# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       Raymond@berkeley.edu
_publ_contact_author_name        ' Raymond, K.'
loop_
_publ_author_name
'Chengbao Ni'
D.Shuh
'K. Raymond'

data_Tetramer
_database_code_depnum_ccdc_archive 'CCDC 816794'
#TrackingRef '- CIF_5LiOMeTAM_Uranyl.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C88 H88 N16 O44 U4, 8(C4 H12 N), 10.56(C H4 O), 2.4(H2O)'
_chemical_formula_sum            'C130.56 H231.04 N24 O56.86 U4'
_chemical_formula_weight         3993.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4(1)/acd'
_symmetry_space_group_name_Hall  '-I 4bd 2c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   30.576(4)
_cell_length_b                   30.576(4)
_cell_length_c                   45.263(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     42316(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9192
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16192
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'

_exptl_special_details           
;
The crystal was grown by diffusing Et2O into a 50:1 MeOH/
DMF solution at room temperauture.
;

_diffrn_ambient_temperature      150(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            179300
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.36
_reflns_number_total             9701
_reflns_number_gt                7219
_reflns_threshold_expression     >2sigma(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^ > 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.

Structure Contains Solvent Accessible VOIDS of . 481.00 A**3
PLATON SQUEEZ was employed and the result is shown at the end of this file.

PLAT430_ALERT_2_A Short Inter D...A Contact O44 .. O44 .. 2.49 Ang.
O44 was modeled as a partially occupied water molecule. it forms hydrogen
bonding with its couterpart.

PLAT430_ALERT_2_B Short Inter D...A Contact O8 .. O41 .. 2.73 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O11 .. O40 .. 2.75 Ang.
O40 and O41 are the methanol oxygen atoms. The H atoms for the OH groups
cannot be located. It is likely that these OH groups form hydrogen
bonding with the amide oxygen atoms (O8 and O11). Thus, the distances
are quite short.

PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O40
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O41
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O42
These are C-O distances in methanol.

CHEMW01_ALERT_1_C The difference between the given and expected weight
for compound is greater 1 mass unit. Check that all hydrogen
atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
Some hydrogen atoms for methanol and water were added into the reported
formula, but not included in the calculated formula by the program.

PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O42A
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O44
these are partially occupied water molecules.

;

_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^)+(0.0853P)^2^+495.7256P] 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         9701
_refine_ls_number_parameters     570
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.002
_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 0.117675(9) 0.711456(10) 0.049130(6) 0.03413(13) Uani 1 1 d . . .
O1 O 0.16522(18) 0.6830(2) 0.06217(13) 0.0476(14) Uani 1 1 d . . .
O2 O 0.07046(17) 0.74005(18) 0.03627(12) 0.0393(12) Uani 1 1 d . . .
O3 O 0.11189(17) 0.74690(18) 0.09621(11) 0.0369(12) Uani 1 1 d . . .
O4 O 0.15097(18) 0.7811(2) 0.05087(11) 0.0427(14) Uani 1 1 d . . .
O5 O 0.09853(19) 0.6559(2) 0.01594(12) 0.0463(14) Uani 1 1 d . . .
O6 O 0.15202(18) 0.7182(2) 0.00298(12) 0.0492(15) Uani 1 1 d . . .
O7 O 0.1925(3) 0.7395(4) -0.08472(15) 0.097(3) Uani 1 1 d . . .
O8 O 0.0267(3) 0.5937(3) -0.05122(15) 0.072(2) Uani 1 1 d . . .
O9 O -0.0126(2) 0.6276(2) 0.04211(13) 0.0471(14) Uani 1 1 d . . .
O10 O 0.08490(18) 0.82310(17) 0.17185(11) 0.0388(12) Uani 1 1 d . . .
O11 O 0.1745(3) 0.9157(3) 0.04572(18) 0.083(2) Uani 1 1 d . . .
N1 N 0.2022(3) 0.7583(3) -0.03705(18) 0.069(3) Uani 1 1 d . . .
H1B H 0.1916 0.7568 -0.0190 0.083 Uiso 1 1 calc R . .
N2 N 0.0403(3) 0.5976(3) -0.00236(18) 0.057(2) Uani 1 1 d . . .
H2B H 0.0587 0.6064 0.0114 0.068 Uiso 1 1 calc R . .
N3 N 0.0807(2) 0.7566(2) 0.15057(14) 0.0367(15) Uani 1 1 d . . .
H3A H 0.0857 0.7412 0.1345 0.044 Uiso 1 1 calc R . .
N4 N 0.1696(3) 0.8531(3) 0.02099(18) 0.066(2) Uani 1 1 d . . .
H4A H 0.1652 0.8247 0.0214 0.079 Uiso 1 1 calc R . .
C1 C 0.2396(4) 0.7859(5) -0.0425(3) 0.096(5) Uani 1 1 d . . .
H1C H 0.2479 0.8009 -0.0242 0.144 Uiso 1 1 calc R . .
H1D H 0.2322 0.8076 -0.0577 0.144 Uiso 1 1 calc R . .
H1E H 0.2641 0.7679 -0.0494 0.144 Uiso 1 1 calc R . .
C2 C 0.1828(3) 0.7347(4) -0.0584(2) 0.067(3) Uani 1 1 d . . .
C3 C 0.1498(3) 0.7010(4) -0.0493(2) 0.060(3) Uani 1 1 d . . .
C4 C 0.1297(3) 0.6760(4) -0.0715(2) 0.060(3) Uani 1 1 d . . .
H4B H 0.1379 0.6806 -0.0915 0.071 Uiso 1 1 calc R . .
C5 C 0.0990(4) 0.6456(4) -0.0652(2) 0.060(3) Uani 1 1 d . . .
H5A H 0.0862 0.6291 -0.0808 0.072 Uiso 1 1 calc R . .
C6 C 0.0858(3) 0.6381(3) -0.03579(19) 0.048(2) Uani 1 1 d . . .
C7 C 0.1060(3) 0.6615(3) -0.01285(18) 0.044(2) Uani 1 1 d . . .
C8 C 0.1369(3) 0.6953(3) -0.02005(19) 0.047(2) Uani 1 1 d . . .
C9 C 0.0491(3) 0.6077(3) -0.0302(2) 0.054(2) Uani 1 1 d . . .
C10 C 0.0016(4) 0.5725(3) 0.0069(2) 0.065(3) Uani 1 1 d . . .
H10A H 0.0103 0.5509 0.0220 0.078 Uiso 1 1 calc R . .
H10B H -0.0102 0.5564 -0.0103 0.078 Uiso 1 1 calc R . .
C11 C -0.0337(3) 0.6024(3) 0.0194(2) 0.052(2) Uani 1 1 d . . .
H11A H -0.0455 0.6219 0.0039 0.063 Uiso 1 1 calc R . .
H11B H -0.0580 0.5850 0.0278 0.063 Uiso 1 1 calc R . .
C12 C -0.0415(3) 0.6570(3) 0.05610(19) 0.0427(19) Uani 1 1 d . . .
H12A H -0.0619 0.6406 0.0690 0.051 Uiso 1 1 calc R . .
H12B H -0.0590 0.6726 0.0410 0.051 Uiso 1 1 calc R . .
C13 C 0.0605(3) 0.7339(2) 0.17569(17) 0.0358(17) Uani 1 1 d . . .
H13A H 0.0379 0.7135 0.1682 0.043 Uiso 1 1 calc R . .
H13B H 0.0458 0.7556 0.1885 0.043 Uiso 1 1 calc R . .
C14 C 0.0919(3) 0.7986(3) 0.15009(17) 0.0358(17) Uani 1 1 d . . .
C15 C 0.1131(3) 0.8153(3) 0.12317(18) 0.0372(17) Uani 1 1 d . . .
C16 C 0.1250(3) 0.8601(3) 0.1230(2) 0.048(2) Uani 1 1 d . . .
H16A H 0.1199 0.8778 0.1399 0.057 Uiso 1 1 calc R . .
C17 C 0.1437(3) 0.8779(3) 0.0982(2) 0.049(2) Uani 1 1 d . . .
H17A H 0.1509 0.9081 0.0982 0.059 Uiso 1 1 calc R . .
C18 C 0.1529(3) 0.8525(3) 0.07249(19) 0.0438(19) Uani 1 1 d . . .
C19 C 0.1429(2) 0.8081(3) 0.07310(17) 0.0367(18) Uani 1 1 d . . .
C20 C 0.1219(2) 0.7891(3) 0.09855(18) 0.0355(17) Uani 1 1 d . . .
C21 C 0.1674(3) 0.8757(3) 0.0457(2) 0.057(2) Uani 1 1 d . . .
C22 C 0.1791(6) 0.8745(5) -0.0073(3) 0.113(6) Uani 1 1 d . . .
H22A H 0.1803 0.8525 -0.0230 0.170 Uiso 1 1 calc R . .
H22B H 0.2073 0.8896 -0.0060 0.170 Uiso 1 1 calc R . .
H22C H 0.1560 0.8958 -0.0117 0.170 Uiso 1 1 calc R . .
N5 N 1.0000 0.7500 0.9663(2) 0.044(2) Uani 1 2 d S . .
C23 C 0.9950(3) 0.7101(3) 0.9854(2) 0.051(2) Uani 1 1 d . . .
H23A H 1.0200 0.7079 0.9988 0.076 Uiso 1 1 calc R . .
H23B H 0.9936 0.6840 0.9729 0.076 Uiso 1 1 calc R . .
H23C H 0.9680 0.7125 0.9969 0.076 Uiso 1 1 calc R . .
C24 C 0.9601(4) 0.7549(4) 0.9470(2) 0.072(3) Uani 1 1 d . . .
H24A H 0.9615 0.7828 0.9364 0.108 Uiso 1 1 calc R . .
H24B H 0.9338 0.7542 0.9594 0.108 Uiso 1 1 calc R . .
H24C H 0.9590 0.7308 0.9328 0.108 Uiso 1 1 calc R . .
N6 N 0.7300(6) 0.7823(7) 0.8624(4) 0.076(8) Uani 0.56(2) 1 d PD A 1
C25 C 0.7690(8) 0.7755(8) 0.8424(6) 0.080(10) Uani 0.56(2) 1 d PD A 1
H25A H 0.7687 0.7976 0.8267 0.121 Uiso 0.56(2) 1 calc PR A 1
H25B H 0.7675 0.7463 0.8336 0.121 Uiso 0.56(2) 1 calc PR A 1
H25C H 0.7960 0.7783 0.8539 0.121 Uiso 0.56(2) 1 calc PR A 1
C26 C 0.6892(7) 0.7900(10) 0.8444(6) 0.125(14) Uani 0.56(2) 1 d PD A 1
H26A H 0.6931 0.8160 0.8320 0.187 Uiso 0.56(2) 1 calc PR A 1
H26B H 0.6643 0.7945 0.8577 0.187 Uiso 0.56(2) 1 calc PR A 1
H26C H 0.6837 0.7645 0.8318 0.187 Uiso 0.56(2) 1 calc PR A 1
C27 C 0.7241(7) 0.7410(8) 0.8810(5) 0.100(12) Uani 0.56(2) 1 d PD A 1
H27A H 0.7457 0.7408 0.8970 0.149 Uiso 0.56(2) 1 calc PR A 1
H27B H 0.7284 0.7152 0.8685 0.149 Uiso 0.56(2) 1 calc PR A 1
H27C H 0.6946 0.7405 0.8893 0.149 Uiso 0.56(2) 1 calc PR A 1
C28 C 0.7378(8) 0.8208(7) 0.8822(5) 0.092(8) Uani 0.56(2) 1 d PD A 1
H28A H 0.7389 0.8476 0.8702 0.138 Uiso 0.56(2) 1 calc PR A 1
H28B H 0.7657 0.8171 0.8926 0.138 Uiso 0.56(2) 1 calc PR A 1
H28C H 0.7140 0.8231 0.8966 0.138 Uiso 0.56(2) 1 calc PR A 1
N6A N 0.7319(6) 0.7594(7) 0.8589(4) 0.061(9) Uani 0.44(2) 1 d PD A 2
C25A C 0.7757(8) 0.7767(11) 0.8486(8) 0.13(3) Uani 0.44(2) 1 d PD A 2
H25D H 0.7974 0.7729 0.8643 0.200 Uiso 0.44(2) 1 calc PR A 2
H25E H 0.7730 0.8079 0.8439 0.200 Uiso 0.44(2) 1 calc PR A 2
H25F H 0.7851 0.7607 0.8310 0.200 Uiso 0.44(2) 1 calc PR A 2
C26A C 0.7002(9) 0.7570(11) 0.8333(5) 0.110(17) Uani 0.44(2) 1 d PD A 2
H26D H 0.7085 0.7785 0.8182 0.166 Uiso 0.44(2) 1 calc PR A 2
H26E H 0.6705 0.7633 0.8403 0.166 Uiso 0.44(2) 1 calc PR A 2
H26F H 0.7009 0.7276 0.8247 0.166 Uiso 0.44(2) 1 calc PR A 2
C27A C 0.7377(9) 0.7139(6) 0.8717(5) 0.069(8) Uani 0.44(2) 1 d PD A 2
H27D H 0.7556 0.7157 0.8896 0.103 Uiso 0.44(2) 1 calc PR A 2
H27E H 0.7523 0.6952 0.8572 0.103 Uiso 0.44(2) 1 calc PR A 2
H27F H 0.7091 0.7016 0.8766 0.103 Uiso 0.44(2) 1 calc PR A 2
C28A C 0.7137(5) 0.7908(4) 0.8816(4) 0.076(10) Uani 0.44(2) 1 d PD A 2
H28D H 0.7334 0.7918 0.8987 0.115 Uiso 0.44(2) 1 calc PR A 2
H28E H 0.6847 0.7809 0.8879 0.115 Uiso 0.44(2) 1 calc PR A 2
H28F H 0.7114 0.8201 0.8729 0.115 Uiso 0.44(2) 1 calc PR A 2
N7 N 0.7481(5) 0.8773(4) 0.0051(4) 0.121(7) Uani 0.50 1 d PRDU A -1
C29 C 0.7866(5) 0.9055(4) -0.0034(4) 0.129(9) Uani 0.50 1 d PRDU A -1
H29A H 0.8136 0.8924 0.0043 0.193 Uiso 0.50 1 calc PR A -1
H29B H 0.7829 0.9348 0.0050 0.193 Uiso 0.50 1 calc PR A -1
H29C H 0.7883 0.9076 -0.0250 0.193 Uiso 0.50 1 calc PR A -1
C30 C 0.7462(8) 0.8722(9) 0.0383(4) 0.137(10) Uani 0.50 1 d PDU A -1
H30A H 0.7532 0.9002 0.0477 0.206 Uiso 0.50 1 calc PR A -1
H30B H 0.7674 0.8500 0.0445 0.206 Uiso 0.50 1 calc PR A -1
H30C H 0.7167 0.8630 0.0441 0.206 Uiso 0.50 1 calc PR A -1
C31 C 0.7515(9) 0.8331(5) -0.0095(6) 0.125(10) Uani 0.50 1 d PDU A -1
H31A H 0.7563 0.8370 -0.0308 0.188 Uiso 0.50 1 calc PR A -1
H31B H 0.7244 0.8167 -0.0063 0.188 Uiso 0.50 1 calc PR A -1
H31C H 0.7761 0.8169 -0.0010 0.188 Uiso 0.50 1 calc PR A -1
C32 C 0.7069(4) 0.8992(3) -0.0058(3) 0.123(9) Uani 0.50 1 d PDU A -1
H32A H 0.6821 0.8898 0.0064 0.185 Uiso 0.50 1 calc PR A -1
H32B H 0.7016 0.8911 -0.0264 0.185 Uiso 0.50 1 calc PR A -1
H32C H 0.7102 0.9310 -0.0043 0.185 Uiso 0.50 1 calc PR A -1
O40 O 0.8830(4) 0.5187(3) 0.0602(3) 0.157(6) Uani 1 1 d RD . .
C40 C 0.8801(4) 0.4890(3) 0.0371(3) 0.26(2) Uani 1 1 d RD . .
H40A H 0.8819 0.5046 0.0183 0.393 Uiso 1 1 calc R . .
H40B H 0.8522 0.4734 0.0383 0.393 Uiso 1 1 calc R . .
H40C H 0.9043 0.4680 0.0385 0.393 Uiso 1 1 calc R . .
O41 O 0.0162(4) 0.8462(4) 0.9148(2) 0.113(4) Uani 1 1 d D . .
C41 C 0.0040(7) 0.8455(6) 0.8851(3) 0.139(7) Uani 1 1 d D . .
H41A H -0.0223 0.8633 0.8823 0.208 Uiso 1 1 calc R . .
H41B H -0.0022 0.8153 0.8791 0.208 Uiso 1 1 calc R . .
H41C H 0.0278 0.8572 0.8730 0.208 Uiso 1 1 calc R . .
O42 O 0.7356(7) 0.6782(7) 0.8077(6) 0.150(10) Uani 0.63(2) 1 d PD B 1
C42 C 0.7748(13) 0.6592(13) 0.7996(10) 0.21(2) Uani 0.63(2) 1 d PD B 1
H42A H 0.7990 0.6750 0.8090 0.320 Uiso 0.63(2) 1 calc PR B 1
H42B H 0.7780 0.6606 0.7781 0.320 Uiso 0.63(2) 1 calc PR B 1
H42C H 0.7751 0.6286 0.8060 0.320 Uiso 0.63(2) 1 calc PR B 1
O42A O 0.6980(8) 0.6434(14) 0.8069(8) 0.154(19) Uani 0.37(2) 1 d P B 2
O44 O 0.2403(14) 0.9795(12) 0.0267(13) 0.15(2) Uani 0.25 1 d P C -1

