# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mm428_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1862463'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        'UO2 2 tBu'
_chemical_formula_moiety         'C102 H100 N6 O12 U2, 8(C2 D6 O S)'
_chemical_formula_sum            'C118 H100 D48 N6 O20 S8 U2'
_chemical_formula_weight         2751.25
_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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1675(13)
_cell_length_b                   15.6425(13)
_cell_length_c                   15.7252(14)
_cell_angle_alpha                74.352(3)
_cell_angle_beta                 89.153(3)
_cell_angle_gamma                79.490(3)
_cell_volume                     3297.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.366
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0740 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.8549. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1370
_exptl_crystal_preparation       
'Refluxing a mixture of UO2 salt and the monomer'
_exptl_crystal_recrystallization_method 'Slow evaporation for DMSO-d6'
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_min         1.463
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9722
_reflns_number_total             12100
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12100
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+5.1048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          
'The uranyl atoms was modelled over two locations. A large amount of residual electron density was due to a heavily disordered solvent molecule, so PLATON/SQUEEZE was used. Thermal similarity restraints applied to the uranyl atoms.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 U2-O8 = U2-O7
 1.7 with sigma of 0.02
 O9-O9_$1
 2.6 with sigma of 0.02
 U2_$1-N3_$1
 2.8 with sigma of 0.02
 U2-O9_$1 \\sim U2_$1-O9_$1
 with sigma of 0.01
 S5-C1A \\sim S5-C1B
 with sigma of 0.02
 C1A-O14 \\sim C1B-O14
 with sigma of 0.04
 S3-O12 \\sim S5-O14
 with sigma of 0.02
 S5-C1A \\sim S5-C1B \\sim S3-C56 \\sim S3-C57
 with sigma of 0.02
3. Restrained planarity
 U2, U2_$1, O1, O1_$1, O2_$1, O2, O9_$1, O9
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O14 \\sim S5 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O6) = Uanis(U1) = Uanis(O5) = Uanis(O4)
Uanis(O8) = Uanis(U2) = Uanis(O7) = Uanis(O9)
Uanis(C13) = Uanis(C12) = Uanis(C17) = Uanis(C11)
Uanis(C59) = Uanis(C58)
5. Rigid body (RIGU) restrains
 O14, S5, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(U2)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(H1)=1-FVAR(1)
 Sof(U1)=Sof(H3)=Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
 Sof(O14)=Sof(S5)=Sof(C1A)=Sof(D1AA)=Sof(D1AB)=Sof(D1AC)=Sof(C1B)=Sof(D1BA)=
 Sof(D1BB)=Sof(D1BC)=1-FVAR(2)
 Sof(S3)=Sof(O12)=Sof(C56)=Sof(D56A)=Sof(D56B)=Sof(D56C)=Sof(C57)=Sof(D57A)=
 Sof(D57B)=Sof(D57C)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C3(H3A), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C38(H38), C40(H40), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
7.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C52(D52A,D52B,D52C), C53(D53A,D53B,D53C), C54(D54A,
 D54B,D54C), C55(D55A,D55B,D55C), C56(D56A,D56B,D56C), C57(D57A,D57B,D57C),
 C58(D58A,D58B,D58C), C59(D59A,D59B,D59C), C1A(D1AA,D1AB,D1AC), C1B(D1BA,D1BB,
 D1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.56874(2) 0.37783(2) 0.50730(2) 0.01434(9) Uani 0.8598(10) 1 d . . P A 1
U2 U 0.60710(12) 0.43853(10) 0.58451(11) 0.0254(7) Uani 0.1402(10) 1 d D . P A
2
O1 O 0.7027(3) 0.3233(3) 0.5924(3) 0.0335(11) Uani 1 1 d . . . . .
O2 O 0.6735(4) 0.4902(3) 0.7051(3) 0.0343(12) Uani 1 1 d . . . . .
O3 O 0.5114(3) 0.6909(3) 0.5864(3) 0.0259(10) Uani 1 1 d . . . . .
O7 O 0.6867(17) 0.4931(17) 0.5187(17) 0.0254(7) Uani 0.1402(10) 1 d D . P A 2
O8 O 0.5357(18) 0.3727(17) 0.6522(17) 0.0254(7) Uani 0.1402(10) 1 d D . P A 2
O9 O 0.5198(6) 0.4374(7) 0.4587(6) 0.0254(7) Uani 0.1402(10) 1 d D . P A 2
N1 N 0.3501(4) 0.7869(4) 0.4967(3) 0.0268(13) Uani 1 1 d . . . . .
H1 H 0.362315 0.731713 0.490536 0.032 Uiso 0.1402(10) 1 calc R . P A 2
N2 N 0.6299(4) 0.6572(3) 0.7199(3) 0.0234(12) Uani 1 1 d . . . . .
H2 H 0.604875 0.644881 0.674660 0.028 Uiso 1 1 calc R . . . .
N3 N 0.7917(4) 0.3461(3) 0.7260(4) 0.0303(13) Uani 1 1 d D . . . .
H3 H 0.740625 0.386589 0.702889 0.036 Uiso 0.8598(10) 1 calc R . P A 1
C1 C 0.7404(5) 0.2482(4) 0.6517(5) 0.0291(16) Uani 1 1 d . . . . .
C2 C 0.7320(4) 0.1602(4) 0.6466(4) 0.0266(15) Uani 1 1 d . . . . .
C3 C 0.7715(5) 0.0860(4) 0.7164(4) 0.0246(14) Uani 1 1 d . . . . .
H3A H 0.764956 0.027336 0.713941 0.030 Uiso 1 1 calc R . . . .
C4 C 0.8197(5) 0.0943(4) 0.7888(4) 0.0220(14) Uani 1 1 d . . . . .
C5 C 0.8262(5) 0.1815(4) 0.7921(5) 0.0305(16) Uani 1 1 d . . . . .
H5 H 0.855744 0.189824 0.842367 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7907(5) 0.2548(4) 0.7239(5) 0.0291(15) Uani 1 1 d . . . . .
C7 C 0.8678(5) 0.0145(4) 0.8637(4) 0.0274(15) Uani 1 1 d . . . . .
C8 C 0.8144(6) 0.0144(5) 0.9487(5) 0.0356(17) Uani 1 1 d . . . . .
H8A H 0.815193 0.071190 0.963555 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.846004 -0.036413 0.996828 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.747840 0.008277 0.940239 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.9722(5) 0.0247(5) 0.8781(5) 0.0381(18) Uani 1 1 d . . . . .
H9A H 1.005574 0.030654 0.822379 0.057 Uiso 1 1 calc GR . . . .
H9B H 1.005391 -0.028806 0.922652 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.972106 0.078590 0.898578 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.8720(6) -0.0744(4) 0.8413(5) 0.0369(18) Uani 1 1 d . . . . .
H10A H 0.806709 -0.085979 0.837379 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.909562 -0.123401 0.887499 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.902445 -0.071465 0.784446 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.8612(5) 0.3760(4) 0.7588(5) 0.0316(8) Uani 1 1 d . . . . .
C12 C 0.9573(5) 0.3209(4) 0.7850(5) 0.0316(8) Uani 1 1 d . . . . .
C13 C 1.0151(5) 0.2959(4) 0.7179(5) 0.0316(8) Uani 1 1 d . . . . .
H13 H 0.991148 0.314061 0.658369 0.038 Uiso 1 1 calc R . . . .
C14 C 1.1054(6) 0.2453(5) 0.7394(6) 0.0418(19) Uani 1 1 d . . . . .
H14 H 1.143713 0.228314 0.694478 0.050 Uiso 1 1 calc R . . . .
C15 C 1.1413(6) 0.2188(5) 0.8250(5) 0.0394(18) Uani 1 1 d . . . . .
H15 H 1.203642 0.182923 0.839421 0.047 Uiso 1 1 calc R . . . .
