# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_u205
_database_code_depnum_ccdc_archive 'CCDC 1579816'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.05(C240 H448 Na20 O174 U20)'
_chemical_formula_sum            'C12 H22.40 Na O8.70 U'
_chemical_formula_weight         566.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0030 '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'
Na Na 0.0650 0.0470 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0230 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -5.0170 7.3470 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.051(4)
_cell_length_b                   21.361(4)
_cell_length_c                   21.402(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9624(3)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    159
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.59
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.839
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scala
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1457
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100705
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        37.500
_diffrn_reflns_theta_max         38.483
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9699
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                14289
_reflns_number_total             20732
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrixk, 2015)'
_refine_diff_density_max         4.514
_refine_diff_density_min         -2.925
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details 
;
 Flack x determined using 5237 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.110(6)
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         20732
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2000
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C31-C30
 1.5 with sigma of 0.02
 O28-C37 = C37-O27
 1.23 with sigma of 0.02
 C38-C37
 1.5 with sigma of 0.02
 C8-C6 = C6-C7
 1.5 with sigma of 0.02
 C8-C7
 2.5 with sigma of 0.02
 C6-C5
 1.5 with sigma of 0.02
 C5-C8
 2.5 with sigma of 0.02
 C7-C5
 2.5 with sigma of 0.02
 C26-C28 = C26-C27 = C26-C25
 1.5 with sigma of 0.02
 C28-C25
 2.5 with sigma of 0.02
 C28-C27
 2.5 with sigma of 0.02
 C27-C25
 2.5 with sigma of 0.02
 O5-C5
 1.28 with sigma of 0.02
 O6-C5
 1.28 with sigma of 0.02
 O6-O5
 2.15 with sigma of 0.02
 C4A-C3A
 2.5 with sigma of 0.02
 C14-C16A
 1.5 with sigma of 0.02
 C14-C15A
 1.5 with sigma of 0.02
 C16-C14
 1.5 with sigma of 0.02
 C14-C15
 1.5 with sigma of 0.02
 C16-C13
 2.5 with sigma of 0.02
 C13-C15
 2.5 with sigma of 0.02
 C16A-C15A
 2.5 with sigma of 0.02
 C16-C15
 2.5 with sigma of 0.02
 C24A-C22 = C23-C22 = C23A-C22 = C24-C22
 1.5 with sigma of 0.02
 C24A-C23
 2.5 with sigma of 0.02
 C21-C24A
 2.5 with sigma of 0.02
 C26-C28A
 1.5 with sigma of 0.02
 C27A-C28A
 2.5 with sigma of 0.02
 C31A-C30 = C32A-C30
 1.5 with sigma of 0.02
 C32A-C31
 2.5 with sigma of 0.02
 C31A-C32A
 2.5 with sigma of 0.02
 C30-C29
 1.5 with sigma of 0.02
 C29-C31
 2.5 with sigma of 0.02
 C29-C31A
 2.5 with sigma of 0.02
 C11-C10
 1.5 with sigma of 0.02
 C12A-C11
 2.5 with sigma of 0.02
 C35-C34
 1.5 with sigma of 0.02
 C38-C39A
 1.5 with sigma of 0.02
 C38-C39
 1.5 with sigma of 0.02
 C38-C40
 1.5 with sigma of 0.02
 C38-C40A
 1.5 with sigma of 0.02
 C39-C37
 2.5 with sigma of 0.02
 C37-C39A
 2.5 with sigma of 0.02
 C37-C40A
 2.5 with sigma of 0.02
 C40-C37
 2.5 with sigma of 0.02
 C59A-C58
 1.5 with sigma of 0.02
 C60-C58
 1.5 with sigma of 0.02
 C59A-C60
 2.5 with sigma of 0.02
 C59A-C57
 2.5 with sigma of 0.02
 C60A-C59
 2.5 with sigma of 0.02
 C11A-C10
 1.5 with sigma of 0.02
 C58-C57
 1.5 with sigma of 0.02
 C32-C29
 2.5 with sigma of 0.02
 C54-C53
 1.5 with sigma of 0.02
 C3-C2 \\sim C3A-C2 \\sim C4-C2 \\sim C4A-C2
 with sigma of 0.02
 C43-C42 \\sim C44-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(Na3) \\sim
Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(O25) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(Na4) \\sim Ueq: with sigma of
0.008 and sigma for terminal atoms of 0.008
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, : with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C34) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(C30)
\\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C22) \\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(O42) \\sim Ueq: with sigma of
0.008 and sigma for terminal atoms of 0.008
Uanis(O34) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O37)
\\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.008
Uanis(C25) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of
0.008 and sigma for terminal atoms of 0.008
Uanis(O18) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uiso(C4) = Uiso(C4A)
Uiso(C3) = Uiso(C3A)
Uiso(C12) = Uiso(C12A)
Uiso(C11) = Uiso(C11A)
Uiso(C16) = Uiso(C16A)
Uiso(C15) = Uiso(C15A)
Uiso(C23) = Uiso(C23A)
Uiso(C24) = Uiso(C24A)
Uiso(C28) = Uiso(C28A)
Uiso(C27) = Uiso(C27A)
Uiso(C31) = Uiso(C31A)
Uiso(C32) = Uiso(C32A)
Uiso(C39) = Uiso(C39A)
Uiso(C40) = Uiso(C40A)
Uanis(O6) = Uanis(O5) = Uanis(O1) = Uanis(O8)
4. Rigid body (RIGU) restrains
 O43, O27, Na4, O32, O23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C19, C18, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C34, C36, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C44, C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O43(0.5) H43A(0.5) H43B(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) H10(0.5) H10A(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 H14(0.5) H14A(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) H22(0.5) H22A(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) H26(0.5) H26A(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) H30A(0.5) H30(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 H38A(0.5) H38(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) H58(0.5) H58A(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
 C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5)
 C3A(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) C12A(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
 C11A(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C16A(0.5) H16D(0.5) H16E(0.5)
 H16F(0.5) C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5) C23A(0.5) H23D(0.5)
 H23E(0.5) H23F(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C28A(0.5)
 H28D(0.5) H28E(0.5) H28F(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
 C31A(0.5) H31D(0.5) H31E(0.5) H31F(0.5) C32A(0.5) H32D(0.5) H32E(0.5)
 H32F(0.5) C39A(0.5) H39D(0.5) H39E(0.5) H39F(0.5) C40A(0.5) H40D(0.5)
 H40E(0.5) H40F(0.5) C59A(0.5) H59D(0.5) H59E(0.5) H59F(0.5) C60A(0.5)
 H60D(0.5) H60E(0.5) H60F(0.5)
 Fixed Uiso: C3(0.08) C4(0.08) C5(0.09) C6(0.09) C7(0.11) C8(0.11) C11(0.08)
 C12(0.08) C31(0.13) C32(0.13) C37(0.12) C38(0.12) C39(0.09) C40(0.09) C59(0.1)
 C60(0.1) C4A(0.08) C3A(0.08) C12A(0.08) C11A(0.08) C31A(0.13) C32A(0.13)
 C39A(0.09) C40A(0.09) C59A(0.1) C60A(0.1)
6.a Riding coordinates:
 O41(H41A,H41B), O42(H42A,H42B), O43(H43A,H43B), O44(H44A,H44B)
6.b Ternary CH refined with riding coordinates:
 C2(H2A), C2(H2B), C6(H6), C10(H10), C10(H10A), C14(H14), C14(H14A), C18(H18),
 C22(H22), C22(H22A), C26(H26), C26(H26A), C30(H30A), C30(H30), C34(H34),
 C38(H38A), C38(H38), C42(H42), C46(H46), C50(H50), C54(H54), C58(H58),
 C58(H58A)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C43(H43C,H43D,H43E), C44(H44C,H44D,H44E), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C4A(H4AA,H4AB,H4AC), C3A(H3AA,H3AB,H3AC), C12A(H12D,H12E,H12F), C11A(H11D,H11E,
 H11F), C16A(H16D,H16E,H16F), C15A(H15D,H15E,H15F), C23A(H23D,H23E,H23F),
 C24A(H24D,H24E,H24F), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F), C31A(H31D,
 H31E,H31F), C32A(H32D,H32E,H32F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F),
 C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.03045(6) 0.71309(5) 0.48487(6) 0.0812(4) Uani 1 1 d . . . . .
U2 U 0.18841(5) 0.66685(4) 0.77841(4) 0.0543(3) Uani 1 1 d . . . . .
U3 U 0.50253(7) 0.51669(6) 0.73943(5) 0.0810(4) Uani 1 1 d . . . . .
U4 U 0.75043(5) 0.50922(5) 0.49565(7) 0.0826(4) Uani 1 1 d . . . . .
U5 U 0.69047(5) 0.20533(4) 0.34209(5) 0.0699(3) Uani 1 1 d . . . . .
Na1 Na 0.0426(4) 0.6963(4) 0.6668(5) 0.058(2) Uani 1 1 d . . . . .
Na2 Na 0.3186(6) 0.5431(5) 0.7243(5) 0.079(3) Uani 1 1 d . . . . .
Na3 Na 0.5707(8) 0.4196(8) 0.8898(8) 0.114(5) Uani 1 1 d . U . . .
Na4 Na 0.6110(10) 0.6101(11) 0.5919(11) 0.148(6) Uani 1 1 d . U . . .
Na5 Na 0.7285(5) 0.3281(4) 0.4785(5) 0.057(2) Uani 1 1 d . . . . .
O1 O -0.0438(12) 0.7468(12) 0.4950(13) 0.103(4) Uani 1 1 d . U . . .
O2 O 0.1059(14) 0.6784(14) 0.4759(17) 0.131(11) Uani 1 1 d . . . . .
O3 O 0.0676(9) 0.7611(9) 0.5849(11) 0.078(6) Uani 1 1 d . U . . .
O4 O 0.0750(11) 0.8163(11) 0.4938(15) 0.100(7) Uani 1 1 d . U . . .
O5 O 0.0490(12) 0.7607(10) 0.3792(12) 0.103(4) Uani 1 1 d D . . . .
O6 O -0.0015(13) 0.6766(10) 0.3777(11) 0.103(4) Uani 1 1 d D . . . .
O7 O -0.0183(11) 0.6079(8) 0.4855(9) 0.080(6) Uani 1 1 d . . . . .
O8 O 0.0094(13) 0.6438(12) 0.5740(12) 0.103(4) Uani 1 1 d . . . . .
O9 O 0.2239(10) 0.7204(12) 0.7324(11) 0.090(7) Uani 1 1 d . . . . .
O10 O 0.1479(12) 0.6083(9) 0.8254(9) 0.083(6) Uani 1 1 d . . . . .
O11 O 0.0876(8) 0.7221(9) 0.7624(9) 0.070(5) Uani 1 1 d . . . . .
O12 O 0.1418(9) 0.7473(9) 0.8447(11) 0.084(7) Uani 1 1 d . . . . .
O13 O 0.2602(9) 0.6891(10) 0.8667(9) 0.069(5) Uani 1 1 d . . . . .
O14 O 0.2924(9) 0.6203(11) 0.8005(10) 0.080(6) Uani 1 1 d . . . . .
O15 O 0.2192(10) 0.5879(9) 0.6992(8) 0.073(6) Uani 1 1 d . . . . .
O16 O 0.1297(8) 0.6342(8) 0.6844(8) 0.057(4) Uani 1 1 d . . . . .
O17 O 0.4846(11) 0.4482(11) 0.6969(10) 0.091(7) Uani 1 1 d . . . . .
O18 O 0.5172(14) 0.5819(15) 0.7823(14) 0.122(9) Uani 1 1 d . U . . .
O19 O 0.3969(13) 0.5053(9) 0.7885(9) 0.090(7) Uani 1 1 d . . . . .
O20 O 0.4792(13) 0.4665(12) 0.8386(9) 0.099(8) Uani 1 1 d . . . . .
O21 O 0.5946(14) 0.4612(14) 0.7876(14) 0.115(9) Uani 1 1 d . U . . .
O22 O 0.6132(15) 0.5150(16) 0.7021(16) 0.130(10) Uani 1 1 d . U . . .
O23 O 0.5116(14) 0.5779(12) 0.6404(10) 0.098(6) Uani 1 1 d . U . . .
O24 O 0.4197(12) 0.5705(11) 0.6862(11) 0.098(8) Uani 1 1 d . . . . .
O25 O 0.7135(13) 0.5253(14) 0.4290(15) 0.117(9) Uani 1 1 d . U . . .
O26 O 0.7863(12) 0.4912(14) 0.5646(13) 0.116(10) Uani 1 1 d . . . . .
O27 O 0.7187(15) 0.6080(17) 0.5524(18) 0.142(10) Uani 1 1 d D U . . .
O28 O 0.8054(17) 0.6136(17) 0.4986(17) 0.156(12) Uani 1 1 d D U . . .
O29 O 0.8563(9) 0.4940(12) 0.4376(11) 0.087(7) Uani 1 1 d . . . . .
O30 O 0.7927(8) 0.4128(8) 0.4517(9) 0.063(5) Uani 1 1 d . . . . .
O31 O 0.6781(7) 0.4205(6) 0.5087(8) 0.051(4) Uani 1 1 d . . . . .
O32 O 0.6455(9) 0.5101(13) 0.5391(14) 0.101(8) Uani 1 1 d . U . . .
O33 O 0.6305(8) 0.1690(9) 0.3851(10) 0.070(5) Uani 1 1 d . . . . .
O34 O 0.7515(12) 0.2403(12) 0.2970(12) 0.099(7) Uani 1 1 d . U . . .
O35 O 0.7500(8) 0.2277(8) 0.4402(9) 0.064(5) Uani 1 1 d . . . . .
O36 O 0.7710(9) 0.1391(10) 0.3968(12) 0.083(7) Uani 1 1 d . . . . .
O37 O 0.7064(13) 0.1070(12) 0.2814(13) 0.101(7) Uani 1 1 d . U . . .
O38 O 0.6352(11) 0.1723(11) 0.2458(12) 0.099(8) Uani 1 1 d . . . . .
O39 O 0.6150(11) 0.2890(11) 0.3072(11) 0.090(6) Uani 1 1 d . U . . .
O40 O 0.6658(10) 0.3062(8) 0.3929(11) 0.087(7) Uani 1 1 d . . . . .
O41 O -0.0560(10) 0.7314(12) 0.6936(11) 0.092(7) Uani 1 1 d . . . . .
H41A H -0.0794 0.7605 0.7080 0.137 Uiso 1 1 d R . . . .
H41B H -0.0609 0.7050 0.7229 0.137 Uiso 1 1 d R . . . .
O42 O 0.3395(12) 0.4618(12) 0.6554(13) 0.104(8) Uani 1 1 d . U . . .
H42A H 0.3782 0.4611 0.6666 0.156 Uiso 1 1 d R . . . .
H42B H 0.3185 0.4317 0.6396 0.156 Uiso 1 1 d R . . . .
O43 O 0.630(3) 0.682(3) 0.682(3) 0.125(14) Uani 0.5 1 d . U P . .
H43A H 0.6268 0.6657 0.7185 0.188 Uiso 0.5 1 d R . P . .
H43B H 0.5980 0.7023 0.6960 0.188 Uiso 0.5 1 d R . P . .
O44 O 0.7559(13) 0.3079(12) 0.5760(12) 0.106(8) Uani 1 1 d . U . . .
H44A H 0.7904 0.3011 0.5955 0.159 Uiso 1 1 d R . . . .
H44B H 0.7390 0.2735 0.5871 0.159 Uiso 1 1 d R . . . .
C1 C 0.0821(16) 0.8141(17) 0.5461(19) 0.084(9) Uani 1 1 d . U . . .
C2 C 0.1038(19) 0.869(2) 0.598(2) 0.120(14) Uani 1 1 d D U . . .
H2A H 0.1467 0.8854 0.5872 0.143 Uiso 0.5 1 calc R . P A 1
H2B H 0.1211 0.9059 0.5759 0.143 Uiso 0.5 1 calc R . P B 2
C3 C 0.054(3) 0.922(3) 0.596(3) 0.080 Uiso 0.5 1 d D . P C 1
H3A H 0.0525 0.9392 0.5536 0.120 Uiso 0.5 1 calc GR . P C 1
H3B H 0.0665 0.9550 0.6254 0.120 Uiso 0.5 1 calc GR . P C 1
H3C H 0.0124 0.9054 0.6075 0.120 Uiso 0.5 1 calc GR . P C 1
C4 C 0.100(3) 0.857(3) 0.6700(18) 0.080 Uiso 0.5 1 d D . P C 1
H4A H 0.0559 0.8531 0.6828 0.120 Uiso 0.5 1 calc GR . P C 1
H4B H 0.1198 0.8927 0.6920 0.120 Uiso 0.5 1 calc GR . P C 1
H4C H 0.1234 0.8187 0.6805 0.120 Uiso 0.5 1 calc GR . P C 1
C5 C 0.0200(14) 0.7211(14) 0.3411(10) 0.090 Uiso 1 1 d D U . . .
C6 C 0.0102(12) 0.7162(15) 0.2693(12) 0.090 Uiso 1 1 d D U . . .
H6 H 0.0084 0.7602 0.2535 0.108 Uiso 1 1 calc R . . . .
