115.9(10) . . . . ?
C101 C102 C116 C117 -63.5(11) . . . . ?
C108 C107 C120 C122 -135.6(11) . . . . ?
C106 C107 C120 C122 47.7(13) . . . . ?
C108 C107 C120 C123 105.9(11) . . . . ?
C106 C107 C120 C123 -70.7(12) . . . . ?
C108 C107 C120 C121 -12.3(14) . . . . ?
C106 C107 C120 C121 171.0(11) . . . . ?
C104 N3 C131 C132 -92.7(9) . . . . ?
U2 N3 C131 C132 80.8(9) . . . . ?
C104 N3 C131 C136 84.5(9) . . . . ?
U2 N3 C131 C136 -101.9(7) . . . . ?
C136 C131 C132 C133 3.6(13) . . . . ?
N3 C131 C132 C133 -179.2(8) . . . . ?
C136 C131 C132 C140 -171.9(9) . . . . ?
N3 C131 C132 C140 5.3(14) . . . . ?
C131 C132 C133 C134 -0.8(15) . . . . ?
C140 C132 C133 C134 174.9(10) . . . . ?
C132 C133 C134 C135 -2.6(17) . . . . ?
C133 C134 C135 C136 3.3(16) . . . . ?
C134 C135 C136 C131 -0.6(13) . . . . ?
C134 C135 C136 C137 -176.5(9) . . . . ?
C132 C131 C136 C135 -3.0(12) . . . . ?
N3 C131 C136 C135 179.7(7) . . . . ?
C132 C131 C136 C137 172.9(8) . . . . ?
N3 C131 C136 C137 -4.4(11) . . . . ?
C135 C136 C137 C138 -47.8(11) . . . . ?
C131 C136 C137 C138 136.5(8) . . . . ?
C135 C136 C137 C139 76.8(10) . . . . ?
C131 C136 C137 C139 -98.9(9) . . . . ?
C133 C132 C140 C141 70.7(13) . . . . ?
C131 C132 C140 C141 -113.8(11) . . . . ?
C133 C132 C140 C142 -53.7(13) . . . . ?
C131 C132 C140 C142 121.8(10) . . . . ?
C105 N4 C151 C152 -87.9(9) . . . . ?
U2 N4 C151 C152 97.7(8) . . . . ?
C105 N4 C151 C156 92.8(9) . . . . ?
U2 N4 C151 C156 -81.6(7) . . . . ?
C156 C151 C152 C153 6.3(13) . . . . ?
N4 C151 C152 C153 -173.0(8) . . . . ?
C156 C151 C152 C157 -172.9(8) . . . . ?
N4 C151 C152 C157 7.8(12) . . . . ?
C151 C152 C153 C154 -3.0(15) . . . . ?
C157 C152 C153 C154 176.2(10) . . . . ?
C152 C153 C154 C155 -0.1(17) . . . . ?
C153 C154 C155 C156 -0.2(16) . . . . ?
C154 C155 C156 C151 3.4(14) . . . . ?
C154 C155 C156 C160 -173.7(9) . . . . ?
C152 C151 C156 C155 -6.6(12) . . . . ?
N4 C151 C156 C155 172.6(8) . . . . ?
C152 C151 C156 C160 170.5(8) . . . . ?
N4 C151 C156 C160 -10.3(12) . . . . ?
C151 C152 C157 C158 88.2(11) . . . . ?
C153 C152 C157 C158 -91.0(10) . . . . ?
C151 C152 C157 C159 -146.9(8) . . . . ?
C153 C152 C157 C159 33.9(13) . . . . ?
C155 C156 C160 C162 58.4(11) . . . . ?
C151 C156 C160 C162 -118.7(9) . . . . ?
C155 C156 C160 C161 -61.8(11) . . . . ?
C151 C156 C160 C161 121.1(9) . . . . ?
O6K Li1 O1K C1K -7.1(14) . . . . ?
O4K Li1 O1K C1K -139(5) . . . . ?
O5K Li1 O1K C1K 74.1(14) . . . . ?
O3K Li1 O1K C1K -106.6(13) . . . . ?
O2K Li1 O1K C1K 162.9(13) . . . . ?
O6K Li1 O1K C2K -172.4(10) . . . . ?
O4K Li1 O1K C2K 55(6) . . . . ?
O5K Li1 O1K C2K -91.2(11) . . . . ?
O3K Li1 O1K C2K 88.1(10) . . . . ?
O2K Li1 O1K C2K -2.4(10) . . . . ?
O6K Li1 O2K C3K 61(3) . . . . ?
O4K Li1 O2K C3K -148.8(11) . . . . ?
O5K Li1 O2K C3K 120.2(11) . . . . ?
O1K Li1 O2K C3K 23.3(11) . . . . ?
O3K Li1 O2K C3K -71.5(11) . . . . ?
O6K Li1 O2K C4S -160(3) . . . . ?
O4K Li1 O2K C4S -10.7(13) . . . . ?
O5K Li1 O2K C4S -101.6(12) . . . . ?
O1K Li1 O2K C4S 161.4(12) . . . . ?
O3K Li1 O2K C4S 66.6(12) . . . . ?
O6K Li1 O3K C5K -73.1(13) . . . . ?
O4K Li1 O3K C5K -168.4(12) . . . . ?
O5K Li1 O3K C5K -167(4) . . . . ?
O1K Li1 O3K C5K 16.7(14) . . . . ?
O2K Li1 O3K C5K 94.8(12) . . . . ?
O6K Li1 O3K C6K 81.6(10) . . . . ?
O4K Li1 O3K C6K -13.7(9) . . . . ?
O5K Li1 O3K C6K -12(5) . . . . ?
O1K Li1 O3K C6K 171.4(9) . . . . ?
O2K Li1 O3K C6K -110.5(9) . . . . ?
O6K Li1 O4K C7K -105.9(12) . . . . ?
O5K Li1 O4K C7K 172.7(11) . . . . ?
O1K Li1 O4K C7K 26(6) . . . . ?
O3K Li1 O4K C7K -7.7(12) . . . . ?
O2K Li1 O4K C7K 82.3(12) . . . . ?
O6K Li1 O4K C8K 85.2(13) . . . . ?
O5K Li1 O4K C8K 3.8(14) . . . . ?
O1K Li1 O4K C8K -143(5) . . . . ?
O3K Li1 O4K C8K -176.6(12) . . . . ?
O2K Li1 O4K C8K -86.6(13) . . . . ?
O6K Li1 O5K C9K 154.2(14) . . . . ?
O4K Li1 O5K C9K -108.7(15) . . . . ?
O1K Li1 O5K C9K 66.2(16) . . . . ?
O3K Li1 O5K C9K -110(4) . . . . ?
O2K Li1 O5K C9K -11.7(16) . . . . ?
O6K Li1 O5K C10K 18.4(11) . . . . ?
O4K Li1 O5K C10K 115.5(11) . . . . ?
O1K Li1 O5K C10K -69.6(12) . . . . ?
O3K Li1 O5K C10K 114(4) . . . . ?
O2K Li1 O5K C10K -147.5(11) . . . . ?
O4K Li1 O6K C12K 63.7(14) . . . . ?
O5K Li1 O6K C12K 153.5(13) . . . . ?
O1K Li1 O6K C12K -109.4(13) . . . . ?
O3K Li1 O6K C12K -14.5(15) . . . . ?
O2K Li1 O6K C12K -147(3) . . . . ?
O4K Li1 O6K C11K -76.3(12) . . . . ?
O5K Li1 O6K C11K 13.5(12) . . . . ?
O1K Li1 O6K C11K 110.6(11) . . . . ?
O3K Li1 O6K C11K -154.5(11) . . . . ?
O2K Li1 O6K C11K 73(3) . . . . ?
C1K O1K C2K C3K 177.1(13) . . . . ?
Li1 O1K C2K C3K -14.7(16) . . . . ?
C4S O2K C3K C2K 178.7(13) . . . . ?
Li1 O2K C3K C2K -38.5(17) . . . . ?
O1K C2K C3K O2K 37(2) . . . . ?
C5K O3K C6K C7K -170.5(13) . . . . ?
Li1 O3K C6K C7K 31.6(14) . . . . ?
C8K O4K C7K C6K -161.0(13) . . . . ?
Li1 O4K C7K C6K 28.0(17) . . . . ?
O3K C6K C7K O4K -38.7(17) . . . . ?
C9K O5K C10K C11K 174.1(14) . . . . ?
Li1 O5K C10K C11K -41.2(16) . . . . ?
C12K O6K C11K C10K 174.6(13) . . . . ?
Li1 O6K C11K C10K -37.4(16) . . . . ?
O5K C10K C11K O6K 52.2(18) . . . . ?
C25S O13S C26S C27S -172.4(15) . . . . ?
O13S C26S C27S O14S -71.5(18) . . . . ?
C26S C27S O14S C28S 178.8(14) . . . . ?
C29S O15S C30S C31S 83(3) . . . . ?
O15S C30S C31S O16S 78.4(19) . . . . ?
C30S C31S O16S C32S 149.5(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.754
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.119

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.234 0.014 0.746 436 179 ' '
2 0.234 0.986 0.254 436 182 ' '
3 0.131 0.191 0.669 10 1 ' '
4 0.868 0.809 0.331 10 1 ' '
_platon_squeeze_details          
;
The cation [Li(C4H10O2)3] was extremely disordered and could not be
modelled in an acceptable way. The program SQUEEZE was used to remove
it from the lattice, leaving an exceptionally large void.
;
# start Validation Reply Form

_vrf_CHEMW03_terry1_0m           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The SQUEEZED Li(C4H10O2)3 is included in the full formula weight.
;
_vrf_PLAT201_terry1_0m           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 12
RESPONSE: The disordered t-butyl groups as well as the DME in the lattice
were treated as isotropic groups.
;
_vrf_PLAT242_terry1_0m           
;
PROBLEM: Check Low Ueq as Compared to Neighbors for Li1
RESPONSE: Li1 is surrounded by three DME solvent molecules that have
large thermal parameters.
;
_vrf_PLAT413_terry1_0m           
;
PROBLEM: Short Inter XH3 .. XHn H2KB .. H29D .. 1.82 Ang.
RESPONSE: This short interaction is due to diffuse DME solvent.
;
_vrf_PLAT043_terry1_0m           
;
PROBLEM: Check Reported Molecular Weight ................ 2797.69
RESPONSE: The SQUEEZED Li(C4H10O2)3 is included in the full formula weight.
;
_vrf_PLAT044_terry1_0m           
;
PROBLEM: Calculated and Reported Dx Differ .............. ?
RESPONSE: The SQUEEZED Li(C4H10O2)3 is included in the full formula weight.
;

data_bala27_0m
_database_code_depnum_ccdc_archive 'CCDC 865511'
#TrackingRef '- 5 XA2 U(III).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H72 Cl N2 O3 U 4.5[C7 H8]'
_chemical_formula_sum            'C82.50 H108 Cl N2 O3 U'
_chemical_formula_weight         1449.19

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.402(2)
_cell_length_b                   15.964(2)
_cell_length_c                   29.638(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.854(3)
_cell_angle_gamma                90.00
_cell_volume                     6789.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5694
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      20.92

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.101
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63593
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11944
_reflns_number_gt                7060
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The unit cell (Z = 4) contains 14 toluene molecules which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON (note: the unit cell also contains 4
toluene molecules which were refined successfully)

SQUEEZE RESULTS (APPENDED TO CIF)
Note: Data are Listed for all Voids in the P1 Unit Cell
i.e. Centre of Gravity, Solvent Accessible Volume,
Recovered number of Electrons in the Void and
Details about the Squeezed Material
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         11944
_refine_ls_number_parameters     584
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2135
_refine_ls_wR_factor_gt          0.1973
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.46339(3) 0.65927(2) 0.810671(15) 0.0423(2) Uani 1 1 d . . .
Cl4 Cl 0.4220(2) 0.77043(16) 0.74383(11) 0.0537(8) Uani 1 1 d . . .
O1 O 0.4372(4) 0.7851(3) 0.8596(2) 0.0352(17) Uani 1 1 d . . .
O2 O 0.5218(5) 0.5072(4) 0.8214(3) 0.059(2) Uani 1 1 d . . .
O3 O 0.4315(5) 0.5539(4) 0.7418(3) 0.0460(19) Uani 1 1 d . . .
N1 N 0.3319(5) 0.6558(4) 0.8519(3) 0.039(2) Uani 1 1 d . . .
N2 N 0.5985(5) 0.7269(4) 0.8438(3) 0.039(2) Uani 1 1 d . . .
C1 C 0.2474(7) 0.8649(5) 0.9218(4) 0.041(3) Uani 1 1 d . . .
H1 H 0.2311 0.9130 0.9383 0.049 Uiso 1 1 calc R . .
C2 C 0.1851(5) 0.8001(6) 0.9177(4) 0.047(3) Uani 1 1 d D A .
C3 C 0.2134(7) 0.7275(6) 0.8949(4) 0.048(3) Uani 1 1 d . . .
H3 H 0.1731 0.6802 0.8927 0.058 Uiso 1 1 calc R . .
C4 C 0.2984(7) 0.7229(6) 0.8755(4) 0.039(3) Uani 1 1 d . . .
C5 C 0.5977(6) 0.8065(5) 0.8651(4) 0.034(2) Uani 1 1 d . . .
C6 C 0.6758(7) 0.8534(6) 0.8786(4) 0.043(3) Uani 1 1 d . . .
H6 H 0.7360 0.8337 0.8730 0.052 Uiso 1 1 calc R . .
C7 C 0.6657(7) 0.9308(6) 0.9007(4) 0.037(3) Uani 1 1 d . . .
C8 C 0.5767(6) 0.9566(5) 0.9094(3) 0.033(2) Uani 1 1 d . . .
H8 H 0.5710 1.0080 0.9251 0.039 Uiso 1 1 calc R . .
C9 C 0.4002(6) 0.9400(6) 0.9049(4) 0.035(3) Uani 1 1 d . . .
C10 C 0.3321(6) 0.8649(5) 0.9036(4) 0.030(2) Uani 1 1 d . . .
C11 C 0.3550(6) 0.7941(6) 0.8808(4) 0.034(2) Uani 1 1 d U . .
C12 C 0.5111(7) 0.8377(5) 0.8738(4) 0.038(2) Uani 1 1 d . . .
C13 C 0.4956(7) 0.9121(6) 0.8968(3) 0.034(2) Uani 1 1 d . . .
C14 C 0.3622(7) 1.0023(6) 0.8675(4) 0.042(3) Uani 1 1 d . . .
H14A H 0.3541 0.9731 0.8384 0.063 Uiso 1 1 calc R . .
H14B H 0.4065 1.0485 0.8655 0.063 Uiso 1 1 calc R . .
H14C H 0.3021 1.0246 0.8751 0.063 Uiso 1 1 calc R . .
C15 C 0.4008(7) 0.9839(6) 0.9506(4) 0.045(3) Uani 1 1 d . . .
H15A H 0.4350 1.0369 0.9495 0.067 Uiso 1 1 calc R . .
H15B H 0.4313 0.9479 0.9742 0.067 Uiso 1 1 calc R . .
H15C H 0.3366 0.9952 0.9574 0.067 Uiso 1 1 calc R . .