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 0.02930(17) 0.0507(2) 0.02234(18) -0.00135(12) 0.00143(11) 0.00539(12)
O1 0.039(3) 0.066(4) 0.038(3) -0.006(3) 0.001(3) 0.013(3)
O2 0.033(3) 0.049(3) 0.035(3) 0.005(3) -0.003(2) 0.004(2)
O3 0.039(3) 0.043(3) 0.028(3) -0.001(2) 0.003(2) -0.002(2)
O4 0.036(3) 0.064(4) 0.028(3) 0.001(3) 0.008(2) -0.007(3)
O5 0.050(3) 0.061(4) 0.028(3) -0.007(3) 0.001(3) 0.006(3)
O6 0.041(3) 0.079(4) 0.027(3) -0.006(3) 0.009(3) -0.002(3)
O7 0.072(5) 0.187(10) 0.033(4) -0.005(5) 0.017(4) -0.041(6)
O8 0.096(6) 0.074(5) 0.047(4) -0.019(4) -0.006(4) -0.015(4)
O9 0.044(3) 0.054(4) 0.043(3) -0.008(3) -0.006(3) 0.001(3)
O10 0.047(3) 0.040(3) 0.029(3) -0.003(2) 0.006(2) -0.005(2)
O11 0.108(7) 0.065(5) 0.076(5) 0.020(4) 0.033(5) -0.014(4)
N1 0.058(5) 0.118(8) 0.033(4) -0.007(5) 0.017(4) -0.014(5)
N2 0.067(5) 0.055(5) 0.049(5) -0.007(4) -0.002(4) 0.004(4)
N3 0.048(4) 0.037(3) 0.024(3) -0.004(3) 0.005(3) -0.004(3)
N4 0.083(6) 0.071(6) 0.044(5) 0.020(4) 0.018(4) 0.005(5)
C1 0.067(8) 0.169(15) 0.052(7) -0.013(8) 0.020(6) -0.040(8)
C2 0.053(6) 0.105(9) 0.043(6) -0.005(6) 0.015(5) 0.005(6)
C3 0.049(5) 0.098(8) 0.034(5) -0.005(5) 0.010(4) 0.014(5)
C4 0.053(6) 0.100(8) 0.027(5) -0.010(5) 0.004(4) 0.010(5)
C5 0.065(6) 0.077(7) 0.038(5) -0.026(5) -0.003(5) 0.014(5)
C6 0.057(5) 0.055(5) 0.032(5) -0.011(4) 0.001(4) 0.015(4)
C7 0.041(4) 0.059(5) 0.032(4) -0.008(4) -0.003(3) 0.017(4)
C8 0.033(4) 0.074(6) 0.033(5) -0.012(4) 0.005(3) 0.013(4)
C9 0.068(6) 0.048(5) 0.045(6) -0.021(4) -0.003(5) 0.014(5)
C10 0.088(8) 0.049(6) 0.058(6) -0.012(5) -0.002(6) -0.014(5)
C11 0.060(6) 0.056(6) 0.040(5) -0.004(4) -0.008(4) -0.015(4)
C12 0.034(4) 0.056(5) 0.037(5) 0.008(4) -0.003(3) 0.007(4)
C13 0.044(4) 0.035(4) 0.029(4) -0.001(3) 0.004(3) -0.003(3)
C14 0.035(4) 0.043(4) 0.029(4) 0.001(3) -0.006(3) -0.006(3)
C15 0.040(4) 0.041(4) 0.031(4) 0.000(3) 0.000(3) -0.002(3)
C16 0.059(6) 0.044(5) 0.040(5) 0.000(4) 0.007(4) -0.008(4)
C17 0.059(6) 0.042(5) 0.046(5) 0.004(4) 0.008(4) -0.010(4)
C18 0.035(4) 0.055(5) 0.042(5) 0.006(4) 0.003(4) -0.002(4)
C19 0.027(4) 0.056(5) 0.027(4) 0.008(4) -0.001(3) 0.000(3)
C20 0.034(4) 0.043(4) 0.029(4) 0.002(3) -0.004(3) 0.003(3)
C21 0.057(6) 0.058(6) 0.056(6) 0.013(5) 0.012(5) 0.000(5)
C22 0.169(16) 0.110(11) 0.061(8) 0.035(8) 0.048(9) 0.006(10)
N5 0.044(6) 0.058(6) 0.031(5) 0.000 0.000 0.014(5)
C23 0.058(6) 0.048(5) 0.045(5) 0.001(4) 0.010(4) 0.003(4)
C24 0.076(8) 0.078(8) 0.062(7) -0.013(6) -0.025(6) 0.017(6)
N6 0.051(11) 0.105(19) 0.072(16) 0.002(13) -0.014(10) -0.007(11)
C25 0.054(14) 0.11(2) 0.074(19) 0.002(15) 0.039(15) -0.011(14)
C26 0.063(16) 0.15(3) 0.16(3) 0.05(3) -0.044(19) -0.001(19)
C27 0.046(13) 0.18(3) 0.073(18) 0.04(2) -0.007(12) -0.023(17)
C28 0.091(19) 0.102(19) 0.083(17) 0.000(15) 0.025(14) 0.004(15)
N6A 0.026(10) 0.14(3) 0.017(9) 0.006(13) 0.002(7) -0.028(13)
C25A 0.06(2) 0.29(8) 0.05(2) 0.04(3) -0.007(19) 0.02(3)
C26A 0.08(2) 0.17(4) 0.08(2) 0.06(3) -0.057(19) -0.06(3)
C27A 0.057(17) 0.10(2) 0.045(15) 0.000(14) 0.007(12) -0.003(14)
C28A 0.08(2) 0.11(3) 0.042(15) 0.019(16) 0.008(14) 0.018(18)
N7 0.059(7) 0.088(9) 0.216(19) 0.015(15) -0.038(11) 0.010(12)
C29 0.055(12) 0.104(16) 0.23(2) 0.013(19) -0.047(16) -0.011(14)
C30 0.087(15) 0.115(17) 0.21(2) 0.03(2) -0.032(19) 0.005(15)
C31 0.063(11) 0.088(13) 0.23(3) 0.002(17) -0.018(19) -0.009(16)
C32 0.062(13) 0.098(16) 0.21(2) 0.003(18) -0.060(15) 0.021(14)
O40 0.228(16) 0.075(7) 0.170(12) -0.029(8) -0.071(11) 0.048(8)
C40 0.28(3) 0.14(2) 0.36(4) -0.18(3) -0.17(3) 0.09(2)
O41 0.148(10) 0.121(8) 0.072(6) 0.032(6) 0.017(6) 0.035(7)
C41 0.174(18) 0.153(17) 0.090(13) 0.017(11) 0.023(13) 0.051(15)
O42 0.131(19) 0.125(17) 0.20(2) 0.019(15) -0.071(16) 0.006(13)
C42 0.26(6) 0.14(3) 0.24(5) 0.03(3) 0.09(4) 0.08(4)
O42A 0.042(13) 0.27(4) 0.15(3) 0.13(3) -0.044(15) -0.037(19)
O44 0.12(3) 0.06(2) 0.26(6) -0.01(3) 0.12(4) -0.01(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 O2 1.785(5) . ?
U1 O1 1.794(6) . ?
U1 O5 2.342(6) . ?
U1 O6 2.347(5) . ?
U1 O4 2.362(6) . ?
U1 O10 2.365(5) 27_465 ?
U1 O3 2.397(5) . ?
O3 C20 1.329(10) . ?
O4 C19 1.324(10) . ?
O5 C7 1.334(10) . ?
O6 C8 1.337(10) . ?
O7 C2 1.237(12) . ?
O8 C9 1.246(11) . ?
O9 C12 1.411(10) . ?
O9 C11 1.435(10) . ?
O10 C14 1.255(9) . ?
O10 U1 2.365(5) 20_666 ?
O11 C21 1.243(12) . ?
N1 C2 1.343(14) . ?
N1 C1 1.443(14) . ?
N1 H1B 0.8800 . ?
N2 C9 1.327(13) . ?
N2 C10 1.471(13) . ?
N2 H2B 0.8800 . ?
N3 C14 1.330(10) . ?
N3 C13 1.469(9) . ?
N3 H3A 0.8800 . ?
N4 C21 1.314(13) . ?
N4 C22 1.466(13) . ?
N4 H4A 0.8800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C2 C3 1.497(16) . ?
C3 C8 1.393(12) . ?
C3 C4 1.403(14) . ?
C4 C5 1.351(15) . ?
C4 H4B 0.9500 . ?
C5 C6 1.412(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.404(12) . ?
C6 C9 1.478(14) . ?
C7 C8 1.438(13) . ?
C10 C11 1.526(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.507(12) 27_465 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C12 1.507(12) 20_666 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.471(11) . ?
C15 C20 1.399(11) . ?
C15 C16 1.417(11) . ?
C16 C17 1.370(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.427(12) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(12) . ?
C18 C21 1.474(12) . ?
C19 C20 1.442(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N5 C23 1.502(10) 10_664 ?
N5 C23 1.502(10) . ?
N5 C24 1.507(11) 10_664 ?
N5 C24 1.507(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N6 C28 1.497(16) . ?
N6 C26 1.510(16) . ?
N6 C25 1.512(16) . ?
N6 C27 1.527(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N6A C28A 1.513(16) . ?
N6A C26A 1.514(16) . ?
N6A C25A 1.514(16) . ?
N6A C27A 1.518(17) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
N7 C31 1.508(14) . ?
N7 C29 1.5080 . ?
N7 C32 1.511(12) . ?
N7 C30 1.512(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O40 C40 1.3845 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O41 C41 1.398(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O42 C42 1.380(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 179.7(3) . . ?
O2 U1 O5 86.8(2) . . ?
O1 U1 O5 93.5(2) . . ?
O2 U1 O6 91.6(2) . . ?
O1 U1 O6 88.4(2) . . ?
O5 U1 O6 66.7(2) . . ?
O2 U1 O4 85.3(2) . . ?
O1 U1 O4 94.4(2) . . ?
O5 U1 O4 141.56(19) . . ?
O6 U1 O4 76.0(2) . . ?
O2 U1 O10 90.5(2) . 27_465 ?
O1 U1 O10 89.6(2) . 27_465 ?
O5 U1 O10 77.1(2) . 27_465 ?
O6 U1 O10 143.6(2) . 27_465 ?
O4 U1 O10 140.39(18) . 27_465 ?
O2 U1 O3 90.5(2) . . ?
O1 U1 O3 89.2(2) . . ?
O5 U1 O3 151.59(19) . . ?
O6 U1 O3 141.7(2) . . ?
O4 U1 O3 66.08(18) . . ?
O10 U1 O3 74.62(18) 27_465 . ?
C20 O3 U1 119.5(5) . . ?
C19 O4 U1 120.5(5) . . ?
C7 O5 U1 119.3(6) . . ?
C8 O6 U1 119.6(5) . . ?
C12 O9 C11 112.4(7) . . ?
C14 O10 U1 151.8(5) . 20_666 ?
C2 N1 C1 122.7(9) . . ?
C2 N1 H1B 118.7 . . ?
C1 N1 H1B 118.7 . . ?
C9 N2 C10 123.7(9) . . ?
C9 N2 H2B 118.2 . . ?
C10 N2 H2B 118.2 . . ?
C14 N3 C13 125.4(6) . . ?
C14 N3 H3A 117.3 . . ?
C13 N3 H3A 117.3 . . ?
C21 N4 C22 121.1(10) . . ?
C21 N4 H4A 119.5 . . ?
C22 N4 H4A 119.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
O7 C2 N1 121.5(11) . . ?
O7 C2 C3 120.6(10) . . ?
N1 C2 C3 117.9(9) . . ?
C8 C3 C4 119.1(10) . . ?
C8 C3 C2 122.5(9) . . ?
C4 C3 C2 118.3(9) . . ?
C5 C4 C3 122.1(9) . . ?
C5 C4 H4B 118.9 . . ?
C3 C4 H4B 118.9 . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 119.4(9) . . ?
C7 C6 C9 121.9(8) . . ?
C5 C6 C9 118.6(8) . . ?
O5 C7 C6 125.5(9) . . ?
O5 C7 C8 115.3(7) . . ?
C6 C7 C8 119.2(8) . . ?
O6 C8 C3 125.3(9) . . ?
O6 C8 C7 115.2(7) . . ?
C3 C8 C7 119.5(9) . . ?
O8 C9 N2 122.2(10) . . ?
O8 C9 C6 120.2(9) . . ?
N2 C9 C6 117.5(8) . . ?
N2 C10 C11 111.3(8) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O9 C11 C10 105.6(7) . . ?
O9 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
O9 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
O9 C12 C13 110.1(6) . 27_465 ?
O9 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 27_465 . ?
O9 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 27_465 . ?
H12A C12 H12B 108.1 . . ?
N3 C13 C12 113.0(7) . 20_666 ?
N3 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 20_666 . ?
N3 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 20_666 . ?
H13A C13 H13B 107.8 . . ?
O10 C14 N3 121.2(7) . . ?
O10 C14 C15 121.2(7) . . ?
N3 C14 C15 117.5(7) . . ?
C20 C15 C16 120.0(8) . . ?
C20 C15 C14 123.1(7) . . ?
C16 C15 C14 116.9(7) . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 122.3(8) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C19 C18 C17 118.1(8) . . ?
C19 C18 C21 123.4(8) . . ?
C17 C18 C21 118.2(8) . . ?
O4 C19 C18 123.5(7) . . ?
O4 C19 C20 116.0(7) . . ?
C18 C19 C20 120.5(8) . . ?
O3 C20 C15 125.1(7) . . ?
O3 C20 C19 115.5(7) . . ?
C15 C20 C19 119.3(7) . . ?
O11 C21 N4 120.7(9) . . ?
O11 C21 C18 121.5(10) . . ?
N4 C21 C18 117.6(9) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N5 C23 109.8(9) 10_664 . ?
C23 N5 C24 109.3(7) 10_664 10_664 ?
C23 N5 C24 109.6(6) . 10_664 ?
C23 N5 C24 109.6(6) 10_664 . ?
C23 N5 C24 109.3(7) . . ?
C24 N5 C24 109.3(11) 10_664 . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 N6 C26 109.4(14) . . ?
C28 N6 C25 109.9(13) . . ?
C26 N6 C25 110.4(14) . . ?
C28 N6 C27 110.0(14) . . ?
C26 N6 C27 109.2(13) . . ?
C25 N6 C27 108.0(13) . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28A N6A C26A 108.6(14) . . ?
C28A N6A C25A 108.1(15) . . ?
C26A N6A C25A 110.4(14) . . ?
C28A N6A C27A 111.4(12) . . ?
C26A N6A C27A 108.9(14) . . ?
C25A N6A C27A 109.5(14) . . ?
N6A C25A H25D 109.5 . . ?
N6A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
N6A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N6A C26A H26D 109.5 . . ?
N6A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
N6A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N6A C27A H27D 109.5 . . ?
N6A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N6A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N6A C28A H28D 109.5 . . ?
N6A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
N6A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C31 N7 C29 110.3(10) . . ?
C31 N7 C32 108.3(12) . . ?
C29 N7 C32 108.4(7) . . ?
C31 N7 C30 110.3(12) . . ?
C29 N7 C30 110.0(10) . . ?
C32 N7 C30 109.6(11) . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O40 C40 H40A 109.5 . . ?
O40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O40 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.346
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.192