C7 C 0.0618(14) 0.6862(19) 0.2358(15) 0.110 Uiso 1 1 d D . . . .
H7A H 0.1022 0.6960 0.2564 0.165 Uiso 1 1 calc GR . . . .
H7B H 0.0628 0.7016 0.1926 0.165 Uiso 1 1 calc GR . . . .
H7C H 0.0553 0.6408 0.2357 0.165 Uiso 1 1 calc GR . . . .
C8 C -0.0542(12) 0.6879(19) 0.2554(16) 0.110 Uiso 1 1 d D . . . .
H8A H -0.0496 0.6428 0.2486 0.165 Uiso 1 1 calc GR . . . .
H8B H -0.0719 0.7074 0.2179 0.165 Uiso 1 1 calc GR . . . .
H8C H -0.0827 0.6953 0.2909 0.165 Uiso 1 1 calc GR . . . .
C9 C -0.0209(15) 0.6035(15) 0.5422(16) 0.082(10) Uani 1 1 d . . . . .
C10 C -0.0510(18) 0.5477(14) 0.5747(16) 0.096(12) Uani 1 1 d D . . . .
H10 H -0.0973 0.5438 0.5653 0.115 Uiso 0.5 1 calc R . P D 1
H10A H -0.0928 0.5503 0.5527 0.115 Uiso 0.5 1 calc R . P E 2
C11 C -0.011(3) 0.498(3) 0.541(3) 0.080 Uiso 0.5 1 d D . P F 1
H11A H 0.0113 0.5178 0.5063 0.120 Uiso 0.5 1 calc GR . P F 1
H11B H -0.0394 0.4654 0.5253 0.120 Uiso 0.5 1 calc GR . P F 1
H11C H 0.0192 0.4802 0.5706 0.120 Uiso 0.5 1 calc GR . P F 1
C12 C -0.074(3) 0.559(3) 0.634(3) 0.080 Uiso 0.5 1 d . . P F 2
H12A H -0.0442 0.5850 0.6573 0.120 Uiso 0.5 1 calc GR . P F 2
H12B H -0.0803 0.5190 0.6559 0.120 Uiso 0.5 1 calc GR . P F 2
H12C H -0.1153 0.5806 0.6310 0.120 Uiso 0.5 1 calc GR . P F 2
C13 C 0.0921(17) 0.7527(14) 0.8132(17) 0.092(12) Uani 1 1 d D . . . .
C14 C 0.0401(18) 0.7942(17) 0.8374(17) 0.113(14) Uani 1 1 d D . . . .
H14 H 0.0001 0.7694 0.8325 0.136 Uiso 0.5 1 calc R . P G 1
H14A H 0.0050 0.7953 0.8059 0.136 Uiso 0.5 1 calc R . P H 2
C15 C 0.031(5) 0.852(3) 0.798(3) 0.16(3) Uiso 0.5 1 d D . P I 1
H15A H 0.0696 0.8605 0.7745 0.245 Uiso 0.5 1 calc GR . P I 1
H15B H 0.0210 0.8875 0.8252 0.245 Uiso 0.5 1 calc GR . P I 1
H15C H -0.0045 0.8450 0.7690 0.245 Uiso 0.5 1 calc GR . P I 1
C16 C 0.045(4) 0.808(4) 0.9051(19) 0.12(2) Uiso 0.5 1 d D . P I 1
H16A H 0.0141 0.7824 0.9280 0.178 Uiso 0.5 1 calc GR . P I 1
H16B H 0.0364 0.8523 0.9123 0.178 Uiso 0.5 1 calc GR . P I 1
H16C H 0.0880 0.7978 0.9197 0.178 Uiso 0.5 1 calc GR . P I 1
C17 C 0.3039(14) 0.6547(13) 0.8469(11) 0.062(6) Uani 1 1 d . U . . .
C18 C 0.3666(16) 0.6478(19) 0.8761(15) 0.087(8) Uani 1 1 d . U . . .
H18 H 0.3817 0.6038 0.8704 0.104 Uiso 1 1 calc R . . . .
C19 C 0.3670(16) 0.664(2) 0.9466(16) 0.102(11) Uani 1 1 d . U . . .
H19A H 0.3616 0.7093 0.9520 0.153 Uiso 1 1 calc GR . . . .
H19B H 0.4076 0.6510 0.9650 0.153 Uiso 1 1 calc GR . . . .
H19C H 0.3321 0.6420 0.9675 0.153 Uiso 1 1 calc GR . . . .
C20 C 0.4112(18) 0.693(2) 0.8382(19) 0.104(10) Uani 1 1 d . U . . .
H20A H 0.4118 0.6808 0.7942 0.155 Uiso 1 1 calc GR . . . .
H20B H 0.4543 0.6913 0.8552 0.155 Uiso 1 1 calc GR . . . .
H20C H 0.3951 0.7363 0.8417 0.155 Uiso 1 1 calc GR . . . .
C21 C 0.1712(14) 0.5953(11) 0.6633(11) 0.061(7) Uani 1 1 d D . . . .
C22 C 0.1676(14) 0.5672(13) 0.6008(14) 0.075(8) Uani 1 1 d D U . . .
H22 H 0.1364 0.5920 0.5757 0.091 Uiso 0.5 1 calc R . P J 1
H22A H 0.1224 0.5592 0.5888 0.091 Uiso 0.5 1 calc R . P K 2
C23 C 0.230(2) 0.568(3) 0.567(4) 0.104(17) Uiso 0.5 1 d D . P L 1
H23A H 0.2466 0.6112 0.5659 0.155 Uiso 0.5 1 calc GR . P L 1
H23B H 0.2237 0.5537 0.5236 0.155 Uiso 0.5 1 calc GR . P L 1
H23C H 0.2604 0.5408 0.5878 0.155 Uiso 0.5 1 calc GR . P L 1
C24 C 0.205(3) 0.508(2) 0.598(4) 0.100(16) Uiso 0.5 1 d D . P L 2
H24A H 0.2501 0.5173 0.6070 0.150 Uiso 0.5 1 calc GR . P L 2
H24B H 0.2018 0.4896 0.5563 0.150 Uiso 0.5 1 calc GR . P L 2
H24C H 0.1892 0.4784 0.6292 0.150 Uiso 0.5 1 calc GR . P L 2
C25 C 0.4156(15) 0.4738(15) 0.8337(14) 0.076(8) Uani 1 1 d D U . . .
C26 C 0.3713(17) 0.4427(18) 0.8812(15) 0.113(14) Uani 1 1 d D . . . .
H26 H 0.3967 0.4263 0.9172 0.136 Uiso 0.5 1 calc R . P M 1
H26A H 0.3801 0.3969 0.8857 0.136 Uiso 0.5 1 calc R . P N 2
C27 C 0.337(4) 0.389(3) 0.849(4) 0.17(3) Uiso 0.5 1 d D . P O 1
H27A H 0.3078 0.4054 0.8174 0.257 Uiso 0.5 1 calc GR . P O 1
H27B H 0.3120 0.3654 0.8804 0.257 Uiso 0.5 1 calc GR . P O 1
H27C H 0.3676 0.3608 0.8296 0.257 Uiso 0.5 1 calc GR . P O 1
C28 C 0.323(3) 0.491(3) 0.905(4) 0.13(2) Uiso 0.5 1 d D . P O 1
H28A H 0.3456 0.5286 0.9180 0.198 Uiso 0.5 1 calc GR . P O 1
H28B H 0.2996 0.4731 0.9400 0.198 Uiso 0.5 1 calc GR . P O 1
H28C H 0.2936 0.5011 0.8709 0.198 Uiso 0.5 1 calc GR . P O 1
C29 C 0.638(2) 0.479(2) 0.752(3) 0.139(17) Uani 1 1 d D U . . .
C30 C 0.7004(18) 0.444(2) 0.740(2) 0.17(2) Uani 1 1 d D U . . .
H30A H 0.7090 0.4286 0.7837 0.203 Uiso 0.5 1 calc R . P P 2
H30 H 0.6860 0.4332 0.6974 0.203 Uiso 0.5 1 calc R . P Q 1
C31 C 0.685(3) 0.382(3) 0.708(4) 0.130 Uiso 0.5 1 d D . P R 2
H31A H 0.6696 0.3519 0.7393 0.195 Uiso 0.5 1 calc GR . P R 2
H31B H 0.7240 0.3653 0.6888 0.195 Uiso 0.5 1 calc GR . P R 2
H31C H 0.6528 0.3886 0.6762 0.195 Uiso 0.5 1 calc GR . P R 2
C32 C 0.747(3) 0.498(5) 0.712(5) 0.130 Uiso 0.5 1 d D . P R 1
H32A H 0.7336 0.5084 0.6694 0.195 Uiso 0.5 1 calc GR . P R 1
H32B H 0.7909 0.4823 0.7111 0.195 Uiso 0.5 1 calc GR . P R 1
H32C H 0.7449 0.5355 0.7382 0.195 Uiso 0.5 1 calc GR . P R 1
C33 C 0.4504(16) 0.5916(16) 0.6392(17) 0.081(8) Uani 1 1 d . U . . .
C34 C 0.421(2) 0.636(2) 0.592(2) 0.126(11) Uani 1 1 d D U . . .
H34 H 0.4559 0.6628 0.5751 0.151 Uiso 1 1 calc R . . . .
C35 C 0.369(2) 0.677(2) 0.617(2) 0.123(12) Uani 1 1 d D U . . .
H35A H 0.3303 0.6527 0.6233 0.185 Uiso 1 1 calc GR . . . .
H35B H 0.3605 0.7110 0.5871 0.185 Uiso 1 1 calc GR . . . .
H35C H 0.3822 0.6957 0.6571 0.185 Uiso 1 1 calc GR . . . .
C36 C 0.400(3) 0.592(3) 0.542(3) 0.17(2) Uani 1 1 d . U . . .
H36A H 0.4367 0.5743 0.5203 0.258 Uiso 1 1 calc GR . . . .
H36B H 0.3733 0.6148 0.5117 0.258 Uiso 1 1 calc GR . . . .
H36C H 0.3747 0.5578 0.5603 0.258 Uiso 1 1 calc GR . . . .
C37 C 0.7707(17) 0.6340(14) 0.5415(18) 0.120 Uiso 1 1 d D U . . .
C38 C 0.7707(18) 0.6990(15) 0.5718(15) 0.120 Uiso 1 1 d D U . . .
H38A H 0.7441 0.7002 0.6104 0.144 Uiso 0.5 1 calc R . P S 2
H38 H 0.7240 0.7073 0.5716 0.144 Uiso 0.5 1 calc R . P T 1
C39 C 0.750(4) 0.7477(19) 0.525(3) 0.090 Uiso 0.5 1 d D U P U 2
H39A H 0.7516 0.7297 0.4829 0.135 Uiso 0.5 1 calc GR . P U 2
H39B H 0.7793 0.7836 0.5271 0.135 Uiso 0.5 1 calc GR . P U 2
H39C H 0.7071 0.7614 0.5345 0.135 Uiso 0.5 1 calc GR . P U 2
C40 C 0.782(3) 0.697(3) 0.6409(17) 0.090 Uiso 0.5 1 d D U P U 1
H40A H 0.7418 0.6865 0.6621 0.135 Uiso 0.5 1 calc GR . P U 1
H40B H 0.7964 0.7382 0.6553 0.135 Uiso 0.5 1 calc GR . P U 1
H40C H 0.8138 0.6654 0.6506 0.135 Uiso 0.5 1 calc GR . P U 1
C41 C 0.8434(15) 0.435(2) 0.4294(15) 0.090(9) Uani 1 1 d . U . . .
C42 C 0.8901(19) 0.399(3) 0.394(2) 0.139(12) Uani 1 1 d D U . . .
H42 H 0.9254 0.4252 0.3768 0.167 Uiso 1 1 calc R . . . .
C43 C 0.854(3) 0.359(4) 0.340(3) 0.20(2) Uani 1 1 d D U . . .
H43C H 0.8215 0.3318 0.3590 0.298 Uiso 1 1 calc GR . . . .
H43D H 0.8847 0.3324 0.3176 0.298 Uiso 1 1 calc GR . . . .
H43E H 0.8334 0.3872 0.3101 0.298 Uiso 1 1 calc GR . . . .
C44 C 0.913(3) 0.352(3) 0.449(3) 0.168(17) Uani 1 1 d D U . . .
H44C H 0.9308 0.3767 0.4836 0.253 Uiso 1 1 calc GR . . . .
H44D H 0.9455 0.3235 0.4330 0.253 Uiso 1 1 calc GR . . . .
H44E H 0.8766 0.3279 0.4643 0.253 Uiso 1 1 calc GR . . . .
C45 C 0.6324(14) 0.4511(14) 0.5377(13) 0.066(8) Uani 1 1 d . . . . .
C46 C 0.5747(16) 0.4245(18) 0.5622(17) 0.090(11) Uani 1 1 d . . . . .
H46 H 0.5725 0.4354 0.6076 0.108 Uiso 1 1 calc R . . . .
C47 C 0.5771(17) 0.3533(17) 0.5574(18) 0.090(10) Uani 1 1 d . U . . .
H47A H 0.5605 0.3402 0.5166 0.135 Uiso 1 1 calc GR . . . .
H47B H 0.5511 0.3348 0.5906 0.135 Uiso 1 1 calc GR . . . .
H47C H 0.6211 0.3391 0.5617 0.135 Uiso 1 1 calc GR . . . .
C48 C 0.5150(17) 0.4530(19) 0.530(2) 0.111(14) Uani 1 1 d . . . . .
H48A H 0.5154 0.4986 0.5348 0.167 Uiso 1 1 calc GR . . . .
H48B H 0.4765 0.4359 0.5492 0.167 Uiso 1 1 calc GR . . . .
H48C H 0.5154 0.4424 0.4853 0.167 Uiso 1 1 calc GR . . . .
C49 C 0.7771(13) 0.1768(14) 0.4397(16) 0.071(8) Uani 1 1 d . U . . .
C50 C 0.8247(16) 0.1568(16) 0.495(2) 0.101(9) Uani 1 1 d . U . . .
H50 H 0.8087 0.1799 0.5320 0.121 Uiso 1 1 calc R . . . .
C51 C 0.887(2) 0.180(3) 0.486(4) 0.20(2) Uani 1 1 d . U . . .
H51A H 0.8984 0.1770 0.4413 0.293 Uiso 1 1 calc GR . . . .
H51B H 0.9170 0.1558 0.5106 0.293 Uiso 1 1 calc GR . . . .
H51C H 0.8886 0.2242 0.4985 0.293 Uiso 1 1 calc GR . . . .
C52 C 0.8196(19) 0.0937(16) 0.5114(18) 0.104(9) Uani 1 1 d . U . . .
H52A H 0.7753 0.0841 0.5216 0.156 Uiso 1 1 calc GR . . . .
H52B H 0.8464 0.0855 0.5478 0.156 Uiso 1 1 calc GR . . . .
H52C H 0.8334 0.0674 0.4764 0.156 Uiso 1 1 calc GR . . . .
C53 C 0.6663(15) 0.1191(17) 0.2452(19) 0.092(10) Uani 1 1 d D U . . .
C54 C 0.649(2) 0.068(2) 0.197(2) 0.134(12) Uani 1 1 d D U . . .
H54 H 0.6850 0.0373 0.1976 0.161 Uiso 1 1 calc R . . . .
C55 C 0.587(2) 0.032(2) 0.224(3) 0.141(15) Uani 1 1 d . U . . .
H55A H 0.5937 0.0223 0.2683 0.212 Uiso 1 1 calc GR . . . .
H55B H 0.5805 -0.0062 0.2004 0.212 Uiso 1 1 calc GR . . . .
H55C H 0.5500 0.0596 0.2198 0.212 Uiso 1 1 calc GR . . . .
C56 C 0.642(3) 0.090(3) 0.132(2) 0.159(19) Uani 1 1 d . U . . .
H56A H 0.6029 0.1140 0.1286 0.238 Uiso 1 1 calc GR . . . .
H56B H 0.6399 0.0531 0.1046 0.238 Uiso 1 1 calc GR . . . .
H56C H 0.6784 0.1156 0.1208 0.238 Uiso 1 1 calc GR . . . .
C57 C 0.6272(14) 0.3275(14) 0.3567(15) 0.079(8) Uani 1 1 d D U . . .
C58 C 0.5937(18) 0.3911(16) 0.356(2) 0.123(15) Uani 1 1 d D U . . .