C16 C 1.0861(5) 0.2447(5) 0.8900(5) 0.0370(18) Uani 1 1 d . . . . .
H16 H 1.111681 0.227868 0.948912 0.044 Uiso 1 1 calc R . . . .
C17 C 0.9946(5) 0.2947(4) 0.8708(5) 0.0316(8) Uani 1 1 d . . . . .
H17 H 0.957125 0.311093 0.916515 0.038 Uiso 1 1 calc R . . . .
C18 C 0.8385(5) 0.4689(4) 0.7620(4) 0.0286(15) Uani 1 1 d . . . . .
C19 C 0.9073(5) 0.5089(4) 0.7911(5) 0.0301(16) Uani 1 1 d . . . . .
H19 H 0.970152 0.474560 0.806713 0.036 Uiso 1 1 calc R . . . .
C20 C 0.8880(5) 0.5957(4) 0.7981(4) 0.0251(14) Uani 1 1 d . . . . .
C21 C 0.7936(5) 0.6450(4) 0.7754(4) 0.0222(14) Uani 1 1 d . . . . .
H21 H 0.778427 0.705123 0.780343 0.027 Uiso 1 1 calc R . . . .
C22 C 0.7242(5) 0.6090(4) 0.7469(4) 0.0240(14) Uani 1 1 d . . . . .
C23 C 0.7427(5) 0.5201(4) 0.7358(4) 0.0260(15) Uani 1 1 d . . . . .
C24 C 0.9642(5) 0.6403(4) 0.8289(5) 0.0330(17) Uani 1 1 d . . . . .
C25 C 0.9352(6) 0.6616(5) 0.9171(5) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.873317 0.703353 0.908598 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.984276 0.689540 0.936916 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.929666 0.605582 0.961854 0.066 Uiso 1 1 calc GR . . . .
C26 C 1.0643(5) 0.5811(5) 0.8422(7) 0.054(2) Uani 1 1 d . . . . .
H26A H 1.063663 0.526097 0.890002 0.081 Uiso 1 1 calc GR . . . .
H26B H 1.110662 0.614495 0.857533 0.081 Uiso 1 1 calc GR . . . .
H26C H 1.082677 0.564888 0.787433 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.9690(6) 0.7293(5) 0.7578(5) 0.0397(18) Uani 1 1 d . . . . .
H27A H 0.972718 0.718102 0.699337 0.060 Uiso 1 1 calc GR . . . .
H27B H 1.026051 0.752182 0.769493 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.911291 0.774103 0.759409 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.5733(5) 0.7176(4) 0.7516(4) 0.0217(14) Uani 1 1 d . . . . .
C29 C 0.6041(5) 0.7357(5) 0.8342(4) 0.0273(15) Uani 1 1 d . . . . .
C30 C 0.6163(5) 0.6646(6) 0.9109(5) 0.0405(19) Uani 1 1 d . . . . .
H30 H 0.605007 0.606747 0.910097 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6454(6) 0.6800(8) 0.9892(6) 0.056(2) Uani 1 1 d . . . . .
H31 H 0.657504 0.631370 1.041402 0.067 Uiso 1 1 calc R . . . .
C32 C 0.6562(7) 0.7624(9) 0.9912(6) 0.066(3) Uani 1 1 d . . . . .
H32 H 0.674029 0.771719 1.045514 0.080 Uiso 1 1 calc R . . . .
C33 C 0.6426(7) 0.8327(8) 0.9179(7) 0.065(3) Uani 1 1 d . . . . .
H33 H 0.651126 0.890547 0.921477 0.078 Uiso 1 1 calc R . . . .
C34 C 0.6156(5) 0.8214(5) 0.8352(6) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.605915 0.870398 0.783137 0.051 Uiso 1 1 calc R . . . .
C35 C 0.4841(4) 0.7615(4) 0.7060(4) 0.0217(13) Uani 1 1 d . . . . .
C36 C 0.4592(5) 0.7478(4) 0.6224(4) 0.0242(14) Uani 1 1 d . . . . .
C37 C 0.3726(5) 0.8017(4) 0.5790(4) 0.0252(14) Uani 1 1 d . . . . .
C38 C 0.3113(5) 0.8548(4) 0.6196(4) 0.0280(15) Uani 1 1 d . . . . .
H38 H 0.252297 0.887028 0.589897 0.034 Uiso 1 1 calc R . . . .
C39 C 0.3320(5) 0.8640(4) 0.7043(4) 0.0270(15) Uani 1 1 d . . . . .
C40 C 0.4186(5) 0.8192(4) 0.7437(4) 0.0286(15) Uani 1 1 d . . . . .
H40 H 0.435647 0.827220 0.798860 0.034 Uiso 1 1 calc R . . . .
C41 C 0.2578(5) 0.9218(5) 0.7465(5) 0.0362(17) Uani 1 1 d . . . . .
C42 C 0.1673(5) 0.8805(6) 0.7619(6) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.143272 0.875153 0.705800 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.118059 0.919276 0.786005 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.182431 0.820405 0.803919 0.072 Uiso 1 1 calc GR . . . .
C43 C 0.2948(6) 0.9303(5) 0.8341(5) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.313120 0.870020 0.875199 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.244051 0.966432 0.859548 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.350783 0.959888 0.823879 0.065 Uiso 1 1 calc GR . . . .
C44 C 0.2352(7) 1.0179(5) 0.6831(6) 0.051(2) Uani 1 1 d . . . . .
H44A H 0.294607 1.042257 0.671846 0.077 Uiso 1 1 calc GR . . . .
H44B H 0.189343 1.056833 0.710088 0.077 Uiso 1 1 calc GR . . . .
H44C H 0.207457 1.015588 0.627272 0.077 Uiso 1 1 calc GR . . . .
C45 C 0.3118(5) 0.8540(5) 0.4301(5) 0.0286(15) Uani 1 1 d . . . . .
C46 C 0.3157(5) 0.9504(5) 0.4290(4) 0.0285(15) Uani 1 1 d . . . . .
C47 C 0.2365(6) 1.0156(5) 0.4290(4) 0.0341(17) Uani 1 1 d . . . . .
H47 H 0.174253 1.000831 0.431282 0.041 Uiso 1 1 calc R . . . .
C48 C 0.2468(6) 1.1044(5) 0.4258(5) 0.0404(19) Uani 1 1 d . . . . .
H48 H 0.192111 1.149115 0.427549 0.048 Uiso 1 1 calc R . . . .
C49 C 0.3378(6) 1.1251(5) 0.4200(5) 0.042(2) Uani 1 1 d . . . . .
H49 H 0.346004 1.184603 0.417622 0.050 Uiso 1 1 calc R . . . .
C50 C 0.4159(5) 1.0603(5) 0.4178(5) 0.0401(19) Uani 1 1 d . . . . .
H50 H 0.478010 1.075633 0.412198 0.048 Uiso 1 1 calc R . . . .
C51 C 0.4058(5) 0.9735(5) 0.4236(5) 0.0352(17) Uani 1 1 d . . . . .
H51 H 0.461122 0.928738 0.423930 0.042 Uiso 1 1 calc R . . . .
S1 S 1.02657(15) 0.84890(16) 0.53001(14) 0.0501(6) Uani 1 1 d . . . . .
O10 O 1.0943(4) 0.9066(4) 0.5438(4) 0.0606(17) Uani 1 1 d . . . . .
C52 C 1.0000(6) 0.8779(7) 0.4146(5) 0.058(2) Uani 1 1 d . . . . .
D52A D 0.969908 0.941844 0.394017 0.087 Uiso 1 1 calc GR . . . .
D52B D 0.955866 0.840673 0.402608 0.087 Uiso 1 1 calc GR . . . .
D52C D 1.059501 0.867206 0.383351 0.087 Uiso 1 1 calc GR . . . .
C53 C 1.0950(6) 0.7383(6) 0.5404(6) 0.052(2) Uani 1 1 d . . . . .