C16 C 0.0960(7) 0.7990(5) 0.9403(4) 0.079(3) Uani 1 1 d DU . .
C17A C 0.0933(14) 0.7323(13) 0.9765(7) 0.093(5) Uani 0.62(3) 1 d PDU A 1
H97A H 0.0337 0.7353 0.9901 0.140 Uiso 0.62(3) 1 calc PR A 1
H97B H 0.1445 0.7416 1.0000 0.140 Uiso 0.62(3) 1 calc PR A 1
H97C H 0.1000 0.6769 0.9629 0.140 Uiso 0.62(3) 1 calc PR A 1
C18A C 0.0126(8) 0.7775(14) 0.9057(5) 0.087(5) Uani 0.62(3) 1 d PDU A 1
H98A H -0.0452 0.7783 0.9209 0.131 Uiso 0.62(3) 1 calc PR A 1
H98B H 0.0216 0.7217 0.8931 0.131 Uiso 0.62(3) 1 calc PR A 1
H98C H 0.0085 0.8190 0.8812 0.131 Uiso 0.62(3) 1 calc PRD A 1
C19A C 0.0715(12) 0.8830(9) 0.9605(8) 0.071(5) Uani 0.62(3) 1 d PDU A 1
H99A H 0.1285 0.9104 0.9735 0.106 Uiso 0.62(3) 1 calc PR A 1
H99B H 0.0293 0.8740 0.9843 0.106 Uiso 0.62(3) 1 calc PR A 1
H99C H 0.0409 0.9186 0.9367 0.106 Uiso 0.62(3) 1 calc PR A 1
C17B C 0.1164(18) 0.765(2) 0.9898(6) 0.086(5) Uani 0.38(3) 1 d PDU A 2
H97D H 0.0585 0.7645 1.0050 0.129 Uiso 0.38(3) 1 calc PR A 2
H97E H 0.1620 0.8014 1.0066 0.129 Uiso 0.38(3) 1 calc PR A 2
H97F H 0.1413 0.7080 0.9889 0.129 Uiso 0.38(3) 1 calc PR A 2
C18B C 0.0223(13) 0.742(2) 0.9168(11) 0.085(5) Uani 0.38(3) 1 d PDU A 2
H98D H -0.0350 0.7459 0.9324 0.127 Uiso 0.38(3) 1 calc PR A 2
H98E H 0.0448 0.6845 0.9176 0.127 Uiso 0.38(3) 1 calc PR A 2
H98F H 0.0093 0.7603 0.8852 0.127 Uiso 0.38(3) 1 calc PR A 2
C19B C 0.0572(18) 0.8878(10) 0.9460(13) 0.073(5) Uani 0.38(3) 1 d PDU A 2
H99D H -0.0018 0.8844 0.9602 0.110 Uiso 0.38(3) 1 calc PR A 2
H99E H 0.0465 0.9146 0.9163 0.110 Uiso 0.38(3) 1 calc PR A 2
H99F H 0.1020 0.9209 0.9653 0.110 Uiso 0.38(3) 1 calc PR A 2
C20 C 0.7541(7) 0.9795(6) 0.9176(4) 0.050(3) Uani 1 1 d . . .
C21 C 0.8019(9) 0.9365(8) 0.9602(5) 0.063(4) Uani 1 1 d . . .
H21A H 0.8586 0.9673 0.9706 0.094 Uiso 1 1 calc R . .
H21B H 0.8182 0.8788 0.9528 0.094 Uiso 1 1 calc R . .
H21C H 0.7592 0.9360 0.9843 0.094 Uiso 1 1 calc R . .
C22 C 0.7328(8) 1.0699(6) 0.9299(5) 0.065(4) Uani 1 1 d . . .
H22A H 0.7913 1.1009 0.9359 0.097 Uiso 1 1 calc R . .
H22B H 0.6982 1.0707 0.9569 0.097 Uiso 1 1 calc R . .
H22C H 0.6953 1.0962 0.9046 0.097 Uiso 1 1 calc R . .
C23 C 0.8246(8) 0.9796(9) 0.8824(5) 0.070(4) Uani 1 1 d . . .
H23A H 0.8802 1.0107 0.8940 0.104 Uiso 1 1 calc R . .
H23B H 0.7972 1.0063 0.8546 0.104 Uiso 1 1 calc R . .
H23C H 0.8419 0.9218 0.8757 0.104 Uiso 1 1 calc R . .
C30 C 0.6879(7) 0.6894(6) 0.8431(4) 0.044(3) Uani 1 1 d . . .
C31 C 0.7276(8) 0.6820(6) 0.8017(5) 0.051(3) Uani 1 1 d . . .
C32 C 0.8102(8) 0.6363(8) 0.8007(5) 0.067(4) Uani 1 1 d . . .
H32 H 0.8369 0.6292 0.7727 0.081 Uiso 1 1 calc R . .
C33 C 0.8539(9) 0.6011(7) 0.8395(6) 0.069(4) Uani 1 1 d . . .
H33 H 0.9103 0.5706 0.8381 0.083 Uiso 1 1 calc R . .
C34 C 0.8163(8) 0.6101(7) 0.8790(5) 0.057(3) Uani 1 1 d . . .
H34 H 0.8468 0.5855 0.9054 0.069 Uiso 1 1 calc R . .
C35 C 0.7341(7) 0.6543(6) 0.8827(4) 0.048(3) Uani 1 1 d . . .
C36 C 0.6859(8) 0.7214(8) 0.7593(5) 0.066(4) Uani 1 1 d . . .
H36 H 0.6278 0.7499 0.7675 0.079 Uiso 1 1 calc R . .
C37 C 0.6552(11) 0.6615(9) 0.7205(6) 0.090(5) Uani 1 1 d . . .
H37A H 0.5918 0.6417 0.7240 0.135 Uiso 1 1 calc R . .
H37B H 0.6978 0.6135 0.7211 0.135 Uiso 1 1 calc R . .
H37C H 0.6565 0.6909 0.6915 0.135 Uiso 1 1 calc R . .
C38 C 0.7477(10) 0.7906(9) 0.7421(6) 0.086(5) Uani 1 1 d . . .
H38A H 0.8090 0.7674 0.7371 0.130 Uiso 1 1 calc R . .
H38B H 0.7550 0.8356 0.7646 0.130 Uiso 1 1 calc R . .
H38C H 0.7186 0.8131 0.7136 0.130 Uiso 1 1 calc R . .
C39 C 0.6887(9) 0.6608(7) 0.9275(5) 0.064(4) Uani 1 1 d . . .
H39 H 0.6478 0.7115 0.9262 0.077 Uiso 1 1 calc R . .
C40 C 0.6280(11) 0.5835(9) 0.9345(5) 0.089(5) Uani 1 1 d . . .
H40A H 0.6666 0.5330 0.9346 0.134 Uiso 1 1 calc R . .
H40B H 0.5783 0.5800 0.9099 0.134 Uiso 1 1 calc R . .
H40C H 0.6005 0.5884 0.9635 0.134 Uiso 1 1 calc R . .
C41 C 0.7608(11) 0.6691(8) 0.9686(6) 0.084(5) Uani 1 1 d . . .
H41A H 0.8044 0.7145 0.9633 0.126 Uiso 1 1 calc R . .
H41B H 0.7953 0.6164 0.9731 0.126 Uiso 1 1 calc R . .
H41C H 0.7288 0.6816 0.9957 0.126 Uiso 1 1 calc R . .
C50 C 0.2780(7) 0.5803(6) 0.8505(4) 0.048(3) Uani 1 1 d U . .
C51 C 0.2083(8) 0.5695(7) 0.8164(5) 0.063(3) Uani 1 1 d U . .
C55 C 0.3050(8) 0.5175(6) 0.8836(4) 0.050(3) Uani 1 1 d U . .
C52 C 0.1602(9) 0.4919(8) 0.8130(5) 0.069(3) Uani 1 1 d U . .
H52 H 0.1119 0.4828 0.7896 0.083 Uiso 1 1 calc R . .
C53 C 0.1848(10) 0.4298(8) 0.8442(5) 0.071(4) Uani 1 1 d U . .
H53 H 0.1522 0.3780 0.8421 0.085 Uiso 1 1 calc R . .
C54 C 0.2534(9) 0.4401(7) 0.8777(5) 0.063(3) Uani 1 1 d U . .
H54 H 0.2683 0.3950 0.8980 0.075 Uiso 1 1 calc R . .
C56 C 0.1752(9) 0.6351(8) 0.7809(6) 0.072(4) Uani 1 1 d . . .
H56 H 0.2128 0.6866 0.7886 0.086 Uiso 1 1 calc R . .
C57 C 0.0744(9) 0.6594(9) 0.7844(6) 0.091(5) Uani 1 1 d . . .
H57A H 0.0344 0.6105 0.7779 0.136 Uiso 1 1 calc R . .
H57B H 0.0570 0.7039 0.7625 0.136 Uiso 1 1 calc R . .
H57C H 0.0665 0.6795 0.8151 0.136 Uiso 1 1 calc R . .
C58 C 0.1920(11) 0.6135(10) 0.7336(6) 0.091(5) Uani 1 1 d . . .
H58A H 0.1703 0.6594 0.7135 0.136 Uiso 1 1 calc R . .
H58B H 0.1579 0.5622 0.7246 0.136 Uiso 1 1 calc R . .
H58C H 0.2588 0.6046 0.7315 0.136 Uiso 1 1 calc R . .
C59 C 0.3731(11) 0.5324(9) 0.9218(5) 0.078(4) Uani 1 1 d U . .
H59 H 0.4137 0.5803 0.9142 0.094 Uiso 1 1 calc R . .
C60 C 0.3257(11) 0.5549(8) 0.9633(5) 0.082(5) Uani 1 1 d . . .
H60A H 0.2948 0.5052 0.9744 0.123 Uiso 1 1 calc R . .
H60B H 0.2793 0.5987 0.9558 0.123 Uiso 1 1 calc R . .
H60C H 0.3721 0.5755 0.9868 0.123 Uiso 1 1 calc R . .
C61 C 0.4359(10) 0.4543(7) 0.9330(5) 0.073(4) Uani 1 1 d . . .
H61A H 0.4563 0.4309 0.9049 0.110 Uiso 1 1 calc R . .
H61B H 0.4004 0.4119 0.9482 0.110 Uiso 1 1 calc R . .
H61C H 0.4905 0.4709 0.9530 0.110 Uiso 1 1 calc R . .
C70 C 0.4525(9) 0.4649(7) 0.7498(5) 0.070(4) Uani 1 1 d . . .
H70A H 0.4032 0.4294 0.7343 0.084 Uiso 1 1 calc R . .
H70B H 0.5129 0.4501 0.7383 0.084 Uiso 1 1 calc R . .
C71 C 0.4564(8) 0.4525(6) 0.7986(4) 0.052(3) Uani 1 1 d U . .
H71A H 0.3940 0.4628 0.8092 0.062 Uiso 1 1 calc R . .
H71B H 0.4739 0.3938 0.8059 0.062 Uiso 1 1 calc R . .
C72 C 0.4195(8) 0.5733(8) 0.6942(5) 0.070(4) Uani 1 1 d . . .
H72A H 0.3671 0.5410 0.6799 0.106 Uiso 1 1 calc R . .
H72B H 0.4764 0.5588 0.6800 0.106 Uiso 1 1 calc R . .
H72C H 0.4069 0.6333 0.6902 0.106 Uiso 1 1 calc R . .
C73 C 0.6161(8) 0.4768(7) 0.8238(5) 0.072(4) Uani 1 1 d . . .
H73A H 0.6402 0.4816 0.7940 0.108 Uiso 1 1 calc R . .
H73B H 0.6175 0.4180 0.8333 0.108 Uiso 1 1 calc R . .
H73C H 0.6550 0.5101 0.8458 0.108 Uiso 1 1 calc R . .
C401 C 0.1942(9) 0.8791(11) 0.7643(6) 0.180(6) Uiso 1 1 d GDU . .
H401 H 0.2595 0.8720 0.7633 0.216 Uiso 1 1 calc R . .
C402 C 0.1577(13) 0.8965(11) 0.8052(5) 0.185(6) Uiso 1 1 d GU . .
H402 H 0.1980 0.9012 0.8322 0.222 Uiso 1 1 calc R . .
C403 C 0.0622(14) 0.9070(10) 0.8067(5) 0.195(6) Uiso 1 1 d GU . .
H403 H 0.0372 0.9189 0.8346 0.234 Uiso 1 1 calc RD . .
C404 C 0.0032(9) 0.9001(10) 0.7672(7) 0.192(6) Uiso 1 1 d GU . .
H404 H -0.0621 0.9072 0.7682 0.230 Uiso 1 1 calc R . .
C405 C 0.0398(10) 0.8827(11) 0.7263(5) 0.183(6) Uiso 1 1 d GDU . .
H405 H -0.0005 0.8779 0.6994 0.220 Uiso 1 1 calc R . .
C406 C 0.1353(11) 0.8722(11) 0.7249(5) 0.178(5) Uiso 1 1 d GDU . .
C407 C 0.1704(15) 0.8508(14) 0.6801(6) 0.173(8) Uiso 1 1 d DU . .
H40D H 0.2382 0.8442 0.6838 0.259 Uiso 1 1 calc R . .
H40E H 0.1541 0.8959 0.6584 0.259 Uiso 1 1 calc R . .