H58 H 0.5894 0.4057 0.3998 0.147 Uiso 0.5 1 calc R . P V 1
H58A H 0.6080 0.4199 0.3896 0.147 Uiso 0.5 1 calc R . P W 2
C59 C 0.542(3) 0.402(4) 0.328(4) 0.100 Uiso 0.5 1 d D . P X 1
H59A H 0.5503 0.4193 0.2868 0.150 Uiso 0.5 1 calc GR . P X 1
H59B H 0.5170 0.4320 0.3528 0.150 Uiso 0.5 1 calc GR . P X 1
H59C H 0.5178 0.3628 0.3241 0.150 Uiso 0.5 1 calc GR . P X 1
C60 C 0.618(3) 0.409(4) 0.292(3) 0.100 Uiso 0.5 1 d D . P X 2
H60A H 0.6605 0.3910 0.2859 0.150 Uiso 0.5 1 calc GR . P X 2
H60B H 0.6209 0.4549 0.2892 0.150 Uiso 0.5 1 calc GR . P X 2
H60C H 0.5892 0.3934 0.2600 0.150 Uiso 0.5 1 calc GR . P X 2
C4A C 0.154(2) 0.845(3) 0.645(3) 0.080 Uiso 0.5 1 d D . P C 2
H4AA H 0.1332 0.8181 0.6767 0.120 Uiso 0.5 1 calc GR . P C 2
H4AB H 0.1743 0.8802 0.6660 0.120 Uiso 0.5 1 calc GR . P C 2
H4AC H 0.1861 0.8200 0.6230 0.120 Uiso 0.5 1 calc GR . P C 2
C3A C 0.044(2) 0.888(3) 0.635(3) 0.080 Uiso 0.5 1 d D . P C 2
H3AA H 0.0104 0.9000 0.6059 0.120 Uiso 0.5 1 calc GR . P C 2
H3AB H 0.0541 0.9231 0.6626 0.120 Uiso 0.5 1 calc GR . P C 2
H3AC H 0.0294 0.8523 0.6605 0.120 Uiso 0.5 1 calc GR . P C 2
C12A C -0.038(4) 0.547(3) 0.643(2) 0.080 Uiso 0.5 1 d D . P F 1
H12D H -0.0247 0.5053 0.6561 0.120 Uiso 0.5 1 calc GR . P F 1
H12E H -0.0761 0.5595 0.6661 0.120 Uiso 0.5 1 calc GR . P F 1
H12F H -0.0035 0.5771 0.6525 0.120 Uiso 0.5 1 calc GR . P F 1
C11A C -0.038(3) 0.4810(19) 0.560(3) 0.080 Uiso 0.5 1 d D . P F 2
H11D H 0.0001 0.4779 0.5339 0.120 Uiso 0.5 1 calc GR . P F 2
H11E H -0.0745 0.4636 0.5366 0.120 Uiso 0.5 1 calc GR . P F 2
H11F H -0.0323 0.4574 0.5984 0.120 Uiso 0.5 1 calc GR . P F 2
C16A C 0.016(4) 0.764(4) 0.896(3) 0.12(2) Uiso 0.5 1 d D . P I 2
H16D H 0.0500 0.7617 0.9269 0.178 Uiso 0.5 1 calc GR . P I 2
H16E H 0.0013 0.7212 0.8863 0.178 Uiso 0.5 1 calc GR . P I 2
H16F H -0.0196 0.7882 0.9127 0.178 Uiso 0.5 1 calc GR . P I 2
C15A C 0.064(6) 0.859(3) 0.848(5) 0.16(3) Uiso 0.5 1 d D . P I 2
H15D H 0.0911 0.8603 0.8845 0.245 Uiso 0.5 1 calc GR . P I 2
H15E H 0.0273 0.8873 0.8540 0.245 Uiso 0.5 1 calc GR . P I 2
H15F H 0.0877 0.8730 0.8109 0.245 Uiso 0.5 1 calc GR . P I 2
C23A C 0.199(4) 0.610(3) 0.554(3) 0.104(17) Uiso 0.5 1 d D . P L 2
H23D H 0.1718 0.6459 0.5453 0.155 Uiso 0.5 1 calc GR . P L 2
H23E H 0.2068 0.5869 0.5148 0.155 Uiso 0.5 1 calc GR . P L 2
H23F H 0.2400 0.6246 0.5705 0.155 Uiso 0.5 1 calc GR . P L 2
C24A C 0.143(3) 0.4994(19) 0.604(3) 0.100(16) Uiso 0.5 1 d D . P L 1
H24D H 0.1791 0.4705 0.6059 0.150 Uiso 0.5 1 calc GR . P L 1
H24E H 0.1172 0.4903 0.5673 0.150 Uiso 0.5 1 calc GR . P L 1
H24F H 0.1170 0.4942 0.6419 0.150 Uiso 0.5 1 calc GR . P L 1
C28A C 0.387(5) 0.478(4) 0.940(3) 0.13(2) Uiso 0.5 1 d D . P O 2
H28D H 0.4186 0.4553 0.9643 0.198 Uiso 0.5 1 calc GR . P O 2
H28E H 0.3479 0.4829 0.9654 0.198 Uiso 0.5 1 calc GR . P O 2
H28F H 0.4031 0.5198 0.9294 0.198 Uiso 0.5 1 calc GR . P O 2
C27A C 0.310(5) 0.454(6) 0.854(5) 0.17(3) Uiso 0.5 1 d D . P O 2
H27D H 0.2853 0.4811 0.8812 0.257 Uiso 0.5 1 calc GR . P O 2
H27E H 0.2881 0.4144 0.8474 0.257 Uiso 0.5 1 calc GR . P O 2
H27F H 0.3161 0.4750 0.8131 0.257 Uiso 0.5 1 calc GR . P O 2
C31A C 0.696(3) 0.377(2) 0.759(5) 0.130 Uiso 0.5 1 d D . P R 1
H31D H 0.6763 0.3739 0.8004 0.195 Uiso 0.5 1 calc GR . P R 1
H31E H 0.7392 0.3592 0.7610 0.195 Uiso 0.5 1 calc GR . P R 1
H31F H 0.6709 0.3541 0.7285 0.195 Uiso 0.5 1 calc GR . P R 1
C32A C 0.765(3) 0.467(3) 0.724(5) 0.130 Uiso 0.5 1 d D . P R 2
H32D H 0.7614 0.4997 0.6921 0.195 Uiso 0.5 1 calc GR . P R 2
H32E H 0.7901 0.4321 0.7074 0.195 Uiso 0.5 1 calc GR . P R 2
H32F H 0.7856 0.4839 0.7612 0.195 Uiso 0.5 1 calc GR . P R 2
C39A C 0.791(4) 0.7479(18) 0.526(3) 0.090 Uiso 0.5 1 d D . P U 1
H39D H 0.8292 0.7336 0.5040 0.135 Uiso 0.5 1 calc GR . P U 1
H39E H 0.8006 0.7868 0.5485 0.135 Uiso 0.5 1 calc GR . P U 1
H39F H 0.7569 0.7554 0.4960 0.135 Uiso 0.5 1 calc GR . P U 1
C40A C 0.836(2) 0.722(3) 0.583(3) 0.090 Uiso 0.5 1 d D . P U 2
H40D H 0.8630 0.6873 0.5961 0.135 Uiso 0.5 1 calc GR . P U 2
H40E H 0.8348 0.7538 0.6166 0.135 Uiso 0.5 1 calc GR . P U 2
H40F H 0.8527 0.7410 0.5450 0.135 Uiso 0.5 1 calc GR . P U 2
C59A C 0.5220(16) 0.381(3) 0.355(3) 0.100 Uiso 0.5 1 d D . P X 2
H59D H 0.5121 0.3432 0.3303 0.150 Uiso 0.5 1 calc GR . P X 2
H59E H 0.5010 0.4171 0.3364 0.150 Uiso 0.5 1 calc GR . P X 2
H59F H 0.5068 0.3749 0.3979 0.150 Uiso 0.5 1 calc GR . P X 2
C60A C 0.655(3) 0.435(4) 0.320(4) 0.100 Uiso 0.5 1 d D . P X 1
H60D H 0.6633 0.4189 0.2783 0.150 Uiso 0.5 1 calc GR . P X 1
H60E H 0.6940 0.4313 0.3456 0.150 Uiso 0.5 1 calc GR . P X 1
H60F H 0.6426 0.4790 0.3179 0.150 Uiso 0.5 1 calc GR . P X 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Na1 3.918(11) . ?
U1 Na3 4.087(17) 2_564 ?
U1 O1 1.74(3) . ?
U1 O2 1.76(3) . ?
U1 O3 2.50(2) . ?
U1 O4 2.40(2) . ?
U1 O5 2.51(2) . ?
U1 O6 2.51(2) . ?
U1 O7 2.470(19) . ?
U1 O8 2.45(2) . ?
U1 C1 2.75(4) . ?
U1 C9 2.86(4) . ?
U2 Na1 3.940(10) . ?
U2 O9 1.68(3) . ?
U2 O10 1.82(2) . ?
U2 O11 2.451(16) . ?
U2 O12 2.435(15) . ?
U2 O13 2.467(18) . ?
U2 O14 2.452(16) . ?
U2 O15 2.477(16) . ?
U2 O16 2.461(16) . ?
U2 C13 2.83(3) . ?
U2 C17 2.85(3) . ?
U2 C21 2.92(2) . ?
U3 Na2 3.926(13) . ?
U3 O17 1.76(3) . ?
U3 O18 1.70(3) . ?
U3 O19 2.47(3) . ?
U3 O20 2.43(2) . ?
U3 O21 2.49(3) . ?
U3 O22 2.46(3) . ?
U3 O23 2.50(2) . ?
U3 O24 2.38(2) . ?
U3 C25 2.87(3) . ?
U3 C29 2.98(4) . ?
U3 C33 2.89(4) . ?
U4 Na5 3.914(9) . ?
U4 O25 1.66(3) . ?
U4 O26 1.70(2) . ?
U4 O27 2.52(4) . ?
U4 O28 2.51(3) . ?
U4 O29 2.57(2) . ?
U4 O30 2.433(18) . ?
U4 O31 2.447(14) . ?
U4 O32 2.40(2) . ?
U4 C37 2.87(3) . ?
U4 C41 2.89(4) . ?
U4 C45 2.92(3) . ?
U5 Na5 4.004(10) . ?
U5 O33 1.74(2) . ?
U5 O34 1.77(3) . ?
U5 O35 2.491(18) . ?
U5 O36 2.50(2) . ?
U5 O37 2.49(3) . ?
U5 O38 2.47(2) . ?
U5 O39 2.51(2) . ?
U5 O40 2.468(18) . ?
U5 C49 2.84(3) . ?
U5 C53 2.82(3) . ?
U5 C57 2.95(3) . ?
Na1 O3 2.29(2) . ?
Na1 O8 2.39(3) . ?
Na1 O11 2.32(2) . ?
Na1 O16 2.29(2) . ?
Na1 O41 2.28(2) . ?
Na1 H41B 2.4961 . ?
Na2 O14 2.38(2) . ?
Na2 O15 2.36(2) . ?
Na2 O19 2.29(2) . ?
Na2 O24 2.35(3) . ?
Na2 O42 2.32(3) . ?
Na2 H42A 2.4838 . ?
Na3 U1 4.087(17) 2_565 ?
Na3 O6 2.53(3) 2_565 ?
Na3 O7 2.40(2) 2_565 ?
Na3 O20 2.43(3) . ?
Na3 O21 2.41(3) . ?
Na3 O29 2.61(3) 2_665 ?
Na4 O4 2.53(4) 4_566 ?
Na4 O23 2.43(3) . ?
Na4 O27 2.42(4) . ?
Na4 O32 2.52(3) . ?
Na4 O43 2.50(7) . ?
Na5 O30 2.331(19) . ?
Na5 O31 2.334(17) . ?
Na5 O35 2.339(18) . ?
Na5 O40 2.31(2) . ?
Na5 O44 2.21(3) . ?
Na5 H44B 2.6089 . ?
O3 C1 1.44(4) . ?
O4 Na4 2.53(4) 4_466 ?
O4 C1 1.13(4) . ?
O5 C5 1.32(2) . ?
O6 Na3 2.53(3) 2_564 ?
O6 C5 1.31(2) . ?
O7 Na3 2.40(2) 2_564 ?
O7 C9 1.22(4) . ?
O8 C9 1.27(4) . ?
O11 C13 1.27(4) . ?
O12 C13 1.25(3) . ?
O13 C17 1.25(3) . ?
O14 C17 1.26(3) . ?
O15 C21 1.28(3) . ?
O16 C21 1.29(3) . ?
O19 C25 1.24(4) . ?
O20 C25 1.35(4) . ?
O21 C29 1.25(5) . ?
O22 C29 1.42(6) . ?
O23 C33 1.32(4) . ?
O24 C33 1.28(4) . ?
O27 C37 1.25(2) . ?
O28 C37 1.25(2) . ?
O29 Na3 2.61(3) 2_664 ?
O29 C41 1.30(5) . ?
O30 C41 1.26(3) . ?
O31 C45 1.32(3) . ?
O32 C45 1.29(4) . ?
O35 C49 1.23(3) . ?
O36 C49 1.23(3) . ?
O37 C53 1.17(4) . ?
O38 C53 1.31(4) . ?
O39 C57 1.37(4) . ?
O40 C57 1.21(3) . ?
O41 H41A 0.8501 . ?
O41 H41B 0.8499 . ?
O42 H42A 0.8501 . ?
O42 H42B 0.8502 . ?
O43 H43A 0.8499 . ?
O43 H43B 0.8501 . ?
O44 H44A 0.8501 . ?
O44 H44B 0.8499 . ?
C1 C2 1.68(6) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C2 C3 1.55(4) . ?
C2 C4 1.55(4) . ?
C2 C4A 1.54(4) . ?
C2 C3A 1.54(4) . ?
C3 H3A 0.9839 . ?
C3 H3B 0.9839 . ?
C3 H3C 0.9838 . ?
C4 H4A 0.9803 . ?
C4 H4B 0.9803 . ?
C4 H4C 0.9803 . ?
C5 C6 1.56(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.45(2) . ?
C6 C8 1.51(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9801 . ?
C8 H8B 0.9801 . ?
C8 H8C 0.9801 . ?
C9 C10 1.52(5) . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
C10 C11 1.52(3) . ?
C10 C12 1.38(7) . ?
C10 C12A 1.49(6) . ?
C10 C11A 1.49(3) . ?
C11 H11A 0.9801 . ?
C11 H11B 0.9801 . ?
C11 H11C 0.9801 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.50(4) . ?
C14 H14 1.0000 . ?
C14 H14A 1.0000 . ?
C14 C15 1.50(3) . ?
C14 C16 1.48(3) . ?
C14 C16A 1.50(3) . ?
C14 C15A 1.49(3) . ?
C15 H15A 0.9803 . ?
C15 H15B 0.9802 . ?
C15 H15C 0.9802 . ?
C16 H16A 0.9868 . ?
C16 H16B 0.9868 . ?
C16 H16C 0.9872 . ?
C17 C18 1.47(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.55(5) . ?
C18 C20 1.58(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9802 . ?
C20 H20B 0.9802 . ?
C20 H20C 0.9802 . ?
C21 C22 1.47(4) . ?
C22 H22 1.0000 . ?
C22 H22A 1.0000 . ?
C22 C23 1.51(3) . ?
C22 C24 1.50(3) . ?
C22 C23A 1.52(3) . ?
C22 C24A 1.54(2) . ?
C23 H23A 1.0195 . ?
C23 H23B 1.0161 . ?
C23 H23C 1.0173 . ?
C24 H24A 0.9907 . ?
C24 H24B 0.9898 . ?
C24 H24C 0.9899 . ?
C25 C26 1.53(2) . ?
C26 H26 1.0000 . ?
C26 H26A 1.0000 . ?
C26 C27 1.53(3) . ?
C26 C28 1.53(3) . ?
C26 C28A 1.51(3) . ?
C26 C27A 1.43(9) . ?
C27 H27A 0.9842 . ?
C27 H27B 0.9844 . ?
C27 H27C 0.9843 . ?
C28 H28A 0.9820 . ?
C28 H28B 0.9820 . ?
C28 H28C 0.9820 . ?
C29 C30 1.53(3) . ?
C30 H30A 1.0000 . ?
C30 H30 1.0000 . ?
C30 C31 1.53(3) . ?
C30 C32 1.63(8) . ?
C30 C31A 1.49(3) . ?
C30 C32A 1.48(3) . ?
C31 H31A 0.9853 . ?
C31 H31B 0.9856 . ?
C31 H31C 0.9854 . ?
C32 H32A 0.9931 . ?
C32 H32B 0.9905 . ?
C32 H32C 0.9922 . ?
C33 C34 1.50(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.52(3) . ?
C34 C36 1.50(7) . ?
C35 H35A 0.9803 . ?
C35 H35B 0.9803 . ?
C35 H35C 0.9803 . ?
C36 H36A 0.9819 . ?
C36 H36B 0.9819 . ?
C36 H36C 0.9819 . ?
C37 C38 1.53(2) . ?
C38 H38A 1.0000 . ?
C38 H38 1.0000 . ?
C38 C39 1.50(3) . ?
C38 C40 1.50(3) . ?
C38 C39A 1.49(3) . ?
C38 C40A 1.48(3) . ?
C39 H39A 0.9803 . ?
C39 H39B 0.9803 . ?
C39 H39C 0.9803 . ?
C40 H40A 0.9860 . ?
C40 H40B 0.9859 . ?
C40 H40C 0.9859 . ?
C41 C42 1.47(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.63(5) . ?
C42 C44 1.62(5) . ?
C43 H43C 0.9804 . ?
C43 H43D 0.9804 . ?
C43 H43E 0.9804 . ?
C44 H44C 1.0121 . ?
C44 H44D 1.0113 . ?
C44 H44E 1.0134 . ?
C45 C46 1.44(4) . ?
C46 H46 1.0000 . ?
C46 C47 1.52(5) . ?
C46 C48 1.56(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9801 . ?
C48 H48B 0.9801 . ?