# 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 0.294 -0.044 0.125 541 115 ' '
2 0.794 0.044 0.125 541 115 ' '
3 0.294 0.044 0.375 541 115 ' '
4 0.794 -0.044 0.375 541 115 ' '
5 0.206 0.044 0.625 541 115 ' '
6 0.706 -0.044 0.625 541 115 ' '
7 0.206 -0.044 0.875 541 115 ' '
8 0.706 0.044 0.875 541 115 ' '
9 0.206 0.456 0.125 541 115 ' '
10 0.706 0.456 0.375 541 115 ' '
11 0.794 0.456 0.625 541 115 ' '
12 0.294 0.456 0.875 541 115 ' '
13 0.706 0.544 0.125 541 115 ' '
14 0.206 0.544 0.375 541 115 ' '
15 0.294 0.544 0.625 541 115 ' '
16 0.794 0.544 0.875 541 115 ' '
_platon_squeeze_details          
;
;

#===END

data_Monomer
_database_code_depnum_ccdc_archive 'CCDC 816795'
#TrackingRef '- CIF_5LiOMeTAM_Uranyl.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C49.5 H64.5 O25.5 N8 U2 K4, 2(C4 H12 N) 2.5 (C H4 O), 1.5 (H2 O)'
_chemical_formula_sum            'C60 H101.5 K4 N10 O29.5 U2'
_chemical_formula_weight         2066.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   9.9029(11)
_cell_length_b                   18.940(2)
_cell_length_c                   22.970(3)
_cell_angle_alpha                105.053(2)
_cell_angle_beta                 94.779(2)
_cell_angle_gamma                102.429(2)
_cell_volume                     4018.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9717
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      50.35

_exptl_crystal_description       Rod
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2085
_exptl_absorpt_coefficient_mu    4.302
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      149(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61989
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         25.38
_reflns_number_total             14601
_reflns_number_gt                12984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (2009-7) (Bruker, 2009)'
_computing_cell_refinement       'SAINT (7.60A) (Bruker, 2008)'
_computing_data_reduction        'SAINT (7.60A) (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97

_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.

PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) .. 5.02 Ratio
This is the methanol molecule coordinated to the K ions. it usually shows
large thermal motion.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O37
PLAT430_ALERT_2_B Short Inter D...A Contact O9 .. O37 ... 2.84 Ang.
O37 is an isolated water molecule, the hydrogen atoms of which can not
be located on the difference map. One of the H atoms participates in
hydrogen bonding with O9.

PLAT413_ALERT_2_A Short Inter XH3 .. XHn H39B .. H55B . 1.89 Ang.
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H10K .. H39C .. 1.90 Ang.
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H12B .. H39A .. 2.05 Ang.
H39A, H39B and H39C are the hydrogen atoms on C39, which is partially
occupied.

PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ....... 0.50 Ratio
The whole structure is a three dimensional network. However the asymmetric
contains one'C49.5 H60.5 O27.5 N8 U2 K4' unit. If this is considered as one
molecule, then Z = 2. In addition, the hydrogen atoms of H2O or some
methanol molecules could not be located, but they were included in the
reported formula. These are possible reasons for the alerts.