H40F H 0.1417 0.7984 0.6688 0.259 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11

_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.0447(3) 0.0181(2) 0.0675(4) -0.0068(2) 0.0253(2) -0.00250(18)
Cl4 0.069(2) 0.0311(14) 0.064(2) 0.0016(13) 0.0194(16) -0.0063(13)
O1 0.037(4) 0.016(3) 0.056(5) -0.004(3) 0.022(3) 0.000(3)
O2 0.056(5) 0.019(4) 0.104(7) 0.001(4) 0.031(5) 0.011(3)
O3 0.048(5) 0.024(3) 0.068(6) -0.017(4) 0.015(4) -0.002(3)
N1 0.036(4) 0.015(4) 0.070(6) -0.008(4) 0.021(4) -0.003(3)
N2 0.036(5) 0.018(4) 0.064(6) -0.007(4) 0.019(4) 0.004(3)
C1 0.043(6) 0.019(4) 0.063(8) -0.004(5) 0.025(6) 0.010(4)
C2 0.041(6) 0.034(5) 0.070(9) -0.007(6) 0.024(6) -0.007(5)
C3 0.040(6) 0.023(5) 0.088(9) -0.009(5) 0.033(6) -0.005(4)
C4 0.042(6) 0.021(5) 0.055(8) 0.001(5) 0.021(5) -0.004(4)
C5 0.035(6) 0.013(4) 0.055(7) 0.004(4) 0.011(5) 0.005(4)
C6 0.043(6) 0.027(5) 0.061(8) 0.000(5) 0.011(6) -0.004(5)
C7 0.031(6) 0.024(5) 0.056(8) 0.009(5) 0.004(5) -0.003(4)
C8 0.037(6) 0.016(4) 0.045(7) 0.000(4) 0.006(5) 0.008(4)
C9 0.027(5) 0.024(5) 0.055(7) -0.010(5) 0.008(5) -0.005(4)
C10 0.033(5) 0.016(4) 0.045(7) 0.001(4) 0.014(5) -0.004(4)
C11 0.019(4) 0.032(5) 0.052(6) -0.005(4) 0.014(4) 0.006(4)
C12 0.044(6) 0.018(4) 0.054(7) -0.002(5) 0.013(5) -0.008(5)
C13 0.043(6) 0.024(5) 0.036(7) 0.006(4) 0.010(5) -0.002(4)
C14 0.039(6) 0.023(5) 0.064(8) 0.003(5) 0.008(5) 0.012(4)
C15 0.045(6) 0.032(5) 0.058(8) -0.020(5) 0.011(6) 0.007(5)
C16 0.048(5) 0.054(6) 0.141(10) -0.030(6) 0.047(6) -0.013(5)
C17A 0.069(8) 0.064(9) 0.154(12) -0.014(8) 0.058(8) -0.008(8)
C18A 0.052(7) 0.064(9) 0.152(11) -0.049(8) 0.045(8) -0.009(7)
C19A 0.037(7) 0.054(7) 0.126(11) -0.036(8) 0.035(8) -0.003(6)
C17B 0.060(9) 0.055(9) 0.149(12) -0.021(9) 0.053(9) -0.017(8)
C18B 0.053(8) 0.057(9) 0.150(12) -0.043(9) 0.046(8) -0.012(8)
C19B 0.040(8) 0.055(8) 0.130(12) -0.035(8) 0.038(8) -0.004(7)
C20 0.035(6) 0.024(5) 0.093(10) -0.008(6) 0.019(6) -0.003(5)
C21 0.059(8) 0.054(7) 0.074(10) -0.003(7) 0.003(7) -0.002(6)
C22 0.033(6) 0.034(6) 0.126(13) -0.019(7) 0.002(7) -0.014(5)
C23 0.055(8) 0.082(9) 0.073(10) -0.013(8) 0.013(7) -0.016(7)
C30 0.028(6) 0.028(5) 0.077(9) 0.000(6) 0.022(6) 0.008(4)
C31 0.042(7) 0.031(6) 0.082(10) -0.003(6) 0.022(7) 0.003(5)
C32 0.043(7) 0.075(9) 0.089(11) -0.021(8) 0.039(7) 0.013(6)
C33 0.048(8) 0.048(7) 0.117(13) 0.009(8) 0.033(9) 0.018(6)
C34 0.047(7) 0.043(7) 0.086(10) 0.010(6) 0.030(7) 0.007(5)
C35 0.041(6) 0.028(5) 0.078(9) 0.005(6) 0.019(6) -0.002(5)
C36 0.035(7) 0.063(8) 0.104(12) -0.006(8) 0.029(7) 0.002(6)
C37 0.094(11) 0.083(11) 0.099(13) -0.020(10) 0.034(10) 0.019(9)
C38 0.068(9) 0.075(10) 0.121(14) 0.008(10) 0.038(9) 0.003(8)
C39 0.064(8) 0.044(7) 0.085(10) 0.015(7) 0.018(8) 0.012(6)
C40 0.102(12) 0.082(11) 0.089(12) 0.001(9) 0.036(10) -0.033(9)
C41 0.091(11) 0.046(8) 0.118(14) 0.002(8) 0.027(10) 0.011(7)
C50 0.041(6) 0.035(5) 0.072(8) -0.008(5) 0.032(5) -0.013(5)
C51 0.043(7) 0.043(6) 0.106(10) -0.014(6) 0.023(6) -0.006(5)
C55 0.048(5) 0.029(4) 0.079(7) -0.004(4) 0.040(5) -0.004(4)
C52 0.063(8) 0.062(7) 0.086(10) -0.018(6) 0.026(6) -0.028(6)
C53 0.086(10) 0.042(6) 0.087(11) -0.015(6) 0.024(7) -0.014(6)
C54 0.064(6) 0.042(5) 0.087(7) -0.009(5) 0.034(5) -0.015(5)
C56 0.053(8) 0.058(8) 0.107(13) -0.008(8) 0.023(8) -0.022(6)
C57 0.052(8) 0.092(11) 0.128(15) -0.040(10) 0.001(9) 0.006(8)
C58 0.078(11) 0.094(12) 0.104(14) 0.005(10) 0.026(10) 0.001(9)
C59 0.103(8) 0.055(6) 0.079(8) 0.018(6) 0.021(7) 0.004(6)
C60 0.119(13) 0.041(7) 0.084(12) -0.008(7) -0.004(10) 0.013(8)
C61 0.090(10) 0.045(7) 0.088(11) 0.029(7) 0.024(8) 0.008(7)
C70 0.077(9) 0.040(7) 0.100(12) -0.020(7) 0.045(8) 0.002(6)
C71 0.053(6) 0.027(5) 0.077(8) -0.017(5) 0.016(6) -0.005(4)
C72 0.050(8) 0.052(7) 0.115(14) -0.023(8) 0.036(8) -0.004(6)
C73 0.060(8) 0.037(6) 0.123(13) -0.014(7) 0.026(8) 0.011(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.340(8) . ?
U1 N2 2.364(8) . ?
U1 O1 2.523(6) . ?
U1 O2 2.580(6) . ?
U1 O3 2.655(7) . ?
U1 Cl4 2.689(3) . ?
O1 C12 1.393(11) . ?
O1 C11 1.395(10) . ?
O2 C71 1.414(13) . ?
O2 C73 1.438(13) . ?
O3 C72 1.441(16) . ?
O3 C70 1.468(13) . ?
N1 C4 1.387(11) . ?
N1 C50 1.432(12) . ?
N2 C5 1.419(11) . ?
N2 C30 1.423(12) . ?
C1 C2 1.368(13) . ?
C1 C10 1.375(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.420(12) . ?
C2 C16 1.496(11) . ?
C3 C4 1.397(13) . ?
C3 H3 0.9500 . ?
C4 C11 1.400(13) . ?
C5 C6 1.383(14) . ?
C5 C12 1.387(13) . ?
C6 C7 1.412(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(13) . ?
C7 C20 1.539(14) . ?
C8 C13 1.391(13) . ?
C8 H8 0.9500 . ?
C9 C13 1.484(13) . ?
C9 C15 1.523(14) . ?
C9 C10 1.546(12) . ?
C9 C14 1.553(14) . ?
C10 C11 1.373(13) . ?
C12 C13 1.397(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17A 1.516(9) . ?
C16 C18B 1.518(10) . ?
C16 C19A 1.522(9) . ?
C16 C19B 1.538(10) . ?
C16 C18A 1.551(9) . ?
C16 C17B 1.570(10) . ?
C17A H97A 0.9800 . ?
C17A H97B 0.9800 . ?
C17A H97C 0.9800 . ?
C18A H98A 0.9800 . ?
C18A H98B 0.9800 . ?
C18A H98C 0.9800 . ?
C19A H99A 0.9800 . ?
C19A H99B 0.9800 . ?
C19A H99C 0.9800 . ?
C17B H97D 0.9800 . ?
C17B H97E 0.9800 . ?
C17B H97F 0.9800 . ?
C18B H98D 0.9800 . ?
C18B H98E 0.9800 . ?
C18B H98F 0.9800 . ?
C19B H99D 0.9800 . ?
C19B H99E 0.9800 . ?
C19B H99F 0.9800 . ?
C20 C23 1.518(16) . ?
C20 C22 1.526(14) . ?
C20 C21 1.546(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.401(16) . ?
C30 C35 1.416(17) . ?
C31 C32 1.398(16) . ?
C31 C36 1.485(18) . ?
C32 C33 1.383(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.338(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(15) . ?
C34 H34 0.9500 . ?
C35 C39 1.531(17) . ?
C36 C38 1.533(17) . ?
C36 C37 1.532(19) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.536(17) . ?
C39 C41 1.54(2) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 C51 1.373(18) . ?
C50 C55 1.433(16) . ?
C51 C52 1.419(15) . ?
C51 C56 1.53(2) . ?
C55 C54 1.446(15) . ?
C55 C59 1.453(19) . ?
C52 C53 1.383(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.351(18) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 C58 1.48(2) . ?
C56 C57 1.516(18) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.499(19) . ?
C59 C61 1.561(17) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 C71 1.455(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C401 H401 0.9500 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 C407 1.499(10) . ?
C407 H40D 0.9800 . ?
C407 H40E 0.9800 . ?
C407 H40F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 N2 117.9(3) . . ?
N1 U1 O1 63.4(2) . . ?
N2 U1 O1 63.6(2) . . ?
N1 U1 O2 100.6(2) . . ?
N2 U1 O2 97.5(3) . . ?
O1 U1 O2 137.8(3) . . ?
N1 U1 O3 107.0(3) . . ?
N2 U1 O3 133.7(2) . . ?
O1 U1 O3 157.1(2) . . ?
O2 U1 O3 62.1(3) . . ?
N1 U1 Cl4 105.2(2) . . ?
N2 U1 Cl4 97.3(2) . . ?
O1 U1 Cl4 82.14(17) . . ?
O2 U1 Cl4 139.6(2) . . ?
O3 U1 Cl4 80.70(18) . . ?
C12 O1 C11 117.2(7) . . ?
C12 O1 U1 120.5(5) . . ?
C11 O1 U1 121.0(5) . . ?
C71 O2 C73 113.9(8) . . ?
C71 O2 U1 108.9(6) . . ?
C73 O2 U1 128.4(6) . . ?
C72 O3 C70 111.9(9) . . ?
C72 O3 U1 128.0(6) . . ?
C70 O3 U1 118.0(8) . . ?
C4 N1 C50 116.9(8) . . ?
C4 N1 U1 125.2(6) . . ?
C50 N1 U1 117.7(6) . . ?
C5 N2 C30 115.1(8) . . ?
C5 N2 U1 123.8(6) . . ?
C30 N2 U1 121.0(6) . . ?
C2 C1 C10 124.2(8) . . ?
C2 C1 H1 117.9 . . ?
C10 C1 H1 117.9 . . ?
C1 C2 C3 116.6(7) . . ?
C1 C2 C16 123.4(7) . . ?
C3 C2 C16 119.7(7) . . ?
C4 C3 C2 122.4(8) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N1 C4 C3 127.0(8) . . ?
N1 C4 C11 117.3(8) . . ?
C3 C4 C11 115.7(8) . . ?
C6 C5 C12 118.3(9) . . ?
C6 C5 N2 125.2(8) . . ?
C12 C5 N2 116.4(8) . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 118.6(9) . . ?
C8 C7 C20 122.7(9) . . ?
C6 C7 C20 118.6(9) . . ?
C7 C8 C13 124.4(9) . . ?
C7 C8 H8 117.8 . . ?
C13 C8 H8 117.8 . . ?
C13 C9 C15 110.2(8) . . ?
C13 C9 C10 110.9(7) . . ?
C15 C9 C10 109.6(8) . . ?
C13 C9 C14 110.6(8) . . ?
C15 C9 C14 108.3(8) . . ?
C10 C9 C14 107.2(8) . . ?
C11 C10 C1 116.8(8) . . ?
C11 C10 C9 118.2(8) . . ?
C1 C10 C9 124.9(8) . . ?
C10 C11 O1 123.7(8) . . ?
C10 C11 C4 124.3(8) . . ?
O1 C11 C4 112.0(8) . . ?
C5 C12 O1 113.8(8) . . ?
C5 C12 C13 125.4(9) . . ?
O1 C12 C13 120.7(8) . . ?
C8 C13 C12 113.6(9) . . ?
C8 C13 C9 124.9(8) . . ?
C12 C13 C9 121.5(9) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 C17A 113.5(8) . . ?
C2 C16 C18B 113.3(9) . . ?
C17A C16 C18B 81.2(14) . . ?
C2 C16 C19A 113.7(8) . . ?
C17A C16 C19A 108.6(10) . . ?
C18B C16 C19A 121.9(15) . . ?
C2 C16 C19B 111.9(9) . . ?
C17A C16 C19B 122.5(14) . . ?
C18B C16 C19B 110.6(10) . . ?
C2 C16 C18A 110.7(8) . . ?
C17A C16 C18A 104.3(9) . . ?
C19A C16 C18A 105.2(9) . . ?
C19B C16 C18A 90.5(14) . . ?
C2 C16 C17B 108.8(9) . . ?
C18B C16 C17B 106.9(10) . . ?
C19A C16 C17B 88.1(14) . . ?
C19B C16 C17B 104.8(10) . . ?
C18A C16 C17B 127.9(14) . . ?
C16 C17A H97A 109.5 . . ?
C16 C17A H97B 109.5 . . ?
H97A C17A H97B 109.5 . . ?
C16 C17A H97C 109.5 . . ?
H97A C17A H97C 109.5 . . ?
H97B C17A H97C 109.5 . . ?
C16 C18A H98A 109.5 . . ?
C16 C18A H98B 109.5 . . ?
H98A C18A H98B 109.5 . . ?
C16 C18A H98C 109.5 . . ?
H98A C18A H98C 109.5 . . ?
H98B C18A H98C 109.5 . . ?
C16 C19A H99A 109.5 . . ?
C16 C19A H99B 109.5 . . ?
H99A C19A H99B 109.5 . . ?
C16 C19A H99C 109.5 . . ?
H99A C19A H99C 109.5 . . ?
H99B C19A H99C 109.5 . . ?
C16 C17B H97D 109.5 . . ?
C16 C17B H97E 109.5 . . ?
H97D C17B H97E 109.5 . . ?
C16 C17B H97F 109.5 . . ?
H97D C17B H97F 109.5 . . ?
H97E C17B H97F 109.5 . . ?
C16 C18B H98D 109.5 . . ?
C16 C18B H98E 109.5 . . ?
H98D C18B H98E 109.5 . . ?
C16 C18B H98F 109.5 . . ?
H98D C18B H98F 109.5 . . ?
H98E C18B H98F 109.5 . . ?
C16 C19B H99D 109.5 . . ?
C16 C19B H99E 109.5 . . ?
H99D C19B H99E 109.5 . . ?
C16 C19B H99F 109.5 . . ?
H99D C19B H99F 109.5 . . ?
H99E C19B H99F 109.5 . . ?
C23 C20 C22 108.8(10) . . ?
C23 C20 C7 111.0(10) . . ?
C22 C20 C7 112.2(8) . . ?
C23 C20 C21 106.6(10) . . ?
C22 C20 C21 108.1(11) . . ?
C7 C20 C21 109.9(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C30 C35 119.7(9) . . ?
C31 C30 N2 119.0(11) . . ?
C35 C30 N2 121.1(10) . . ?
C32 C31 C30 118.3(12) . . ?
C32 C31 C36 119.2(12) . . ?
C30 C31 C36 122.6(10) . . ?
C33 C32 C31 121.5(12) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.6(11) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 122.4(13) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C30 118.5(11) . . ?
C34 C35 C39 122.2(12) . . ?
C30 C35 C39 119.1(9) . . ?
C31 C36 C38 112.5(11) . . ?
C31 C36 C37 116.1(11) . . ?
C38 C36 C37 109.8(13) . . ?
C31 C36 H36 105.9 . . ?
C38 C36 H36 105.9 . . ?
C37 C36 H36 105.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C40 110.7(11) . . ?