D53A D 1.148959 0.742427 0.500682 0.078 Uiso 1 1 calc GR . . . .
D53B D 1.053907 0.700416 0.524557 0.078 Uiso 1 1 calc GR . . . .
D53C D 1.119540 0.711400 0.601482 0.078 Uiso 1 1 calc GR . . . .
S2 S 0.8208(3) 0.6195(3) 0.52346(19) 0.0956(11) Uani 1 1 d . . . B 3
O11 O 0.8968(6) 0.6695(7) 0.4871(5) 0.107(3) Uani 1 1 d . . . B 3
C54 C 0.7278(8) 0.6499(11) 0.4469(11) 0.138(7) Uani 1 1 d . . . B 3
D54A D 0.702161 0.714715 0.435606 0.207 Uiso 1 1 calc GR . . B 3
D54B D 0.677025 0.615672 0.469413 0.207 Uiso 1 1 calc GR . . B 3
D54C D 0.750806 0.636917 0.391852 0.207 Uiso 1 1 calc GR . . B 3
C55 C 0.8590(9) 0.5083(8) 0.5163(8) 0.094(4) Uani 1 1 d . . . B 3
D55A D 0.875815 0.509390 0.455395 0.141 Uiso 1 1 calc GR . . B 3
D55B D 0.807040 0.474127 0.533609 0.141 Uiso 1 1 calc GR . . B 3
D55C D 0.915317 0.479447 0.555887 0.141 Uiso 1 1 calc GR . . B 3
S3 S 0.44300(18) 0.54272(15) 0.78398(16) 0.0379(8) Uani 0.822(6) 1 d D . P C 4
O12 O 0.4739(6) 0.5250(5) 0.8774(5) 0.065(2) Uani 0.822(6) 1 d D . P C 4
C56 C 0.4555(7) 0.4344(5) 0.7659(6) 0.036(2) Uani 0.822(6) 1 d D . P C 4
D56A D 0.523847 0.407485 0.767747 0.054 Uiso 0.822(6) 1 calc GR . P C 4
D56B D 0.426775 0.439933 0.707882 0.054 Uiso 0.822(6) 1 calc GR . P C 4
D56C D 0.422883 0.395737 0.811974 0.054 Uiso 0.822(6) 1 calc GR . P C 4
C57 C 0.3157(7) 0.5763(8) 0.7808(6) 0.049(3) Uani 0.822(6) 1 d D . P C 4
D57A D 0.287943 0.529549 0.822653 0.073 Uiso 0.822(6) 1 calc GR . P C 4
D57B D 0.290147 0.584325 0.720970 0.073 Uiso 0.822(6) 1 calc GR . P C 4
D57C D 0.299074 0.633330 0.796860 0.073 Uiso 0.822(6) 1 calc GR . P C 4
S4 S 0.7335(2) 0.31940(19) 1.01748(18) 0.0706(7) Uani 1 1 d . . . . .
O13 O 0.7883(7) 0.2790(5) 0.9564(6) 0.118(4) Uani 1 1 d . . . . .
C58 C 0.6212(11) 0.3203(10) 0.9888(9) 0.121(4) Uani 1 1 d . . . . .
D58A D 0.596175 0.377037 0.944361 0.182 Uiso 1 1 calc GR . . . .
D58B D 0.581658 0.314874 1.040931 0.182 Uiso 1 1 calc GR . . . .
D58C D 0.619428 0.269350 0.964056 0.182 Uiso 1 1 calc GR . . . .
C59 C 0.7286(12) 0.4350(9) 0.9770(9) 0.121(4) Uani 1 1 d . . . . .
D59A D 0.730430 0.451096 0.912346 0.182 Uiso 1 1 calc GR . . . .
D59B D 0.783713 0.451893 1.001082 0.182 Uiso 1 1 calc GR . . . .
D59C D 0.668939 0.467346 0.994629 0.182 Uiso 1 1 calc GR . . . .
O4 O 0.5037(3) 0.3285(3) 0.6002(3) 0.01434(9) Uani 0.8598(10) 1 d . . P A 1
O5 O 0.6384(3) 0.4200(3) 0.4150(3) 0.01434(9) Uani 0.8598(10) 1 d . . P A 1
O6 O 0.5658(3) 0.5100(3) 0.5522(3) 0.01434(9) Uani 0.8598(10) 1 d . . P A 1
O14 O 0.350(4) 0.509(3) 0.851(2) 0.124(17) Uani 0.178(6) 1 d D U P C 3
S5 S 0.3721(11) 0.5187(13) 0.7579(13) 0.087(6) Uani 0.178(6) 1 d D U P C 3
C1A C 0.338(5) 0.431(5) 0.720(5) 0.13(2) Uani 0.178(6) 1 d D U P C 3
D1AA D 0.380340 0.373496 0.748358 0.192 Uiso 0.178(6) 1 calc GR . P C 3
D1AB D 0.343167 0.444499 0.655952 0.192 Uiso 0.178(6) 1 calc GR . P C 3
D1AC D 0.271397 0.426409 0.735663 0.192 Uiso 0.178(6) 1 calc GR . P C 3
C1B C 0.295(4) 0.615(4) 0.689(5) 0.12(2) Uani 0.178(6) 1 d D U P C 3
D1BA D 0.232432 0.599506 0.680570 0.185 Uiso 0.178(6) 1 calc GR . P C 3
D1BB D 0.323819 0.633836 0.631481 0.185 Uiso 0.178(6) 1 calc GR . P C 3
D1BC D 0.286284 0.664632 0.717062 0.185 Uiso 0.178(6) 1 calc GR . P C 3


_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 U1 3.9087(6) 2_666 ?
U1 O1 2.234(5) . ?
U1 O3 2.443(4) 2_666 ?
U1 N1 2.640(6) 2_666 ?
U1 O4 1.786(4) . ?
U1 O5 1.787(5) . ?
U1 O6 2.352(4) 2_666 ?
U1 O6 2.352(4) . ?
U2 U2 3.915(3) 2_666 ?
U2 O1 2.023(5) . ?
U2 O2 2.509(5) . ?
U2 O7 1.707(18) . ?
U2 O8 1.724(18) . ?
U2 O9 2.354(8) . ?
U2 O9 2.347(7) 2_666 ?
U2 N3 3.308(6) . ?
O1 C1 1.314(7) . ?
O2 C23 1.308(8) . ?
O3 C36 1.294(8) . ?
N1 C37 1.425(8) . ?
N1 C45 1.307(8) . ?
N2 C22 1.418(8) . ?
N2 C28 1.323(8) . ?
N3 C6 1.440(8) . ?
N3 C11 1.329(9) . ?
C1 C2 1.427(9) . ?
C1 C6 1.387(10) . ?
C2 C3 1.399(9) . ?
C2 C45 1.450(9) 2_666 ?
C3 C4 1.385(8) . ?
C4 C5 1.398(9) . ?
C4 C7 1.527(8) . ?
C5 C6 1.363(9) . ?
C7 C8 1.525(10) . ?
C7 C9 1.543(10) . ?
C7 C10 1.516(8) . ?
C11 C12 1.472(10) . ?
C11 C18 1.443(9) . ?
C12 C13 1.420(9) . ?
C12 C17 1.382(10) . ?
C13 C14 1.370(10) . ?
C14 C15 1.373(11) . ?
C15 C16 1.379(10) . ?
C16 C17 1.378(10) . ?
C18 C19 1.393(10) . ?
C18 C23 1.448(9) . ?
C19 C20 1.369(9) . ?
C20 C21 1.414(9) . ?
C20 C24 1.536(9) . ?
C21 C22 1.355(9) . ?
C22 C23 1.425(8) . ?
C24 C25 1.545(10) . ?
C24 C26 1.528(10) . ?
C24 C27 1.545(10) . ?
C28 C29 1.489(9) . ?
C28 C35 1.423(9) . ?
C29 C30 1.390(10) . ?