;

_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^)+(0.0221P)^2^+7.9502P] 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         14601
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.853213(13) 0.276486(7) 0.280132(5) 0.02275(4) Uani 1 1 d . . .
U2 U 1.100900(13) -0.244563(7) 0.211807(5) 0.02200(4) Uani 1 1 d . . .
K1 K 1.13733(9) 0.32946(5) 0.41767(4) 0.03692(19) Uani 1 1 d . . .
K2 K 0.76947(9) 0.15245(4) 0.39544(4) 0.03176(17) Uani 1 1 d D . .
K3 K 1.10724(9) -0.11316(4) 0.10717(4) 0.0374(2) Uani 1 1 d . . .
K4 K 1.25886(8) -0.30363(4) 0.06007(4) 0.03090(17) Uani 1 1 d D . .
O1 O 0.9609(3) 0.22749(13) 0.31323(11) 0.0274(5) Uani 1 1 d . A .
O2 O 0.7455(3) 0.32825(15) 0.25153(12) 0.0359(6) Uani 1 1 d . . .
O3 O 1.0536(3) 0.34972(15) 0.26328(11) 0.0354(6) Uani 1 1 d . . .
O4 O 0.9148(2) 0.37743(13) 0.37140(11) 0.0284(5) Uani 1 1 d . . .
O5 O 0.7002(2) 0.26410(12) 0.35442(11) 0.0267(5) Uani 1 1 d . A .
O6 O 0.6818(2) 0.16200(13) 0.23263(10) 0.0257(5) Uani 1 1 d . . .
O7 O 0.8754(3) 0.22141(13) 0.17783(11) 0.0285(5) Uani 1 1 d . . .
O8 O 0.9045(3) 0.59574(15) 0.47254(15) 0.0548(9) Uani 1 1 d . . .
O9 O 0.3605(3) 0.28428(15) 0.45173(13) 0.0403(7) Uani 1 1 d . . .
O10 O 0.5018(3) 0.06619(14) 0.35148(12) 0.0341(6) Uani 1 1 d . A .
O11 O 0.3123(3) 0.00732(16) 0.13295(13) 0.0459(7) Uani 1 1 d . . .
O12 O 0.8144(3) 0.19371(16) -0.01001(12) 0.0417(7) Uani 1 1 d . . .
O101 O 1.2390(2) -0.20102(13) 0.17595(11) 0.0264(5) Uani 1 1 d . . .
O102 O 0.9580(3) -0.29014(14) 0.24360(12) 0.0337(6) Uani 1 1 d . . .
O103 O 1.2289(3) -0.32058(13) 0.23173(12) 0.0324(6) Uani 1 1 d . . .
O104 O 1.2100(3) -0.18343(14) 0.31302(11) 0.0314(6) Uani 1 1 d . . .
O105 O 1.0583(3) -0.12238(13) 0.25233(11) 0.0302(6) Uani 1 1 d . . .
O106 O 0.9280(2) -0.23186(13) 0.13737(11) 0.0266(5) Uani 1 1 d . . .
O107 O 1.0364(3) -0.34689(13) 0.12288(11) 0.0287(5) Uani 1 1 d . . .
O108 O 1.2906(4) -0.11248(18) 0.50435(13) 0.0570(9) Uani 1 1 d . . .
O109 O 0.863(6) 0.045(3) 0.337(3) 0.063(12) Uani 0.32 1 d PD A 1
O10A O 0.900(3) 0.0565(15) 0.3477(16) 0.060(5) Uani 0.68 1 d PD A 2
O110 O 0.8920(3) -0.03948(15) 0.12270(13) 0.0419(7) Uani 1 1 d . . .
O111 O 0.5220(3) -0.25644(19) 0.04849(15) 0.0543(8) Uani 1 1 d . . .
O112 O 0.8024(4) -0.56543(16) 0.02445(15) 0.0548(8) Uani 1 1 d . . .
N1 N 1.0286(3) 0.52482(17) 0.41630(14) 0.0353(7) Uani 1 1 d . . .
H1A H 1.0336 0.4795 0.3956 0.042 Uiso 1 1 calc R . .
N2 N 0.4438(3) 0.21069(18) 0.37695(16) 0.0406(8) Uani 1 1 d . A .
H2B H 0.5079 0.2086 0.3527 0.049 Uiso 1 1 calc R . .
N3 N 0.4584(3) 0.04888(17) 0.22139(14) 0.0335(7) Uani 1 1 d . . .
H3A H 0.5321 0.0830 0.2436 0.040 Uiso 1 1 calc R . .
N4 N 0.9733(3) 0.22735(19) 0.07416(14) 0.0374(8) Uani 1 1 d . . .
H4A H 0.9891 0.2323 0.1135 0.045 Uiso 1 1 calc R . .
N101 N 1.2995(4) -0.20133(19) 0.41946(15) 0.0397(8) Uani 1 1 d . . .
H10B H 1.2764 -0.2197 0.3797 0.048 Uiso 1 1 calc R . .
N102 N 0.9435(4) -0.00457(19) 0.25513(16) 0.0440(9) Uani 1 1 d . A .
H10C H 0.9748 -0.0421 0.2342 0.053 Uiso 1 1 calc R . .
N103 N 0.7041(3) -0.17790(19) 0.11577(16) 0.0415(8) Uani 1 1 d . . .
H10D H 0.7823 -0.1740 0.1389 0.050 Uiso 1 1 calc R . .
N104 N 1.0023(4) -0.49646(18) 0.08477(16) 0.0440(9) Uani 1 1 d . . .
H10E H 1.0507 -0.4517 0.1074 0.053 Uiso 1 1 calc R . .
C1 C 1.1424(5) 0.5888(2) 0.4199(2) 0.0436(10) Uani 1 1 d . . .
H1B H 1.2152 0.5714 0.3979 0.065 Uiso 1 1 calc R . .
H1C H 1.1814 0.6145 0.4627 0.065 Uiso 1 1 calc R . .
H1D H 1.1075 0.6239 0.4015 0.065 Uiso 1 1 calc R . .
C2 C 0.9170(4) 0.5322(2) 0.44320(17) 0.0367(9) Uani 1 1 d . . .
C3 C 0.8056(4) 0.4631(2) 0.43676(17) 0.0314(8) Uani 1 1 d . . .
C4 C 0.6891(4) 0.4705(2) 0.46762(18) 0.0382(9) Uani 1 1 d . . .
H4B H 0.6867 0.5186 0.4928 0.046 Uiso 1 1 calc R . .
C5 C 0.5806(4) 0.4102(2) 0.46201(18) 0.0361(9) Uani 1 1 d . . .
H5A H 0.5052 0.4167 0.4841 0.043 Uiso 1 1 calc R . .
C6 C 0.5777(4) 0.3380(2) 0.42398(16) 0.0284(8) Uani 1 1 d . A .
C7 C 0.6914(4) 0.32877(19) 0.39225(15) 0.0249(7) Uani 1 1 d . . .
C8 C 0.8080(4) 0.3918(2) 0.40068(16) 0.0269(7) Uani 1 1 d . A .
C9 C 0.4533(4) 0.2757(2) 0.41845(17) 0.0305(8) Uani 1 1 d . . .
C10 C 0.3344(4) 0.1427(2) 0.3691(2) 0.0531(13) Uani 1 1 d . . .
H10F H 0.2889 0.1236 0.3260 0.064 Uiso 1 1 calc R A .
H10G H 0.2625 0.1546 0.3949 0.064 Uiso 1 1 calc R . .
C11 C 0.3936(5) 0.0826(2) 0.3861(2) 0.0459(11) Uani 1 1 d . A .
H11A H 0.4316 0.0999 0.4301 0.055 Uiso 1 1 calc R . .
H11B H 0.3181 0.0362 0.3787 0.055 Uiso 1 1 calc R . .
C12 C 0.4644(4) -0.0048(2) 0.30597(18) 0.0378(9) Uani 1 1 d . . .
H12A H 0.4110 -0.0432 0.3231 0.045 Uiso 1 1 calc R A .
H12B H 0.5507 -0.0199 0.2950 0.045 Uiso 1 1 calc R . .
C13 C 0.3778(4) -0.0038(2) 0.24896(17) 0.0365(9) Uani 1 1 d . A .
H13A H 0.3510 -0.0550 0.2198 0.044 Uiso 1 1 calc R . .
H13B H 0.2912 0.0115 0.2593 0.044 Uiso 1 1 calc R . .
C14 C 0.4246(4) 0.0473(2) 0.16366(17) 0.0309(8) Uani 1 1 d . . .
C15 C 0.5316(4) 0.09350(19) 0.13754(16) 0.0268(7) Uani 1 1 d . . .
C16 C 0.5114(4) 0.0807(2) 0.07339(17) 0.0319(8) Uani 1 1 d . . .
H16A H 0.4277 0.0475 0.0496 0.038 Uiso 1 1 calc R . .
C17 C 0.6115(4) 0.1157(2) 0.04533(16) 0.0321(8) Uani 1 1 d . . .
H17A H 0.5950 0.1069 0.0024 0.039 Uiso 1 1 calc R . .
C18 C 0.7380(4) 0.16418(19) 0.07870(15) 0.0262(7) Uani 1 1 d . . .
C19 C 0.7599(4) 0.17789(18) 0.14197(15) 0.0244(7) Uani 1 1 d . . .
C20 C 0.6534(4) 0.14347(18) 0.17215(15) 0.0237(7) Uani 1 1 d . . .
C21 C 0.8442(4) 0.1965(2) 0.04456(16) 0.0311(8) Uani 1 1 d . . .
C22 C 1.0894(5) 0.2532(3) 0.0440(2) 0.0487(11) Uani 1 1 d . . .
H22A H 1.1629 0.2914 0.0740 0.073 Uiso 1 1 calc R . .
H22B H 1.0569 0.2751 0.0129 0.073 Uiso 1 1 calc R . .
H22C H 1.1269 0.2104 0.0247 0.073 Uiso 1 1 calc R . .
C23 C 1.0556(6) 0.4042(3) 0.2316(3) 0.0725(17) Uani 1 1 d . . .
H23A H 1.1519 0.4249 0.2265 0.109 Uiso 1 1 calc R . .
H23B H 1.0180 0.4449 0.2549 0.109 Uiso 1 1 calc R . .
H23C H 0.9981 0.3808 0.1915 0.109 Uiso 1 1 calc R . .
C101 C 1.3787(5) -0.2392(3) 0.4521(2) 0.0502(11) Uani 1 1 d . . .
H10H H 1.3885 -0.2859 0.4239 0.075 Uiso 1 1 calc R . .
H10I H 1.3294 -0.2513 0.4849 0.075 Uiso 1 1 calc R . .
H10J H 1.4716 -0.2061 0.4696 0.075 Uiso 1 1 calc R . .
C102 C 1.2609(4) -0.1393(2) 0.44816(18) 0.0401(10) Uani 1 1 d . . .
C103 C 1.1808(4) -0.1055(2) 0.40994(17) 0.0356(9) Uani 1 1 d . . .
C104 C 1.1223(5) -0.0469(2) 0.44027(19) 0.0462(11) Uani 1 1 d . . .
H10K H 1.1360 -0.0307 0.4836 0.055 Uiso 1 1 calc R . .
C105 C 1.0474(5) -0.0138(2) 0.40892(19) 0.0457(11) Uani 1 1 d . . .
H10L H 1.0099 0.0257 0.4307 0.055 Uiso 1 1 calc R . .
C106 C 1.0230(4) -0.0360(2) 0.34455(18) 0.0359(9) Uani 1 1 d . A .
C107 C 1.0781(4) -0.0950(2) 0.31293(16) 0.0292(8) Uani 1 1 d . . .
C108 C 1.1585(4) -0.1295(2) 0.34623(16) 0.0295(8) Uani 1 1 d . . .
C109 C 0.9463(5) 0.0069(2) 0.3150(2) 0.0452(11) Uani 1 1 d . . .
C110 C 0.8900(5) 0.0434(2) 0.2234(2) 0.0515(12) Uani 1 1 d . . .
H11C H 0.9215 0.0967 0.2485 0.062 Uiso 1 1 calc R A .
H11D H 0.7865 0.0291 0.2171 0.062 Uiso 1 1 calc R . .
C111 C 0.9415(5) 0.0352(2) 0.1630(2) 0.0485(11) Uani 1 1 d . A .
H11E H 0.9107 0.0711 0.1435 0.058 Uiso 1 1 calc R . .
H11F H 1.0450 0.0486 0.1697 0.058 Uiso 1 1 calc R . .
C112 C 0.7511(5) -0.0577(3) 0.0932(2) 0.0481(11) Uani 1 1 d . . .
H11G H 0.7471 -0.0819 0.0492 0.058 Uiso 1 1 calc R . .
H11H H 0.7192 -0.0108 0.0977 0.058 Uiso 1 1 calc R . .
C113 C 0.6555(5) -0.1097(3) 0.1195(2) 0.0492(11) Uani 1 1 d . . .
H11I H 0.6524 -0.0840 0.1627 0.059 Uiso 1 1 calc R . .