C35 C39 C41 112.5(11) . . ?
C40 C39 C41 108.3(11) . . ?
C35 C39 H39 108.4 . . ?
C40 C39 H39 108.4 . . ?
C41 C39 H39 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C51 C50 N1 119.3(11) . . ?
C51 C50 C55 123.6(10) . . ?
N1 C50 C55 117.0(11) . . ?
C50 C51 C52 119.1(13) . . ?
C50 C51 C56 125.7(11) . . ?
C52 C51 C56 115.2(13) . . ?
C50 C55 C54 114.2(12) . . ?
C50 C55 C59 123.0(10) . . ?
C54 C55 C59 122.7(12) . . ?
C53 C52 C51 118.8(14) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 122.4(13) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C55 122.0(13) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C58 C56 C57 110.9(14) . . ?
C58 C56 C51 115.1(12) . . ?
C57 C56 C51 111.9(12) . . ?
C58 C56 H56 106.1 . . ?
C57 C56 H56 106.1 . . ?
C51 C56 H56 106.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 C60 110.7(13) . . ?
C55 C59 C61 112.1(12) . . ?
C60 C59 C61 108.2(11) . . ?
C55 C59 H59 108.6 . . ?
C60 C59 H59 108.6 . . ?
C61 C59 H59 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C71 C70 O3 106.4(9) . . ?
C71 C70 H70A 110.4 . . ?
O3 C70 H70A 110.4 . . ?
C71 C70 H70B 110.4 . . ?
O3 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
O2 C71 C70 111.0(10) . . ?
O2 C71 H71A 109.4 . . ?
C70 C71 H71A 109.4 . . ?
O2 C71 H71B 109.4 . . ?
C70 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
O3 C72 H72A 109.5 . . ?
O3 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O3 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O2 C73 H73A 109.5 . . ?
O2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 H401 120.0 . . ?
C406 C401 H401 120.0 . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H405 120.0 . . ?
C406 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 C407 117.6(8) . . ?
C401 C406 C407 122.3(8) . . ?
C406 C407 H40D 109.5 . . ?
C406 C407 H40E 109.5 . . ?
H40D C407 H40E 109.5 . . ?
C406 C407 H40F 109.5 . . ?
H40D C407 H40F 109.5 . . ?
H40E C407 H40F 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
N1 U1 O1 C12 157.9(7) . . . . ?
N2 U1 O1 C12 11.5(6) . . . . ?
O2 U1 O1 C12 82.2(7) . . . . ?
O3 U1 O1 C12 -132.5(7) . . . . ?
Cl4 U1 O1 C12 -90.8(7) . . . . ?
N1 U1 O1 C11 -8.4(7) . . . . ?
N2 U1 O1 C11 -154.8(7) . . . . ?
O2 U1 O1 C11 -84.1(7) . . . . ?
O3 U1 O1 C11 61.3(9) . . . . ?
Cl4 U1 O1 C11 103.0(7) . . . . ?
N1 U1 O2 C71 67.1(7) . . . . ?
N2 U1 O2 C71 -172.6(7) . . . . ?
O1 U1 O2 C71 128.9(7) . . . . ?
O3 U1 O2 C71 -36.6(6) . . . . ?
Cl4 U1 O2 C71 -61.9(7) . . . . ?
N1 U1 O2 C73 -148.1(10) . . . . ?
N2 U1 O2 C73 -27.8(10) . . . . ?
O1 U1 O2 C73 -86.3(10) . . . . ?
O3 U1 O2 C73 108.2(10) . . . . ?
Cl4 U1 O2 C73 82.9(10) . . . . ?
N1 U1 O3 C72 113.6(8) . . . . ?
N2 U1 O3 C72 -80.8(8) . . . . ?
O1 U1 O3 C72 52.4(10) . . . . ?
O2 U1 O3 C72 -153.2(8) . . . . ?
Cl4 U1 O3 C72 10.5(8) . . . . ?
N1 U1 O3 C70 -84.6(7) . . . . ?
N2 U1 O3 C70 81.0(8) . . . . ?
O1 U1 O3 C70 -145.8(7) . . . . ?
O2 U1 O3 C70 8.6(7) . . . . ?
Cl4 U1 O3 C70 172.3(7) . . . . ?
N2 U1 N1 C4 43.8(9) . . . . ?
O1 U1 N1 C4 9.6(8) . . . . ?
O2 U1 N1 C4 148.2(8) . . . . ?
O3 U1 N1 C4 -148.0(8) . . . . ?
Cl4 U1 N1 C4 -63.3(9) . . . . ?
N2 U1 N1 C50 -140.5(8) . . . . ?
O1 U1 N1 C50 -174.7(9) . . . . ?
O2 U1 N1 C50 -36.1(9) . . . . ?
O3 U1 N1 C50 27.7(9) . . . . ?
Cl4 U1 N1 C50 112.4(8) . . . . ?
N1 U1 N2 C5 -46.1(8) . . . . ?
O1 U1 N2 C5 -12.0(7) . . . . ?
O2 U1 N2 C5 -152.3(8) . . . . ?
O3 U1 N2 C5 149.5(7) . . . . ?
Cl4 U1 N2 C5 65.4(8) . . . . ?
N1 U1 N2 C30 134.4(8) . . . . ?
O1 U1 N2 C30 168.5(9) . . . . ?
O2 U1 N2 C30 28.2(8) . . . . ?
O3 U1 N2 C30 -29.9(9) . . . . ?
Cl4 U1 N2 C30 -114.1(8) . . . . ?
C10 C1 C2 C3 3.1(17) . . . . ?
C10 C1 C2 C16 175.9(10) . . . . ?
C1 C2 C3 C4 -3.1(18) . . . . ?
C16 C2 C3 C4 -176.2(10) . . . . ?
C50 N1 C4 C3 -5.8(17) . . . . ?
U1 N1 C4 C3 169.9(9) . . . . ?
C50 N1 C4 C11 174.0(10) . . . . ?
U1 N1 C4 C11 -10.3(14) . . . . ?
C2 C3 C4 N1 -178.9(11) . . . . ?
C2 C3 C4 C11 1.3(17) . . . . ?
C30 N2 C5 C6 9.9(15) . . . . ?
U1 N2 C5 C6 -169.6(8) . . . . ?
C30 N2 C5 C12 -168.4(9) . . . . ?
U1 N2 C5 C12 12.0(13) . . . . ?
C12 C5 C6 C7 0.1(15) . . . . ?
N2 C5 C6 C7 -178.2(10) . . . . ?
C5 C6 C7 C8 1.8(16) . . . . ?
C5 C6 C7 C20 176.7(10) . . . . ?
C6 C7 C8 C13 -1.7(16) . . . . ?
C20 C7 C8 C13 -176.4(10) . . . . ?
C2 C1 C10 C11 -1.3(17) . . . . ?
C2 C1 C10 C9 175.2(11) . . . . ?
C13 C9 C10 C11 -22.6(14) . . . . ?
C15 C9 C10 C11 -144.4(10) . . . . ?
C14 C9 C10 C11 98.3(11) . . . . ?
C13 C9 C10 C1 160.9(10) . . . . ?
C15 C9 C10 C1 39.0(14) . . . . ?
C14 C9 C10 C1 -78.3(13) . . . . ?
C1 C10 C11 O1 178.5(9) . . . . ?
C9 C10 C11 O1 1.6(15) . . . . ?
C1 C10 C11 C4 -0.7(17) . . . . ?
C9 C10 C11 C4 -177.5(10) . . . . ?
C12 O1 C11 C10 20.7(14) . . . . ?
U1 O1 C11 C10 -172.6(8) . . . . ?
C12 O1 C11 C4 -160.0(9) . . . . ?
U1 O1 C11 C4 6.6(11) . . . . ?
N1 C4 C11 C10 -179.2(10) . . . . ?
C3 C4 C11 C10 0.6(17) . . . . ?
N1 C4 C11 O1 1.6(14) . . . . ?
C3 C4 C11 O1 -178.6(9) . . . . ?
C6 C5 C12 O1 -179.0(9) . . . . ?
N2 C5 C12 O1 -0.6(13) . . . . ?
C6 C5 C12 C13 -2.4(16) . . . . ?
N2 C5 C12 C13 176.1(10) . . . . ?
C11 O1 C12 C5 156.8(9) . . . . ?
U1 O1 C12 C5 -10.0(11) . . . . ?
C11 O1 C12 C13 -20.0(13) . . . . ?
U1 O1 C12 C13 173.2(7) . . . . ?
C7 C8 C13 C12 -0.4(15) . . . . ?
C7 C8 C13 C9 -178.4(10) . . . . ?
C5 C12 C13 C8 2.5(15) . . . . ?
O1 C12 C13 C8 178.9(9) . . . . ?
C5 C12 C13 C9 -179.4(10) . . . . ?
O1 C12 C13 C9 -3.0(15) . . . . ?
C15 C9 C13 C8 -37.2(13) . . . . ?
C10 C9 C13 C8 -158.7(9) . . . . ?
C14 C9 C13 C8 82.5(12) . . . . ?
C15 C9 C13 C12 144.9(10) . . . . ?
C10 C9 C13 C12 23.4(14) . . . . ?
C14 C9 C13 C12 -95.3(11) . . . . ?
C1 C2 C16 C17A -113.4(15) . . . . ?
C3 C2 C16 C17A 59.2(15) . . . . ?
C1 C2 C16 C18B 156(2) . . . . ?
C3 C2 C16 C18B -31(2) . . . . ?
C1 C2 C16 C19A 11.4(16) . . . . ?
C3 C2 C16 C19A -176.0(14) . . . . ?
C1 C2 C16 C19B 30(2) . . . . ?
C3 C2 C16 C19B -157.1(18) . . . . ?
C1 C2 C16 C18A 129.6(13) . . . . ?
C3 C2 C16 C18A -57.8(14) . . . . ?
C1 C2 C16 C17B -85.0(19) . . . . ?
C3 C2 C16 C17B 87.6(18) . . . . ?
C8 C7 C20 C23 -141.5(11) . . . . ?
C6 C7 C20 C23 43.8(14) . . . . ?
C8 C7 C20 C22 -19.5(16) . . . . ?
C6 C7 C20 C22 165.8(11) . . . . ?
C8 C7 C20 C21 100.9(11) . . . . ?
C6 C7 C20 C21 -73.9(13) . . . . ?
C5 N2 C30 C31 -110.6(11) . . . . ?
U1 N2 C30 C31 68.9(11) . . . . ?
C5 N2 C30 C35 73.9(12) . . . . ?
U1 N2 C30 C35 -106.6(10) . . . . ?
C35 C30 C31 C32 3.0(16) . . . . ?
N2 C30 C31 C32 -172.6(10) . . . . ?
C35 C30 C31 C36 -176.3(10) . . . . ?
N2 C30 C31 C36 8.1(16) . . . . ?
C30 C31 C32 C33 -1.9(19) . . . . ?
C36 C31 C32 C33 177.4(12) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C30 1.4(17) . . . . ?
C33 C34 C35 C39 176.8(12) . . . . ?
C31 C30 C35 C34 -2.8(15) . . . . ?
N2 C30 C35 C34 172.8(9) . . . . ?
C31 C30 C35 C39 -178.4(10) . . . . ?
N2 C30 C35 C39 -2.8(15) . . . . ?
C32 C31 C36 C38 -65.4(15) . . . . ?
C30 C31 C36 C38 114.0(12) . . . . ?
C32 C31 C36 C37 62.3(15) . . . . ?
C30 C31 C36 C37 -118.4(13) . . . . ?
C34 C35 C39 C40 -83.7(15) . . . . ?
C30 C35 C39 C40 91.8(13) . . . . ?
C34 C35 C39 C41 37.7(15) . . . . ?
C30 C35 C39 C41 -146.9(10) . . . . ?
C4 N1 C50 C51 88.7(13) . . . . ?
U1 N1 C50 C51 -87.4(11) . . . . ?
C4 N1 C50 C55 -95.5(11) . . . . ?
U1 N1 C50 C55 88.4(10) . . . . ?
N1 C50 C51 C52 174.9(10) . . . . ?
C55 C50 C51 C52 -0.7(17) . . . . ?
N1 C50 C51 C56 -6.0(17) . . . . ?
C55 C50 C51 C56 178.5(11) . . . . ?
C51 C50 C55 C54 1.1(15) . . . . ?
N1 C50 C55 C54 -174.5(9) . . . . ?
C51 C50 C55 C59 -174.4(12) . . . . ?
N1 C50 C55 C59 10.0(15) . . . . ?
C50 C51 C52 C53 0.3(18) . . . . ?
C56 C51 C52 C53 -178.9(12) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C50 C55 C54 C53 -1.3(16) . . . . ?
C59 C55 C54 C53 174.2(12) . . . . ?
C50 C51 C56 C58 114.9(15) . . . . ?
C52 C51 C56 C58 -65.9(15) . . . . ?
C50 C51 C56 C57 -117.3(13) . . . . ?
C52 C51 C56 C57 61.9(15) . . . . ?
C50 C55 C59 C60 96.3(13) . . . . ?
C54 C55 C59 C60 -78.8(14) . . . . ?
C50 C55 C59 C61 -142.8(11) . . . . ?
C54 C55 C59 C61 42.1(16) . . . . ?
C72 O3 C70 C71 -176.1(9) . . . . ?
U1 O3 C70 C71 19.3(11) . . . . ?
C73 O2 C71 C70 -83.8(12) . . . . ?
U1 O2 C71 C70 66.6(9) . . . . ?
O3 C70 C71 O2 -55.9(12) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C404 C405 C406 C407 178.1(17) . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C402 C401 C406 C407 -178.0(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.613
_refine_diff_density_min         -2.946
_refine_diff_density_rms         0.184

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.500 0.000 961 365 ' '
2 0.053 0.000 0.500 961 367 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
#
_vrf_CHEMW03_bala27_0m           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: 3.5 molecules of toluene (per uranium complex) were treated
using the SQUEEZE routine. CheckCIF does not take these solvent
molecules into account when calculating an expected molecular weight,
which accounts for the differences in expected and given molecular weights.
;
_vrf_PLAT043_bala27_0m           
;
PROBLEM: Check Reported Molecular Weight ................ 1449.19
RESPONSE: 3.5 molecules of toluene (per uranium complex) were treated
using the SQUEEZE routine. CheckCIF does not take these solvent
molecules into account when calculating an expected molecular weight,
which accounts for the differences in expected and given molecular weights.
;
_vrf_PLAT044_bala27_0m           
;
PROBLEM: Calculated and Reported Dx Differ .............. ?
RESPONSE: 3.5 molecules of toluene (per uranium complex) were treated
using the SQUEEZE routine, but checkCIF does not take these solvent
molecules into account when calculating an expected molecular weight.
Since density is calculated from the molecular weight and cell volume,
this accounts for the difference between the reported density (correct) and
the density calculated by checkCIF (incorrect).
;

_vrf_PLAT041_bala27_0m           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ
RESPONSE: 3.5 molecules of toluene (per uranium complex) were treated
using the SQUEEZE routine. CheckCIF does not take these solvent
molecules into account when calculating an expected molecular weight,
which accounts for the differences in expected and given molecular weights.