C29 C34 1.384(10) . ?
C30 C31 1.398(11) . ?
C31 C32 1.334(14) . ?
C32 C33 1.350(14) . ?
C33 C34 1.427(12) . ?
C35 C36 1.447(9) . ?
C35 C40 1.413(9) . ?
C36 C37 1.422(9) . ?
C37 C38 1.363(9) . ?
C38 C39 1.418(9) . ?
C39 C40 1.362(9) . ?
C39 C41 1.522(9) . ?
C41 C42 1.526(11) . ?
C41 C43 1.530(10) . ?
C41 C44 1.543(10) . ?
C45 C46 1.515(9) . ?
C46 C47 1.372(10) . ?
C46 C51 1.384(9) . ?
C47 C48 1.409(10) . ?
C48 C49 1.382(11) . ?
C49 C50 1.364(11) . ?
C50 C51 1.371(10) . ?
S1 O10 1.486(7) . ?
S1 C52 1.777(8) . ?
S1 C53 1.789(9) . ?
S2 O11 1.465(8) . ?
S2 C54 1.709(14) . ?
S2 C55 1.758(13) . ?
S3 O12 1.478(8) . ?
S3 C56 1.770(8) . ?
S3 C57 1.781(9) . ?
S4 O13 1.433(7) . ?
S4 C58 1.657(15) . ?
S4 C59 1.737(14) . ?
O14 S5 1.46(2) . ?
S5 C1A 1.777(18) . ?
S5 C1B 1.787(18) . ?

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 U1 119.13(12) . 2_666 ?
O1 U1 O3 130.15(16) . 2_666 ?
O1 U1 N1 66.72(16) . 2_666 ?
O1 U1 O6 85.33(16) . . ?
O1 U1 O6 152.92(16) . 2_666 ?
O3 U1 U1 110.71(10) 2_666 2_666 ?
O3 U1 N1 63.43(15) 2_666 2_666 ?
N1 U1 U1 174.05(11) 2_666 2_666 ?
O4 U1 U1 92.83(13) . 2_666 ?
O4 U1 O1 87.84(18) . . ?
O4 U1 O3 90.77(17) . 2_666 ?
O4 U1 N1 88.37(18) . 2_666 ?
O4 U1 O5 176.24(19) . . ?
O4 U1 O6 91.84(17) . 2_666 ?
O4 U1 O6 92.86(17) . . ?
O5 U1 U1 90.91(13) . 2_666 ?
O5 U1 O1 90.08(18) . . ?
O5 U1 O3 88.18(17) . 2_666 ?
O5 U1 N1 87.93(18) . 2_666 ?
O5 U1 O6 91.43(17) . 2_666 ?
O5 U1 O6 90.08(17) . . ?
O6 U1 U1 33.82(11) . 2_666 ?
O6 U1 U1 33.82(10) 2_666 2_666 ?
O6 U1 O3 144.47(15) . 2_666 ?
O6 U1 O3 76.93(14) 2_666 2_666 ?
O6 U1 N1 151.96(16) . 2_666 ?
O6 U1 N1 140.36(15) 2_666 2_666 ?
O6 U1 O6 67.63(17) 2_666 . ?
O1 U2 U2 130.44(17) . 2_666 ?
O1 U2 O2 100.34(19) . . ?
O1 U2 O9 164.1(3) . 2_666 ?
O1 U2 O9 96.9(3) . . ?
O1 U2 N3 51.89(17) . . ?
O2 U2 U2 128.97(13) . 2_666 ?
O2 U2 N3 48.51(14) . . ?
O7 U2 O1 86.5(9) . . ?
O7 U2 O2 85.6(10) . . ?
O7 U2 O8 173.8(13) . . ?
O7 U2 O9 90.4(10) . . ?
O7 U2 N3 85.6(10) . . ?
O8 U2 O1 87.3(9) . . ?
O8 U2 O2 95.3(10) . . ?
O8 U2 O9 90.6(10) . . ?
O8 U2 N3 90.4(10) . . ?
O9 U2 O2 95.5(2) 2_666 . ?
O9 U2 O2 162.0(3) . . ?
O9 U2 O9 67.2(4) 2_666 . ?
O9 U2 N3 144.0(2) 2_666 . ?
O9 U2 N3 148.6(2) . . ?
N3 U2 U2 176.70(12) . 2_666 ?
C1 O1 U1 137.7(4) . . ?
C1 O1 U2 139.3(4) . . ?
C23 O2 U2 149.1(4) . . ?
C36 O3 U1 118.3(4) . 2_666 ?
U2 O9 U2 112.8(4) 2_666 . ?
C37 N1 U1 110.1(4) . 2_666 ?
C45 N1 U1 127.4(5) . 2_666 ?
C45 N1 C37 121.1(6) . . ?
C28 N2 C22 130.6(5) . . ?
C6 N3 U2 95.2(4) . . ?
C11 N3 U2 135.5(4) . . ?
C11 N3 C6 127.4(6) . . ?
O1 C1 C2 124.0(7) . . ?
O1 C1 C6 118.2(6) . . ?
C6 C1 C2 117.8(6) . . ?
C1 C2 C45 121.8(6) . 2_666 ?
C3 C2 C1 118.2(6) . . ?
C3 C2 C45 119.9(6) . 2_666 ?
C4 C3 C2 122.9(6) . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 C7 124.1(5) . . ?
C5 C4 C7 118.4(6) . . ?
C6 C5 C4 120.8(6) . . ?
C1 C6 N3 114.2(6) . . ?
C5 C6 N3 122.8(6) . . ?
C5 C6 C1 122.6(6) . . ?
C4 C7 C9 108.8(6) . . ?
C8 C7 C4 109.6(5) . . ?
C8 C7 C9 108.7(5) . . ?
C10 C7 C4 111.6(5) . . ?
C10 C7 C8 110.7(6) . . ?
C10 C7 C9 107.3(6) . . ?
N3 C11 C12 122.8(6) . . ?
N3 C11 C18 115.7(6) . . ?
C18 C11 C12 121.4(6) . . ?
C13 C12 C11 117.8(6) . . ?
C17 C12 C11 123.3(6) . . ?
C17 C12 C13 118.9(7) . . ?
C14 C13 C12 119.7(7) . . ?
C13 C14 C15 121.0(7) . . ?
C14 C15 C16 119.4(7) . . ?
C17 C16 C15 121.1(7) . . ?
C16 C17 C12 119.9(7) . . ?
C11 C18 C23 119.3(6) . . ?
C19 C18 C11 120.7(6) . . ?
C19 C18 C23 120.0(6) . . ?
C20 C19 C18 122.7(6) . . ?
C19 C20 C21 117.5(6) . . ?
C19 C20 C24 122.7(6) . . ?
C21 C20 C24 119.8(5) . . ?
C22 C21 C20 122.0(6) . . ?
N2 C22 C23 114.1(6) . . ?
C21 C22 N2 123.9(5) . . ?
C21 C22 C23 121.9(6) . . ?
O2 C23 C18 125.2(6) . . ?
O2 C23 C22 119.1(6) . . ?
C22 C23 C18 115.7(6) . . ?
C20 C24 C25 109.7(6) . . ?
C20 C24 C27 108.1(6) . . ?
C25 C24 C27 109.2(6) . . ?
C26 C24 C20 113.0(6) . . ?
C26 C24 C25 108.5(7) . . ?
C26 C24 C27 108.3(6) . . ?
N2 C28 C29 119.0(5) . . ?
N2 C28 C35 118.4(6) . . ?
C35 C28 C29 122.6(6) . . ?
C30 C29 C28 117.7(6) . . ?
C34 C29 C28 120.9(6) . . ?
C34 C29 C30 121.4(7) . . ?
C29 C30 C31 118.6(8) . . ?
C32 C31 C30 120.6(9) . . ?
C31 C32 C33 121.6(8) . . ?
C32 C33 C34 120.8(9) . . ?