H11J H 0.5597 -0.1232 0.0969 0.059 Uiso 1 1 calc R . .
C114 C 0.6374(4) -0.2456(2) 0.07950(19) 0.0375(9) Uani 1 1 d . . .
C115 C 0.7069(4) -0.3081(2) 0.07798(17) 0.0342(9) Uani 1 1 d . . .
C116 C 0.6289(4) -0.3821(2) 0.0471(2) 0.0455(10) Uani 1 1 d . . .
H11K H 0.5341 -0.3899 0.0303 0.055 Uiso 1 1 calc R . .
C117 C 0.6851(4) -0.4423(2) 0.0407(2) 0.0447(10) Uani 1 1 d . . .
H11L H 0.6294 -0.4911 0.0191 0.054 Uiso 1 1 calc R . .
C118 C 0.8234(4) -0.4340(2) 0.06507(17) 0.0354(9) Uani 1 1 d . . .
C119 C 0.9041(4) -0.36152(19) 0.09711(15) 0.0263(7) Uani 1 1 d . . .
C120 C 0.8444(4) -0.29770(19) 0.10445(16) 0.0267(7) Uani 1 1 d . . .
C121 C 0.8759(5) -0.5036(2) 0.05648(18) 0.0401(10) Uani 1 1 d . . .
C122 C 1.0627(6) -0.5602(2) 0.0794(2) 0.0554(13) Uani 1 1 d . . .
H12C H 1.1409 -0.5477 0.1123 0.083 Uiso 1 1 calc R . .
H12D H 1.0966 -0.5726 0.0400 0.083 Uiso 1 1 calc R . .
H12E H 0.9917 -0.6036 0.0821 0.083 Uiso 1 1 calc R . .
C123 C 1.1956(5) -0.3736(3) 0.2649(2) 0.0578(13) Uani 1 1 d . . .
H12F H 1.2798 -0.3893 0.2762 0.087 Uiso 1 1 calc R . .
H12G H 1.1242 -0.4178 0.2397 0.087 Uiso 1 1 calc R . .
H12H H 1.1598 -0.3507 0.3019 0.087 Uiso 1 1 calc R . .
O31 O 0.9654(4) 0.25616(17) 0.48471(15) 0.0556(8) Uani 1 1 d . . .
H31 H 0.9896 0.3027 0.5021 0.083 Uiso 1 1 calc R . .
C31 C 1.0460(6) 0.2188(4) 0.5145(3) 0.093(2) Uani 1 1 d . . .
H31A H 1.1446 0.2462 0.5220 0.140 Uiso 1 1 calc R . .
H31B H 1.0355 0.1673 0.4887 0.140 Uiso 1 1 calc R . .
H31C H 1.0136 0.2172 0.5534 0.140 Uiso 1 1 calc R . .
O32 O 1.2500(4) 0.4229(2) 0.35785(16) 0.0768(12) Uani 1 1 d . . .
H32 H 1.1975 0.3939 0.3263 0.115 Uiso 1 1 calc R . .
C32 C 1.3797(7) 0.4543(5) 0.3423(3) 0.120(3) Uani 1 1 d . . .
H32A H 1.3646 0.4810 0.3120 0.180 Uiso 1 1 calc R . .
H32B H 1.4251 0.4140 0.3253 0.180 Uiso 1 1 calc R . .
H32C H 1.4396 0.4898 0.3789 0.180 Uiso 1 1 calc R . .
O33 O 1.3293(13) -0.3806(9) 0.1369(8) 0.076(5) Uani 0.51 1 d PD B 1
H33 H 1.3072 -0.3604 0.1706 0.114 Uiso 0.51 1 calc PR B 1
C33 C 1.4113(8) -0.4276(4) 0.1443(3) 0.090(2) Uani 0.51 1 d PD B 1
H33A H 1.4046 -0.4374 0.1839 0.135 Uiso 0.51 1 calc PR B 1
H33B H 1.5086 -0.4041 0.1424 0.135 Uiso 0.51 1 calc PR B 1
H33C H 1.3797 -0.4753 0.1118 0.135 Uiso 0.51 1 calc PR B 1
O33A O 1.3879(13) -0.3564(8) 0.1443(7) 0.069(5) Uani 0.49 1 d PD C 2
H33D H 1.3432 -0.3420 0.1728 0.103 Uiso 0.49 1 calc PR C 2
C33A C 1.4113(8) -0.4276(4) 0.1443(3) 0.090(2) Uani 0.49 1 d PD C 2
H33E H 1.4585 -0.4244 0.1844 0.135 Uiso 0.49 1 calc PR C 2
H33F H 1.4700 -0.4425 0.1132 0.135 Uiso 0.49 1 calc PR C 2
H33G H 1.3215 -0.4652 0.1351 0.135 Uiso 0.49 1 calc PR C 2
O34 O 1.0262(10) -0.0585(5) 0.0047(3) 0.075(2) Uani 0.50 1 d P D -1
H34 H 0.9726 -0.0798 -0.0285 0.113 Uiso 0.50 1 calc PR D -1
C34 C 1.0343(19) 0.0187(7) 0.0207(5) 0.090(5) Uani 0.50 1 d P D -1
H34A H 1.0454 0.0370 -0.0152 0.135 Uiso 0.50 1 calc PR D -1
H34B H 1.1147 0.0453 0.0524 0.135 Uiso 0.50 1 calc PR D -1
H34C H 0.9484 0.0279 0.0360 0.135 Uiso 0.50 1 calc PR D -1
O35 O 0.7691(7) 0.5652(4) 0.2393(3) 0.148(3) Uani 1 1 d . E -1
H35 H 0.8276 0.6014 0.2339 0.223 Uiso 1 1 calc R E -1
C35 C 0.8073(8) 0.5564(4) 0.2964(3) 0.103(2) Uani 1 1 d . E -1
H35A H 0.8838 0.5993 0.3195 0.155 Uiso 1 1 calc R E -1
H35B H 0.8380 0.5096 0.2911 0.155 Uiso 1 1 calc R E -1
H35C H 0.7268 0.5542 0.3185 0.155 Uiso 1 1 calc R E -1
O36 O 0.2088(4) 0.2625(4) 0.19774(19) 0.1033(18) Uani 1 1 d . . .
H36 H 0.1556 0.2869 0.2159 0.155 Uiso 1 1 calc R . .
C36 C 0.2620(11) 0.2244(5) 0.2353(6) 0.149(5) Uani 1 1 d . . .
H36A H 0.3199 0.1938 0.2133 0.224 Uiso 1 1 calc R . .
H36B H 0.1844 0.1916 0.2469 0.224 Uiso 1 1 calc R . .
H36C H 0.3188 0.2611 0.2721 0.224 Uiso 1 1 calc R . .
O37 O 0.3679(5) 0.3498(3) 0.5782(2) 0.1123(17) Uani 1 1 d . . .
O38 O 0.1900(8) 0.1251(4) 0.0947(4) 0.070(2) Uani 0.50 1 d P . .
O39 O 0.5726(12) 0.9533(7) 0.4492(5) 0.122(4) Uani 0.50 1 d P . .
H39 H 0.6066 0.9500 0.4829 0.183 Uiso 0.50 1 calc PR . .
C39 C 0.6799(15) 0.9644(7) 0.4132(6) 0.086(4) Uani 0.50 1 d P . .
H39A H 0.6443 0.9780 0.3776 0.129 Uiso 0.50 1 calc PR . .
H39B H 0.7109 0.9178 0.3998 0.129 Uiso 0.50 1 calc PR . .
H39C H 0.7588 1.0052 0.4374 0.129 Uiso 0.50 1 calc PR . .
N51 N 0.5468(4) 0.3584(2) 0.13608(18) 0.0516(10) Uani 1 1 d . . .
C51 C 0.4868(6) 0.2767(3) 0.1256(4) 0.085(2) Uani 1 1 d . . .
H51A H 0.4875 0.2498 0.0830 0.127 Uiso 1 1 calc R . .
H51B H 0.3904 0.2685 0.1343 0.127 Uiso 1 1 calc R . .
H51C H 0.5427 0.2577 0.1524 0.127 Uiso 1 1 calc R . .
C52 C 0.6985(6) 0.3717(5) 0.1316(3) 0.097(2) Uani 1 1 d . . .
H52A H 0.7116 0.3426 0.0913 0.145 Uiso 1 1 calc R . .
H52B H 0.7460 0.3557 0.1632 0.145 Uiso 1 1 calc R . .
H52C H 0.7379 0.4255 0.1372 0.145 Uiso 1 1 calc R . .
C53 C 0.4759(7) 0.3829(4) 0.0878(3) 0.093(2) Uani 1 1 d . . .
H53A H 0.4845 0.3517 0.0476 0.140 Uiso 1 1 calc R . .
H53B H 0.5197 0.4359 0.0919 0.140 Uiso 1 1 calc R . .
H53C H 0.3768 0.3773 0.0920 0.140 Uiso 1 1 calc R . .
C54 C 0.5235(7) 0.4006(4) 0.1979(3) 0.0817(18) Uani 1 1 d . . .
H54A H 0.5662 0.3820 0.2291 0.123 Uiso 1 1 calc R . .
H54B H 0.4229 0.3929 0.1993 0.123 Uiso 1 1 calc R . .
H54C H 0.5662 0.4545 0.2057 0.123 Uiso 1 1 calc R . .
N52 N 0.6531(4) 0.7832(2) 0.3039(2) 0.0597(11) Uani 1 1 d . . .
C55 C 0.7737(6) 0.7892(4) 0.3486(3) 0.0713(16) Uani 1 1 d . F .
H55A H 0.7456 0.7558 0.3740 0.107 Uiso 1 1 calc R . .
H55B H 0.8066 0.8414 0.3744 0.107 Uiso 1 1 calc R . .
H55C H 0.8490 0.7743 0.3270 0.107 Uiso 1 1 calc R . .
C56 C 0.7008(13) 0.8442(8) 0.2674(6) 0.065(3) Uani 0.51 1 d P F 1
H56A H 0.7170 0.8952 0.2950 0.098 Uiso 0.51 1 calc PR F 1
H56B H 0.6272 0.8369 0.2335 0.098 Uiso 0.51 1 calc PR F 1
H56C H 0.7873 0.8375 0.2513 0.098 Uiso 0.51 1 calc PR F 1
C57 C 0.5172(12) 0.7914(8) 0.3171(7) 0.076(4) Uani 0.51 1 d P F 1
H57A H 0.4770 0.7537 0.3371 0.114 Uiso 0.51 1 calc PR F 1
H57B H 0.4563 0.7841 0.2791 0.114 Uiso 0.51 1 calc PR F 1
H57C H 0.5255 0.8421 0.3441 0.114 Uiso 0.51 1 calc PR F 1
C58 C 0.6279(13) 0.7085(8) 0.2528(9) 0.126(7) Uani 0.51 1 d P F 1
H58A H 0.6133 0.6661 0.2705 0.188 Uiso 0.51 1 calc PR F 1
H58B H 0.7094 0.7088 0.2313 0.188 Uiso 0.51 1 calc PR F 1
H58C H 0.5450 0.7030 0.2240 0.188 Uiso 0.51 1 calc PR F 1
C56A C 0.6838(14) 0.7936(8) 0.2504(6) 0.066(3) Uani 0.49 1 d P F 2
H56D H 0.7233 0.7527 0.2289 0.100 Uiso 0.49 1 calc PR F 2
H56E H 0.7520 0.8420 0.2577 0.100 Uiso 0.49 1 calc PR F 2
H56F H 0.5985 0.7936 0.2255 0.100 Uiso 0.49 1 calc PR F 2
C57A C 0.584(2) 0.8384(10) 0.3440(9) 0.109(6) Uani 0.49 1 d P F 2
H57D H 0.5574 0.8203 0.3787 0.164 Uiso 0.49 1 calc PR F 2
H57E H 0.5004 0.8421 0.3202 0.164 Uiso 0.49 1 calc PR F 2
H57F H 0.6497 0.8881 0.3589 0.164 Uiso 0.49 1 calc PR F 2
C58A C 0.5554(14) 0.7062(8) 0.3000(6) 0.094(5) Uani 0.49 1 d P F 2
H58D H 0.5474 0.7017 0.3412 0.141 Uiso 0.49 1 calc PR F 2
H58E H 0.5940 0.6656 0.2773 0.141 Uiso 0.49 1 calc PR F 2
H58F H 0.4627 0.7023 0.2790 0.141 Uiso 0.49 1 calc PR F 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 0.02584(7) 0.02015(7) 0.01945(7) 0.00241(5) 0.00281(5) 0.00390(5)
U2 0.02543(7) 0.02085(7) 0.02000(7) 0.00478(5) 0.00365(5) 0.00746(5)
K1 0.0319(4) 0.0416(5) 0.0326(4) 0.0017(4) 0.0014(4) 0.0112(4)
K2 0.0355(4) 0.0281(4) 0.0312(4) 0.0050(3) 0.0048(3) 0.0110(3)
K3 0.0306(4) 0.0238(4) 0.0538(5) 0.0046(4) 0.0101(4) 0.0051(3)
K4 0.0305(4) 0.0302(4) 0.0296(4) 0.0024(3) 0.0034(3) 0.0100(3)
O1 0.0312(13) 0.0234(12) 0.0267(13) 0.0064(10) 0.0056(11) 0.0055(10)
O2 0.0376(15) 0.0348(14) 0.0379(15) 0.0134(12) 0.0028(12) 0.0116(12)
O3 0.0361(15) 0.0366(15) 0.0280(14) 0.0079(12) 0.0034(11) -0.0008(12)