;
_vrf_PLAT042_bala27_0m           
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ
RESPONSE: 3.5 molecules of toluene (per uranium complex) were treated
using the SQUEEZE routine. CheckCIF does not take these solvent
molecules into account when calculating an expected molecular weight,
which accounts for the differences in expected and given molecular weights.
;
_vrf_FORMU01_bala27_0m           
;
PROBLEM: There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety.
RESPONSE: 3.5 molecules of toluene (per uranium complex) were treated
using the SQUEEZE routine. CheckCIF does not take these solvent
molecules into account when calculating an expected molecular weight,
which accounts for the differences in expected and given molecular weights.
;
_vrf_CELLZ01_bala27_0m           
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: 3.5 molecules of toluene (per uranium complex) were treated
using the SQUEEZE routine. CheckCIF does not take these solvent
molecules into account when calculating an expected molecular weight,
which accounts for the differences in expected and given molecular weights.
;
# end Validation Reply Form

# Attachment '- 6 TXA2 U(III).cif'

data_terry2
_database_code_depnum_ccdc_archive 'CCDC 865512'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H92 Cl2 Li N2 O6 S U'
_chemical_formula_sum            'C59 H92 Cl2 Li N2 O6 S U'
_chemical_formula_weight         1273.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.5716(11)
_cell_length_b                   20.4781(10)
_cell_length_c                   24.9710(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12564.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5406
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      20.22

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5224
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_T_max  0.7707
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142930
_diffrn_reflns_av_R_equivalents  0.1803
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.22
_reflns_number_total             11334
_reflns_number_gt                7001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

All non-hydrogen atoms were refined as anisotropic, and hydrogen atoms were
generated in idealized positions, riding on their constituent atoms, and
updated with each cycle of refinement. The t-butyl groups of the
ligand were found to have rotational disorder, where (C17,C18,C19) had a
63/37 occupational disorder, and (C21,C22,C23) had 81/19 disorder ratio.
C21A,C22A and C23A were restrained to isotropic behavior with an isor
command as their refinement was slightly unstable.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         11334
_refine_ls_number_parameters     708
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.870218(8) 0.380353(10) 0.219769(9) 0.02772(8) Uani 1 1 d . . .
Cl2 Cl 0.77446(6) 0.31932(8) 0.24045(7) 0.0453(5) Uani 1 1 d . . .
Cl1 Cl 0.98007(6) 0.41071(9) 0.19694(8) 0.0519(5) Uani 1 1 d . . .
S1 S 0.81169(5) 0.49504(7) 0.24495(6) 0.0268(4) Uani 1 1 d . . .
O1 O 0.86543(17) 0.2730(2) 0.15168(19) 0.0492(12) Uani 1 1 d . . .
O2 O 0.91273(18) 0.2702(2) 0.2525(2) 0.0551(14) Uani 1 1 d . . .
N1 N 0.88274(16) 0.4202(2) 0.31443(19) 0.0257(11) Uani 1 1 d . . .
N2 N 0.84141(16) 0.4462(2) 0.14020(19) 0.0254(12) Uani 1 1 d . . .
C1 C 0.8882(2) 0.6238(3) 0.3404(2) 0.0297(14) Uani 1 1 d . . .
H1 H 0.8930 0.6697 0.3431 0.036 Uiso 1 1 calc R . .
C2 C 0.9121(2) 0.5827(3) 0.3787(2) 0.0313(15) Uani 1 1 d . A .
C3 C 0.9088(2) 0.5150(3) 0.3721(2) 0.0309(15) Uani 1 1 d . . .
H3 H 0.9249 0.4874 0.3982 0.037 Uiso 1 1 calc R . .
C4 C 0.88221(19) 0.4865(3) 0.3277(2) 0.0235(13) Uani 1 1 d . . .
C5 C 0.83942(19) 0.5143(3) 0.1417(3) 0.0263(15) Uani 1 1 d . . .
C6 C 0.8470(2) 0.5557(3) 0.0976(2) 0.0288(14) Uani 1 1 d . . .
H6 H 0.8500 0.5369 0.0630 0.035 Uiso 1 1 calc R . .
C7 C 0.8505(2) 0.6232(3) 0.1026(2) 0.0302(14) Uani 1 1 d . B .
C8 C 0.8464(2) 0.6511(3) 0.1540(3) 0.0305(15) Uani 1 1 d . . .
H8 H 0.8508 0.6970 0.1579 0.037 Uiso 1 1 calc R . .
C9 C 0.8279(2) 0.6418(3) 0.2554(3) 0.0307(15) Uani 1 1 d . . .
C10 C 0.8577(2) 0.5982(3) 0.2983(2) 0.0263(15) Uani 1 1 d . . .
C11 C 0.8540(2) 0.5304(3) 0.2946(2) 0.0240(14) Uani 1 1 d . . .
C12 C 0.8303(2) 0.5458(3) 0.1909(2) 0.0245(13) Uani 1 1 d . . .
C13 C 0.8359(2) 0.6134(3) 0.1992(3) 0.0284(14) Uani 1 1 d . . .
C14 C 0.7656(2) 0.6424(3) 0.2695(3) 0.0415(18) Uani 1 1 d . . .
H14A H 0.7605 0.6605 0.3055 0.062 Uiso 1 1 calc R . .
H14B H 0.7514 0.5977 0.2684 0.062 Uiso 1 1 calc R . .
H14C H 0.7460 0.6693 0.2434 0.062 Uiso 1 1 calc R . .
C15 C 0.8476(2) 0.7132(3) 0.2585(3) 0.0368(16) Uani 1 1 d . . .
H15A H 0.8420 0.7299 0.2948 0.055 Uiso 1 1 calc R . .
H15B H 0.8270 0.7398 0.2330 0.055 Uiso 1 1 calc R . .
H15C H 0.8864 0.7151 0.2496 0.055 Uiso 1 1 calc R . .
C16 C 0.9431(2) 0.6107(3) 0.4268(3) 0.0363(16) Uani 1 1 d . . .
C17 C 0.9156(7) 0.5916(8) 0.4770(5) 0.074(6) Uani 0.625(15) 1 d P A 1
H17A H 0.9108 0.5441 0.4777 0.111 Uiso 0.625(15) 1 calc PR A 1
H17B H 0.8800 0.6129 0.4789 0.111 Uiso 0.625(15) 1 calc PR A 1
H17C H 0.9378 0.6052 0.5076 0.111 Uiso 0.625(15) 1 calc PR A 1
C18 C 0.9509(5) 0.6853(6) 0.4255(5) 0.051(4) Uani 0.625(15) 1 d P A 1
H18A H 0.9690 0.6978 0.3921 0.076 Uiso 0.625(15) 1 calc PR A 1
H18B H 0.9734 0.6988 0.4560 0.076 Uiso 0.625(15) 1 calc PR A 1
H18C H 0.9154 0.7068 0.4277 0.076 Uiso 0.625(15) 1 calc PR A 1
C19 C 1.0028(5) 0.5848(7) 0.4285(6) 0.073(6) Uani 0.625(15) 1 d P A 1
H19A H 1.0216 0.5970 0.3954 0.110 Uiso 0.625(15) 1 calc PR A 1
H19B H 1.0025 0.5371 0.4320 0.110 Uiso 0.625(15) 1 calc PR A 1
H19C H 1.0218 0.6040 0.4592 0.110 Uiso 0.625(15) 1 calc PR A 1
C17A C 0.9027(11) 0.6585(13) 0.4566(9) 0.085(11) Uani 0.375(15) 1 d P A 2
H17D H 0.8711 0.6338 0.4694 0.128 Uiso 0.375(15) 1 calc PR A 2
H17E H 0.8906 0.6925 0.4317 0.128 Uiso 0.375(15) 1 calc PR A 2
H17F H 0.9213 0.6787 0.4871 0.128 Uiso 0.375(15) 1 calc PR A 2
C18A C 0.9894(10) 0.6446(13) 0.4083(10) 0.078(10) Uani 0.375(15) 1 d P A 2
H18D H 1.0095 0.6625 0.4390 0.117 Uiso 0.375(15) 1 calc PR A 2
H18E H 0.9780 0.6804 0.3848 0.117 Uiso 0.375(15) 1 calc PR A 2
H18F H 1.0130 0.6146 0.3884 0.117 Uiso 0.375(15) 1 calc PR A 2
C19A C 0.9594(10) 0.5592(10) 0.4684(8) 0.056(7) Uani 0.375(15) 1 d P A 2
H19D H 0.9269 0.5359 0.4807 0.084 Uiso 0.375(15) 1 calc PR A 2
H19E H 0.9769 0.5807 0.4990 0.084 Uiso 0.375(15) 1 calc PR A 2
H19F H 0.9849 0.5281 0.4522 0.084 Uiso 0.375(15) 1 calc PR A 2
C20 C 0.8586(2) 0.6671(3) 0.0537(3) 0.0389(17) Uani 1 1 d . . .
C21 C 0.8087(4) 0.7116(4) 0.0477(4) 0.061(3) Uani 0.808(11) 1 d P B 1
H21A H 0.8035 0.7367 0.0808 0.091 Uiso 0.808(11) 1 calc PR B 1
H21B H 0.7763 0.6848 0.0410 0.091 Uiso 0.808(11) 1 calc PR B 1
H21C H 0.8143 0.7416 0.0177 0.091 Uiso 0.808(11) 1 calc PR B 1
C22 C 0.9099(4) 0.7082(6) 0.0612(4) 0.078(4) Uani 0.808(11) 1 d P B 1
H22A H 0.9069 0.7335 0.0944 0.117 Uiso 0.808(11) 1 calc PR B 1
H22B H 0.9140 0.7381 0.0308 0.117 Uiso 0.808(11) 1 calc PR B 1
H22C H 0.9417 0.6794 0.0633 0.117 Uiso 0.808(11) 1 calc PR B 1
C23 C 0.8650(4) 0.6290(4) 0.0020(3) 0.052(3) Uani 0.808(11) 1 d P B 1
H23A H 0.8700 0.6594 -0.0279 0.077 Uiso 0.808(11) 1 calc PR B 1
H23B H 0.8324 0.6025 -0.0042 0.077 Uiso 0.808(11) 1 calc PR B 1
H23C H 0.8969 0.6003 0.0047 0.077 Uiso 0.808(11) 1 calc PR B 1
C21A C 0.8511(15) 0.7432(18) 0.0704(16) 0.053(12) Uani 0.192(11) 1 d PU B 2
H21D H 0.8131 0.7512 0.0803 0.079 Uiso 0.192(11) 1 calc PR B 2
H21E H 0.8610 0.7711 0.0401 0.079 Uiso 0.192(11) 1 calc PR B 2
H21F H 0.8747 0.7531 0.1010 0.079 Uiso 0.192(11) 1 calc PR B 2
C22A C 0.9143(16) 0.658(2) 0.0369(19) 0.068(14) Uani 0.192(11) 1 d PU B 2
H22D H 0.9388 0.6681 0.0667 0.102 Uiso 0.192(11) 1 calc PR B 2
H22E H 0.9222 0.6868 0.0066 0.102 Uiso 0.192(11) 1 calc PR B 2
H22F H 0.9196 0.6123 0.0260 0.102 Uiso 0.192(11) 1 calc PR B 2
C23A C 0.8199(18) 0.653(2) 0.0120(19) 0.079(15) Uani 0.192(11) 1 d PU B 2
H23D H 0.7829 0.6572 0.0264 0.118 Uiso 0.192(11) 1 calc PR B 2
H23E H 0.8256 0.6089 -0.0013 0.118 Uiso 0.192(11) 1 calc PR B 2
H23F H 0.8248 0.6845 -0.0173 0.118 Uiso 0.192(11) 1 calc PR B 2
C24 C 0.8952(2) 0.3788(3) 0.3591(3) 0.0339(15) Uani 1 1 d . . .
C25 C 0.9485(2) 0.3548(3) 0.3683(3) 0.0399(17) Uani 1 1 d . . .
C26 C 0.9576(3) 0.3151(4) 0.4126(3) 0.057(2) Uani 1 1 d . . .
H26 H 0.9932 0.2986 0.4188 0.069 Uiso 1 1 calc R . .
C27 C 0.9175(3) 0.2994(4) 0.4467(4) 0.068(2) Uani 1 1 d . . .
H27 H 0.9253 0.2731 0.4771 0.081 Uiso 1 1 calc R . .
C28 C 0.8644(3) 0.3215(4) 0.4380(3) 0.063(2) Uani 1 1 d . . .
H28 H 0.8363 0.3102 0.4625 0.076 Uiso 1 1 calc R . .
C29 C 0.8526(2) 0.3602(3) 0.3933(3) 0.0455(18) Uani 1 1 d . . .
C30 C 0.9957(2) 0.3725(4) 0.3321(3) 0.064(2) Uani 1 1 d . . .
H30 H 0.9799 0.3929 0.2992 0.077 Uiso 1 1 calc R . .
C31 C 1.0327(3) 0.4228(4) 0.3575(4) 0.086(3) Uani 1 1 d . . .
H31A H 1.0627 0.4329 0.3330 0.129 Uiso 1 1 calc R . .
H31B H 1.0475 0.4053 0.3911 0.129 Uiso 1 1 calc R . .
H31C H 1.0120 0.4626 0.3650 0.129 Uiso 1 1 calc R . .
C32 C 1.0291(3) 0.3129(5) 0.3137(4) 0.104(4) Uani 1 1 d . . .
H32A H 1.0589 0.3275 0.2905 0.156 Uiso 1 1 calc R . .
H32B H 1.0055 0.2829 0.2938 0.156 Uiso 1 1 calc R . .
H32C H 1.0441 0.2905 0.3451 0.156 Uiso 1 1 calc R . .
C33 C 0.7948(2) 0.3867(4) 0.3873(3) 0.063(2) Uani 1 1 d . . .
H33 H 0.7918 0.4053 0.3505 0.076 Uiso 1 1 calc R . .
C34 C 0.7824(3) 0.4415(5) 0.4264(4) 0.087(3) Uani 1 1 d . . .
H34A H 0.7450 0.4567 0.4209 0.131 Uiso 1 1 calc R . .
H34B H 0.8077 0.4777 0.4204 0.131 Uiso 1 1 calc R . .
H34C H 0.7864 0.4254 0.4632 0.131 Uiso 1 1 calc R . .
C35 C 0.7525(3) 0.3318(5) 0.3918(3) 0.087(3) Uani 1 1 d . . .
H35A H 0.7614 0.2971 0.3662 0.131 Uiso 1 1 calc R . .
H35B H 0.7163 0.3493 0.3837 0.131 Uiso 1 1 calc R . .
H35C H 0.7529 0.3141 0.4282 0.131 Uiso 1 1 calc R . .
C36 C 0.8274(2) 0.4186(3) 0.0894(3) 0.0323(15) Uani 1 1 d . . .
C37 C 0.7715(2) 0.4175(3) 0.0733(3) 0.0359(16) Uani 1 1 d . . .
C38 C 0.7574(2) 0.3888(3) 0.0246(3) 0.0471(19) Uani 1 1 d . . .
H38 H 0.7206 0.3895 0.0131 0.057 Uiso 1 1 calc R . .