C48 H48C 0.9801 . ?
C49 C50 1.60(4) . ?
C50 H50 1.0000 . ?
C50 C51 1.42(6) . ?
C50 C52 1.40(5) . ?
C51 H51A 0.9810 . ?
C51 H51B 0.9810 . ?
C51 H51C 0.9810 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.53(3) . ?
C54 H54 1.0000 . ?
C54 C55 1.62(7) . ?
C54 C56 1.47(7) . ?
C55 H55A 0.9810 . ?
C55 H55B 0.9811 . ?
C55 H55C 0.9811 . ?
C56 H56A 0.9903 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9904 . ?
C57 C58 1.53(3) . ?
C58 H58 1.0000 . ?
C58 H58A 1.0000 . ?
C58 C59 1.26(7) . ?
C58 C60 1.50(3) . ?
C58 C59A 1.53(3) . ?
C58 C60A 1.77(7) . ?
C59 H59A 0.9803 . ?
C59 H59B 0.9803 . ?
C59 H59C 0.9804 . ?
C60 H60A 1.0029 . ?
C60 H60B 1.0033 . ?
C60 H60C 1.0032 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C3A H3AA 0.9801 . ?
C3A H3AB 0.9801 . ?
C3A H3AC 0.9801 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C16A H16D 1.0007 . ?
C16A H16E 1.0011 . ?
C16A H16F 1.0020 . ?
C15A H15D 0.9814 . ?
C15A H15E 0.9813 . ?
C15A H15F 0.9813 . ?
C23A H23D 0.9812 . ?
C23A H23E 0.9811 . ?
C23A H23F 0.9812 . ?
C24A H24D 0.9852 . ?
C24A H24E 0.9851 . ?
C24A H24F 0.9847 . ?
C28A H28D 0.9886 . ?
C28A H28E 0.9892 . ?
C28A H28F 0.9888 . ?
C27A H27D 0.9824 . ?
C27A H27E 0.9826 . ?
C27A H27F 0.9823 . ?
C31A H31D 0.9858 . ?
C31A H31E 0.9862 . ?
C31A H31F 0.9862 . ?
C32A H32D 1.0908 . ?
C32A H32E 1.0917 . ?
C32A H32F 1.0879 . ?
C39A H39D 0.9806 . ?
C39A H39E 0.9805 . ?
C39A H39F 0.9806 . ?
C40A H40D 0.9835 . ?
C40A H40E 0.9836 . ?
C40A H40F 0.9836 . ?
C59A H59D 0.9805 . ?
C59A H59E 0.9805 . ?
C59A H59F 0.9805 . ?
C60A H60D 1.0024 . ?
C60A H60E 1.0027 . ?
C60A H60F 1.0025 . ?

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
Na1 U1 Na3 117.7(3) . 2_564 ?
O1 U1 Na1 88.4(9) . . ?
O1 U1 Na3 83.1(10) . 2_564 ?
O1 U1 O2 179.0(15) . . ?
O1 U1 O3 90.3(11) . . ?
O1 U1 O4 87.7(10) . . ?
O1 U1 O5 94.9(11) . . ?
O1 U1 O6 90.1(11) . . ?
O1 U1 O7 90.1(10) . . ?
O1 U1 O8 89.4(11) . . ?
O1 U1 C1 88.3(12) . . ?
O1 U1 C9 86.9(10) . . ?
O2 U1 Na1 90.6(12) . . ?
O2 U1 Na3 97.1(12) . 2_564 ?
O2 U1 O3 89.0(13) . . ?
O2 U1 O4 92.5(12) . . ?
O2 U1 O5 86.1(13) . . ?
O2 U1 O6 90.7(14) . . ?
O2 U1 O7 89.6(12) . . ?
O2 U1 O8 89.7(13) . . ?
O2 U1 C1 91.5(13) . . ?
O2 U1 C9 92.5(12) . . ?
O3 U1 Na1 33.5(5) . . ?
O3 U1 Na3 150.9(5) . 2_564 ?
O3 U1 O5 123.8(7) . . ?
O3 U1 O6 172.9(7) . . ?
O3 U1 C1 31.3(9) . . ?
O3 U1 C9 95.0(8) . . ?
O4 U1 Na1 88.8(8) . . ?
O4 U1 Na3 151.5(8) . 2_564 ?
O4 U1 O3 55.5(9) . . ?
O4 U1 O5 68.8(9) . . ?
O4 U1 O6 117.5(9) . . ?
O4 U1 O7 174.9(9) . . ?
O4 U1 O8 124.2(10) . . ?
O4 U1 C1 24.2(9) . . ?
O4 U1 C9 150.0(10) . . ?
O5 U1 Na1 157.2(5) . . ?
O5 U1 Na3 85.0(6) . 2_564 ?
O5 U1 O6 49.1(5) . . ?
O5 U1 C1 92.9(10) . . ?
O5 U1 C9 141.1(8) . . ?
O6 U1 Na1 153.6(5) . . ?
O6 U1 Na3 36.0(5) . 2_564 ?
O6 U1 C1 141.7(10) . . ?
O6 U1 C9 92.1(8) . . ?
O7 U1 Na1 86.5(4) . . ?
O7 U1 Na3 32.4(5) . 2_564 ?
O7 U1 O3 119.9(6) . . ?
O7 U1 O5 116.0(6) . . ?
O7 U1 O6 67.1(6) . . ?
O7 U1 C1 151.1(9) . . ?
O7 U1 C9 25.2(7) . . ?
O8 U1 Na1 35.4(7) . . ?
O8 U1 Na3 82.8(7) . 2_564 ?
O8 U1 O3 68.8(8) . . ?
O8 U1 O5 166.5(8) . . ?
O8 U1 O6 118.3(8) . . ?
O8 U1 O7 51.1(8) . . ?
O8 U1 C1 100.0(11) . . ?
O8 U1 C9 26.3(8) . . ?
C1 U1 Na1 64.7(8) . . ?
C1 U1 Na3 171.0(8) . 2_564 ?
C1 U1 C9 126.0(10) . . ?
C9 U1 Na1 61.5(6) . . ?
C9 U1 Na3 56.5(6) . 2_564 ?
O9 U2 Na1 83.2(7) . . ?
O9 U2 O10 177.6(10) . . ?
O9 U2 O11 88.6(9) . . ?
O9 U2 O12 92.3(9) . . ?
O9 U2 O13 92.6(9) . . ?
O9 U2 O14 89.6(9) . . ?
O9 U2 O15 86.9(9) . . ?
O9 U2 O16 86.4(8) . . ?
O9 U2 C13 91.8(10) . . ?
O9 U2 C17 89.1(9) . . ?
O9 U2 C21 85.3(9) . . ?
O10 U2 Na1 94.6(7) . . ?
O10 U2 O11 90.1(9) . . ?
O10 U2 O12 88.6(9) . . ?
O10 U2 O13 89.8(9) . . ?
O10 U2 O14 91.9(9) . . ?
O10 U2 O15 91.8(8) . . ?
O10 U2 O16 91.2(8) . . ?
O10 U2 C13 87.9(10) . . ?
O10 U2 C17 93.1(9) . . ?
O10 U2 C21 92.8(8) . . ?
O11 U2 Na1 33.3(4) . . ?
O11 U2 O13 123.0(6) . . ?
O11 U2 O14 174.5(7) . . ?
O11 U2 O15 117.3(6) . . ?
O11 U2 O16 65.6(6) . . ?
O11 U2 C13 26.6(7) . . ?
O11 U2 C17 148.6(7) . . ?
O11 U2 C21 91.5(7) . . ?
O12 U2 Na1 85.8(5) . . ?
O12 U2 O11 52.6(6) . . ?
O12 U2 O13 70.4(6) . . ?
O12 U2 O14 122.3(7) . . ?
O12 U2 O15 169.9(7) . . ?
O12 U2 O16 118.3(6) . . ?
O12 U2 C13 26.1(8) . . ?
O12 U2 C17 96.2(7) . . ?
O12 U2 C21 144.1(7) . . ?
O13 U2 Na1 155.7(5) . . ?
O13 U2 O15 119.7(6) . . ?
O13 U2 C13 96.5(8) . . ?
O13 U2 C17 26.0(6) . . ?
O13 U2 C21 145.4(7) . . ?
O14 U2 Na1 151.4(5) . . ?
O14 U2 O13 51.9(7) . . ?
O14 U2 O15 67.8(7) . . ?
O14 U2 O16 119.4(7) . . ?
O14 U2 C13 148.3(9) . . ?
O14 U2 C17 26.1(7) . . ?
O14 U2 C21 93.5(7) . . ?
O15 U2 Na1 84.1(5) . . ?
O15 U2 C13 143.8(8) . . ?
O15 U2 C17 93.8(7) . . ?
O15 U2 C21 25.8(7) . . ?
O16 U2 Na1 32.7(4) . . ?
O16 U2 O13 171.3(6) . . ?
O16 U2 O15 51.6(6) . . ?
O16 U2 C13 92.2(8) . . ?
O16 U2 C17 145.3(7) . . ?
O16 U2 C21 25.9(6) . . ?
C13 U2 Na1 59.9(7) . . ?
C13 U2 C17 122.3(9) . . ?
C13 U2 C21 118.1(9) . . ?
C17 U2 Na1 172.1(6) . . ?
C17 U2 C21 119.5(8) . . ?
C21 U2 Na1 58.4(5) . . ?
O17 U3 Na2 82.3(7) . . ?
O17 U3 O19 86.9(9) . . ?
O17 U3 O20 92.4(10) . . ?
O17 U3 O21 89.2(10) . . ?
O17 U3 O22 91.3(11) . . ?
O17 U3 O23 90.7(9) . . ?
O17 U3 O24 89.8(9) . . ?
O17 U3 C25 87.8(10) . . ?
O17 U3 C29 91.6(12) . . ?
O17 U3 C33 89.7(9) . . ?
O18 U3 Na2 96.1(10) . . ?
O18 U3 O17 177.6(13) . . ?
O18 U3 O19 90.9(12) . . ?
O18 U3 O20 85.8(12) . . ?
O18 U3 O21 91.4(13) . . ?
O18 U3 O22 90.9(13) . . ?
O18 U3 O23 90.9(12) . . ?
O18 U3 O24 89.8(12) . . ?
O18 U3 C25 89.9(13) . . ?
O18 U3 C29 89.9(14) . . ?
O18 U3 C33 90.9(12) . . ?
O19 U3 Na2 33.1(5) . . ?
O19 U3 O21 118.5(8) . . ?
O19 U3 O23 118.8(8) . . ?
O19 U3 C25 25.5(7) . . ?
O19 U3 C29 142.8(11) . . ?
O19 U3 C33 91.6(8) . . ?
O20 U3 Na2 86.3(6) . . ?
O20 U3 O19 53.3(7) . . ?
O20 U3 O21 65.6(9) . . ?
O20 U3 O22 117.9(10) . . ?
O20 U3 O23 171.3(9) . . ?
O20 U3 C25 28.0(8) . . ?
O20 U3 C29 89.7(12) . . ?
O20 U3 C33 144.6(9) . . ?
O21 U3 Na2 150.3(7) . . ?
O21 U3 O23 122.7(10) . . ?
O21 U3 C25 93.0(10) . . ?
O21 U3 C29 24.4(11) . . ?
O21 U3 C33 149.8(10) . . ?
O22 U3 Na2 155.3(8) . . ?
O22 U3 O19 170.9(9) . . ?
O22 U3 O21 52.6(11) . . ?
O22 U3 O23 70.1(11) . . ?
O22 U3 C25 145.6(10) . . ?
O22 U3 C29 28.2(12) . . ?
O22 U3 C33 97.3(11) . . ?
O23 U3 Na2 86.0(7) . . ?
O23 U3 C25 144.2(9) . . ?
O23 U3 C29 98.4(13) . . ?
O23 U3 C33 27.2(9) . . ?
O24 U3 Na2 33.7(6) . . ?
O24 U3 O19 65.9(7) . . ?
O24 U3 O20 118.9(8) . . ?
O24 U3 O21 175.5(10) . . ?
O24 U3 O22 123.1(10) . . ?
O24 U3 O23 52.9(9) . . ?
O24 U3 C25 91.3(9) . . ?
O24 U3 C29 151.3(12) . . ?
O24 U3 C33 25.8(8) . . ?
C25 U3 Na2 58.4(7) . . ?
C25 U3 C29 117.4(13) . . ?
C25 U3 C33 117.1(10) . . ?
C29 U3 Na2 172.6(10) . . ?
C33 U3 Na2 59.0(7) . . ?
C33 U3 C29 125.5(13) . . ?
O25 U4 Na5 94.0(11) . . ?
O25 U4 O26 178.1(14) . . ?
O25 U4 O27 96.7(14) . . ?
O25 U4 O28 93.1(14) . . ?
O25 U4 O29 91.0(11) . . ?
O25 U4 O30 90.8(11) . . ?
O25 U4 O31 88.1(11) . . ?
O25 U4 O32 84.3(12) . . ?
O25 U4 C37 99.8(13) . . ?
O25 U4 C41 90.5(12) . . ?
O25 U4 C45 87.4(12) . . ?
O26 U4 Na5 84.8(10) . . ?
O26 U4 O27 83.7(14) . . ?
O26 U4 O28 88.6(13) . . ?
O26 U4 O29 90.4(11) . . ?
O26 U4 O30 88.9(12) . . ?
O26 U4 O31 90.1(10) . . ?
O26 U4 O32 94.2(12) . . ?
O26 U4 C37 81.3(13) . . ?
O26 U4 C41 90.1(13) . . ?
O26 U4 C45 90.8(11) . . ?
O27 U4 Na5 147.2(8) . . ?
O27 U4 O29 124.6(9) . . ?
O27 U4 C37 25.7(6) . . ?
O27 U4 C41 150.8(9) . . ?
O27 U4 C45 89.0(9) . . ?
O28 U4 Na5 159.1(8) . . ?
O28 U4 O27 50.8(9) . . ?
O28 U4 O29 74.1(10) . . ?
O28 U4 C37 25.8(6) . . ?
O28 U4 C41 100.8(10) . . ?
O28 U4 C45 139.6(10) . . ?
O29 U4 Na5 86.1(6) . . ?
O29 U4 C37 98.8(9) . . ?
O29 U4 C41 26.7(8) . . ?
O29 U4 C45 146.4(8) . . ?
O30 U4 Na5 33.9(4) . . ?
O30 U4 O27 172.0(9) . . ?
O30 U4 O28 126.4(9) . . ?
O30 U4 O29 52.4(7) . . ?
O30 U4 O31 67.4(5) . . ?
O30 U4 C37 149.7(8) . . ?
O30 U4 C41 25.7(8) . . ?
O30 U4 C45 94.0(7) . . ?
O31 U4 Na5 34.1(4) . . ?
O31 U4 O27 115.3(8) . . ?
O31 U4 O28 166.1(9) . . ?
O31 U4 O29 119.8(7) . . ?
O31 U4 C37 140.5(8) . . ?
O31 U4 C41 93.1(8) . . ?
O31 U4 C45 26.6(6) . . ?
O32 U4 Na5 86.3(6) . . ?
O32 U4 O27 64.1(9) . . ?
O32 U4 O28 114.0(10) . . ?
O32 U4 O29 170.7(9) . . ?
O32 U4 O30 119.6(7) . . ?
O32 U4 O31 52.3(7) . . ?
O32 U4 C37 89.8(9) . . ?
O32 U4 C41 145.0(9) . . ?
O32 U4 C45 25.8(8) . . ?
C37 U4 Na5 165.2(8) . . ?
C37 U4 C41 125.1(9) . . ?
C37 U4 C45 114.6(9) . . ?
C41 U4 Na5 59.5(7) . . ?
C41 U4 C45 119.7(9) . . ?
C45 U4 Na5 60.5(6) . . ?
O33 U5 Na5 93.0(7) . . ?
O33 U5 O34 178.3(11) . . ?
O33 U5 O35 90.3(8) . . ?
O33 U5 O36 89.5(8) . . ?
O33 U5 O37 89.9(9) . . ?
O33 U5 O38 88.4(9) . . ?
O33 U5 O39 90.9(8) . . ?
O33 U5 O40 90.2(9) . . ?
O33 U5 C49 88.9(9) . . ?
O33 U5 C53 88.1(11) . . ?
O33 U5 C57 90.6(9) . . ?
O34 U5 Na5 88.7(8) . . ?
O34 U5 O35 90.8(9) . . ?
O34 U5 O36 90.1(10) . . ?
O34 U5 O37 88.4(10) . . ?
O34 U5 O38 90.4(10) . . ?
O34 U5 O39 89.8(10) . . ?
O34 U5 O40 91.4(10) . . ?
O34 U5 C49 91.5(10) . . ?
O34 U5 C53 90.3(12) . . ?
O34 U5 C57 90.7(10) . . ?
O35 U5 Na5 32.8(4) . . ?
O35 U5 O37 122.2(7) . . ?
O35 U5 O39 115.7(6) . . ?
O35 U5 C49 25.6(6) . . ?
O35 U5 C53 146.7(8) . . ?
O35 U5 C57 88.2(7) . . ?
O36 U5 Na5 83.9(5) . . ?
O36 U5 O35 51.1(6) . . ?
O36 U5 O37 71.1(8) . . ?