O4 0.0277(13) 0.0244(12) 0.0281(13) 0.0005(10) 0.0070(11) 0.0035(10)
O5 0.0304(13) 0.0198(12) 0.0258(13) 0.0004(10) 0.0060(10) 0.0042(10)
O6 0.0300(13) 0.0239(12) 0.0189(12) 0.0038(10) 0.0011(10) 0.0011(10)
O7 0.0280(13) 0.0301(13) 0.0211(12) 0.0029(10) 0.0018(10) 0.0004(11)
O8 0.067(2) 0.0264(15) 0.057(2) -0.0094(14) 0.0320(17) -0.0001(14)
O9 0.0284(14) 0.0398(15) 0.0498(17) 0.0058(13) 0.0126(13) 0.0082(12)
O10 0.0324(14) 0.0328(14) 0.0317(14) 0.0082(11) 0.0011(11) -0.0005(11)
O11 0.0374(16) 0.0476(17) 0.0395(16) 0.0128(14) -0.0070(13) -0.0129(13)
O12 0.0469(17) 0.0533(18) 0.0245(14) 0.0148(13) 0.0066(12) 0.0064(14)
O101 0.0276(13) 0.0249(12) 0.0238(12) 0.0033(10) 0.0038(10) 0.0047(10)
O102 0.0340(14) 0.0384(15) 0.0338(14) 0.0155(12) 0.0107(12) 0.0112(12)
O103 0.0398(15) 0.0266(13) 0.0330(14) 0.0116(11) 0.0073(12) 0.0085(11)
O104 0.0380(15) 0.0344(14) 0.0224(13) 0.0041(11) 0.0031(11) 0.0154(12)
O105 0.0369(14) 0.0266(13) 0.0271(13) 0.0029(11) 0.0032(11) 0.0140(11)
O106 0.0251(13) 0.0238(12) 0.0254(13) 0.0042(10) -0.0041(10) 0.0009(10)
O107 0.0281(13) 0.0233(12) 0.0305(13) 0.0018(10) 0.0009(11) 0.0057(10)
O108 0.081(2) 0.0553(19) 0.0231(15) 0.0056(14) -0.0015(15) 0.0029(17)
O109 0.07(2) 0.07(2) 0.07(3) 0.022(14) 0.04(2) 0.05(2)
O10A 0.087(15) 0.051(6) 0.056(7) 0.010(4) 0.027(9) 0.047(9)
O110 0.0451(17) 0.0376(15) 0.0515(18) 0.0170(14) 0.0102(14) 0.0218(13)
O111 0.0278(16) 0.064(2) 0.064(2) 0.0172(17) -0.0100(15) 0.0043(14)
O112 0.068(2) 0.0271(15) 0.0533(19) -0.0043(14) 0.0142(17) -0.0055(14)
N1 0.0398(19) 0.0257(16) 0.0332(18) 0.0014(14) 0.0103(15) -0.0003(14)
N2 0.0291(18) 0.0307(17) 0.053(2) -0.0007(16) 0.0120(16) 0.0004(14)
N3 0.0358(18) 0.0289(16) 0.0276(17) 0.0072(13) 0.0001(14) -0.0063(14)
N4 0.0371(19) 0.049(2) 0.0244(16) 0.0125(15) 0.0061(14) 0.0042(16)
N101 0.044(2) 0.044(2) 0.0266(17) 0.0098(15) -0.0037(15) 0.0034(16)
N102 0.057(2) 0.0341(18) 0.047(2) 0.0068(16) 0.0115(18) 0.0296(17)
N103 0.0292(18) 0.044(2) 0.050(2) 0.0112(17) -0.0043(16) 0.0120(15)
N104 0.059(2) 0.0259(17) 0.044(2) 0.0041(15) 0.0120(18) 0.0093(16)
C1 0.045(2) 0.033(2) 0.044(2) 0.0064(19) 0.008(2) -0.0045(18)
C2 0.047(2) 0.0267(19) 0.029(2) 0.0001(16) 0.0105(18) 0.0028(17)
C3 0.037(2) 0.0241(18) 0.0276(19) 0.0005(15) 0.0085(16) 0.0031(16)
C4 0.045(2) 0.0265(19) 0.039(2) -0.0015(17) 0.0140(19) 0.0098(17)
C5 0.035(2) 0.032(2) 0.040(2) 0.0028(17) 0.0149(18) 0.0095(17)
C6 0.0291(19) 0.0284(18) 0.0287(19) 0.0063(15) 0.0056(15) 0.0111(15)
C7 0.0303(19) 0.0234(17) 0.0211(17) 0.0053(14) 0.0022(14) 0.0087(14)
C8 0.0278(19) 0.0288(18) 0.0227(18) 0.0047(15) 0.0043(15) 0.0069(15)
C9 0.0273(19) 0.0304(19) 0.035(2) 0.0081(16) 0.0034(16) 0.0114(16)
C10 0.029(2) 0.036(2) 0.079(3) -0.004(2) 0.017(2) -0.0028(18)
C11 0.047(3) 0.040(2) 0.041(2) 0.0064(19) 0.014(2) -0.0073(19)
C12 0.046(2) 0.0276(19) 0.039(2) 0.0131(17) 0.0071(19) 0.0036(17)
C13 0.041(2) 0.030(2) 0.031(2) 0.0061(16) 0.0060(17) -0.0030(17)
C14 0.034(2) 0.0244(18) 0.032(2) 0.0070(16) 0.0034(17) 0.0047(16)
C15 0.0289(19) 0.0237(17) 0.0260(18) 0.0054(14) 0.0005(15) 0.0059(15)
C16 0.031(2) 0.0317(19) 0.0262(19) 0.0023(16) -0.0065(15) 0.0037(16)
C17 0.038(2) 0.035(2) 0.0205(18) 0.0049(15) -0.0013(16) 0.0084(17)
C18 0.0298(19) 0.0257(18) 0.0223(18) 0.0041(14) 0.0022(15) 0.0090(15)
C19 0.0293(19) 0.0217(17) 0.0214(17) 0.0018(14) 0.0034(14) 0.0099(14)
C20 0.0300(19) 0.0178(16) 0.0237(18) 0.0052(14) 0.0027(14) 0.0084(14)
C21 0.040(2) 0.0300(19) 0.0237(19) 0.0051(15) 0.0070(16) 0.0122(17)
C22 0.042(3) 0.059(3) 0.042(2) 0.015(2) 0.012(2) 0.001(2)
C23 0.054(3) 0.080(4) 0.092(4) 0.060(4) 0.002(3) -0.006(3)
C101 0.059(3) 0.048(3) 0.040(2) 0.021(2) -0.010(2) 0.003(2)
C102 0.043(2) 0.041(2) 0.027(2) 0.0088(18) 0.0019(18) -0.0044(19)
C103 0.043(2) 0.035(2) 0.0232(19) 0.0040(16) 0.0089(17) 0.0005(17)
C104 0.070(3) 0.039(2) 0.026(2) 0.0031(18) 0.022(2) 0.007(2)
C105 0.063(3) 0.035(2) 0.039(2) 0.0020(19) 0.028(2) 0.015(2)
C106 0.040(2) 0.030(2) 0.040(2) 0.0065(17) 0.0168(18) 0.0126(17)
C107 0.0303(19) 0.0273(18) 0.0275(19) 0.0039(15) 0.0086(15) 0.0051(15)
C108 0.032(2) 0.0263(18) 0.0254(19) 0.0024(15) 0.0052(15) 0.0022(15)
C109 0.055(3) 0.034(2) 0.052(3) 0.009(2) 0.023(2) 0.019(2)
C110 0.066(3) 0.032(2) 0.060(3) 0.009(2) 0.009(2) 0.026(2)
C111 0.056(3) 0.033(2) 0.065(3) 0.021(2) 0.009(2) 0.021(2)
C112 0.052(3) 0.054(3) 0.045(3) 0.017(2) -0.001(2) 0.028(2)
C113 0.038(2) 0.054(3) 0.061(3) 0.014(2) 0.001(2) 0.024(2)
C114 0.025(2) 0.049(2) 0.039(2) 0.019(2) 0.0035(17) 0.0029(18)
C115 0.028(2) 0.041(2) 0.030(2) 0.0093(17) 0.0017(16) 0.0018(17)
C116 0.029(2) 0.048(3) 0.050(3) 0.013(2) -0.0062(19) -0.0049(19)
C117 0.037(2) 0.036(2) 0.046(3) 0.0040(19) -0.0026(19) -0.0104(18)
C118 0.039(2) 0.030(2) 0.029(2) 0.0016(16) 0.0055(17) -0.0018(17)
C119 0.0265(19) 0.0262(18) 0.0221(17) 0.0044(14) 0.0050(14) 0.0001(14)
C120 0.0249(18) 0.0294(19) 0.0241(18) 0.0083(15) 0.0055(15) 0.0014(15)
C121 0.054(3) 0.027(2) 0.031(2) 0.0006(17) 0.015(2) -0.0012(19)
C122 0.078(4) 0.034(2) 0.059(3) 0.013(2) 0.022(3) 0.018(2)
C123 0.063(3) 0.063(3) 0.072(3) 0.047(3) 0.019(3) 0.031(3)
O31 0.063(2) 0.0417(17) 0.0492(19) 0.0060(15) 0.0004(16) -0.0017(16)
C31 0.056(4) 0.108(5) 0.124(6) 0.074(5) -0.009(4) -0.005(3)
O32 0.068(2) 0.096(3) 0.0414(19) 0.017(2) -0.0061(18) -0.026(2)
C32 0.056(4) 0.198(9) 0.086(5) 0.059(6) -0.001(4) -0.024(5)
O33 0.076(10) 0.132(10) 0.065(6) 0.052(8) 0.034(7) 0.082(9)
C33 0.105(5) 0.097(5) 0.082(4) 0.013(4) 0.031(4) 0.060(4)
O33A 0.065(9) 0.128(11) 0.061(7) 0.054(8) 0.039(7) 0.079(8)
C33A 0.105(5) 0.097(5) 0.082(4) 0.013(4) 0.031(4) 0.060(4)
O34 0.109(7) 0.078(5) 0.049(4) 0.018(4) 0.013(4) 0.048(5)
C34 0.144(16) 0.076(11) 0.070(10) 0.044(8) 0.036(10) 0.031(10)
O35 0.137(5) 0.125(5) 0.161(6) 0.085(4) -0.031(4) -0.047(4)
C35 0.115(6) 0.095(5) 0.089(5) 0.046(4) -0.004(4) -0.011(4)
O36 0.048(2) 0.170(5) 0.065(3) -0.018(3) 0.016(2) 0.028(3)
C36 0.147(9) 0.102(6) 0.256(13) 0.085(8) 0.131(9) 0.073(6)
O37 0.109(4) 0.141(4) 0.071(3) 0.034(3) 0.021(3) -0.011(3)
O38 0.061(5) 0.081(5) 0.079(5) 0.045(4) 0.001(4) 0.019(4)
O39 0.121(9) 0.091(7) 0.112(9) 0.010(7) 0.008(7) -0.035(7)
C39 0.093(10) 0.068(8) 0.076(9) 0.002(7) -0.031(8) 0.018(7)
N51 0.050(2) 0.060(2) 0.052(2) 0.027(2) 0.0004(19) 0.0172(19)
C51 0.054(3) 0.065(4) 0.150(7) 0.047(4) 0.019(4) 0.025(3)
C52 0.051(3) 0.174(7) 0.090(5) 0.088(5) 0.021(3) 0.015(4)
C53 0.103(5) 0.100(5) 0.085(5) 0.049(4) -0.019(4) 0.030(4)
C54 0.080(4) 0.086(4) 0.075(4) 0.005(3) -0.003(3) 0.041(4)
N52 0.036(2) 0.063(3) 0.080(3) 0.018(2) 0.018(2) 0.0110(19)
C55 0.055(3) 0.098(4) 0.060(3) 0.031(3) 0.010(3) 0.005(3)
C56 0.052(7) 0.091(9) 0.061(8) 0.040(8) 0.003(6) 0.013(7)
C57 0.046(7) 0.073(9) 0.110(11) 0.017(8) 0.035(7) 0.014(6)
C58 0.043(7) 0.086(10) 0.189(18) -0.050(11) 0.007(9) 0.007(7)
C56A 0.060(8) 0.080(9) 0.065(9) 0.033(8) 0.016(6) 0.013(8)
C57A 0.115(16) 0.120(15) 0.131(17) 0.057(13) 0.054(13) 0.071(12)
C58A 0.067(8) 0.110(11) 0.081(9) 0.047(9) -0.016(7) -0.043(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 O2 1.788(3) . ?
U1 O1 1.798(2) . ?
U1 O3 2.288(3) . ?
U1 O7 2.360(2) . ?
U1 O4 2.372(2) . ?
U1 O6 2.377(2) . ?
U1 O5 2.397(2) . ?
U2 O102 1.804(2) . ?
U2 O101 1.812(2) . ?
U2 O103 2.218(2) . ?
U2 O107 2.352(2) . ?
U2 O104 2.357(2) . ?
U2 O105 2.402(2) . ?
U2 O106 2.412(2) . ?
K1 O9 2.665(3) 1_655 ?
K1 O8 2.666(3) 2_766 ?
K1 O4 2.790(3) . ?
K1 O1 2.825(3) . ?
K1 C9 3.492(4) 1_655 ?
K2 O109 2.528(15) . ?
K2 O10A 2.531(8) . ?
K2 O108 2.677(3) 2_756 ?