C39 C 0.7960(2) 0.3594(3) -0.0073(3) 0.0438(18) Uani 1 1 d . . .
H39 H 0.7855 0.3388 -0.0397 0.053 Uiso 1 1 calc R . .
C40 C 0.8497(2) 0.3601(3) 0.0080(3) 0.0388(16) Uani 1 1 d . . .
H40 H 0.8761 0.3398 -0.0143 0.047 Uiso 1 1 calc R . .
C41 C 0.8664(2) 0.3899(3) 0.0556(3) 0.0355(15) Uani 1 1 d . . .
C42 C 0.7266(2) 0.4457(3) 0.1081(3) 0.0463(19) Uani 1 1 d . . .
H42 H 0.7437 0.4610 0.1422 0.056 Uiso 1 1 calc R . .
C43 C 0.6848(3) 0.3942(4) 0.1225(3) 0.070(2) Uani 1 1 d . . .
H43A H 0.6564 0.4137 0.1449 0.105 Uiso 1 1 calc R . .
H43B H 0.7026 0.3587 0.1422 0.105 Uiso 1 1 calc R . .
H43C H 0.6684 0.3768 0.0897 0.105 Uiso 1 1 calc R . .
C44 C 0.6995(3) 0.5053(4) 0.0814(3) 0.071(2) Uani 1 1 d . . .
H44A H 0.7273 0.5378 0.0726 0.107 Uiso 1 1 calc R . .
H44B H 0.6729 0.5245 0.1061 0.107 Uiso 1 1 calc R . .
H44C H 0.6810 0.4914 0.0485 0.107 Uiso 1 1 calc R . .
C45 C 0.9272(2) 0.3901(3) 0.0706(3) 0.0434(18) Uani 1 1 d . . .
H45 H 0.9292 0.3926 0.1106 0.052 Uiso 1 1 calc R . .
C46 C 0.9562(3) 0.4494(4) 0.0492(4) 0.073(3) Uani 1 1 d . . .
H46A H 0.9364 0.4888 0.0599 0.110 Uiso 1 1 calc R . .
H46B H 0.9577 0.4470 0.0100 0.110 Uiso 1 1 calc R . .
H46C H 0.9932 0.4509 0.0636 0.110 Uiso 1 1 calc R . .
C47 C 0.9579(3) 0.3292(3) 0.0541(3) 0.059(2) Uani 1 1 d . . .
H47A H 0.9391 0.2906 0.0680 0.088 Uiso 1 1 calc R . .
H47B H 0.9949 0.3308 0.0686 0.088 Uiso 1 1 calc R . .
H47C H 0.9595 0.3268 0.0149 0.088 Uiso 1 1 calc R . .
C48 C 0.8179(3) 0.2550(3) 0.1202(3) 0.057(2) Uani 1 1 d . . .
H48A H 0.7994 0.2947 0.1080 0.086 Uiso 1 1 calc R . .
H48B H 0.7930 0.2292 0.1423 0.086 Uiso 1 1 calc R . .
H48C H 0.8294 0.2292 0.0892 0.086 Uiso 1 1 calc R . .
C49 C 0.8922(3) 0.2158(4) 0.1697(4) 0.076(3) Uani 1 1 d . . .
H49A H 0.9085 0.1919 0.1392 0.091 Uiso 1 1 calc R . .
H49B H 0.8663 0.1864 0.1882 0.091 Uiso 1 1 calc R . .
C50 C 0.9355(3) 0.2385(4) 0.2075(3) 0.063(2) Uani 1 1 d . . .
H50A H 0.9572 0.2005 0.2196 0.076 Uiso 1 1 calc R . .
H50B H 0.9602 0.2689 0.1886 0.076 Uiso 1 1 calc R . .
C51 C 0.8881(3) 0.2284(4) 0.2926(4) 0.080(3) Uani 1 1 d . . .
H51A H 0.8735 0.2553 0.3217 0.120 Uiso 1 1 calc R . .
H51B H 0.9155 0.1985 0.3069 0.120 Uiso 1 1 calc R . .
H51C H 0.8585 0.2032 0.2763 0.120 Uiso 1 1 calc R . .
Li1 Li 1.0618(4) 0.4759(5) 0.1890(5) 0.042(3) Uani 1 1 d . . .
C52 C 1.0933(3) 0.3359(3) 0.1475(3) 0.059(2) Uani 1 1 d . . .
H52D H 1.0681 0.3459 0.1182 0.089 Uiso 1 1 calc R . .
H52E H 1.0744 0.3102 0.1749 0.089 Uiso 1 1 calc R . .
H52F H 1.1242 0.3109 0.1336 0.089 Uiso 1 1 calc R . .
C53 C 1.1496(3) 0.3847(3) 0.2138(3) 0.0467(18) Uani 1 1 d . . .
H53C H 1.1808 0.3579 0.2016 0.056 Uiso 1 1 calc R . .
H53D H 1.1311 0.3617 0.2435 0.056 Uiso 1 1 calc R . .
C54 C 1.1687(2) 0.4515(3) 0.2317(3) 0.0453(19) Uani 1 1 d . . .
H54C H 1.1933 0.4476 0.2629 0.054 Uiso 1 1 calc R . .
H54D H 1.1885 0.4737 0.2024 0.054 Uiso 1 1 calc R . .
C55 C 1.1333(3) 0.5494(3) 0.2680(3) 0.066(2) Uani 1 1 d . . .
H55D H 1.0995 0.5722 0.2770 0.099 Uiso 1 1 calc R . .
H55E H 1.1539 0.5752 0.2418 0.099 Uiso 1 1 calc R . .
H55F H 1.1552 0.5435 0.3004 0.099 Uiso 1 1 calc R . .
C56 C 0.9796(3) 0.5714(4) 0.2425(4) 0.071(3) Uani 1 1 d . . .
H56D H 0.9931 0.5576 0.2777 0.107 Uiso 1 1 calc R . .
H56E H 0.9495 0.5430 0.2316 0.107 Uiso 1 1 calc R . .
H56F H 0.9668 0.6167 0.2447 0.107 Uiso 1 1 calc R . .
C57 C 1.0057(3) 0.5863(4) 0.1522(3) 0.067(2) Uani 1 1 d . . .
H57C H 0.9906 0.6311 0.1534 0.081 Uiso 1 1 calc R . .
H57D H 0.9772 0.5564 0.1388 0.081 Uiso 1 1 calc R . .
C58 C 1.0550(3) 0.5839(3) 0.1167(3) 0.065(2) Uani 1 1 d . . .
H58C H 1.0448 0.5941 0.0793 0.078 Uiso 1 1 calc R . .
H58D H 1.0823 0.6164 0.1287 0.078 Uiso 1 1 calc R . .
C59 C 1.1274(3) 0.5135(4) 0.0910(3) 0.068(2) Uani 1 1 d . . .
H59D H 1.1410 0.4687 0.0941 0.101 Uiso 1 1 calc R . .
H59E H 1.1543 0.5438 0.1059 0.101 Uiso 1 1 calc R . .
H59F H 1.1212 0.5239 0.0532 0.101 Uiso 1 1 calc R . .
O3 O 1.11277(15) 0.39594(19) 0.17086(19) 0.0438(12) Uani 1 1 d . . .
O4 O 1.12076(15) 0.4875(2) 0.24578(19) 0.0436(11) Uani 1 1 d . . .
O5 O 1.02332(15) 0.5669(2) 0.20347(19) 0.0471(13) Uani 1 1 d . . .
O6 O 1.07725(17) 0.5196(2) 0.11992(19) 0.0504(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.02465(11) 0.02202(12) 0.03650(15) -0.00065(12) 0.00324(11) -0.00207(10)
Cl2 0.0347(8) 0.0375(10) 0.0635(13) -0.0021(9) 0.0119(8) -0.0128(7)
Cl1 0.0282(8) 0.0759(13) 0.0516(12) 0.0109(10) 0.0011(8) -0.0136(8)
S1 0.0237(7) 0.0251(8) 0.0316(10) -0.0019(7) 0.0006(7) -0.0016(6)
O1 0.052(3) 0.034(3) 0.062(3) -0.006(2) 0.006(3) -0.001(2)
O2 0.062(3) 0.027(3) 0.076(4) 0.002(3) -0.014(3) 0.002(2)
N1 0.028(3) 0.020(3) 0.029(3) 0.008(2) 0.003(2) -0.0019(19)
N2 0.024(2) 0.018(3) 0.035(3) -0.003(2) -0.001(2) -0.001(2)
C1 0.033(3) 0.023(3) 0.032(4) -0.002(3) 0.006(3) -0.002(3)
C2 0.036(3) 0.029(4) 0.029(4) -0.004(3) 0.005(3) -0.009(3)
C3 0.030(3) 0.033(4) 0.030(4) 0.003(3) 0.000(3) -0.001(3)
C4 0.016(3) 0.030(3) 0.024(4) 0.005(3) 0.003(2) 0.000(2)
C5 0.011(3) 0.024(3) 0.044(5) -0.002(3) -0.002(3) 0.001(2)
C6 0.033(3) 0.033(4) 0.021(4) -0.003(3) 0.000(3) -0.001(3)
C7 0.029(3) 0.030(4) 0.032(4) 0.005(3) -0.005(3) -0.001(3)
C8 0.034(3) 0.017(3) 0.040(4) -0.001(3) -0.004(3) 0.001(3)
C9 0.028(3) 0.022(3) 0.042(4) -0.005(3) -0.001(3) 0.003(2)
C10 0.023(3) 0.027(3) 0.029(4) -0.002(3) 0.006(2) 0.000(2)
C11 0.020(3) 0.028(3) 0.023(4) -0.001(3) 0.005(2) -0.002(2)
C12 0.021(3) 0.028(3) 0.025(4) 0.003(3) -0.004(3) -0.002(2)
C13 0.022(3) 0.025(3) 0.038(4) -0.004(3) -0.002(3) 0.002(3)
C14 0.030(3) 0.038(4) 0.057(5) -0.002(3) 0.006(3) 0.006(3)
C15 0.041(3) 0.027(4) 0.042(4) -0.005(3) -0.003(3) 0.006(3)
C16 0.044(4) 0.033(4) 0.031(4) -0.006(3) -0.004(3) -0.003(3)
C17 0.107(13) 0.093(14) 0.021(8) -0.008(8) 0.004(8) -0.056(11)
C18 0.066(9) 0.048(8) 0.038(8) -0.006(6) -0.019(7) -0.009(7)
C19 0.058(8) 0.051(10) 0.111(14) -0.021(9) -0.035(9) -0.007(7)
C17A 0.12(2) 0.09(2) 0.042(17) -0.048(16) -0.020(15) 0.019(18)
C18A 0.087(19) 0.07(2) 0.08(2) 0.001(15) -0.038(15) -0.045(17)
C19A 0.074(17) 0.061(15) 0.034(14) -0.004(11) -0.018(12) 0.000(12)
C20 0.047(4) 0.038(4) 0.031(4) 0.002(3) -0.004(3) -0.002(3)
C21 0.087(7) 0.061(7) 0.035(6) 0.018(5) 0.009(5) 0.027(6)
C22 0.101(9) 0.096(9) 0.038(7) 0.027(6) -0.012(6) -0.059(7)
C23 0.065(6) 0.048(6) 0.041(6) 0.011(5) 0.004(5) -0.002(5)
C21A 0.053(12) 0.053(12) 0.052(12) 0.000(2) 0.000(2) 0.000(2)
C22A 0.068(14) 0.068(14) 0.068(14) 0.000(2) 0.000(2) 0.000(2)
C23A 0.079(15) 0.078(15) 0.079(15) 0.000(2) 0.000(2) 0.000(2)
C24 0.029(3) 0.030(4) 0.042(4) -0.006(3) -0.005(3) -0.009(3)
C25 0.040(4) 0.038(4) 0.042(5) 0.002(3) -0.007(3) 0.012(3)
C26 0.048(4) 0.060(5) 0.064(6) 0.001(5) -0.021(4) 0.011(4)
C27 0.080(6) 0.055(5) 0.067(7) 0.025(5) -0.025(5) -0.004(5)
C28 0.060(5) 0.072(6) 0.058(6) 0.033(4) -0.007(4) -0.026(4)
C29 0.043(4) 0.052(5) 0.042(5) 0.017(4) -0.005(3) -0.010(3)
C30 0.031(4) 0.106(7) 0.055(5) 0.008(5) -0.002(4) 0.029(4)
C31 0.040(4) 0.114(8) 0.106(8) 0.015(6) 0.025(5) -0.010(5)
C32 0.059(5) 0.160(10) 0.093(8) -0.046(7) -0.004(5) 0.051(6)
C33 0.027(3) 0.122(7) 0.040(5) 0.033(5) 0.002(3) -0.010(4)
C34 0.044(5) 0.135(9) 0.084(8) 0.017(7) 0.010(5) 0.003(5)
C35 0.053(5) 0.161(9) 0.048(6) 0.007(6) 0.001(4) -0.038(5)
C36 0.033(3) 0.030(4) 0.034(4) 0.002(3) 0.001(3) -0.008(3)
C37 0.029(3) 0.035(4) 0.044(5) -0.002(3) 0.003(3) -0.003(3)
C38 0.035(3) 0.056(5) 0.050(5) -0.020(4) -0.007(3) -0.011(3)
C39 0.048(4) 0.040(4) 0.043(5) -0.013(3) -0.005(4) -0.010(3)
C40 0.047(4) 0.040(4) 0.029(4) -0.006(3) 0.004(3) -0.007(3)
C41 0.034(3) 0.032(4) 0.041(4) 0.001(3) 0.000(3) -0.005(3)
C42 0.036(4) 0.059(5) 0.043(5) -0.018(4) -0.003(3) -0.003(3)
C43 0.041(4) 0.099(7) 0.069(6) -0.021(5) 0.014(4) -0.010(4)
C44 0.055(5) 0.087(6) 0.071(6) -0.011(5) -0.007(4) 0.017(4)
C45 0.033(3) 0.055(5) 0.042(5) -0.012(4) 0.004(3) -0.002(3)
C46 0.035(4) 0.062(6) 0.123(8) -0.024(5) 0.002(5) -0.002(4)
C47 0.047(4) 0.060(5) 0.069(6) -0.015(4) 0.002(4) 0.007(4)
C48 0.056(4) 0.047(5) 0.069(6) -0.006(4) 0.000(4) -0.013(4)
C49 0.073(5) 0.043(5) 0.110(8) -0.009(5) -0.006(6) 0.020(4)
C50 0.064(5) 0.045(5) 0.081(7) -0.016(4) 0.000(5) 0.013(4)
C51 0.096(6) 0.036(5) 0.108(8) 0.025(5) -0.022(6) -0.002(4)
Li1 0.022(5) 0.046(7) 0.059(8) 0.008(6) 0.004(5) -0.002(5)
C52 0.055(4) 0.042(5) 0.082(6) -0.005(4) -0.012(4) -0.005(4)
C53 0.038(3) 0.045(4) 0.058(5) -0.002(4) -0.011(3) 0.009(3)
C54 0.032(3) 0.048(4) 0.057(5) -0.003(4) -0.005(3) 0.003(3)
C55 0.064(5) 0.045(5) 0.088(7) -0.010(4) -0.025(5) 0.000(4)
C56 0.042(4) 0.079(6) 0.093(7) -0.004(5) 0.030(4) 0.006(4)
C57 0.070(5) 0.065(5) 0.067(7) 0.003(5) -0.001(5) 0.023(4)
C58 0.085(6) 0.045(5) 0.064(6) 0.007(4) 0.010(5) 0.024(4)
C59 0.068(5) 0.061(5) 0.075(6) 0.013(4) 0.024(5) 0.009(4)
O3 0.029(2) 0.038(3) 0.065(4) -0.002(2) -0.011(2) -0.0001(18)
O4 0.032(2) 0.034(3) 0.066(3) -0.002(2) -0.002(2) -0.003(2)
O5 0.028(2) 0.058(3) 0.055(4) 0.007(3) 0.011(2) 0.008(2)
O6 0.050(3) 0.045(3) 0.056(3) 0.007(2) 0.016(2) 0.006(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 N2 2.504(5) . ?