C29 C34 C33 116.9(8) . . ?
C28 C35 C36 121.4(6) . . ?
C40 C35 C28 119.1(6) . . ?
C40 C35 C36 119.5(6) . . ?
O3 C36 C35 123.7(5) . . ?
O3 C36 C37 120.0(6) . . ?
C37 C36 C35 116.3(6) . . ?
C36 C37 N1 115.0(6) . . ?
C38 C37 N1 123.5(6) . . ?
C38 C37 C36 121.0(6) . . ?
C37 C38 C39 122.8(6) . . ?
C38 C39 C41 119.4(6) . . ?
C40 C39 C38 117.0(6) . . ?
C40 C39 C41 123.6(6) . . ?
C39 C40 C35 122.8(6) . . ?
C39 C41 C42 109.2(6) . . ?
C39 C41 C43 112.5(6) . . ?
C39 C41 C44 108.2(6) . . ?
C42 C41 C43 109.3(7) . . ?
C42 C41 C44 110.6(7) . . ?
C43 C41 C44 107.1(6) . . ?
N1 C45 C2 122.2(6) . 2_666 ?
N1 C45 C46 120.3(6) . . ?
C2 C45 C46 117.4(6) 2_666 . ?
C47 C46 C45 124.4(6) . . ?
C47 C46 C51 119.0(7) . . ?
C51 C46 C45 116.5(6) . . ?
C46 C47 C48 120.6(7) . . ?
C49 C48 C47 118.8(8) . . ?
C50 C49 C48 120.2(7) . . ?
C49 C50 C51 120.8(7) . . ?
C50 C51 C46 120.6(7) . . ?
O10 S1 C52 107.0(4) . . ?
O10 S1 C53 107.4(4) . . ?
C52 S1 C53 97.3(4) . . ?
O11 S2 C54 108.3(6) . . ?
O11 S2 C55 106.7(6) . . ?
C54 S2 C55 97.6(8) . . ?
O12 S3 C56 104.7(4) . . ?
O12 S3 C57 105.5(5) . . ?
C56 S3 C57 101.5(5) . . ?
O13 S4 C58 103.0(7) . . ?
O13 S4 C59 106.0(6) . . ?
C58 S4 C59 96.2(7) . . ?
U1 O6 U1 112.37(17) 2_666 . ?
O14 S5 C1A 111(3) . . ?
O14 S5 C1B 110(3) . . ?
C1A S5 C1B 101(4) . . ?


_olex2_date_sample_data_collection 2018-07-05
_olex2_date_sample_submission    2018-07-05
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted onto a mylar loop using oil'
_olex2_submission_original_sample_id 'UO2 2 tBu'
_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_mm391_sq
_database_code_depnum_ccdc_archive 'CCDC 1862465'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        'UO2 4 tOct Ph'
_chemical_formula_moiety         'C42 H49 N2 O5 U'
_chemical_formula_sum            'C42 H49 N2 O5 U'
_chemical_formula_weight         899.86
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.7978(13)
_cell_length_b                   29.7978(13)
_cell_length_c                   21.0965(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18731.8(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.369
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1286 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7626. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7152
_exptl_crystal_preparation       
'UO2 salt mixed with my monomer in ethanol and refluxed.'
_exptl_crystal_recrystallization_method 
'Vapour diffusion of pentane into acetone'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5569
_reflns_number_total             8591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.584
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     1222
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+204.7400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C51 = C28-C51 = C29-C51 = C29-C31 = C32-C31 = C30-C31 = C31-C33
 1.54 with sigma of 0.02
 C52-C51 = C53-C51 = C54-C51 = C54-C55 = C55-C57 = C58-C55 = C55-C56
 1.54 with sigma of 0.02
 C7-C5 = C6-C5 = C8-C5 = C9-C8 = C9-C10 = C9-C12 = C9-C11
 1.54 with sigma of 0.02
 C43-C44 = C43-C45 = C46-C43 = C46-C47 = C50-C47 = C49-C47 = C47-C48
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C39) = Uanis(C37)
Uanis(C50) = Uanis(C47)
Uanis(C37) = Uanis(C38) = Uanis(C39)
Uanis(C12) = Uanis(C9) = Uanis(C10) = Uanis(C11)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(1)
 Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=1-FVAR(2)
 Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C29(H29A,H29B), C46(H46A,H46B), C54(H54A,H54B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C19(H19), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21),
 C23(H23), C40(H40), C39(H39), C38(H38), C37(H37), C36(H36), C42(H42)
6.c Fitted hexagon refined as free rotating group:
 C19(C14,C15,C16,C17,C18), C35(C40,C39,C38,C37,C36)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C)
;

# start Validation Reply Form
_vrf_PLAT973_mm391_sq            
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       2.92 eA-3  
RESPONSE: Due to large diffuse electron density around the Uranium atom
;
# end Validation Reply Form

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.59468(2) 0.71103(2) 0.62830(2) 0.02878(12) Uani 1 1 d . U . . .
O1 O 0.60655(17) 0.64122(18) 0.6773(2) 0.0343(12) Uani 1 1 d . U . . .
O2 O 0.64959(17) 0.75873(18) 0.5764(2) 0.0359(12) Uani 1 1 d . U . . .
O3 O 0.55621(17) 0.77228(17) 0.5882(3) 0.0341(13) Uani 1 1 d . U . . .
O4 O 0.60244(17) 0.73805(17) 0.7027(3) 0.0341(12) Uani 1 1 d . U . . .
O5 O 0.58888(17) 0.68313(17) 0.5548(3) 0.0348(12) Uani 1 1 d . U . . .
N1 N 0.6789(2) 0.6888(2) 0.6373(3) 0.0348(14) Uani 1 1 d . U . . .
N2 N 0.6548(2) 0.8153(2) 0.4853(3) 0.0356(15) Uani 1 1 d . U . . .
H2 H 0.643891 0.803839 0.520521 0.043 Uiso 1 1 calc R . . . .
C1 C 0.6263(3) 0.6389(3) 0.7313(4) 0.0348(18) Uani 1 1 d . U . . .
C2 C 0.6705(3) 0.6579(3) 0.7420(4) 0.0381(18) Uani 1 1 d . U . . .
C3 C 0.6869(3) 0.6573(3) 0.8038(4) 0.046(2) Uani 1 1 d . U . . .
H3 H 0.715403 0.670564 0.811076 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6649(3) 0.6390(3) 0.8556(5) 0.055(2) Uani 1 1 d . U . . .