K2 O5 2.717(2) . ?
K2 O10 2.748(3) . ?
K2 O1 3.164(2) . ?
K3 O11 2.605(3) 1_655 ?
K3 O12 2.634(3) 2_755 ?
K3 O110 2.787(3) . ?
K3 O106 2.825(2) . ?
K3 O101 2.987(3) . ?
K4 O111 2.626(3) 1_655 ?
K4 O112 2.635(3) 2_745 ?
K4 O12 2.817(3) 2_755 ?
K4 O107 2.824(3) . ?
K4 O101 2.910(2) . ?
O3 C23 1.405(5) . ?
O4 C8 1.338(4) . ?
O5 C7 1.330(4) . ?
O6 C20 1.331(4) . ?
O7 C19 1.323(4) . ?
O8 C2 1.255(4) . ?
O8 K1 2.666(3) 2_766 ?
O9 C9 1.254(4) . ?
O9 K1 2.665(3) 1_455 ?
O10 C12 1.424(5) . ?
O10 C11 1.426(5) . ?
O11 C14 1.239(5) . ?
O11 K3 2.605(3) 1_455 ?
O12 C21 1.248(4) . ?
O12 K3 2.634(3) 2_755 ?
O12 K4 2.817(3) 2_755 ?
O103 C123 1.413(5) . ?
O104 C108 1.330(4) . ?
O105 C107 1.335(4) . ?
O106 C120 1.332(4) . ?
O107 C119 1.331(4) . ?
O108 C102 1.242(5) . ?
O108 K2 2.677(3) 2_756 ?
O109 C109 1.26(2) . ?
O10A C109 1.235(10) . ?
O110 C112 1.428(5) . ?
O110 C111 1.430(5) . ?
O111 C114 1.242(5) . ?
O111 K4 2.626(3) 1_455 ?
O112 C121 1.240(5) . ?
O112 K4 2.635(3) 2_745 ?
N1 C2 1.326(5) . ?
N1 C1 1.445(5) . ?
N1 H1A 0.8800 . ?
N2 C9 1.327(5) . ?
N2 C10 1.453(5) . ?
N2 H2B 0.8800 . ?
N3 C14 1.331(5) . ?
N3 C13 1.451(5) . ?
N3 H3A 0.8800 . ?
N4 C21 1.329(5) . ?
N4 C22 1.452(5) . ?
N4 H4A 0.8800 . ?
N101 C102 1.339(5) . ?
N101 C101 1.455(5) . ?
N101 H10B 0.8800 . ?
N102 C109 1.333(5) . ?
N102 C110 1.458(5) . ?
N102 H10C 0.8800 . ?
N103 C114 1.327(5) . ?
N103 C113 1.457(5) . ?
N103 H10D 0.8800 . ?
N104 C121 1.325(6) . ?
N104 C122 1.441(5) . ?
N104 H10E 0.8800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 C3 1.484(5) . ?
C3 C8 1.396(5) . ?
C3 C4 1.417(5) . ?
C4 C5 1.359(5) . ?
C4 H4B 0.9500 . ?
C5 C6 1.411(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.409(5) . ?
C6 C9 1.482(5) . ?
C7 C8 1.430(5) . ?
C10 C11 1.508(7) . ?
C10 H10F 0.9900 . ?
C10 H10G 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.511(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.494(5) . ?
C15 C20 1.393(5) . ?
C15 C16 1.419(5) . ?
C16 C17 1.372(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.407(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(5) . ?
C18 C21 1.485(5) . ?
C19 C20 1.442(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C102 C103 1.485(6) . ?
C103 C108 1.398(5) . ?
C103 C104 1.413(6) . ?
C104 C105 1.345(6) . ?
C104 H10K 0.9500 . ?
C105 C106 1.413(6) . ?
C105 H10L 0.9500 . ?
C106 C107 1.406(5) . ?
C106 C109 1.471(6) . ?
C107 C108 1.425(5) . ?
C110 C111 1.500(6) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.495(6) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.487(6) . ?
C115 C120 1.396(5) . ?
C115 C116 1.411(6) . ?
C116 C117 1.352(6) . ?
C116 H11K 0.9500 . ?
C117 C118 1.396(6) . ?
C117 H11L 0.9500 . ?
C118 C119 1.403(5) . ?
C118 C121 1.492(6) . ?
C119 C120 1.434(5) . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
O31 C31 1.417(6) . ?
O31 H31 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O32 C32 1.410(7) . ?
O32 H32 0.8400 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O33 C33 1.360(11) . ?
O33 H33 0.8400 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O33A H33D 0.8400 . ?
O34 C34 1.394(15) . ?
O34 H34 0.8400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O35 C35 1.396(8) . ?
O35 H35 0.8400 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O36 C36 1.398(10) . ?
O36 H36 0.8400 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O39 C39 1.413(16) . ?
O39 H39 0.8400 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N51 C51 1.481(6) . ?
N51 C52 1.485(6) . ?
N51 C53 1.490(6) . ?
N51 C54 1.502(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N52 C56A 1.343(13) . ?
N52 C57 1.435(12) . ?
N52 C55 1.473(7) . ?
N52 C57A 1.523(16) . ?
N52 C58A 1.543(12) . ?
N52 C58 1.543(13) . ?
N52 C56 1.612(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 176.73(11) . . ?
O2 U1 O3 92.70(11) . . ?
O1 U1 O3 87.84(10) . . ?
O2 U1 O7 86.95(10) . . ?
O1 U1 O7 96.30(9) . . ?
O3 U1 O7 74.79(9) . . ?
O2 U1 O4 87.72(11) . . ?
O1 U1 O4 89.25(10) . . ?
O3 U1 O4 77.64(8) . . ?
O7 U1 O4 151.61(8) . . ?
O2 U1 O6 90.27(10) . . ?
O1 U1 O6 91.34(10) . . ?
O3 U1 O6 140.89(8) . . ?
O7 U1 O6 66.44(8) . . ?
O4 U1 O6 141.47(8) . . ?
O2 U1 O5 88.34(10) . . ?
O1 U1 O5 89.31(9) . . ?
O3 U1 O5 143.50(8) . . ?
O7 U1 O5 141.63(8) . . ?
O4 U1 O5 65.95(8) . . ?
O6 U1 O5 75.53(8) . . ?
O102 U2 O101 176.99(11) . . ?
O102 U2 O103 90.96(10) . . ?
O101 U2 O103 90.06(10) . . ?
O102 U2 O107 88.86(10) . . ?
O101 U2 O107 88.58(9) . . ?
O103 U2 O107 78.02(9) . . ?
O102 U2 O104 86.87(11) . . ?
O101 U2 O104 96.13(10) . . ?
O103 U2 O104 76.39(9) . . ?
O107 U2 O104 153.96(8) . . ?
O102 U2 O105 92.50(10) . . ?
O101 U2 O105 88.43(9) . . ?
O103 U2 O105 142.26(9) . . ?
O107 U2 O105 139.60(8) . . ?
O104 U2 O105 66.31(8) . . ?
O102 U2 O106 87.42(10) . . ?
O101 U2 O106 90.08(9) . . ?
O103 U2 O106 143.81(9) . . ?
O107 U2 O106 65.81(8) . . ?
O104 U2 O106 139.47(8) . . ?
O105 U2 O106 73.91(8) . . ?
O9 K1 O8 98.66(10) 1_655 2_766 ?
O9 K1 O4 174.30(8) 1_655 . ?
O8 K1 O4 86.18(10) 2_766 . ?
O9 K1 O1 114.10(8) 1_655 . ?
O8 K1 O1 134.40(9) 2_766 . ?
O4 K1 O1 63.57(7) . . ?
O9 K1 C9 17.76(8) 1_655 1_655 ?
O8 K1 C9 113.65(10) 2_766 1_655 ?
O4 K1 C9 156.54(8) . 1_655 ?
O1 K1 C9 105.42(8) . 1_655 ?
O109 K2 O10A 9.3(19) . . ?
O109 K2 O108 103(2) . 2_756 ?
O10A K2 O108 101.7(10) . 2_756 ?
O109 K2 O5 127(2) . . ?
O10A K2 O5 129.4(10) . . ?
O108 K2 O5 128.90(9) 2_756 . ?
O109 K2 O10 89.4(14) . . ?
O10A K2 O10 98.4(7) . . ?
O108 K2 O10 81.51(9) 2_756 . ?
O5 K2 O10 88.70(8) . . ?
O109 K2 O1 77(2) . . ?
O10A K2 O1 74.2(10) . . ?
O108 K2 O1 156.02(9) 2_756 . ?
O5 K2 O1 60.31(7) . . ?
O10 K2 O1 122.33(7) . . ?
O11 K3 O12 98.75(10) 1_655 2_755 ?
O11 K3 O110 96.94(10) 1_655 . ?
O12 K3 O110 132.73(10) 2_755 . ?
O11 K3 O106 153.12(9) 1_655 . ?
O12 K3 O106 98.54(8) 2_755 . ?
O110 K3 O106 86.16(8) . . ?
O11 K3 O101 98.41(8) 1_655 . ?
O12 K3 O101 86.12(8) 2_755 . ?
O110 K3 O101 134.85(8) . . ?
O106 K3 O101 62.50(7) . . ?
O111 K4 O112 99.03(11) 1_655 2_745 ?
O111 K4 O12 90.83(9) 1_655 2_755 ?
O112 K4 O12 109.45(10) 2_745 2_755 ?
O111 K4 O107 155.13(9) 1_655 . ?
O112 K4 O107 93.72(9) 2_745 . ?
O12 K4 O107 104.97(8) 2_755 . ?
O111 K4 O101 102.10(9) 1_655 . ?
O112 K4 O101 154.55(9) 2_745 . ?
O12 K4 O101 84.37(7) 2_755 . ?
O107 K4 O101 61.51(7) . . ?
U1 O1 K1 109.24(10) . . ?
U1 O1 K2 103.91(10) . . ?
K1 O1 K2 91.03(7) . . ?
C23 O3 U1 123.8(3) . . ?
C8 O4 U1 115.2(2) . . ?
C8 O4 K1 125.0(2) . . ?
U1 O4 K1 94.99(8) . . ?
C7 O5 U1 115.1(2) . . ?
C7 O5 K2 122.0(2) . . ?
U1 O5 K2 102.65(8) . . ?
C20 O6 U1 116.08(19) . . ?
C19 O7 U1 116.4(2) . . ?
C2 O8 K1 141.4(3) . 2_766 ?
C9 O9 K1 121.8(2) . 1_455 ?
C12 O10 C11 114.6(3) . . ?
C12 O10 K2 125.6(2) . . ?
C11 O10 K2 117.9(2) . . ?
C14 O11 K3 150.7(3) . 1_455 ?
C21 O12 K3 128.8(2) . 2_755 ?
C21 O12 K4 129.3(2) . 2_755 ?
K3 O12 K4 98.27(8) 2_755 2_755 ?
U2 O101 K4 110.74(10) . . ?
U2 O101 K3 105.18(10) . . ?
K4 O101 K3 88.77(7) . . ?
C123 O103 U2 127.0(2) . . ?
C108 O104 U2 118.1(2) . . ?
C107 O105 U2 116.6(2) . . ?
C120 O106 U2 113.1(2) . . ?
C120 O106 K3 133.5(2) . . ?
U2 O106 K3 95.22(8) . . ?
C119 O107 U2 114.5(2) . . ?
C119 O107 K4 120.8(2) . . ?
U2 O107 K4 98.57(8) . . ?
C102 O108 K2 138.3(3) . 2_756 ?
C109 O109 K2 162(4) . . ?
C109 O10A K2 168(2) . . ?
C112 O110 C111 115.3(3) . . ?
C112 O110 K3 132.9(2) . . ?
C111 O110 K3 111.3(2) . . ?
C114 O111 K4 136.3(3) . 1_455 ?
C121 O112 K4 157.2(3) . 2_745 ?
C2 N1 C1 122.1(3) . . ?
C2 N1 H1A 119.0 . . ?
C1 N1 H1A 119.0 . . ?
C9 N2 C10 124.2(3) . . ?