O36 U5 O39 166.8(7) . . ?
O36 U5 C49 25.6(7) . . ?
O36 U5 C53 95.6(9) . . ?
O36 U5 C57 139.3(8) . . ?
O37 U5 Na5 154.8(7) . . ?
O37 U5 O39 122.1(8) . . ?
O37 U5 C49 96.7(8) . . ?
O37 U5 C53 24.6(8) . . ?
O37 U5 C57 149.6(9) . . ?
O38 U5 Na5 152.8(6) . . ?
O38 U5 O35 174.3(7) . . ?
O38 U5 O36 123.3(7) . . ?
O38 U5 O37 52.2(9) . . ?
O38 U5 O39 69.9(8) . . ?
O38 U5 C49 148.8(8) . . ?
O38 U5 C53 27.7(9) . . ?
O38 U5 C57 97.4(8) . . ?
O39 U5 Na5 82.9(6) . . ?
O39 U5 C49 141.3(8) . . ?
O39 U5 C53 97.6(9) . . ?
O39 U5 C57 27.5(8) . . ?
O40 U5 Na5 31.7(4) . . ?
O40 U5 O35 64.3(5) . . ?
O40 U5 O36 115.5(6) . . ?
O40 U5 O37 173.4(8) . . ?
O40 U5 O38 121.2(7) . . ?
O40 U5 O39 51.3(7) . . ?
O40 U5 C49 89.9(7) . . ?
O40 U5 C53 148.9(8) . . ?
O40 U5 C57 23.8(7) . . ?
C49 U5 Na5 58.4(6) . . ?
C49 U5 C57 113.7(8) . . ?
C53 U5 Na5 178.8(7) . . ?
C53 U5 C49 121.1(9) . . ?
C53 U5 C57 125.1(10) . . ?
C57 U5 Na5 55.4(6) . . ?
U1 Na1 U2 131.9(3) . . ?
U1 Na1 H41B 114.5 . . ?
U2 Na1 H41B 113.6 . . ?
O3 Na1 U1 36.9(6) . . ?
O3 Na1 U2 112.4(6) . . ?
O3 Na1 O8 73.4(9) . . ?
O3 Na1 O11 115.9(9) . . ?
O3 Na1 H41B 121.6 . . ?
O8 Na1 U1 36.5(6) . . ?
O8 Na1 U2 131.2(7) . . ?
O8 Na1 H41B 100.3 . . ?
O11 Na1 U1 151.8(7) . . ?
O11 Na1 U2 35.4(4) . . ?
O11 Na1 O8 164.8(9) . . ?
O11 Na1 H41B 85.1 . . ?
O16 Na1 U1 105.6(5) . . ?
O16 Na1 U2 35.4(4) . . ?
O16 Na1 O3 106.9(8) . . ?
O16 Na1 O8 95.7(8) . . ?
O16 Na1 O11 70.5(6) . . ?
O16 Na1 H41B 131.4 . . ?
O41 Na1 U1 99.3(7) . . ?
O41 Na1 U2 127.5(7) . . ?
O41 Na1 O3 101.7(9) . . ?
O41 Na1 O8 95.6(9) . . ?
O41 Na1 O11 94.1(8) . . ?
O41 Na1 O16 151.2(9) . . ?
O41 Na1 H41B 19.8 . . ?
U2 Na2 H42A 164.0 . . ?
U3 Na2 U2 138.6(4) . . ?
U3 Na2 H42A 56.1 . . ?
O14 Na2 U2 35.2(5) . . ?
O14 Na2 U3 105.7(6) . . ?
O14 Na2 H42A 160.9 . . ?
O15 Na2 U2 35.6(4) . . ?
O15 Na2 U3 161.9(7) . . ?
O15 Na2 O14 70.8(7) . . ?
O15 Na2 H42A 128.3 . . ?
O19 Na2 U2 123.7(6) . . ?
O19 Na2 U3 36.0(6) . . ?
O19 Na2 O14 90.0(8) . . ?
O19 Na2 O15 156.3(8) . . ?
O19 Na2 O24 69.2(9) . . ?
O19 Na2 O42 88.9(9) . . ?
O19 Na2 H42A 71.7 . . ?
O24 Na2 U2 124.0(8) . . ?
O24 Na2 U3 34.1(6) . . ?
O24 Na2 O14 105.9(10) . . ?
O24 Na2 O15 128.5(9) . . ?
O24 Na2 H42A 63.0 . . ?
O42 Na2 U2 144.3(8) . . ?
O42 Na2 U3 76.0(7) . . ?
O42 Na2 O14 175.1(10) . . ?
O42 Na2 O15 109.0(9) . . ?
O42 Na2 O24 78.2(10) . . ?
O42 Na2 H42A 20.0 . . ?
U3 Na3 U1 124.1(5) . 2_565 ?
O6 Na3 U1 35.7(6) 2_565 2_565 ?
O6 Na3 U3 97.5(8) 2_565 . ?
O6 Na3 O29 162.2(11) 2_565 2_665 ?
O7 Na3 U1 33.5(5) 2_565 2_565 ?
O7 Na3 U3 129.4(8) 2_565 . ?
O7 Na3 O6 67.9(9) 2_565 2_565 ?
O7 Na3 O20 97.0(10) 2_565 . ?
O7 Na3 O21 163.7(12) 2_565 . ?
O7 Na3 O29 96.3(10) 2_565 2_665 ?
O20 Na3 U1 95.6(8) . 2_565 ?
O20 Na3 U3 32.7(6) . . ?
O20 Na3 O6 80.4(11) . 2_565 ?
O20 Na3 O29 110.6(11) . 2_665 ?
O21 Na3 U1 144.6(10) . 2_565 ?
O21 Na3 U3 34.2(7) . . ?
O21 Na3 O6 109.1(12) . 2_565 ?
O21 Na3 O20 66.8(10) . . ?
O21 Na3 O29 88.4(11) . 2_665 ?
O29 Na3 U1 127.0(8) 2_665 2_565 ?
O29 Na3 U3 99.0(8) 2_665 . ?
O23 Na4 O4 103.1(11) . 4_566 ?
O23 Na4 O27 161.6(15) . . ?
O23 Na4 O32 101.5(11) . . ?
O23 Na4 O43 88.9(18) . . ?
O27 Na4 O4 92.2(13) . 4_566 ?
O27 Na4 O32 63.8(11) . . ?
O27 Na4 O43 97.6(19) . . ?
O32 Na4 O4 106.7(13) . 4_566 ?
O43 Na4 O4 103.1(16) . 4_566 ?
O43 Na4 O32 145.0(18) . . ?
U4 Na5 U5 137.7(3) . . ?
U4 Na5 H44B 110.4 . . ?
U5 Na5 H44B 112.0 . . ?
O30 Na5 U4 35.6(5) . . ?
O30 Na5 U5 116.4(6) . . ?
O30 Na5 O31 71.0(6) . . ?
O30 Na5 O35 120.8(8) . . ?
O30 Na5 H44B 121.1 . . ?
O31 Na5 U4 36.0(4) . . ?
O31 Na5 U5 131.7(5) . . ?
O31 Na5 O35 163.9(7) . . ?
O31 Na5 H44B 99.8 . . ?
O35 Na5 U4 156.3(6) . . ?
O35 Na5 U5 35.2(5) . . ?
O35 Na5 H44B 83.5 . . ?
O40 Na5 U4 110.0(5) . . ?
O40 Na5 U5 34.3(5) . . ?
O40 Na5 O30 107.1(9) . . ?
O40 Na5 O31 97.6(7) . . ?
O40 Na5 O35 69.3(7) . . ?
O40 Na5 H44B 131.8 . . ?
O44 Na5 U4 94.2(8) . . ?
O44 Na5 U5 127.8(8) . . ?
O44 Na5 O30 103.4(10) . . ?
O44 Na5 O31 91.3(8) . . ?
O44 Na5 O35 95.8(9) . . ?
O44 Na5 O40 149.5(11) . . ?
O44 Na5 H44B 18.0 . . ?
Na1 O3 U1 109.6(8) . . ?
C1 O3 U1 84.0(19) . . ?
C1 O3 Na1 165(2) . . ?
U1 O4 Na4 129.0(14) . 4_466 ?
C1 O4 U1 95(2) . . ?
C1 O4 Na4 135(3) . 4_466 ?
C5 O5 U1 102.9(15) . . ?
U1 O6 Na3 108.2(9) . 2_564 ?
C5 O6 U1 103.2(14) . . ?
C5 O6 Na3 147.9(18) . 2_564 ?
Na3 O7 U1 114.1(8) 2_564 . ?
C9 O7 U1 95.4(19) . . ?
C9 O7 Na3 144(2) . 2_564 ?
Na1 O8 U1 108.1(10) . . ?
C9 O8 U1 95(2) . . ?
C9 O8 Na1 156(2) . . ?
Na1 O11 U2 111.2(7) . . ?
C13 O11 U2 93.7(16) . . ?
C13 O11 Na1 154.8(17) . . ?
C13 O12 U2 95.1(17) . . ?
C17 O13 U2 94.4(15) . . ?
Na2 O14 U2 110.8(9) . . ?
C17 O14 U2 94.9(17) . . ?
C17 O14 Na2 154.1(19) . . ?
Na2 O15 U2 110.6(8) . . ?
C21 O15 U2 96.9(14) . . ?
C21 O15 Na2 152.4(15) . . ?
Na1 O16 U2 111.8(7) . . ?
C21 O16 U2 97.4(14) . . ?
C21 O16 Na1 149.0(15) . . ?
Na2 O19 U3 110.9(8) . . ?
C25 O19 U3 95.6(19) . . ?
C25 O19 Na2 152(2) . . ?
Na3 O20 U3 114.5(11) . . ?
C25 O20 U3 94.6(16) . . ?
C25 O20 Na3 150(2) . . ?
Na3 O21 U3 112.8(12) . . ?
C29 O21 U3 100(3) . . ?
C29 O21 Na3 145(3) . . ?
C29 O22 U3 97(2) . . ?
Na4 O23 U3 125.1(12) . . ?
C33 O23 U3 93(2) . . ?
C33 O23 Na4 140(2) . . ?
Na2 O24 U3 112.2(9) . . ?
C33 O24 U3 100(2) . . ?
C33 O24 Na2 145(2) . . ?
Na4 O27 U4 115.5(13) . . ?
C37 O27 U4 93(2) . . ?
C37 O27 Na4 151(3) . . ?
C37 O28 U4 93(2) . . ?
U4 O29 Na3 127.6(11) . 2_664 ?
C41 O29 U4 90.3(18) . . ?
C41 O29 Na3 139(2) . 2_664 ?
Na5 O30 U4 110.5(7) . . ?
C41 O30 U4 98(2) . . ?
C41 O30 Na5 151(2) . . ?
Na5 O31 U4 109.9(7) . . ?
C45 O31 U4 97.2(15) . . ?
C45 O31 Na5 151.9(17) . . ?
U4 O32 Na4 116.5(10) . . ?
C45 O32 U4 100.4(19) . . ?
C45 O32 Na4 141(2) . . ?
Na5 O35 U5 111.9(7) . . ?
C49 O35 U5 93.2(17) . . ?
C49 O35 Na5 154.8(19) . . ?
C49 O36 U5 92.9(16) . . ?
C53 O37 U5 94(2) . . ?
C53 O38 U5 91.2(18) . . ?
C57 O39 U5 94.5(16) . . ?
Na5 O40 U5 114.0(7) . . ?
C57 O40 U5 100.9(18) . . ?
C57 O40 Na5 144.6(19) . . ?
Na1 O41 H41A 149.2 . . ?
Na1 O41 H41B 94.5 . . ?
H41A O41 H41B 98.5 . . ?
Na2 O42 H42A 90.9 . . ?
Na2 O42 H42B 136.0 . . ?
H42A O42 H42B 126.7 . . ?
Na4 O43 H43A 115.9 . . ?
Na4 O43 H43B 116.8 . . ?
H43A O43 H43B 80.6 . . ?
Na5 O44 H44A 136.1 . . ?
Na5 O44 H44B 108.8 . . ?
H44A O44 H44B 94.2 . . ?
O3 C1 U1 64.7(16) . . ?
O3 C1 C2 103(3) . . ?
O4 C1 U1 61(2) . . ?
O4 C1 O3 125(4) . . ?
O4 C1 C2 132(4) . . ?
C2 C1 U1 166(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 C1 108(4) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 C4 97(4) . . ?
C4 C2 C1 122(4) . . ?
C4 C2 H2A 109.8 . . ?
C4A C2 C1 113(4) . . ?
C4A C2 H2B 109.4 . . ?
C3A C2 C1 108(4) . . ?
C3A C2 H2B 109.2 . . ?
C3A C2 C4A 108(4) . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C2 C3 H3C 109.7 . . ?
H3A C3 H3B 109.1 . . ?
H3A C3 H3C 109.1 . . ?
H3B C3 H3C 109.1 . . ?
C2 C4 H4A 109.7 . . ?
C2 C4 H4B 109.2 . . ?
C2 C4 H4C 109.6 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.4 . . ?
H4B C4 H4C 109.4 . . ?
O5 C5 C6 135(2) . . ?
O6 C5 O5 104.7(19) . . ?
O6 C5 C6 120(2) . . ?
C5 C6 H6 106.0 . . ?
C7 C6 C5 115(2) . . ?
C7 C6 H6 106.1 . . ?
C7 C6 C8 113(2) . . ?
C8 C6 C5 109.9(19) . . ?
C8 C6 H6 105.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.6 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C9 U1 59.4(18) . . ?
O7 C9 O8 117(4) . . ?
O7 C9 C10 122(3) . . ?
O8 C9 U1 58.9(19) . . ?
O8 C9 C10 120(3) . . ?
C10 C9 U1 177(2) . . ?
C9 C10 H10 112.2 . . ?
C9 C10 H10A 96.2 . . ?
C9 C10 C11 96(4) . . ?
C11 C10 H10 112.2 . . ?
C12 C10 C9 116(4) . . ?
C12 C10 H10A 96.4 . . ?
C12 C10 C11A 115(5) . . ?
C12A C10 C9 112(4) . . ?
C12A C10 H10 112.6 . . ?
C12A C10 C11 111(3) . . ?
C11A C10 C9 125(4) . . ?
C11A C10 H10A 96.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 H11C 109.6 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.9 . . ?
C10 C12 H12B 109.4 . . ?
C10 C12 H12C 109.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O11 C13 U2 59.7(14) . . ?
O11 C13 C14 123(3) . . ?
O12 C13 U2 58.9(14) . . ?
O12 C13 O11 118(3) . . ?
O12 C13 C14 119(3) . . ?
C14 C13 U2 174(2) . . ?
C13 C14 H14 105.1 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 C15 113(3) . . ?
C13 C14 C16A 106(4) . . ?
C15 C14 H14 105.6 . . ?
C16 C14 C13 114(3) . . ?
C16 C14 H14 105.3 . . ?
C16 C14 C15 113(3) . . ?
C16A C14 H14A 108.4 . . ?
C15A C14 C13 111(5) . . ?
C15A C14 H14A 109.0 . . ?
C15A C14 C16A 113(3) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 H15C 109.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.4 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 110.0 . . ?
C14 C16 H16B 110.0 . . ?
C14 C16 H16C 110.5 . . ?
H16A C16 H16B 108.8 . . ?
H16A C16 H16C 108.8 . . ?
H16B C16 H16C 108.7 . . ?
O13 C17 U2 59.7(14) . . ?
O13 C17 O14 118(3) . . ?
O13 C17 C18 125(3) . . ?
O14 C17 U2 59.0(14) . . ?
O14 C17 C18 117(3) . . ?
C18 C17 U2 174(2) . . ?
C17 C18 H18 109.1 . . ?
C17 C18 C19 113(3) . . ?
C17 C18 C20 105(3) . . ?
C19 C18 H18 109.2 . . ?
C19 C18 C20 111(3) . . ?
C20 C18 H18 109.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 U2 57.3(11) . . ?
O15 C21 O16 114(2) . . ?
O15 C21 C22 122(2) . . ?
O16 C21 U2 56.7(11) . . ?
O16 C21 C22 123(2) . . ?
C22 C21 U2 171.3(19) . . ?
C21 C22 H22 107.9 . . ?
C21 C22 H22A 110.5 . . ?
C21 C22 C23 113(4) . . ?
C21 C22 C24 111(4) . . ?
C21 C22 C23A 110(4) . . ?
C21 C22 C24A 111(3) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24A 109(2) . . ?
C24 C22 H22A 110.9 . . ?
C24 C22 C23A 104(5) . . ?
C23A C22 H22A 110.5 . . ?
C24A C22 H22 108.0 . . ?
C22 C23 H23A 113.8 . . ?
C22 C23 H23B 112.8 . . ?
C22 C23 H23C 113.2 . . ?
H23A C23 H23B 105.6 . . ?
H23A C23 H23C 105.3 . . ?
H23B C23 H23C 105.5 . . ?
C22 C24 H24A 111.0 . . ?
C22 C24 H24B 110.2 . . ?
C22 C24 H24C 110.3 . . ?
H24A C24 H24B 108.3 . . ?
H24A C24 H24C 108.5 . . ?
H24B C24 H24C 108.5 . . ?
O19 C25 U3 58.9(17) . . ?