C5 C 0.6904(9) 0.6408(11) 0.9217(17) 0.058(5) Uani 0.52(3) 1 d D U P A 1
C6 C 0.6629(10) 0.6141(12) 0.9698(18) 0.062(7) Uani 0.52(3) 1 d D U P A 1
H6A H 0.633077 0.627560 0.973980 0.093 Uiso 0.52(3) 1 calc GR . P A 1
H6B H 0.678142 0.614640 1.010989 0.093 Uiso 0.52(3) 1 calc GR . P A 1
H6C H 0.659980 0.582993 0.955328 0.093 Uiso 0.52(3) 1 calc GR . P A 1
C7 C 0.6939(15) 0.6909(12) 0.939(3) 0.066(8) Uani 0.52(3) 1 d D U P A 1
H7A H 0.718021 0.704881 0.914785 0.099 Uiso 0.52(3) 1 calc GR . P A 1
H7B H 0.700537 0.693684 0.984746 0.099 Uiso 0.52(3) 1 calc GR . P A 1
H7C H 0.665415 0.705869 0.929999 0.099 Uiso 0.52(3) 1 calc GR . P A 1
C8 C 0.7402(9) 0.6266(9) 0.9183(18) 0.060(5) Uani 0.52(3) 1 d D U P A 1
H8A H 0.754046 0.643607 0.883020 0.071 Uiso 0.52(3) 1 calc R . P A 1
H8B H 0.754742 0.637052 0.957789 0.071 Uiso 0.52(3) 1 calc R . P A 1
C9 C 0.7533(7) 0.5772(8) 0.9094(11) 0.069(4) Uani 0.52(3) 1 d D U P A 1
C10 C 0.7203(11) 0.5527(18) 0.8656(18) 0.069(4) Uani 0.52(3) 1 d D U P A 1
H10A H 0.689662 0.562415 0.875102 0.104 Uiso 0.52(3) 1 calc GR . P A 1
H10B H 0.722859 0.520241 0.872385 0.104 Uiso 0.52(3) 1 calc GR . P A 1
H10C H 0.727452 0.559701 0.821337 0.104 Uiso 0.52(3) 1 calc GR . P A 1
C11 C 0.7517(9) 0.5517(9) 0.9730(11) 0.069(4) Uani 0.52(3) 1 d D U P A 1
H11A H 0.779055 0.558061 0.997253 0.104 Uiso 0.52(3) 1 calc GR . P A 1
H11B H 0.749653 0.519415 0.964849 0.104 Uiso 0.52(3) 1 calc GR . P A 1
H11C H 0.725459 0.561501 0.997298 0.104 Uiso 0.52(3) 1 calc GR . P A 1
C12 C 0.8012(7) 0.5725(9) 0.8862(15) 0.069(4) Uani 0.52(3) 1 d D U P A 1
H12A H 0.801322 0.558531 0.844189 0.104 Uiso 0.52(3) 1 calc GR . P A 1
H12B H 0.818231 0.553764 0.915873 0.104 Uiso 0.52(3) 1 calc GR . P A 1
H12C H 0.815169 0.602275 0.883613 0.104 Uiso 0.52(3) 1 calc GR . P A 1
C13 C 0.6975(3) 0.6748(3) 0.6896(4) 0.0374(17) Uani 1 1 d . U . . .
C19 C 0.76937(17) 0.71668(15) 0.6959(3) 0.0399(19) Uani 1 1 d . U . . .
H19 H 0.753636 0.742653 0.682218 0.048 Uiso 1 1 calc R . . . .
C14 C 0.74724(13) 0.67571(18) 0.7000(3) 0.0411(19) Uani 1 1 d G U . . .
C15 C 0.77026(18) 0.63771(15) 0.7200(3) 0.051(2) Uani 1 1 d G U . . .
H15 H 0.755136 0.609712 0.722787 0.062 Uiso 1 1 calc R . . . .
C16 C 0.81541(18) 0.64067(17) 0.7360(3) 0.063(3) Uani 1 1 d G U . . .
H16 H 0.831146 0.614694 0.749751 0.076 Uiso 1 1 calc R . . . .
C17 C 0.83754(13) 0.6816(2) 0.7320(3) 0.055(2) Uani 1 1 d G U . . .
H17 H 0.868402 0.683655 0.742948 0.066 Uiso 1 1 calc R . . . .
C18 C 0.81452(17) 0.71964(16) 0.7119(3) 0.048(2) Uani 1 1 d G U . . .
H18 H 0.829647 0.747635 0.709182 0.057 Uiso 1 1 calc R . . . .
C20 C 0.7029(3) 0.7015(3) 0.5831(4) 0.0370(17) Uani 1 1 d . U . . .
C21 C 0.7393(3) 0.6788(3) 0.5577(4) 0.0419(19) Uani 1 1 d . U . . .
H21 H 0.750806 0.653448 0.579584 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7595(3) 0.6920(3) 0.5010(5) 0.052(2) Uani 1 1 d . U . . .
C23 C 0.7418(3) 0.7297(3) 0.4701(4) 0.046(2) Uani 1 1 d . U . . .
H23 H 0.755569 0.739540 0.431921 0.055 Uiso 1 1 calc R . . . .
C24 C 0.7047(3) 0.7534(3) 0.4932(4) 0.0406(19) Uani 1 1 d . U . . .
C25 C 0.6840(3) 0.7394(3) 0.5513(4) 0.0344(17) Uani 1 1 d . U . . .
C27 C 0.8206(6) 0.6330(7) 0.5198(9) 0.075(6) Uani 0.595(13) 1 d D U P B 1
H27A H 0.832038 0.648531 0.557393 0.113 Uiso 0.595(13) 1 calc GR . P B 1
H27B H 0.845398 0.617286 0.498649 0.113 Uiso 0.595(13) 1 calc GR . P B 1
H27C H 0.797729 0.611156 0.532505 0.113 Uiso 0.595(13) 1 calc GR . P B 1
C28 C 0.8379(7) 0.7007(8) 0.4573(15) 0.098(8) Uani 0.595(13) 1 d D U P B 1
H28A H 0.826594 0.722173 0.425973 0.147 Uiso 0.595(13) 1 calc GR . P B 1
H28B H 0.863520 0.684373 0.439521 0.147 Uiso 0.595(13) 1 calc GR . P B 1
H28C H 0.847312 0.716756 0.495540 0.147 Uiso 0.595(13) 1 calc GR . P B 1
C29 C 0.7854(6) 0.6414(6) 0.4131(8) 0.076(4) Uani 0.595(13) 1 d D U P B 1
H29A H 0.782018 0.664645 0.379930 0.091 Uiso 0.595(13) 1 calc R . P B 1
H29B H 0.811517 0.622879 0.400441 0.091 Uiso 0.595(13) 1 calc R . P B 1
C30 C 0.7479(10) 0.5833(7) 0.3447(9) 0.092(7) Uani 0.595(13) 1 d D U P B 1
H30A H 0.748984 0.604025 0.308596 0.139 Uiso 0.595(13) 1 calc GR . P B 1
H30B H 0.721901 0.563466 0.340362 0.139 Uiso 0.595(13) 1 calc GR . P B 1
H30C H 0.775442 0.565356 0.345674 0.139 Uiso 0.595(13) 1 calc GR . P B 1
C31 C 0.7439(7) 0.6105(6) 0.4071(9) 0.077(5) Uani 0.595(13) 1 d D U P B 1
C32 C 0.7382(9) 0.5783(7) 0.4628(9) 0.077(6) Uani 0.595(13) 1 d D U P B 1
H32A H 0.765049 0.559533 0.466729 0.116 Uiso 0.595(13) 1 calc GR . P B 1
H32B H 0.711934 0.559164 0.455515 0.116 Uiso 0.595(13) 1 calc GR . P B 1
H32C H 0.733923 0.595509 0.501932 0.116 Uiso 0.595(13) 1 calc GR . P B 1
C33 C 0.7004(9) 0.6393(10) 0.3994(17) 0.087(7) Uani 0.595(13) 1 d D U P B 1
H33A H 0.692500 0.652797 0.440246 0.131 Uiso 0.595(13) 1 calc GR . P B 1
H33B H 0.675778 0.620147 0.384840 0.131 Uiso 0.595(13) 1 calc GR . P B 1
H33C H 0.705747 0.663128 0.368194 0.131 Uiso 0.595(13) 1 calc GR . P B 1
C34 C 0.6873(3) 0.7912(3) 0.4605(4) 0.0402(19) Uani 1 1 d . U . . .
C35 C 0.7072(2) 0.8044(2) 0.3977(3) 0.054(2) Uani 1 1 d . U . . .
C40 C 0.6959(3) 0.7799(2) 0.3441(3) 0.085(3) Uani 1 1 d G U . . .
H40 H 0.674583 0.756221 0.347056 0.103 Uiso 1 1 calc R . . . .
C39 C 0.7157(3) 0.7898(3) 0.2861(3) 0.112(3) Uani 1 1 d G U . . .
H39 H 0.707921 0.773013 0.249471 0.134 Uiso 1 1 calc R . . . .
C38 C 0.7469(3) 0.8244(3) 0.2818(3) 0.112(3) Uani 1 1 d G U . . .
H38 H 0.760385 0.831217 0.242172 0.134 Uiso 1 1 calc R . . . .