C9 N2 H2B 117.9 . . ?
C10 N2 H2B 117.9 . . ?
C14 N3 C13 122.2(3) . . ?
C14 N3 H3A 118.9 . . ?
C13 N3 H3A 118.9 . . ?
C21 N4 C22 122.4(3) . . ?
C21 N4 H4A 118.8 . . ?
C22 N4 H4A 118.8 . . ?
C102 N101 C101 121.9(4) . . ?
C102 N101 H10B 119.0 . . ?
C101 N101 H10B 119.0 . . ?
C109 N102 C110 121.8(3) . . ?
C109 N102 H10C 119.1 . . ?
C110 N102 H10C 119.1 . . ?
C114 N103 C113 123.9(4) . . ?
C114 N103 H10D 118.0 . . ?
C113 N103 H10D 118.0 . . ?
C121 N104 C122 121.6(4) . . ?
C121 N104 H10E 119.2 . . ?
C122 N104 H10E 119.2 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
O8 C2 N1 121.2(4) . . ?
O8 C2 C3 120.7(3) . . ?
N1 C2 C3 118.1(3) . . ?
C8 C3 C4 118.4(3) . . ?
C8 C3 C2 123.4(3) . . ?
C4 C3 C2 118.1(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4B 119.3 . . ?
C3 C4 H4B 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 C9 123.2(3) . . ?
C5 C6 C9 118.1(3) . . ?
O5 C7 C6 124.5(3) . . ?
O5 C7 C8 116.0(3) . . ?
C6 C7 C8 119.5(3) . . ?
O4 C8 C3 123.8(3) . . ?
O4 C8 C7 115.8(3) . . ?
C3 C8 C7 120.5(3) . . ?
O9 C9 N2 121.3(3) . . ?
O9 C9 C6 121.2(3) . . ?
N2 C9 C6 117.5(3) . . ?
N2 C9 K1 112.3(2) . 1_455 ?
C6 C9 K1 114.3(2) . 1_455 ?
N2 C10 C11 110.8(4) . . ?
N2 C10 H10F 109.5 . . ?
C11 C10 H10F 109.5 . . ?
N2 C10 H10G 109.5 . . ?
C11 C10 H10G 109.5 . . ?
H10F C10 H10G 108.1 . . ?
O10 C11 C10 111.1(3) . . ?
O10 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
O10 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O10 C12 C13 113.2(3) . . ?
O10 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
O10 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 C12 109.4(3) . . ?
N3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O11 C14 N3 121.5(3) . . ?
O11 C14 C15 122.2(3) . . ?
N3 C14 C15 116.3(3) . . ?
C20 C15 C16 119.2(3) . . ?
C20 C15 C14 123.4(3) . . ?
C16 C15 C14 117.2(3) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C21 123.1(3) . . ?
C17 C18 C21 118.1(3) . . ?
O7 C19 C18 124.1(3) . . ?
O7 C19 C20 115.7(3) . . ?
C18 C19 C20 120.2(3) . . ?
O6 C20 C15 124.7(3) . . ?
O6 C20 C19 115.8(3) . . ?
C15 C20 C19 119.5(3) . . ?
O12 C21 N4 121.2(3) . . ?
O12 C21 C18 121.6(4) . . ?
N4 C21 C18 117.2(3) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N101 C101 H10H 109.5 . . ?
N101 C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
N101 C101 H10J 109.5 . . ?
H10H C101 H10J 109.5 . . ?
H10I C101 H10J 109.5 . . ?
O108 C102 N101 120.7(4) . . ?
O108 C102 C103 122.3(4) . . ?
N101 C102 C103 117.0(3) . . ?
C108 C103 C104 118.9(4) . . ?
C108 C103 C102 123.6(4) . . ?
C104 C103 C102 117.5(4) . . ?
C105 C104 C103 121.2(4) . . ?
C105 C104 H10K 119.4 . . ?
C103 C104 H10K 119.4 . . ?
C104 C105 C106 121.7(4) . . ?
C104 C105 H10L 119.1 . . ?
C106 C105 H10L 119.1 . . ?
C107 C106 C105 118.6(4) . . ?
C107 C106 C109 124.3(4) . . ?
C105 C106 C109 117.1(3) . . ?
O105 C107 C106 123.9(3) . . ?
O105 C107 C108 116.5(3) . . ?
C106 C107 C108 119.6(3) . . ?
O104 C108 C103 124.0(3) . . ?
O104 C108 C107 115.9(3) . . ?
C103 C108 C107 120.1(3) . . ?
O10A C109 N102 124(2) . . ?
O109 C109 N102 113(4) . . ?
O10A C109 C106 118.4(19) . . ?
O109 C109 C106 128(4) . . ?
N102 C109 C106 117.7(3) . . ?
N102 C110 C111 110.1(3) . . ?
N102 C110 H11C 109.6 . . ?
C111 C110 H11C 109.6 . . ?
N102 C110 H11D 109.6 . . ?
C111 C110 H11D 109.6 . . ?
H11C C110 H11D 108.2 . . ?
O110 C111 C110 112.7(4) . . ?
O110 C111 H11E 109.0 . . ?
C110 C111 H11E 109.0 . . ?
O110 C111 H11F 109.0 . . ?
C110 C111 H11F 109.0 . . ?
H11E C111 H11F 107.8 . . ?
O110 C112 C113 111.6(3) . . ?
O110 C112 H11G 109.3 . . ?
C113 C112 H11G 109.3 . . ?
O110 C112 H11H 109.3 . . ?
C113 C112 H11H 109.3 . . ?
H11G C112 H11H 108.0 . . ?
N103 C113 C112 110.2(4) . . ?
N103 C113 H11I 109.6 . . ?
C112 C113 H11I 109.6 . . ?
N103 C113 H11J 109.6 . . ?
C112 C113 H11J 109.6 . . ?
H11I C113 H11J 108.1 . . ?
O111 C114 N103 121.7(4) . . ?
O111 C114 C115 121.4(4) . . ?
N103 C114 C115 116.9(3) . . ?
C120 C115 C116 118.4(4) . . ?
C120 C115 C114 123.9(3) . . ?
C116 C115 C114 117.6(4) . . ?
C117 C116 C115 122.0(4) . . ?
C117 C116 H11K 119.0 . . ?
C115 C116 H11K 119.0 . . ?
C116 C117 C118 121.3(4) . . ?
C116 C117 H11L 119.4 . . ?
C118 C117 H11L 119.4 . . ?
C117 C118 C119 118.7(4) . . ?
C117 C118 C121 117.5(4) . . ?
C119 C118 C121 123.8(4) . . ?
O107 C119 C118 124.0(3) . . ?
O107 C119 C120 115.8(3) . . ?
C118 C119 C120 120.1(3) . . ?
O106 C120 C115 125.1(3) . . ?
O106 C120 C119 115.5(3) . . ?
C115 C120 C119 119.4(3) . . ?
O112 C121 N104 122.0(4) . . ?
O112 C121 C118 120.7(4) . . ?
N104 C121 C118 117.3(3) . . ?
N104 C122 H12C 109.5 . . ?
N104 C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
N104 C122 H12E 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
O103 C123 H12F 109.5 . . ?
O103 C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
O103 C123 H12H 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C31 O31 H31 109.5 . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O32 H32 109.5 . . ?
O32 C32 H32A 109.5 . . ?
O32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O32 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O33 C33 H33A 109.5 . . ?
O33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O33 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 O36 H36 109.5 . . ?
O36 C36 H36A 109.5 . . ?
O36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O36 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 O39 H39 109.5 . . ?
O39 C39 H39A 109.5 . . ?
O39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O39 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C51 N51 C52 109.3(5) . . ?
C51 N51 C53 108.3(5) . . ?
C52 N51 C53 108.9(4) . . ?
C51 N51 C54 109.2(5) . . ?
C52 N51 C54 110.7(5) . . ?
C53 N51 C54 110.3(4) . . ?
N51 C51 H51A 109.5 . . ?
N51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C53 H53A 109.5 . . ?
N51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N51 C54 H54A 109.5 . . ?
N51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56A N52 C57 115.0(10) . . ?
C56A N52 C55 115.6(7) . . ?
C57 N52 C55 126.3(8) . . ?
C56A N52 C57A 118.6(10) . . ?
C55 N52 C57A 98.9(9) . . ?
C56A N52 C58A 115.5(9) . . ?
C57 N52 C58A 69.1(8) . . ?
C55 N52 C58A 103.5(6) . . ?
C57A N52 C58A 102.3(10) . . ?
C56A N52 C58 67.1(10) . . ?
C57 N52 C58 105.9(8) . . ?
C55 N52 C58 109.1(7) . . ?
C57A N52 C58 145.3(10) . . ?
C58A N52 C58 52.1(8) . . ?
C57 N52 C56 103.9(8) . . ?
C55 N52 C56 107.5(6) . . ?
C57A N52 C56 89.0(9) . . ?
C58A N52 C56 144.8(8) . . ?
C58 N52 C56 101.3(10) . . ?
N52 C55 H55A 109.5 . . ?
N52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N52 C56 H56A 109.5 . . ?
N52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N52 C57 H57A 109.5 . . ?
N52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N52 C58 H58A 109.5 . . ?
N52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N52 C56A H56D 109.5 . . ?
N52 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
N52 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
N52 C57A H57D 109.5 . . ?
N52 C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
N52 C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
N52 C58A H58D 109.5 . . ?
N52 C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
N52 C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O31 H31 O8 0.84 1.89 2.701(4) 160.9 2_766
O32 H32 O3 0.84 1.83 2.645(4) 164.0 .
O33 H33 O103 0.84 1.74 2.567(17) 168.2 .
O33A H33D O103 0.84 1.86 2.693(15) 173.4 .
O36 H36 O3 0.84 1.91 2.747(5) 173.3 1_455

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.086