O19 C25 O20 116(3) . . ?
O19 C25 C26 124(3) . . ?
O20 C25 U3 57.4(14) . . ?
O20 C25 C26 120(3) . . ?
C26 C25 U3 173(2) . . ?
C25 C26 H26 109.7 . . ?
C25 C26 H26A 112.1 . . ?
C27 C26 C25 109(2) . . ?
C27 C26 H26 109.4 . . ?
C28 C26 C25 109(2) . . ?
C28 C26 H26 109.9 . . ?
C28 C26 C27 110(2) . . ?
C28A C26 C25 102(5) . . ?
C28A C26 H26A 112.2 . . ?
C27A C26 C25 101(6) . . ?
C27A C26 H26A 111.6 . . ?
C27A C26 C28A 117(5) . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 110.1 . . ?
C26 C27 H27C 109.9 . . ?
H27A C27 H27B 109.0 . . ?
H27A C27 H27C 109.1 . . ?
H27B C27 H27C 109.1 . . ?
C26 C28 H28A 109.7 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.8 . . ?
H28A C28 H28B 109.3 . . ?
H28A C28 H28C 109.3 . . ?
H28B C28 H28C 109.3 . . ?
O21 C29 U3 56(2) . . ?
O21 C29 O22 111(4) . . ?
O21 C29 C30 126(4) . . ?
O22 C29 U3 55.3(19) . . ?
O22 C29 C30 117(4) . . ?
C30 C29 U3 160(3) . . ?
C29 C30 H30A 99.7 . . ?
C29 C30 H30 90.5 . . ?
C29 C30 C32 104(4) . . ?
C31 C30 C29 109(2) . . ?
C31 C30 H30A 99.5 . . ?
C32 C30 H30 89.8 . . ?
C31A C30 C29 112(2) . . ?
C31A C30 H30 90.4 . . ?
C31A C30 C32 144(4) . . ?
C32A C30 C29 132(4) . . ?
C32A C30 H30A 99.4 . . ?
C32A C30 C31 111(3) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 110.3 . . ?
C30 C31 H31C 109.9 . . ?
H31A C31 H31B 108.9 . . ?
H31A C31 H31C 108.9 . . ?
H31B C31 H31C 109.0 . . ?
C30 C32 H32A 111.5 . . ?
C30 C32 H32B 109.3 . . ?
C30 C32 H32C 110.8 . . ?
H32A C32 H32B 108.6 . . ?
H32A C32 H32C 108.2 . . ?
H32B C32 H32C 108.3 . . ?
O23 C33 U3 59.5(18) . . ?
O23 C33 C34 123(3) . . ?
O24 C33 U3 54.0(19) . . ?
O24 C33 O23 113(3) . . ?
O24 C33 C34 123(3) . . ?
C34 C33 U3 174(3) . . ?
C33 C34 H34 108.4 . . ?
C33 C34 C35 115(4) . . ?
C35 C34 H34 108.4 . . ?
C36 C34 C33 102(4) . . ?
C36 C34 H34 108.4 . . ?
C36 C34 C35 113(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 H35C 109.4 . . ?
H35A C35 H35B 109.4 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.4 . . ?
C34 C36 H36A 109.9 . . ?
C34 C36 H36B 109.4 . . ?
C34 C36 H36C 109.7 . . ?
H36A C36 H36B 109.3 . . ?
H36A C36 H36C 109.3 . . ?
H36B C36 H36C 109.3 . . ?
O27 C37 U4 61(2) . . ?
O27 C37 O28 120(3) . . ?
O27 C37 C38 109(3) . . ?
O28 C37 U4 61(2) . . ?
O28 C37 C38 129(3) . . ?
C38 C37 U4 170(2) . . ?
C37 C38 H38A 111.8 . . ?
C37 C38 H38 99.3 . . ?
C39 C38 C37 110(2) . . ?
C39 C38 H38A 111.9 . . ?
C40 C38 C37 113(2) . . ?
C40 C38 H38 99.1 . . ?
C39A C38 C37 111(2) . . ?
C39A C38 H38 98.9 . . ?
C39A C38 C40 128(4) . . ?
C40A C38 C37 112(2) . . ?
C40A C38 H38A 112.0 . . ?
C40A C38 C39 98(4) . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.4 . . ?
H39A C39 H39C 109.4 . . ?
H39B C39 H39C 109.4 . . ?
C38 C40 H40A 110.3 . . ?
C38 C40 H40B 110.0 . . ?
C38 C40 H40C 110.0 . . ?
H40A C40 H40B 108.9 . . ?
H40A C40 H40C 108.8 . . ?
H40B C40 H40C 108.9 . . ?
O29 C41 U4 63(2) . . ?
O29 C41 C42 116(3) . . ?
O30 C41 U4 56.6(19) . . ?
O30 C41 O29 120(4) . . ?
O30 C41 C42 124(4) . . ?
C42 C41 U4 178(3) . . ?
C41 C42 H42 112.7 . . ?
C41 C42 C43 110(3) . . ?
C41 C42 C44 98(4) . . ?
C43 C42 H42 113.0 . . ?
C44 C42 H42 112.9 . . ?
C44 C42 C43 109(5) . . ?
C42 C43 H43C 109.7 . . ?
C42 C43 H43D 109.2 . . ?
C42 C43 H43E 109.7 . . ?
H43C C43 H43D 109.4 . . ?
H43C C43 H43E 109.4 . . ?
H43D C43 H43E 109.4 . . ?
C42 C44 H44C 112.4 . . ?
C42 C44 H44D 112.1 . . ?
C42 C44 H44E 112.8 . . ?
H44C C44 H44D 106.5 . . ?
H44C C44 H44E 106.4 . . ?
H44D C44 H44E 106.3 . . ?
O31 C45 U4 56.2(12) . . ?
O31 C45 C46 126(3) . . ?
O32 C45 U4 53.8(15) . . ?
O32 C45 O31 110(2) . . ?
O32 C45 C46 124(3) . . ?
C46 C45 U4 176(2) . . ?
C45 C46 H46 107.6 . . ?
C45 C46 C47 110(3) . . ?
C45 C46 C48 111(3) . . ?
C47 C46 H46 107.5 . . ?
C47 C46 C48 113(3) . . ?
C48 C46 H46 107.5 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.6 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.4 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O35 C49 U5 61.2(15) . . ?
O35 C49 O36 123(3) . . ?
O35 C49 C50 121(3) . . ?
O36 C49 U5 61.5(15) . . ?
O36 C49 C50 116(2) . . ?
C50 C49 U5 177(2) . . ?
C49 C50 H50 104.1 . . ?
C51 C50 C49 113(4) . . ?
C51 C50 H50 104.4 . . ?
C52 C50 C49 113(3) . . ?
C52 C50 H50 104.1 . . ?
C52 C50 C51 117(3) . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.4 . . ?
H51A C51 H51B 109.4 . . ?
H51A C51 H51C 109.3 . . ?
H51B C51 H51C 109.4 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.4 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O37 C53 U5 61.9(19) . . ?
O37 C53 O38 123(3) . . ?
O37 C53 C54 117(4) . . ?
O38 C53 U5 61.1(16) . . ?
O38 C53 C54 120(3) . . ?
C54 C53 U5 174(3) . . ?
C53 C54 H54 106.8 . . ?
C53 C54 C55 106(4) . . ?
C55 C54 H54 106.9 . . ?
C56 C54 C53 116(4) . . ?
C56 C54 H54 106.8 . . ?
C56 C54 C55 113(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.7 . . ?
H55A C55 H55B 109.4 . . ?
H55A C55 H55C 109.4 . . ?
H55B C55 H55C 109.4 . . ?
C54 C56 H56A 110.6 . . ?
C54 C56 H56B 110.3 . . ?
C54 C56 H56C 110.7 . . ?
H56A C56 H56B 108.4 . . ?
H56A C56 H56C 108.4 . . ?
H56B C56 H56C 108.4 . . ?
O39 C57 U5 57.9(14) . . ?
O39 C57 C58 116(3) . . ?
O40 C57 U5 55.3(15) . . ?
O40 C57 O39 113(3) . . ?
O40 C57 C58 131(3) . . ?
C58 C57 U5 173(2) . . ?
C57 C58 H58 107.6 . . ?
C57 C58 H58A 113.2 . . ?
C57 C58 C60A 98(4) . . ?
C59 C58 C57 125(5) . . ?
C59 C58 H58 107.7 . . ?
C59 C58 C60A 110(4) . . ?
C60 C58 C57 95(4) . . ?
C60 C58 H58A 113.2 . . ?
C60 C58 C59A 112(3) . . ?
C59A C58 C57 109(2) . . ?
C59A C58 H58A 113.4 . . ?
C60A C58 H58 107.7 . . ?
C58 C59 H59A 109.4 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.7 . . ?
H59A C59 H59B 109.4 . . ?
H59A C59 H59C 109.4 . . ?
H59B C59 H59C 109.4 . . ?
C58 C60 H60A 111.7 . . ?
C58 C60 H60B 111.9 . . ?
C58 C60 H60C 111.8 . . ?
H60A C60 H60B 107.1 . . ?
H60A C60 H60C 107.0 . . ?
H60B C60 H60C 107.0 . . ?
C2 C4A H4AA 109.4 . . ?
C2 C4A H4AB 109.4 . . ?
C2 C4A H4AC 109.6 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.6 . . ?
C2 C3A H3AB 109.7 . . ?
C2 C3A H3AC 109.2 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.4 . . ?
C10 C12A H12D 109.7 . . ?
C10 C12A H12E 108.9 . . ?
C10 C12A H12F 109.8 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 C11A H11D 109.7 . . ?
C10 C11A H11E 109.3 . . ?
C10 C11A H11F 109.4 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C14 C16A H16D 111.3 . . ?
C14 C16A H16E 111.5 . . ?
C14 C16A H16F 111.9 . . ?
H16D C16A H16E 107.3 . . ?
H16D C16A H16F 107.1 . . ?
H16E C16A H16F 107.3 . . ?
C14 C15A H15D 109.9 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.4 . . ?
H15D C15A H15E 109.3 . . ?
H15D C15A H15F 109.4 . . ?
H15E C15A H15F 109.3 . . ?
C22 C23A H23D 110.0 . . ?
C22 C23A H23E 109.1 . . ?
C22 C23A H23F 109.7 . . ?
H23D C23A H23E 109.3 . . ?
H23D C23A H23F 109.4 . . ?
H23E C23A H23F 109.4 . . ?
C22 C24A H24D 110.3 . . ?
C22 C24A H24E 110.1 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 108.9 . . ?
H24D C24A H24F 109.1 . . ?
H24E C24A H24F 108.9 . . ?
C26 C28A H28D 110.1 . . ?
C26 C28A H28E 110.7 . . ?
C26 C28A H28F 110.3 . . ?
H28D C28A H28E 108.6 . . ?
H28D C28A H28F 108.6 . . ?
H28E C28A H28F 108.5 . . ?
C26 C27A H27D 109.7 . . ?
C26 C27A H27E 110.5 . . ?
C26 C27A H27F 109.0 . . ?
H27D C27A H27E 109.3 . . ?
H27D C27A H27F 109.3 . . ?
H27E C27A H27F 109.1 . . ?
C30 C31A H31D 109.6 . . ?
C30 C31A H31E 110.3 . . ?
C30 C31A H31F 110.3 . . ?
H31D C31A H31E 108.8 . . ?
H31D C31A H31F 108.9 . . ?
H31E C31A H31F 108.8 . . ?
C30 C32A H32D 120.8 . . ?
C30 C32A H32E 120.9 . . ?
C30 C32A H32F 120.4 . . ?
H32D C32A H32E 96.1 . . ?
H32D C32A H32F 96.4 . . ?
H32E C32A H32F 96.1 . . ?
C38 C39A H39D 109.4 . . ?
C38 C39A H39E 109.3 . . ?
C38 C39A H39F 109.9 . . ?
H39D C39A H39E 109.4 . . ?
H39D C39A H39F 109.4 . . ?
H39E C39A H39F 109.4 . . ?
C38 C40A H40D 109.7 . . ?
C38 C40A H40E 109.8 . . ?
C38 C40A H40F 110.0 . . ?
H40D C40A H40E 109.1 . . ?
H40D C40A H40F 109.1 . . ?
H40E C40A H40F 109.1 . . ?
C58 C59A H59D 109.7 . . ?
C58 C59A H59E 109.4 . . ?
C58 C59A H59F 109.5 . . ?
H59D C59A H59E 109.4 . . ?
H59D C59A H59F 109.4 . . ?
H59E C59A H59F 109.4 . . ?
C58 C60A H60D 111.3 . . ?
C58 C60A H60E 111.4 . . ?
C58 C60A H60F 111.3 . . ?
H60D C60A H60E 107.6 . . ?
H60D C60A H60F 107.6 . . ?
H60E C60A H60F 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 O4 -2(4) . . . . ?
U1 O3 C1 C2 174(2) . . . . ?
U1 O4 C1 O3 2(4) . . . . ?
U1 O4 C1 C2 -172(4) . . . . ?
U1 O5 C5 O6 -2(3) . . . . ?
U1 O5 C5 C6 -179(3) . . . . ?
U1 O6 C5 O5 2(3) . . . . ?
U1 O6 C5 C6 180(2) . . . . ?
U1 O7 C9 O8 -12(3) . . . . ?
U1 O7 C9 C10 177(3) . . . . ?
U1 O8 C9 O7 12(3) . . . . ?
U1 O8 C9 C10 -176(3) . . . . ?
U1 C1 C2 C3 -90(10) . . . . ?
U1 C1 C2 C4 20(12) . . . . ?
U1 C1 C2 C4A 75(11) . . . . ?
U1 C1 C2 C3A -45(10) . . . . ?
U2 O11 C13 O12 5(4) . . . . ?
U2 O11 C13 C14 -174(3) . . . . ?
U2 O12 C13 O11 -5(4) . . . . ?
U2 O12 C13 C14 174(3) . . . . ?
U2 O13 C17 O14 -9(3) . . . . ?
U2 O13 C17 C18 176(3) . . . . ?
U2 O14 C17 O13 9(3) . . . . ?
U2 O14 C17 C18 -176(2) . . . . ?
U2 O15 C21 O16 -4(2) . . . . ?
U2 O15 C21 C22 170(2) . . . . ?
U2 O16 C21 O15 4(3) . . . . ?
U2 O16 C21 C22 -170(2) . . . . ?
U3 O19 C25 O20 6(3) . . . . ?
U3 O19 C25 C26 -172(3) . . . . ?
U3 O20 C25 O19 -6(3) . . . . ?
U3 O20 C25 C26 172(2) . . . . ?
U3 O21 C29 O22 -5(4) . . . . ?
U3 O21 C29 C30 -155(4) . . . . ?
U3 O22 C29 O21 5(4) . . . . ?
U3 O22 C29 C30 158(3) . . . . ?
U3 O23 C33 O24 2(3) . . . . ?
U3 O23 C33 C34 173(3) . . . . ?
U3 O24 C33 O23 -2(3) . . . . ?
U3 O24 C33 C34 -174(3) . . . . ?
U3 C29 C30 C31 -21(12) . . . . ?
U3 C29 C30 C32 113(10) . . . . ?
U3 C29 C30 C31A -67(12) . . . . ?
U3 C29 C30 C32A 124(10) . . . . ?
U4 O27 C37 O28 19(5) . . . . ?
U4 O27 C37 C38 -179(2) . . . . ?
U4 O28 C37 O27 -19(5) . . . . ?
U4 O28 C37 C38 -178(3) . . . . ?
U4 O29 C41 O30 -2(3) . . . . ?
U4 O29 C41 C42 178(3) . . . . ?
U4 O30 C41 O29 2(3) . . . . ?
U4 O30 C41 C42 -178(3) . . . . ?
U4 O31 C45 O32 6(3) . . . . ?
U4 O31 C45 C46 -177(3) . . . . ?
U4 O32 C45 O31 -6(3) . . . . ?
U4 O32 C45 C46 176(3) . . . . ?
U5 O35 C49 O36 4(3) . . . . ?
U5 O35 C49 C50 -178(3) . . . . ?
U5 O36 C49 O35 -4(3) . . . . ?
U5 O36 C49 C50 178(3) . . . . ?
U5 O37 C53 O38 4(4) . . . . ?
U5 O37 C53 C54 -174(4) . . . . ?
U5 O38 C53 O37 -4(4) . . . . ?
U5 O38 C53 C54 174(4) . . . . ?
U5 O39 C57 O40 0(3) . . . . ?
U5 O39 C57 C58 176(2) . . . . ?
U5 O40 C57 O39 0(3) . . . . ?
U5 O40 C57 C58 -176(3) . . . . ?
Na1 O3 C1 U1 -154(8) . . . . ?
Na1 O3 C1 O4 -156(5) . . . . ?
Na1 O3 C1 C2 19(9) . . . . ?
Na1 O8 C9 U1 162(6) . . . . ?
Na1 O8 C9 O7 173(4) . . . . ?
Na1 O8 C9 C10 -15(8) . . . . ?
Na1 O11 C13 U2 -173(6) . . . . ?
Na1 O11 C13 O12 -168(3) . . . . ?
Na1 O11 C13 C14 13(8) . . . . ?