C37 C 0.7582(3) 0.8490(3) 0.3354(4) 0.112(3) Uani 1 1 d G U . . .
H37 H 0.779512 0.872628 0.332460 0.134 Uiso 1 1 calc R . . . .
C36 C 0.7384(3) 0.8390(2) 0.3934(3) 0.079(3) Uani 1 1 d G U . . .
H36 H 0.746174 0.855836 0.430047 0.094 Uiso 1 1 calc R . . . .
C41 C 0.6337(3) 0.8561(3) 0.4671(4) 0.0392(19) Uani 1 1 d . U . . .
C42 C 0.6318(3) 0.8741(3) 0.4065(4) 0.049(2) Uani 1 1 d . U . . .
H42 H 0.645098 0.858106 0.372319 0.059 Uiso 1 1 calc R . . . .
C43 C 0.6793(10) 0.6467(12) 0.9216(18) 0.062(5) Uani 0.48(3) 1 d D U P A 2
C44 C 0.6800(17) 0.6971(13) 0.937(3) 0.071(9) Uani 0.48(3) 1 d D U P A 2
H44A H 0.700254 0.712630 0.907924 0.106 Uiso 0.48(3) 1 calc GR . P A 2
H44B H 0.690446 0.701466 0.980820 0.106 Uiso 0.48(3) 1 calc GR . P A 2
H44C H 0.649625 0.709454 0.932833 0.106 Uiso 0.48(3) 1 calc GR . P A 2
C45 C 0.6464(12) 0.6299(15) 0.9723(19) 0.081(9) Uani 0.48(3) 1 d D U P A 2
H45A H 0.618846 0.647842 0.970552 0.121 Uiso 0.48(3) 1 calc GR . P A 2
H45B H 0.660153 0.632961 1.014239 0.121 Uiso 0.48(3) 1 calc GR . P A 2
H45C H 0.639219 0.598344 0.964345 0.121 Uiso 0.48(3) 1 calc GR . P A 2
C46 C 0.7270(11) 0.6272(11) 0.929(2) 0.076(6) Uani 0.48(3) 1 d D U P A 2
H46A H 0.746089 0.642775 0.897755 0.091 Uiso 0.48(3) 1 calc R . P A 2
H46B H 0.737720 0.636689 0.971523 0.091 Uiso 0.48(3) 1 calc R . P A 2
C47 C 0.7377(9) 0.5770(10) 0.9234(12) 0.085(6) Uani 0.48(3) 1 d D U P A 2
C48 C 0.7232(14) 0.5510(10) 0.9831(13) 0.098(10) Uani 0.48(3) 1 d D U P A 2
H48A H 0.737710 0.564132 1.020438 0.148 Uiso 0.48(3) 1 calc GR . P A 2
H48B H 0.732057 0.519510 0.978984 0.148 Uiso 0.48(3) 1 calc GR . P A 2
H48C H 0.690516 0.552967 0.987847 0.148 Uiso 0.48(3) 1 calc GR . P A 2
C49 C 0.7895(9) 0.5796(10) 0.929(2) 0.098(9) Uani 0.48(3) 1 d D U P A 2
H49A H 0.801769 0.593886 0.890781 0.148 Uiso 0.48(3) 1 calc GR . P A 2
H49B H 0.801750 0.549183 0.932824 0.148 Uiso 0.48(3) 1 calc GR . P A 2
H49C H 0.797627 0.597211 0.966267 0.148 Uiso 0.48(3) 1 calc GR . P A 2
C50 C 0.7283(15) 0.554(2) 0.8594(18) 0.085(6) Uani 0.48(3) 1 d D U P A 2
H50A H 0.696132 0.547081 0.855951 0.127 Uiso 0.48(3) 1 calc GR . P A 2
H50B H 0.745396 0.525705 0.856956 0.127 Uiso 0.48(3) 1 calc GR . P A 2
H50C H 0.737228 0.573586 0.824592 0.127 Uiso 0.48(3) 1 calc GR . P A 2
C51 C 0.8002(4) 0.6669(3) 0.4745(5) 0.068(3) Uani 1 1 d D U . . .
C52 C 0.8376(8) 0.6735(13) 0.5268(13) 0.093(8) Uani 0.405(13) 1 d D U P B 2
H52A H 0.844712 0.705483 0.530813 0.140 Uiso 0.405(13) 1 calc GR . P B 2
H52B H 0.864667 0.656969 0.514550 0.140 Uiso 0.405(13) 1 calc GR . P B 2
H52C H 0.826596 0.662131 0.567556 0.140 Uiso 0.405(13) 1 calc GR . P B 2
C53 C 0.8237(12) 0.6904(11) 0.4187(14) 0.073(8) Uani 0.405(13) 1 d D U P B 2
H53A H 0.803082 0.692291 0.382654 0.110 Uiso 0.405(13) 1 calc GR . P B 2
H53B H 0.850363 0.673196 0.406470 0.110 Uiso 0.405(13) 1 calc GR . P B 2
H53C H 0.832711 0.720706 0.431563 0.110 Uiso 0.405(13) 1 calc GR . P B 2
C54 C 0.7921(11) 0.6169(6) 0.4688(15) 0.085(6) Uani 0.405(13) 1 d D U P B 2
H54A H 0.780003 0.605851 0.509624 0.102 Uiso 0.405(13) 1 calc R . P B 2
H54B H 0.821307 0.601903 0.461771 0.102 Uiso 0.405(13) 1 calc R . P B 2
C55 C 0.7601(12) 0.6026(12) 0.4161(15) 0.096(8) Uani 0.405(13) 1 d D U P B 2
C56 C 0.7424(18) 0.5566(12) 0.438(2) 0.126(12) Uani 0.405(13) 1 d D U P B 2
H56A H 0.766992 0.534814 0.438228 0.189 Uiso 0.405(13) 1 calc GR . P B 2
H56B H 0.718812 0.546417 0.408992 0.189 Uiso 0.405(13) 1 calc GR . P B 2
H56C H 0.729980 0.559333 0.480913 0.189 Uiso 0.405(13) 1 calc GR . P B 2
C57 C 0.7172(15) 0.6288(17) 0.404(2) 0.106(11) Uani 0.405(13) 1 d D U P B 2
H57A H 0.699992 0.631071 0.443668 0.159 Uiso 0.405(13) 1 calc GR . P B 2
H57B H 0.699111 0.613346 0.372072 0.159 Uiso 0.405(13) 1 calc GR . P B 2
H57C H 0.724681 0.659016 0.389075 0.159 Uiso 0.405(13) 1 calc GR . P B 2
C58 C 0.7841(16) 0.5986(17) 0.3516(17) 0.124(12) Uani 0.405(13) 1 d D U P B 2
H58A H 0.794974 0.628199 0.338526 0.186 Uiso 0.405(13) 1 calc GR . P B 2
H58B H 0.762958 0.587158 0.319844 0.186 Uiso 0.405(13) 1 calc GR . P B 2
H58C H 0.809468 0.577891 0.355446 0.186 Uiso 0.405(13) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.350(5) . ?
U1 O2 2.428(5) . ?
U1 O3 2.315(5) . ?
U1 O3 2.328(5) 15_566 ?
U1 O4 1.779(5) . ?
U1 O5 1.768(5) . ?
U1 N1 2.602(6) . ?
O1 C1 1.284(9) . ?
O2 C25 1.290(9) . ?
O3 O3 2.984(8) 15_566 ?
O3 O3 2.984(8) 12_767 ?
N1 C13 1.304(10) . ?
N1 C20 1.401(10) . ?
N2 C34 1.313(10) . ?
N2 C41 1.420(10) . ?
C1 C2 1.451(11) . ?
C1 C41 1.414(11) 15_566 ?
C2 C3 1.392(11) . ?
C2 C13 1.458(12) . ?
C3 C4 1.385(12) . ?
C4 C5 1.59(4) . ?