U1 N1 2.520(5) . ?
U1 O2 2.616(4) . ?
U1 Cl2 2.7138(14) . ?
U1 O1 2.782(4) . ?
U1 S1 2.8248(14) . ?
U1 Cl1 2.8279(15) . ?
Cl1 Li1 2.420(9) . ?
S1 C12 1.764(6) . ?
S1 C11 1.773(6) . ?
O1 C49 1.416(8) . ?
O1 C48 1.454(7) . ?
O2 C50 1.413(8) . ?
O2 C51 1.451(8) . ?
N1 C4 1.396(7) . ?
N1 C24 1.434(7) . ?
N2 C5 1.396(7) . ?
N2 C36 1.430(7) . ?
C1 C10 1.394(8) . ?
C1 C2 1.402(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(8) . ?
C2 C16 1.535(8) . ?
C3 C4 1.413(8) . ?
C3 H3 0.9500 . ?
C4 C11 1.404(7) . ?
C5 C6 1.400(8) . ?
C5 C12 1.406(8) . ?
C6 C7 1.391(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(8) . ?
C7 C20 1.530(8) . ?
C8 C13 1.392(8) . ?
C8 H8 0.9500 . ?
C9 C13 1.531(9) . ?
C9 C15 1.542(8) . ?
C9 C14 1.571(7) . ?
C9 C10 1.575(8) . ?
C10 C11 1.394(8) . ?
C12 C13 1.407(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18A 1.41(2) . ?
C16 C17 1.476(13) . ?
C16 C18 1.540(13) . ?
C16 C19 1.560(13) . ?
C16 C19A 1.53(2) . ?
C16 C17A 1.58(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 C23A 1.44(4) . ?
C20 C22A 1.44(4) . ?
C20 C23 1.516(10) . ?
C20 C22 1.528(10) . ?
C20 C21 1.535(10) . ?
C20 C21A 1.62(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 C29 1.405(8) . ?
C24 C25 1.418(8) . ?
C25 C26 1.390(9) . ?
C25 C30 1.513(9) . ?
C26 C27 1.342(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(9) . ?
C28 H28 0.9500 . ?
C29 C33 1.526(9) . ?
C30 C31 1.515(10) . ?
C30 C32 1.540(10) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.518(11) . ?
C33 C35 1.534(10) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.405(8) . ?
C36 C37 1.433(8) . ?
C37 C38 1.396(8) . ?
C37 C42 1.517(8) . ?
C38 C39 1.375(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(8) . ?
C40 H40 0.9500 . ?
C41 C45 1.540(8) . ?
C42 C43 1.516(9) . ?
C42 C44 1.542(9) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.505(9) . ?
C45 C47 1.515(8) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.496(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Li1 O6 1.980(12) . ?
Li1 O4 2.041(12) . ?
Li1 O3 2.112(11) . ?
Li1 O5 2.119(11) . ?
C52 O3 1.441(7) . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 O3 1.421(7) . ?
C53 C54 1.513(8) . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54 O4 1.434(6) . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C55 O4 1.417(8) . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C56 O5 1.454(7) . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C57 O5 1.409(8) . ?
C57 C58 1.502(9) . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C58 O6 1.427(7) . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C59 O6 1.434(7) . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 N1 127.18(14) . . ?
N2 U1 O2 145.59(16) . . ?
N1 U1 O2 86.44(15) . . ?
N2 U1 Cl2 98.86(10) . . ?
N1 U1 Cl2 94.39(10) . . ?
O2 U1 Cl2 83.67(11) . . ?
N2 U1 O1 85.93(14) . . ?
N1 U1 O1 146.58(14) . . ?
O2 U1 O1 61.71(15) . . ?
Cl2 U1 O1 73.48(9) . . ?
N2 U1 S1 65.47(11) . . ?
N1 U1 S1 65.41(10) . . ?
O2 U1 S1 148.27(13) . . ?
Cl2 U1 S1 84.21(4) . . ?
O1 U1 S1 140.51(10) . . ?
N2 U1 Cl1 89.51(10) . . ?
N1 U1 Cl1 90.08(10) . . ?
O2 U1 Cl1 82.61(11) . . ?
Cl2 U1 Cl1 165.27(5) . . ?
O1 U1 Cl1 95.22(10) . . ?
S1 U1 Cl1 110.37(5) . . ?
Li1 Cl1 U1 158.4(3) . . ?
C12 S1 C11 98.2(3) . . ?
C12 S1 U1 100.78(19) . . ?
C11 S1 U1 101.32(18) . . ?
C49 O1 C48 109.6(5) . . ?
C49 O1 U1 116.1(4) . . ?
C48 O1 U1 124.3(4) . . ?
C50 O2 C51 116.3(6) . . ?
C50 O2 U1 107.9(4) . . ?
C51 O2 U1 123.9(4) . . ?
C4 N1 C24 113.1(5) . . ?
C4 N1 U1 122.4(4) . . ?
C24 N1 U1 124.3(3) . . ?
C5 N2 C36 114.2(5) . . ?
C5 N2 U1 121.8(4) . . ?
C36 N2 U1 123.9(3) . . ?
C10 C1 C2 120.9(5) . . ?
C10 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 C16 119.4(6) . . ?
C1 C2 C16 121.2(5) . . ?
C2 C3 C4 121.9(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N1 C4 C11 119.2(5) . . ?
N1 C4 C3 125.7(5) . . ?
C11 C4 C3 115.1(5) . . ?
N2 C5 C6 125.4(6) . . ?
N2 C5 C12 119.1(5) . . ?
C6 C5 C12 115.5(5) . . ?
C7 C6 C5 122.6(6) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 118.7(6) . . ?
C6 C7 C20 121.3(6) . . ?
C8 C7 C20 119.9(6) . . ?
C13 C8 C7 121.8(6) . . ?
C13 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C13 C9 C15 111.4(5) . . ?
C13 C9 C14 109.5(5) . . ?
C15 C9 C14 106.7(5) . . ?
C13 C9 C10 110.3(4) . . ?
C15 C9 C10 111.0(5) . . ?
C14 C9 C10 107.8(5) . . ?
C1 C10 C11 117.3(5) . . ?
C1 C10 C9 123.3(5) . . ?
C11 C10 C9 119.4(5) . . ?
C10 C11 C4 124.6(5) . . ?
C10 C11 S1 119.3(4) . . ?
C4 C11 S1 116.1(4) . . ?
C5 C12 C13 124.4(6) . . ?
C5 C12 S1 116.1(4) . . ?
C13 C12 S1 119.5(5) . . ?
C8 C13 C12 116.4(6) . . ?
C8 C13 C9 123.8(5) . . ?
C12 C13 C9 119.8(5) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18A C16 C17 141.0(11) . . ?
C18A C16 C18 53.4(11) . . ?
C17 C16 C18 109.7(9) . . ?
C18A C16 C2 109.2(10) . . ?
C17 C16 C2 109.8(6) . . ?
C18 C16 C2 114.6(6) . . ?
C18A C16 C19 54.4(11) . . ?
C17 C16 C19 108.5(10) . . ?
C18 C16 C19 102.8(8) . . ?
C2 C16 C19 111.2(6) . . ?
C18A C16 C19A 110.5(14) . . ?
C17 C16 C19A 50.4(9) . . ?
C18 C16 C19A 131.6(9) . . ?
C2 C16 C19A 113.8(9) . . ?
C19 C16 C19A 60.2(10) . . ?
C18A C16 C17A 110.9(16) . . ?
C17 C16 C17A 58.4(11) . . ?
C18 C16 C17A 58.3(11) . . ?
C2 C16 C17A 106.7(9) . . ?
C19 C16 C17A 142.1(10) . . ?
C19A C16 C17A 105.7(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C23A C20 C22A 113(3) . . ?
C23A C20 C23 49.6(19) . . ?
C22A C20 C23 65.6(19) . . ?
C23A C20 C22 138.0(19) . . ?
C22A C20 C22 47.6(18) . . ?
C23 C20 C22 107.6(7) . . ?
C23A C20 C7 112.2(19) . . ?
C22A C20 C7 106.1(18) . . ?
C23 C20 C7 113.0(6) . . ?
C22 C20 C7 109.4(6) . . ?
C23A C20 C21 61.2(19) . . ?
C22A C20 C21 143.8(19) . . ?
C23 C20 C21 107.8(6) . . ?
C22 C20 C21 110.1(7) . . ?
C7 C20 C21 108.8(5) . . ?
C23A C20 C21A 107(2) . . ?
C22A C20 C21A 108(2) . . ?
C23 C20 C21A 136.4(15) . . ?
C22 C20 C21A 62.1(13) . . ?
C7 C20 C21A 110.1(15) . . ?
C21 C20 C21A 50.6(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C29 C24 C25 119.8(6) . . ?
C29 C24 N1 118.3(5) . . ?
C25 C24 N1 121.9(5) . . ?
C26 C25 C24 118.6(6) . . ?
C26 C25 C30 119.5(6) . . ?
C24 C25 C30 121.9(6) . . ?
C27 C26 C25 121.9(7) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 119.0(6) . . ?
C28 C29 C33 118.2(6) . . ?
C24 C29 C33 122.5(6) . . ?
C25 C30 C31 111.8(6) . . ?
C25 C30 C32 113.4(7) . . ?
C31 C30 C32 110.0(6) . . ?
C25 C30 H30 107.1 . . ?
C31 C30 H30 107.1 . . ?
C32 C30 H30 107.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 112.8(6) . . ?
C34 C33 C35 111.0(6) . . ?
C29 C33 C35 111.3(7) . . ?
C34 C33 H33 107.2 . . ?
C29 C33 H33 107.2 . . ?
C35 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 118.7(6) . . ?
C41 C36 N2 122.3(5) . . ?
C37 C36 N2 119.0(5) . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 C42 118.7(5) . . ?
C36 C37 C42 122.0(6) . . ?
C39 C38 C37 121.2(6) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.9(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.5(6) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 119.5(5) . . ?
C40 C41 C45 119.5(6) . . ?
C36 C41 C45 121.0(6) . . ?
C43 C42 C37 111.3(5) . . ?
C43 C42 C44 111.2(6) . . ?
C37 C42 C44 111.5(6) . . ?
C43 C42 H42 107.5 . . ?
C37 C42 H42 107.5 . . ?
C44 C42 H42 107.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 109.4(5) . . ?
C46 C45 C41 112.0(6) . . ?
C47 C45 C41 114.5(5) . . ?
C46 C45 H45 106.9 . . ?
C47 C45 H45 106.9 . . ?
C41 C45 H45 106.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 H48A 109.5 . . ?
O1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 105.9(6) . . ?
O1 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O1 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
O2 C50 C49 111.3(6) . . ?
O2 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
O2 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
O2 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 Li1 O4 114.6(5) . . ?
O6 Li1 O3 92.8(5) . . ?
O4 Li1 O3 79.5(4) . . ?
O6 Li1 O5 80.6(4) . . ?
O4 Li1 O5 95.5(5) . . ?
O3 Li1 O5 169.4(5) . . ?
O6 Li1 Cl1 118.7(5) . . ?
O4 Li1 Cl1 126.6(5) . . ?
O3 Li1 Cl1 94.7(4) . . ?
O5 Li1 Cl1 95.8(4) . . ?
O3 C52 H52D 109.5 . . ?
O3 C52 H52E 109.5 . . ?
H52D C52 H52E 109.5 . . ?
O3 C52 H52F 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
O3 C53 C54 105.9(5) . . ?
O3 C53 H53C 110.5 . . ?
C54 C53 H53C 110.5 . . ?
O3 C53 H53D 110.6 . . ?
C54 C53 H53D 110.6 . . ?
H53C C53 H53D 108.7 . . ?
O4 C54 C53 106.4(5) . . ?
O4 C54 H54C 110.4 . . ?
C53 C54 H54C 110.4 . . ?
O4 C54 H54D 110.4 . . ?
C53 C54 H54D 110.4 . . ?
H54C C54 H54D 108.6 . . ?
O4 C55 H55D 109.5 . . ?
O4 C55 H55E 109.5 . . ?
H55D C55 H55E 109.5 . . ?
O4 C55 H55F 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
O5 C56 H56D 109.5 . . ?
O5 C56 H56E 109.5 . . ?
H56D C56 H56E 109.5 . . ?
O5 C56 H56F 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
O5 C57 C58 106.2(6) . . ?
O5 C57 H57C 110.5 . . ?
C58 C57 H57C 110.5 . . ?
O5 C57 H57D 110.5 . . ?
C58 C57 H57D 110.5 . . ?
H57C C57 H57D 108.7 . . ?
O6 C58 C57 107.9(6) . . ?
O6 C58 H58C 110.1 . . ?
C57 C58 H58C 110.1 . . ?
O6 C58 H58D 110.1 . . ?
C57 C58 H58D 110.1 . . ?
H58C C58 H58D 108.4 . . ?
O6 C59 H59D 109.5 . . ?
O6 C59 H59E 109.5 . . ?
H59D C59 H59E 109.5 . . ?
O6 C59 H59F 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C53 O3 C52 112.2(5) . . ?
C53 O3 Li1 110.0(5) . . ?
C52 O3 Li1 123.5(4) . . ?
C55 O4 C54 112.2(5) . . ?
C55 O4 Li1 122.0(5) . . ?
C54 O4 Li1 110.7(5) . . ?
C57 O5 C56 111.4(5) . . ?
C57 O5 Li1 103.4(5) . . ?
C56 O5 Li1 120.0(5) . . ?
C58 O6 C59 112.4(5) . . ?
C58 O6 Li1 113.1(5) . . ?
C59 O6 Li1 124.4(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
N2 U1 Cl1 Li1 71.0(8) . . . . ?
N1 U1 Cl1 Li1 -56.2(8) . . . . ?
O2 U1 Cl1 Li1 -142.6(8) . . . . ?
Cl2 U1 Cl1 Li1 -164.0(8) . . . . ?
O1 U1 Cl1 Li1 156.9(8) . . . . ?
S1 U1 Cl1 Li1 7.5(8) . . . . ?
N2 U1 S1 C12 -30.1(2) . . . . ?
N1 U1 S1 C12 129.9(2) . . . . ?
O2 U1 S1 C12 159.4(3) . . . . ?
Cl2 U1 S1 C12 -132.57(19) . . . . ?
O1 U1 S1 C12 -77.5(2) . . . . ?