Na1 O16 C21 U2 161(4) . . . . ?
Na1 O16 C21 O15 165(2) . . . . ?
Na1 O16 C21 C22 -8(5) . . . . ?
Na2 O14 C17 U2 173(5) . . . . ?
Na2 O14 C17 O13 -178(3) . . . . ?
Na2 O14 C17 C18 -2(6) . . . . ?
Na2 O15 C21 U2 -175(4) . . . . ?
Na2 O15 C21 O16 -179(3) . . . . ?
Na2 O15 C21 C22 -5(6) . . . . ?
Na2 O19 C25 U3 164(5) . . . . ?
Na2 O19 C25 O20 170(3) . . . . ?
Na2 O19 C25 C26 -8(6) . . . . ?
Na2 O24 C33 U3 -157(4) . . . . ?
Na2 O24 C33 O23 -159(3) . . . . ?
Na2 O24 C33 C34 29(6) . . . . ?
Na3 O6 C5 O5 170(3) 2_564 . . . ?
Na3 O6 C5 C6 -13(6) 2_564 . . . ?
Na3 O7 C9 U1 -147(4) 2_564 . . . ?
Na3 O7 C9 O8 -158(2) 2_564 . . . ?
Na3 O7 C9 C10 30(6) 2_564 . . . ?
Na3 O20 C25 U3 -168(5) . . . . ?
Na3 O20 C25 O19 -174(3) . . . . ?
Na3 O20 C25 C26 4(6) . . . . ?
Na3 O21 C29 U3 -158(6) . . . . ?
Na3 O21 C29 O22 -163(3) . . . . ?
Na3 O21 C29 C30 46(8) . . . . ?
Na3 O29 C41 U4 -160(3) 2_664 . . . ?
Na3 O29 C41 O30 -161.6(19) 2_664 . . . ?
Na3 O29 C41 C42 18(5) 2_664 . . . ?
Na4 O4 C1 U1 -169(4) 4_466 . . . ?
Na4 O4 C1 O3 -167(2) 4_466 . . . ?
Na4 O4 C1 C2 19(7) 4_466 . . . ?
Na4 O23 C33 U3 -165(4) . . . . ?
Na4 O23 C33 O24 -163(2) . . . . ?
Na4 O23 C33 C34 8(6) . . . . ?
Na4 O27 C37 U4 -173(7) . . . . ?
Na4 O27 C37 O28 -155(5) . . . . ?
Na4 O27 C37 C38 8(8) . . . . ?
Na4 O32 C45 U4 -161(4) . . . . ?
Na4 O32 C45 O31 -167(2) . . . . ?
Na4 O32 C45 C46 16(6) . . . . ?
Na5 O30 C41 U4 -170(4) . . . . ?
Na5 O30 C41 O29 -168(3) . . . . ?
Na5 O30 C41 C42 13(6) . . . . ?
Na5 O31 C45 U4 164(4) . . . . ?
Na5 O31 C45 O32 170(2) . . . . ?
Na5 O31 C45 C46 -12(6) . . . . ?
Na5 O35 C49 U5 -176(5) . . . . ?
Na5 O35 C49 O36 -172(3) . . . . ?
Na5 O35 C49 C50 6(7) . . . . ?
Na5 O40 C57 U5 170(5) . . . . ?
Na5 O40 C57 O39 170(3) . . . . ?
Na5 O40 C57 C58 -6(7) . . . . ?
O3 C1 C2 C3 -115(4) . . . . ?
O3 C1 C2 C4 -4(5) . . . . ?
O3 C1 C2 C4A 50(4) . . . . ?
O3 C1 C2 C3A -70(4) . . . . ?
O4 C1 C2 C3 60(6) . . . . ?
O4 C1 C2 C4 170(5) . . . . ?
O4 C1 C2 C4A -135(5) . . . . ?
O4 C1 C2 C3A 105(5) . . . . ?
O5 C5 C6 C7 85(5) . . . . ?
O5 C5 C6 C8 -146(4) . . . . ?
O6 C5 C6 C7 -92(4) . . . . ?
O6 C5 C6 C8 37(4) . . . . ?
O7 C9 C10 C11 54(4) . . . . ?
O7 C9 C10 C12 -154(5) . . . . ?
O7 C9 C10 C12A 169(4) . . . . ?
O7 C9 C10 C11A 48(6) . . . . ?
O8 C9 C10 C11 -117(4) . . . . ?
O8 C9 C10 C12 34(6) . . . . ?
O8 C9 C10 C12A -2(5) . . . . ?
O8 C9 C10 C11A -123(5) . . . . ?
O11 C13 C14 C15 -69(6) . . . . ?
O11 C13 C14 C16 160(5) . . . . ?
O11 C13 C14 C16A 113(5) . . . . ?
O11 C13 C14 C15A -123(5) . . . . ?
O12 C13 C14 C15 112(6) . . . . ?
O12 C13 C14 C16 -19(6) . . . . ?
O12 C13 C14 C16A -66(5) . . . . ?
O12 C13 C14 C15A 57(6) . . . . ?
O13 C17 C18 C19 24(5) . . . . ?
O13 C17 C18 C20 -98(3) . . . . ?
O14 C17 C18 C19 -152(3) . . . . ?
O14 C17 C18 C20 87(4) . . . . ?
O15 C21 C22 C23 -39(4) . . . . ?
O15 C21 C22 C24 29(5) . . . . ?
O15 C21 C22 C23A -86(4) . . . . ?
O15 C21 C22 C24A 85(4) . . . . ?
O16 C21 C22 C23 134(4) . . . . ?
O16 C21 C22 C24 -158(4) . . . . ?
O16 C21 C22 C23A 87(5) . . . . ?
O16 C21 C22 C24A -102(4) . . . . ?
O19 C25 C26 C27 70(5) . . . . ?
O19 C25 C26 C28 -50(5) . . . . ?
O19 C25 C26 C28A -114(5) . . . . ?
O19 C25 C26 C27A 7(6) . . . . ?
O20 C25 C26 C27 -109(5) . . . . ?
O20 C25 C26 C28 132(5) . . . . ?
O20 C25 C26 C28A 68(5) . . . . ?
O20 C25 C26 C27A -172(6) . . . . ?
O21 C29 C30 C31 65(7) . . . . ?
O21 C29 C30 C32 -161(6) . . . . ?
O21 C29 C30 C31A 19(8) . . . . ?
O21 C29 C30 C32A -151(6) . . . . ?
O22 C29 C30 C31 -84(6) . . . . ?
O22 C29 C30 C32 50(6) . . . . ?
O22 C29 C30 C31A -130(6) . . . . ?
O22 C29 C30 C32A 61(7) . . . . ?
O23 C33 C34 C35 -142(4) . . . . ?
O23 C33 C34 C36 94(5) . . . . ?
O24 C33 C34 C35 28(6) . . . . ?
O24 C33 C34 C36 -95(5) . . . . ?
O27 C37 C38 C39 -95(5) . . . . ?
O27 C37 C38 C40 77(5) . . . . ?
O27 C37 C38 C39A -130(5) . . . . ?
O27 C37 C38 C40A 157(5) . . . . ?
O28 C37 C38 C39 66(6) . . . . ?
O28 C37 C38 C40 -122(5) . . . . ?
O28 C37 C38 C39A 31(6) . . . . ?
O28 C37 C38 C40A -42(6) . . . . ?
O29 C41 C42 C43 -131(4) . . . . ?
O29 C41 C42 C44 115(4) . . . . ?
O30 C41 C42 C43 49(6) . . . . ?
O30 C41 C42 C44 -66(4) . . . . ?
O31 C45 C46 C47 7(5) . . . . ?
O31 C45 C46 C48 -119(4) . . . . ?
O32 C45 C46 C47 -176(3) . . . . ?
O32 C45 C46 C48 59(4) . . . . ?
O35 C49 C50 C51 -84(5) . . . . ?
O35 C49 C50 C52 141(4) . . . . ?
O36 C49 C50 C51 94(5) . . . . ?
O36 C49 C50 C52 -41(5) . . . . ?
O37 C53 C54 C55 98(5) . . . . ?
O37 C53 C54 C56 -135(5) . . . . ?
O38 C53 C54 C55 -80(5) . . . . ?
O38 C53 C54 C56 47(6) . . . . ?
O39 C57 C58 C59 27(6) . . . . ?
O39 C57 C58 C60 -55(4) . . . . ?
O39 C57 C58 C59A 60(4) . . . . ?
O39 C57 C58 C60A -94(4) . . . . ?
O40 C57 C58 C59 -158(6) . . . . ?
O40 C57 C58 C60 121(5) . . . . ?
O40 C57 C58 C59A -124(4) . . . . ?
O40 C57 C58 C60A 81(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 1579817'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_method           
'Olex2: 2016.02.16 svn.r3265 GCC:4.1.0 on Linux64, Python: 2.7.2, wxWidgets: 3.0.2 for OlexSys'
_chemical_name_common            
"cesium tris(iso-butyrato-O,O')-dioxo-uranium(vi)"
_chemical_name_systematic        
"cesium tris(2-methylpropanoato-O,O')-dioxo-uranium(vi)"
_chemical_formula_moiety         'C12 H21 Cs O8 U'
_chemical_formula_sum            'C12 H21 Cs O8 U'
_chemical_formula_weight         663.83
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 z,x,y
6 1/2-z,-x,1/2+y
7 1/2+z,1/2-x,-y
8 -z,1/2+x,1/2-y
9 y,z,x
10 1/2+y,1/2-z,-x
11 -y,1/2+z,1/2-x
12 1/2-y,-z,1/2+x

_cell_length_a                   12.39075(4)
_cell_length_b                   12.39075(4)
_cell_length_c                   12.39075(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1902.360(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      48.5
_cell_measurement_reflns_used    42
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.318
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           ?
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_ambient_temperature      295
_diffrn_detector                 '1D linear'
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type  'Bruker D8 Advance Vario'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_computing_cell_refinement       'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_data_collection       'Bruker XRD Commander 2.6 (Bruker, 2007)'
_computing_data_reduction        'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_molecular_graphics    'OLEX2 1.2 (Dolomanov et al., 2009, 2)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_structure_solution    'FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   3.482
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     66
_refine_ls_number_restraints     27
_refine_ls_R_I_factor            0.0112
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Yi
_refine_ls_weighting_scheme      calc
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: U1(0.333) O1(0.333) O2(0.333) C3(0.5) C3B(0.5) C4(0.5) C4B(0.5)
 Cs2(0.333) H3BA(0.5) H3BB(0.5) H2A(0.5) H2B(0.5) H3BC(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) H4BA(0.5) H4A(0.5) H4B(0.5) H4C(0.5) H4BB(0.5) H4BC(0.5)
 Fixed Uiso: U1(0.05) O1(0.05) O2(0.05) O3(0.05) O4(0.05) C1(0.05) C2(0.05)
 C3(0.05) C3B(0.05) C4(0.05) C4B(0.05) Cs2(0.05) H3BA(0.05) H3BB(0.05)
 H2A(0.06) H2B(0.06) H3BC(0.05) H3A(0.05) H3B(0.05) H3C(0.05) H4BA(0.05)
 H4A(0.05) H4B(0.05) H4C(0.05) H4BB(0.05) H4BC(0.05)
 Fixed X: U1(0.54912) O1(0.4673) O2(0.6308) O3(0.7105) O4(0.6634) C1(0.7253)
 C2(0.804) C3(0.901) C3B(0.898) C4(0.762) C4B(0.841) Cs2(0.82913) H3BA(0.878)
 H3BB(0.957) H2A(0.83226) H2B(0.76518) H3BC(0.92) H3A(0.923) H3B(0.959)
 H3C(0.88) H4BA(0.78) H4A(0.729) H4B(0.82) H4C(0.708) H4BB(0.872) H4BC(0.894)
 Fixed Y: U1(0.95088) O1(1.0327) O2(0.8692) O3(1.0109) O4(1.1072) C1(1.0863)
 C2(1.18) C3(1.143) C3B(1.18) C4(1.29) C4B(1.161) Cs2(0.82913) H3BA(1.215)
 H3BB(1.219) H2A(1.19119) H2B(1.24877) H3BC(1.108) H3A(1.073) H3B(1.193)
 H3C(1.142) H4BA(1.166) H4A(1.289) H4B(1.34) H4C(1.311) H4BB(1.09) H4BC(1.214)
 Fixed Z: U1(0.04912) O1(-0.0327) O2(0.1308) O3(-0.0536) O4(0.0876) C1(0.009)
 C2(-0.006) C3(-0.067) C3B(0.073) C4(-0.036) C4B(-0.118) Cs2(-0.17087)
 H3BA(0.139) H3BB(0.04) H2A(0.06702) H2B(-0.00172) H3BC(0.088) H3A(-0.044) H3B(-
 0.059) H3C(-0.144) H4BA(-0.165) H4A(-0.106) H4B(-0.035) H4C(0.016) H4BB(-
 0.123) H4BC(-0.139)
;
#===============================================================================
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U Uiso 0.54912 0.95088 0.04912 0.999 0.0500 . . . .
O1 O Uiso 0.46730 1.03270 -0.03270 0.999 0.0500 . . . .
O2 O Uiso 0.63080 0.86920 0.13080 0.999 0.0500 . . . .
O3 O Uiso 0.71050 1.01090 -0.05360 1.000 0.0500 . . . .
O4 O Uiso 0.66340 1.10720 0.08760 1.000 0.0500 . . . .
C1 C Uiso 0.72530 1.08630 0.00900 1.000 0.0500 . . . .
C2 C Uiso 0.80400 1.18000 -0.00600 1.000 0.0500 . . . .
C3 C Uiso 0.90100 1.14300 -0.06700 0.500 0.0500 . . . 1
C3B C Uiso 0.89800 1.18000 0.07300 0.500 0.0500 . . . 2
C4 C Uiso 0.76200 1.29000 -0.03600 0.500 0.0500 . . . 1
C4B C Uiso 0.84100 1.16100 -0.11800 0.500 0.0500 . . . 2
Cs2 Cs Uiso 0.82913 0.82913 -0.17087 0.999 0.0500 . . . .