Cl1 U1 S1 C12 49.59(19) . . . . ?
N2 U1 S1 C11 -130.8(2) . . . . ?
N1 U1 S1 C11 29.2(2) . . . . ?
O2 U1 S1 C11 58.7(3) . . . . ?
Cl2 U1 S1 C11 126.71(19) . . . . ?
O1 U1 S1 C11 -178.2(2) . . . . ?
Cl1 U1 S1 C11 -51.12(19) . . . . ?
N2 U1 O1 C49 163.7(5) . . . . ?
N1 U1 O1 C49 -23.5(6) . . . . ?
O2 U1 O1 C49 -4.1(5) . . . . ?
Cl2 U1 O1 C49 -95.8(5) . . . . ?
S1 U1 O1 C49 -154.1(4) . . . . ?
Cl1 U1 O1 C49 74.6(5) . . . . ?
N2 U1 O1 C48 -54.4(5) . . . . ?
N1 U1 O1 C48 118.4(5) . . . . ?
O2 U1 O1 C48 137.8(5) . . . . ?
Cl2 U1 O1 C48 46.1(4) . . . . ?
S1 U1 O1 C48 -12.2(5) . . . . ?
Cl1 U1 O1 C48 -143.5(5) . . . . ?
N2 U1 O2 C50 13.1(5) . . . . ?
N1 U1 O2 C50 -155.6(4) . . . . ?
Cl2 U1 O2 C50 109.5(4) . . . . ?
O1 U1 O2 C50 34.9(4) . . . . ?
S1 U1 O2 C50 177.7(3) . . . . ?
Cl1 U1 O2 C50 -65.1(4) . . . . ?
N2 U1 O2 C51 -127.9(5) . . . . ?
N1 U1 O2 C51 63.4(5) . . . . ?
Cl2 U1 O2 C51 -31.4(5) . . . . ?
O1 U1 O2 C51 -106.1(5) . . . . ?
S1 U1 O2 C51 36.7(6) . . . . ?
Cl1 U1 O2 C51 153.9(5) . . . . ?
N2 U1 N1 C4 -10.2(4) . . . . ?
O2 U1 N1 C4 161.8(4) . . . . ?
Cl2 U1 N1 C4 -114.8(3) . . . . ?
O1 U1 N1 C4 178.9(3) . . . . ?
S1 U1 N1 C4 -33.2(3) . . . . ?
Cl1 U1 N1 C4 79.2(3) . . . . ?
N2 U1 N1 C24 174.8(3) . . . . ?
O2 U1 N1 C24 -13.1(4) . . . . ?
Cl2 U1 N1 C24 70.2(4) . . . . ?
O1 U1 N1 C24 3.9(5) . . . . ?
S1 U1 N1 C24 151.8(4) . . . . ?
Cl1 U1 N1 C24 -95.7(4) . . . . ?
N1 U1 N2 C5 11.7(4) . . . . ?
O2 U1 N2 C5 -154.1(3) . . . . ?
Cl2 U1 N2 C5 114.1(4) . . . . ?
O1 U1 N2 C5 -173.3(4) . . . . ?
S1 U1 N2 C5 34.7(3) . . . . ?
Cl1 U1 N2 C5 -78.0(4) . . . . ?
N1 U1 N2 C36 -170.4(4) . . . . ?
O2 U1 N2 C36 23.8(5) . . . . ?
Cl2 U1 N2 C36 -68.0(4) . . . . ?
O1 U1 N2 C36 4.6(4) . . . . ?
S1 U1 N2 C36 -147.4(4) . . . . ?
Cl1 U1 N2 C36 99.9(4) . . . . ?
C10 C1 C2 C3 5.2(8) . . . . ?
C10 C1 C2 C16 -176.6(5) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C16 C2 C3 C4 -178.0(5) . . . . ?
C24 N1 C4 C11 -159.1(5) . . . . ?
U1 N1 C4 C11 25.4(6) . . . . ?
C24 N1 C4 C3 22.0(7) . . . . ?
U1 N1 C4 C3 -153.5(4) . . . . ?
C2 C3 C4 N1 171.6(5) . . . . ?
C2 C3 C4 C11 -7.3(8) . . . . ?
C36 N2 C5 C6 -27.1(7) . . . . ?
U1 N2 C5 C6 151.0(4) . . . . ?
C36 N2 C5 C12 154.5(5) . . . . ?
U1 N2 C5 C12 -27.4(6) . . . . ?
N2 C5 C6 C7 -172.8(5) . . . . ?
C12 C5 C6 C7 5.7(8) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C5 C6 C7 C20 -179.7(5) . . . . ?
C6 C7 C8 C13 -3.7(8) . . . . ?
C20 C7 C8 C13 176.3(5) . . . . ?
C2 C1 C10 C11 -2.8(8) . . . . ?
C2 C1 C10 C9 177.4(5) . . . . ?
C13 C9 C10 C1 137.1(5) . . . . ?
C15 C9 C10 C1 13.0(7) . . . . ?
C14 C9 C10 C1 -103.5(6) . . . . ?
C13 C9 C10 C11 -42.7(7) . . . . ?
C15 C9 C10 C11 -166.7(5) . . . . ?
C14 C9 C10 C11 76.7(6) . . . . ?
C1 C10 C11 C4 -5.2(8) . . . . ?
C9 C10 C11 C4 174.6(5) . . . . ?
C1 C10 C11 S1 175.4(4) . . . . ?
C9 C10 C11 S1 -4.8(7) . . . . ?
N1 C4 C11 C10 -168.9(5) . . . . ?
C3 C4 C11 C10 10.0(8) . . . . ?
N1 C4 C11 S1 10.5(6) . . . . ?
C3 C4 C11 S1 -170.5(4) . . . . ?
C12 S1 C11 C10 43.8(5) . . . . ?
U1 S1 C11 C10 146.6(4) . . . . ?
C12 S1 C11 C4 -135.7(4) . . . . ?
U1 S1 C11 C4 -32.9(4) . . . . ?
N2 C5 C12 C13 169.6(5) . . . . ?
C6 C5 C12 C13 -9.0(8) . . . . ?
N2 C5 C12 S1 -9.6(6) . . . . ?
C6 C5 C12 S1 171.8(4) . . . . ?
C11 S1 C12 C5 136.4(4) . . . . ?
U1 S1 C12 C5 33.1(4) . . . . ?
C11 S1 C12 C13 -42.9(5) . . . . ?
U1 S1 C12 C13 -146.1(4) . . . . ?
C7 C8 C13 C12 0.8(8) . . . . ?
C7 C8 C13 C9 -176.5(5) . . . . ?
C5 C12 C13 C8 5.9(8) . . . . ?
S1 C12 C13 C8 -175.0(4) . . . . ?
C5 C12 C13 C9 -176.7(5) . . . . ?
S1 C12 C13 C9 2.4(7) . . . . ?
C15 C9 C13 C8 -15.1(7) . . . . ?
C14 C9 C13 C8 102.7(6) . . . . ?
C10 C9 C13 C8 -138.9(5) . . . . ?
C15 C9 C13 C12 167.7(5) . . . . ?
C14 C9 C13 C12 -74.5(6) . . . . ?
C10 C9 C13 C12 43.9(6) . . . . ?
C3 C2 C16 C18A 114.0(14) . . . . ?
C1 C2 C16 C18A -64.2(15) . . . . ?
C3 C2 C16 C17 -64.4(11) . . . . ?
C1 C2 C16 C17 117.5(10) . . . . ?
C3 C2 C16 C18 171.7(8) . . . . ?
C1 C2 C16 C18 -6.5(10) . . . . ?
C3 C2 C16 C19 55.7(9) . . . . ?
C1 C2 C16 C19 -122.4(8) . . . . ?
C3 C2 C16 C19A -9.9(13) . . . . ?
C1 C2 C16 C19A 171.9(12) . . . . ?
C3 C2 C16 C17A -126.1(13) . . . . ?
C1 C2 C16 C17A 55.7(14) . . . . ?
C6 C7 C20 C23A 51(2) . . . . ?
C8 C7 C20 C23A -129(2) . . . . ?
C6 C7 C20 C22A -73(2) . . . . ?
C8 C7 C20 C22A 107(2) . . . . ?
C6 C7 C20 C23 -2.9(8) . . . . ?
C8 C7 C20 C23 177.1(6) . . . . ?
C6 C7 C20 C22 -122.8(7) . . . . ?
C8 C7 C20 C22 57.2(8) . . . . ?
C6 C7 C20 C21 116.8(7) . . . . ?
C8 C7 C20 C21 -63.1(8) . . . . ?
C6 C7 C20 C21A 170.7(15) . . . . ?
C8 C7 C20 C21A -9.3(16) . . . . ?
C4 N1 C24 C29 84.8(6) . . . . ?
U1 N1 C24 C29 -99.8(6) . . . . ?
C4 N1 C24 C25 -97.4(6) . . . . ?
U1 N1 C24 C25 78.0(6) . . . . ?
C29 C24 C25 C26 -2.4(10) . . . . ?
N1 C24 C25 C26 179.8(6) . . . . ?
C29 C24 C25 C30 178.9(6) . . . . ?
N1 C24 C25 C30 1.1(10) . . . . ?
C24 C25 C26 C27 -0.5(11) . . . . ?
C30 C25 C26 C27 178.2(7) . . . . ?
C25 C26 C27 C28 1.6(13) . . . . ?
C26 C27 C28 C29 0.2(12) . . . . ?
C27 C28 C29 C24 -3.0(11) . . . . ?
C27 C28 C29 C33 -176.2(7) . . . . ?
C25 C24 C29 C28 4.1(10) . . . . ?
N1 C24 C29 C28 -178.0(6) . . . . ?
C25 C24 C29 C33 177.0(7) . . . . ?
N1 C24 C29 C33 -5.1(10) . . . . ?
C26 C25 C30 C31 -74.5(9) . . . . ?
C24 C25 C30 C31 104.1(8) . . . . ?
C26 C25 C30 C32 50.5(9) . . . . ?
C24 C25 C30 C32 -130.8(7) . . . . ?
C28 C29 C33 C34 73.2(9) . . . . ?
C24 C29 C33 C34 -99.8(8) . . . . ?
C28 C29 C33 C35 -52.3(9) . . . . ?
C24 C29 C33 C35 134.7(7) . . . . ?
C5 N2 C36 C41 108.0(6) . . . . ?
U1 N2 C36 C41 -70.0(6) . . . . ?
C5 N2 C36 C37 -74.7(6) . . . . ?
U1 N2 C36 C37 107.2(5) . . . . ?
C41 C36 C37 C38 -0.7(9) . . . . ?
N2 C36 C37 C38 -178.0(6) . . . . ?
C41 C36 C37 C42 178.3(6) . . . . ?
N2 C36 C37 C42 1.0(9) . . . . ?
C36 C37 C38 C39 2.4(10) . . . . ?
C42 C37 C38 C39 -176.6(6) . . . . ?
C37 C38 C39 C40 -2.2(11) . . . . ?
C38 C39 C40 C41 0.2(10) . . . . ?
C39 C40 C41 C36 1.5(9) . . . . ?
C39 C40 C41 C45 -179.2(6) . . . . ?
C37 C36 C41 C40 -1.2(9) . . . . ?
N2 C36 C41 C40 176.0(5) . . . . ?
C37 C36 C41 C45 179.5(5) . . . . ?
N2 C36 C41 C45 -3.3(9) . . . . ?
C38 C37 C42 C43 58.4(9) . . . . ?
C36 C37 C42 C43 -120.6(7) . . . . ?
C38 C37 C42 C44 -66.4(8) . . . . ?
C36 C37 C42 C44 114.7(7) . . . . ?
C40 C41 C45 C46 90.3(7) . . . . ?
C36 C41 C45 C46 -90.4(7) . . . . ?
C40 C41 C45 C47 -35.0(9) . . . . ?
C36 C41 C45 C47 144.3(6) . . . . ?
C48 O1 C49 C50 -172.4(6) . . . . ?
U1 O1 C49 C50 -25.2(7) . . . . ?
C51 O2 C50 C49 75.8(8) . . . . ?
U1 O2 C50 C49 -68.6(6) . . . . ?
O1 C49 C50 O2 62.7(8) . . . . ?
U1 Cl1 Li1 O6 -92.1(9) . . . . ?
U1 Cl1 Li1 O4 91.6(9) . . . . ?
U1 Cl1 Li1 O3 172.0(4) . . . . ?
U1 Cl1 Li1 O5 -9.7(11) . . . . ?
O3 C53 C54 O4 57.3(7) . . . . ?
O5 C57 C58 O6 55.7(8) . . . . ?
C54 C53 O3 C52 176.8(5) . . . . ?
C54 C53 O3 Li1 -41.8(6) . . . . ?
O6 Li1 O3 C53 129.0(5) . . . . ?
O4 Li1 O3 C53 14.5(5) . . . . ?
O5 Li1 O3 C53 77(4) . . . . ?
Cl1 Li1 O3 C53 -111.9(5) . . . . ?
O6 Li1 O3 C52 -94.8(6) . . . . ?
O4 Li1 O3 C52 150.7(5) . . . . ?
O5 Li1 O3 C52 -146(3) . . . . ?
Cl1 Li1 O3 C52 24.3(7) . . . . ?
C53 C54 O4 C55 174.7(6) . . . . ?
C53 C54 O4 Li1 -45.4(7) . . . . ?
O6 Li1 O4 C55 65.0(8) . . . . ?
O3 Li1 O4 C55 153.4(5) . . . . ?
O5 Li1 O4 C55 -17.2(7) . . . . ?
Cl1 Li1 O4 C55 -118.6(7) . . . . ?
O6 Li1 O4 C54 -70.4(7) . . . . ?
O3 Li1 O4 C54 18.0(5) . . . . ?
O5 Li1 O4 C54 -152.6(4) . . . . ?
Cl1 Li1 O4 C54 106.0(6) . . . . ?
C58 C57 O5 C56 176.2(6) . . . . ?
C58 C57 O5 Li1 -53.6(7) . . . . ?
O6 Li1 O5 C57 31.0(5) . . . . ?
O4 Li1 O5 C57 145.1(5) . . . . ?
O3 Li1 O5 C57 83(4) . . . . ?
Cl1 Li1 O5 C57 -87.2(5) . . . . ?
O6 Li1 O5 C56 155.7(5) . . . . ?
O4 Li1 O5 C56 -90.2(6) . . . . ?
O3 Li1 O5 C56 -152(4) . . . . ?
Cl1 Li1 O5 C56 37.6(7) . . . . ?
C57 C58 O6 C59 -175.0(6) . . . . ?
C57 C58 O6 Li1 -27.9(8) . . . . ?
O4 Li1 O6 C58 -92.8(7) . . . . ?
O3 Li1 O6 C58 -172.5(5) . . . . ?
O5 Li1 O6 C58 -0.9(6) . . . . ?
Cl1 Li1 O6 C58 90.6(7) . . . . ?
O4 Li1 O6 C59 49.7(8) . . . . ?
O3 Li1 O6 C59 -30.1(7) . . . . ?
O5 Li1 O6 C59 141.5(5) . . . . ?
Cl1 Li1 O6 C59 -127.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.22
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.121