H3BA H Uiso 0.87800 1.21500 0.13900 0.500 0.0500 . . . 2
H3BB H Uiso 0.95700 1.21900 0.04000 0.500 0.0500 . . . 2
H2A H Uiso 0.83226 1.19119 0.06702 0.500 0.0600 . . . 1
H2B H Uiso 0.76518 1.24877 -0.00172 0.500 0.0600 . . . 2
H3BC H Uiso 0.92000 1.10800 0.08800 0.500 0.0500 . . . 2
H3A H Uiso 0.92300 1.07300 -0.04400 0.500 0.0500 . . . 1
H3B H Uiso 0.95900 1.19300 -0.05900 0.500 0.0500 . . . 1
H3C H Uiso 0.88000 1.14200 -0.14400 0.500 0.0500 . . . 1
H4BA H Uiso 0.78000 1.16600 -0.16500 0.500 0.0500 . . . 2
H4A H Uiso 0.72900 1.28900 -0.10600 0.500 0.0500 . . . 1
H4B H Uiso 0.82000 1.34000 -0.03500 0.500 0.0500 . . . 1
H4C H Uiso 0.70800 1.31100 0.01600 0.500 0.0500 . . . 1
H4BB H Uiso 0.87200 1.09000 -0.12300 0.500 0.0500 . . . 2
H4BC H Uiso 0.89400 1.21400 -0.13900 0.500 0.0500 . . . 2

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.7560(1) . . yes
U1 O2 1.7530(1) . . yes
U1 O3 2.4843 . . yes
U1 O3 2.4843 . 7_566 yes
U1 O3 2.4843 . 12_664 yes
U1 O4 2.4462 . 7_566 yes
U1 O4 2.4462 . . yes
U1 O4 2.4462 . 12_664 yes
O3 C1 1.2281 . . yes
O4 C1 1.2664 . . yes
C1 C2 1.5276 . . no
C2 C3 1.4920 . . no
C2 C3B 1.5214 . . no
C2 C4 1.5056 . . no
C2 C4B 1.4804 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C3 H3A 0.9500 . . no
C3 H3B 0.9500 . . no
C3 H3C 0.9900 . . no
C3B H3BA 0.9600 . . no
C3B H3BB 0.9700 . . no
C3B H3BC 0.9500 . . no
C4 H4A 0.9600 . . no
C4 H4B 0.9500 . . no
C4 H4C 0.9600 . . no
C4B H4BA 0.9600 . . no
C4B H4BB 0.9600 . . no
C4B H4BC 0.9600 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 180.00 . . . yes
O1 U1 O3 89.78 . . 12_664 yes
O1 U1 O3 89.78 . . . yes
O1 U1 O3 89.78 . . 7_566 yes
O1 U1 O4 89.40 . . 12_664 yes
O1 U1 O4 89.40 . . . yes
O1 U1 O4 89.40 . . 7_566 yes
O2 U1 O3 90.22 . . . yes
O2 U1 O3 90.22 . . 7_566 yes
O2 U1 O3 90.22 . . 12_664 yes
O2 U1 O4 90.60 . . 7_566 yes
O2 U1 O4 90.60 . . . yes
O2 U1 O4 90.60 . . 12_664 yes
O3 U1 O3 120.00 7_566 . 12_664 yes
O3 U1 O3 120.00 . . 7_566 yes
O3 U1 O3 120.00 . . 12_664 yes
O3 U1 O4 52.91 12_664 . 12_664 yes
O3 U1 O4 52.91 7_566 . 7_566 yes
O3 U1 O4 67.09 7_566 . 12_664 yes
O3 U1 O4 172.86 . . 12_664 yes
O3 U1 O4 172.86 12_664 . 7_566 yes
O3 U1 O4 172.86 7_566 . . yes
O3 U1 O4 67.09 . . 7_566 yes
O3 U1 O4 67.09 12_664 . . yes
O3 U1 O4 52.91 . . . yes
O4 U1 O4 119.99 7_566 . 12_664 yes
O4 U1 O4 119.99 . . 12_664 yes
O4 U1 O4 119.99 . . 7_566 yes
U1 O3 C1 91.39 . . . yes
U1 O4 C1 92.22 . . . yes
O3 C1 O4 123.43 . . . yes
O3 C1 C2 126.63 . . . yes
O4 C1 C2 108.95 . . . yes
C1 C2 C3 110.02 . . . no
C1 C2 C3B 114.23 . . . no
C1 C2 C4 119.83 . . . no
C1 C2 C4B 101.00 . . . no
C1 C2 H2A 103.00 . . . no
C1 C2 H2B 110.00 . . . no
C3 C2 C3B 73.10 . . . no
C3 C2 C4 115.57 . . . no
C3 C2 C4B 39.35 . . . no
C3 C2 H2A 103.00 . . . no
C3 C2 H2B 134.00 . . . no
C3B C2 C4 115.05 . . . no
C3B C2 C4B 111.47 . . . no
C3B C2 H2A 30.00 . . . no
C3B C2 H2B 110.00 . . . no
C4 C2 C4B 91.12 . . . no
C4 C2 H2A 103.00 . . . no
C4 C2 H2B 19.00 . . . no
C4B C2 H2A 141.00 . . . no
C4B C2 H2B 110.00 . . . no
H2A C2 H2B 90.00 . . . no
C2 C3 H3A 111.00 . . . no
C2 C3 H3B 111.00 . . . no
C2 C3 H3C 106.00 . . . no
H3A C3 H3B 110.00 . . . no
H3A C3 H3C 111.00 . . . no
H3B C3 H3C 108.00 . . . no
C2 C3B H3BA 111.00 . . . no
C2 C3B H3BB 108.00 . . . no
C2 C3B H3BC 110.00 . . . no
H3BA C3B H3BB 109.00 . . . no
H3BA C3B H3BC 109.00 . . . no
H3BB C3B H3BC 110.00 . . . no
C2 C4 H4A 111.00 . . . no
C2 C4 H4B 109.00 . . . no
C2 C4 H4C 109.00 . . . no
H4A C4 H4B 110.00 . . . no
H4A C4 H4C 108.00 . . . no
H4B C4 H4C 110.00 . . . no
C2 C4B H4BA 108.00 . . . no
C2 C4B H4BB 109.00 . . . no
C2 C4B H4BC 111.00 . . . no
H4BA C4B H4BB 110.00 . . . no
H4BA C4B H4BC 109.00 . . . no
H4BB C4B H4BC 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 O4 -2.31 . . . . no
U1 O3 C1 C2 -169.65 . . . . no
U1 O4 C1 O3 2.35 . . . . no
U1 O4 C1 C2 171.63 . . . . no
O1 U1 O3 C1 90.67 . . . . no
O1 U1 O4 C1 -91.38 . . . . no
O2 U1 O3 C1 -89.33 . . . . no
O2 U1 O4 C1 88.62 . . . . no
O3 U1 O3 C1 1.06 12_664 . . . no
O3 U1 O3 C1 -179.72 7_566 . . . no
O3 U1 O4 C1 178.61 12_664 . . . no
O3 U1 O4 C1 -1.21 . . . . no
O3 C1 C2 C3 -32.24 . . . . no
O3 C1 C2 C3B -112.14 . . . . no
O3 C1 C2 C4 105.35 . . . . no
O3 C1 C2 C4B 7.63 . . . . no
O4 U1 O3 C1 -179.88 7_566 . . . no
O4 U1 O3 C1 1.25 . . . . no
O4 U1 O4 C1 -2.42 7_566 . . . no
O4 U1 O4 C1 179.65 12_664 . . . no
O4 C1 C2 C3 158.91 . . . . no
O4 C1 C2 C3B 79.01 . . . . no
O4 C1 C2 C4 -63.50 . . . . no
O4 C1 C2 C4B -161.22 . . . . no

_pd_block_diffractogram_id       final
_pd_char_colour                  yellow # use ICDD colour descriptions
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.0105
_pd_meas_2theta_range_max        96.9656
_pd_meas_2theta_range_min        5.800000
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_number_of_points        8701
_pd_meas_scan_method             cont # options are 'step', 'cont',
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?
_pd_proc_2theta_range_inc        0.0105
_pd_proc_2theta_range_max        96.9656
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.
_pd_proc_2theta_range_min        5.600000
_pd_proc_ls_background_function  
;
19th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0215
_pd_proc_ls_prof_wR_expected     0.0192
_pd_proc_ls_prof_wR_factor       0.0296
# The next three items are given as text
_pd_proc_ls_profile_function     pseudo-Voigt
#===============================================================================
# 8. REFINEMENT DATA
_pd_proc_ls_special_details      ?
_pd_proc_wavelength              1.54060
_pd_spec_mount_mode              transmission # options are 'reflection'
_pd_spec_mounting                
;
deposited on sticky tape 
;
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder',
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1579818'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2017-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H27 O8 U1, H4 N1'
_chemical_formula_sum            'C15 H31 N O8 U'
_chemical_formula_weight         591.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.6458(12)
_cell_length_b                   12.6458(12)
_cell_length_c                   12.6458(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2022.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.064
_exptl_absorpt_correction_T_max  0.2974
_exptl_absorpt_correction_T_min  0.0618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1667 before and 0.0950 after correction. The Ratio of minimum to maximum transmission is 0.2078. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19814
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.865
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                1539
_reflns_number_total             1934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.915
_refine_diff_density_min         -2.791
_refine_diff_density_rms         0.282
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+93.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1657
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.76(6)
 0.24(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uiso(C3A) = Uiso(C3B)
Uiso(C2A) = Uiso(C2B)
Uiso(C5B) = Uiso(C5A)
Uiso(C4A) = Uiso(C4B)
4. Others
 Fixed Sof: C2B(0.5) H2BA(0.5) H2BB(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4BA(0.5)
 H4BB(0.5) H4BC(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) H5BC(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) H5AC(0.5)
5.a Riding coordinates:
 N1(H1A,H1B)
5.b Ternary CH refined with riding coordinates:
 C3B(H3B), C3A(H3A)
5.c Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C2A(H2AA,H2AB)
5.d Idealised Me refined as rotating group:
 C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.39569(6) 0.89569(6) 0.60431(6) 0.0237(3) Uani 1 3 d S T P . .
O1 O 0.3156(11) 0.8156(11) 0.6844(11) 0.031(4) Uani 1 3 d S TU P . .
O2 O 0.4761(12) 0.9761(12) 0.5239(12) 0.032(4) Uani 1 3 d S TU P . .
O3 O 0.3577(14) 0.7853(14) 0.4497(13) 0.041(4) Uani 1 1 d . . . . .
O4 O 0.4907(13) 0.7387(13) 0.5435(13) 0.036(4) Uani 1 1 d . . . . .
C1 C 0.436(2) 0.726(2) 0.465(2) 0.044(6) Uani 1 1 d . . . . .
C2B C 0.482(4) 0.642(3) 0.400(4) 0.033(7) Uiso 0.5 1 d . . . A 1
H2BA H 0.4399 0.5760 0.4094 0.039 Uiso 0.5 1 calc R . . A 1
H2BB H 0.5549 0.6273 0.4232 0.039 Uiso 0.5 1 calc R . . A 1
C3B C 0.482(4) 0.671(4) 0.285(4) 0.036(7) Uiso 0.5 1 d . . . A 1
H3B H 0.4098 0.6932 0.2610 0.043 Uiso 0.5 1 calc R . . A 1
C4B C 0.558(5) 0.761(5) 0.276(5) 0.044(9) Uiso 0.5 1 d . . . A 1
H4BA H 0.5278 0.8243 0.3095 0.066 Uiso 0.5 1 calc GR . . A 1
H4BB H 0.5720 0.7764 0.2011 0.066 Uiso 0.5 1 calc GR . . A 1
H4BC H 0.6245 0.7427 0.3112 0.066 Uiso 0.5 1 calc GR . . A 1
C5B C 0.521(5) 0.577(6) 0.221(6) 0.053(11) Uiso 0.5 1 d . . . A 1
H5BA H 0.5932 0.5591 0.2430 0.079 Uiso 0.5 1 calc GR . . A 1
H5BB H 0.5201 0.5941 0.1458 0.079 Uiso 0.5 1 calc GR . . A 1
H5BC H 0.4745 0.5161 0.2344 0.079 Uiso 0.5 1 calc GR . . A 1
C2A C 0.447(4) 0.642(4) 0.374(4) 0.033(7) Uiso 0.5 1 d . . . A 2
H2AA H 0.4450 0.5701 0.4033 0.039 Uiso 0.5 1 calc R . . A 2
H2AB H 0.3873 0.6501 0.3235 0.039 Uiso 0.5 1 calc R . . A 2
C3A C 0.545(4) 0.659(4) 0.320(4) 0.036(7) Uiso 0.5 1 d . . . A 2
H3A H 0.6061 0.6604 0.3701 0.043 Uiso 0.5 1 calc R . . A 2
C4A C 0.528(5) 0.774(5) 0.265(5) 0.044(9) Uiso 0.5 1 d . . . A 2
H4AA H 0.5127 0.7647 0.1896 0.066 Uiso 0.5 1 calc GR . . A 2
H4AB H 0.5929 0.8162 0.2729 0.066 Uiso 0.5 1 calc GR . . A 2
H4AC H 0.4693 0.8105 0.2994 0.066 Uiso 0.5 1 calc GR . . A 2
C5A C 0.560(5) 0.573(6) 0.234(5) 0.053(11) Uiso 0.5 1 d . . . A 2
H5AA H 0.5423 0.5039 0.2645 0.079 Uiso 0.5 1 calc GR . . A 2
H5AB H 0.6340 0.5726 0.2108 0.079 Uiso 0.5 1 calc GR . . A 2
H5AC H 0.5138 0.5880 0.1742 0.079 Uiso 0.5 1 calc GR . . A 2
N1 N 0.1714(16) 0.8286(16) 0.3286(16) 0.041(8) Uani 1 3 d S T P . .
H1A H 0.1897 0.8646 0.2637 0.049 Uiso 1 1 d R . . . .
H1B H 0.1338 0.8662 0.3662 0.049 Uiso 1 3 d RS T P . .


_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 O1 1.75(2) . ?
U1 O2 1.76(3) . ?
U1 O3 2.449(14) 9_466 ?
U1 O3 2.449(14) 8_656 ?
U1 O3 2.449(14) . ?
U1 O4 2.445(15) 8_656 ?
U1 O4 2.445(15) 9_466 ?
U1 O4 2.445(15) . ?
U1 C1 2.82(3) 9_466 ?
U1 C1 2.82(3) 8_656 ?
U1 C1 2.82(3) . ?
O3 C1 1.26(3) . ?
O4 C1 1.22(3) . ?
C1 C2B 1.47(5) . ?
C1 C2A 1.58(5) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.50(7) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.50(8) . ?
C3B C5B 1.52(8) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.44(6) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.62(8) . ?
C3A C5A 1.54(8) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
N1 H1A 0.9668 . ?
N1 H1B 0.8244 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 180.0(5) . . ?
O1 U1 O3 91.1(5) . . ?
O1 U1 O3 91.1(5) . 9_466 ?
O1 U1 O3 91.1(4) . 8_656 ?
O1 U1 O4 89.8(4) . 8_656 ?
O1 U1 O4 89.8(4) . 9_466 ?
O1 U1 O4 89.8(4) . . ?
O1 U1 C1 91.4(6) . 9_466 ?
O1 U1 C1 91.4(6) . . ?
O1 U1 C1 91.4(6) . 8_656 ?
O2 U1 O3 88.9(4) . 9_466 ?
O2 U1 O3 88.9(5) . 8_656 ?
O2 U1 O3 88.9(4) . . ?
O2 U1 O4 90.2(4) . 8_656 ?
O2 U1 O4 90.2(4) . . ?
O2 U1 O4 90.2(4) . 9_466 ?
O2 U1 C1 88.6(6) . . ?
O2 U1 C1 88.6(6) . 9_466 ?
O2 U1 C1 88.6(6) . 8_656 ?
O3 U1 O3 119.97(3) 9_466 . ?
O3 U1 O3 119.97(3) 8_656 9_466 ?
O3 U1 O3 119.97(3) 8_656 . ?
O3 U1 C1 26.4(7) . . ?
O3 U1 C1 26.4(7) 9_466 9_466 ?
O3 U1 C1 146.3(7) . 8_656 ?
O3 U1 C1 146.3(7) 8_656 9_466 ?
O3 U1 C1 93.5(7) . 9_466 ?
O3 U1 C1 26.4(7) 8_656 8_656 ?
O3 U1 C1 93.5(7) 8_656 . ?
O3 U1 C1 93.5(7) 9_466 8_656 ?
O3 U1 C1 146.3(7) 9_466 . ?
O4 U1 O3 51.9(6) 9_466 9_466 ?
O4 U1 O3 68.1(6) 8_656 9_466 ?
O4 U1 O3 171.8(6) 9_466 8_656 ?
O4 U1 O3 68.1(6) . 8_656 ?
O4 U1 O3 51.9(6) 8_656 8_656 ?
O4 U1 O3 171.8(6) . 9_466 ?
O4 U1 O3 51.9(6) . . ?
O4 U1 O3 171.8(6) 8_656 . ?
O4 U1 O3 68.1(6) 9_466 . ?
O4 U1 O4 119.999(5) 8_656 9_466 ?
O4 U1 O4 120.000(5) 8_656 . ?
O4 U1 O4 119.997(6) 9_466 . ?
O4 U1 C1 145.4(7) . 9_466 ?
O4 U1 C1 25.5(7) 9_466 9_466 ?
O4 U1 C1 145.4(7) 8_656 . ?
O4 U1 C1 94.6(7) 8_656 9_466 ?
O4 U1 C1 94.6(7) . 8_656 ?
O4 U1 C1 25.5(7) . . ?
O4 U1 C1 25.5(7) 8_656 8_656 ?
O4 U1 C1 145.4(7) 9_466 8_656 ?
O4 U1 C1 94.6(7) 9_466 . ?
C1 U1 C1 119.94(5) 8_656 9_466 ?
C1 U1 C1 119.94(5) 9_466 . ?
C1 U1 C1 119.94(5) 8_656 . ?
C1 O3 U1 93.4(15) . . ?
C1 O4 U1 94.7(15) . . ?
O3 C1 U1 60.1(12) . . ?
O3 C1 C2B 131(3) . . ?
O3 C1 C2A 111(3) . . ?
O4 C1 U1 59.8(13) . . ?
O4 C1 O3 120(2) . . ?
O4 C1 C2B 109(3) . . ?
O4 C1 C2A 129(3) . . ?
C2B C1 U1 167(3) . . ?
C2A C1 U1 170(2) . . ?
C1 C2B H2BA 109.3 . . ?
C1 C2B H2BB 109.3 . . ?
C1 C2B C3B 111(4) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
C2B C3B H3B 110.8 . . ?
C2B C3B C5B 108(4) . . ?
C4B C3B C2B 105(4) . . ?
C4B C3B H3B 110.8 . . ?
C4B C3B C5B 111(5) . . ?
C5B C3B H3B 110.8 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C1 C2A H2AA 109.9 . . ?
C1 C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C3A C2A C1 109(4) . . ?
C3A C2A H2AA 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
C2A C3A H3A 111.2 . . ?
C2A C3A C4A 103(4) . . ?
C2A C3A C5A 109(4) . . ?
C4A C3A H3A 111.2 . . ?
C5A C3A H3A 111.2 . . ?
C5A C3A C4A 111(5) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
H1A N1 H1B 110.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 O4 4(3) . . . . ?
U1 O3 C1 C2B -172(3) . . . . ?
U1 O3 C1 C2A -176(2) . . . . ?
U1 O4 C1 O3 -4(3) . . . . ?
U1 O4 C1 C2B 173(2) . . . . ?
U1 O4 C1 C2A 176(3) . . . . ?
U1 C1 C2B C3B -106(11) . . . . ?
O3 C1 C2B C3B 40(6) . . . . ?
O3 C1 C2A C3A 117(4) . . . . ?
O4 C1 C2B C3B -136(4) . . . . ?
O4 C1 C2A C3A -63(5) . . . . ?
C1 C2B C3B C4B 67(5) . . . . ?
C1 C2B C3B C5B -175(4) . . . . ?
C1 C2A C3A C4A -66(5) . . . . ?
C1 C2A C3A C5A 176(4) . . . . ?
C2B C1 C2A C3A -54(7) . . . . ?
C2A C1 C2B C3B 51(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.76(6)
2 0.24(6)