C4 C42 1.388(12) 15_566 ?
C4 C43 1.47(4) . ?
C5 C6 1.527(17) . ?
C5 C7 1.542(18) . ?
C5 C8 1.546(17) . ?
C8 C9 1.533(17) . ?
C9 C10 1.535(18) . ?
C9 C11 1.543(17) . ?
C9 C12 1.515(17) . ?
C13 C14 1.499(9) . ?
C19 C14 1.3900 . ?
C19 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C20 C21 1.385(11) . ?
C20 C25 1.428(11) . ?
C21 C22 1.395(12) . ?
C22 C23 1.402(12) . ?
C22 C51 1.530(13) . ?
C23 C24 1.399(12) . ?
C24 C25 1.434(11) . ?
C24 C34 1.421(12) . ?
C27 C51 1.520(15) . ?
C28 C51 1.551(16) . ?
C29 C31 1.548(17) . ?
C29 C51 1.563(15) . ?
C30 C31 1.550(17) . ?
C31 C32 1.528(17) . ?
C31 C33 1.561(17) . ?
C34 C35 1.504(10) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C41 C42 1.389(11) . ?
C43 C44 1.540(18) . ?
C43 C45 1.533(18) . ?
C43 C46 1.543(18) . ?
C46 C47 1.534(18) . ?
C47 C48 1.541(18) . ?
C47 C49 1.548(18) . ?
C47 C50 1.544(19) . ?
C51 C52 1.583(18) . ?
C51 C53 1.538(17) . ?
C51 C54 1.515(17) . ?
C54 C55 1.524(19) . ?
C55 C56 1.539(19) . ?
C55 C57 1.521(19) . ?
C55 C58 1.541(19) . ?

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 127.97(18) . . ?
O1 U1 N1 66.29(19) . . ?
O2 U1 N1 62.08(19) . . ?
O3 U1 O1 158.93(18) . . ?
O3 U1 O1 79.07(18) 15_566 . ?
O3 U1 O2 152.95(18) 15_566 . ?
O3 U1 O2 72.99(18) . . ?
O3 U1 O3 80.0(3) . 15_566 ?
O3 U1 N1 144.66(19) 15_566 . ?
O3 U1 N1 134.78(19) . . ?
O4 U1 O1 89.6(2) . . ?
O4 U1 O2 92.6(2) . . ?
O4 U1 O3 91.7(2) . . ?
O4 U1 O3 87.3(2) . 15_566 ?
O4 U1 N1 85.7(2) . . ?
O5 U1 O1 89.1(2) . . ?
O5 U1 O2 86.9(2) . . ?
O5 U1 O3 90.1(2) . . ?
O5 U1 O3 94.1(2) . 15_566 ?
O5 U1 O4 177.9(2) . . ?
O5 U1 N1 92.2(2) . . ?
C1 O1 U1 120.5(5) . . ?
C25 O2 U1 117.3(5) . . ?
U1 O3 U1 136.8(3) . 12_767 ?
U1 O3 O3 50.19(19) . 15_566 ?
U1 O3 O3 119.6(3) 12_767 15_566 ?
U1 O3 O3 49.83(18) 12_767 12_767 ?
U1 O3 O3 117.7(3) . 12_767 ?
O3 O3 O3 74.28(18) 15_566 12_767 ?
C13 N1 U1 123.6(5) . . ?
C13 N1 C20 124.1(7) . . ?
C20 N1 U1 111.4(5) . . ?
C34 N2 C41 133.3(7) . . ?
O1 C1 C2 122.2(7) . . ?
O1 C1 C41 120.9(7) . 15_566 ?
C41 C1 C2 116.9(7) 15_566 . ?
C1 C2 C13 121.2(7) . . ?
C3 C2 C1 117.3(8) . . ?
C3 C2 C13 121.4(8) . . ?
C4 C3 C2 125.3(8) . . ?
C3 C4 C5 116.9(13) . . ?
C3 C4 C42 116.4(8) . 15_566 ?
C3 C4 C43 123.1(15) . . ?
C42 C4 C5 126.5(13) 15_566 . ?
C42 C4 C43 119.8(15) 15_566 . ?
C6 C5 C4 108(2) . . ?
C6 C5 C7 112(3) . . ?
C6 C5 C8 114(2) . . ?
C7 C5 C4 106(3) . . ?
C7 C5 C8 102(2) . . ?
C8 C5 C4 114(2) . . ?
C9 C8 C5 121(2) . . ?
C8 C9 C10 112(3) . . ?
C8 C9 C11 111(2) . . ?
C10 C9 C11 106(3) . . ?
C12 C9 C8 111.6(18) . . ?
C12 C9 C10 111(2) . . ?
C12 C9 C11 105.3(18) . . ?
N1 C13 C2 121.3(7) . . ?
N1 C13 C14 122.5(7) . . ?
C2 C13 C14 116.2(7) . . ?
C14 C19 C18 120.0 . . ?
C19 C14 C13 118.5(5) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
N1 C20 C25 113.2(7) . . ?
C21 C20 N1 125.7(8) . . ?
C21 C20 C25 120.9(8) . . ?
C20 C21 C22 122.1(8) . . ?
C21 C22 C23 117.5(8) . . ?
C21 C22 C51 121.2(8) . . ?
C23 C22 C51 121.2(8) . . ?
C24 C23 C22 122.6(8) . . ?
C23 C24 C25 119.4(8) . . ?
C23 C24 C34 121.3(8) . . ?
C34 C24 C25 119.2(8) . . ?
O2 C25 C20 118.3(7) . . ?
O2 C25 C24 124.2(7) . . ?
C20 C25 C24 117.4(7) . . ?
C31 C29 C51 125.5(15) . . ?
C29 C31 C30 108.5(17) . . ?
C29 C31 C33 110.2(18) . . ?
C30 C31 C33 105.3(19) . . ?
C32 C31 C29 113.5(18) . . ?
C32 C31 C30 109.5(16) . . ?
C32 C31 C33 109.5(19) . . ?
N2 C34 C24 120.6(8) . . ?
N2 C34 C35 119.9(7) . . ?
C24 C34 C35 119.4(7) . . ?
C40 C35 C34 118.8(6) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 C34 121.1(6) . . ?
C35 C40 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C1 C41 N2 111.5(7) 12_767 . ?
C42 C41 N2 126.8(8) . . ?
C42 C41 C1 121.6(8) . 12_767 ?
C4 C42 C41 121.7(9) 12_767 . ?
C4 C43 C44 111(3) . . ?
C4 C43 C45 115(3) . . ?
C4 C43 C46 108(3) . . ?
C44 C43 C46 109(2) . . ?
C45 C43 C44 100(4) . . ?
C45 C43 C46 113(2) . . ?
C47 C46 C43 123(3) . . ?
C46 C47 C48 111(3) . . ?
C46 C47 C49 99(2) . . ?
C46 C47 C50 118(4) . . ?
C48 C47 C49 104(2) . . ?
C48 C47 C50 116(3) . . ?
C50 C47 C49 106(3) . . ?
C22 C51 C28 110.1(12) . . ?
C22 C51 C29 108.5(10) . . ?
C22 C51 C52 104.1(14) . . ?
C22 C51 C53 114.8(15) . . ?
C27 C51 C22 114.4(10) . . ?
C27 C51 C28 106.7(15) . . ?
C27 C51 C29 108.1(13) . . ?
C28 C51 C29 109.0(15) . . ?
C53 C51 C52 99(2) . . ?
C54 C51 C22 112.5(14) . . ?
C54 C51 C52 106.9(19) . . ?
C54 C51 C53 117.4(19) . . ?
C51 C54 C55 116(2) . . ?
C54 C55 C56 104(3) . . ?
C54 C55 C58 112(3) . . ?
C56 C55 C58 111(3) . . ?
C57 C55 C54 120(3) . . ?
C57 C55 C56 103(4) . . ?
C57 C55 C58 106(3) . . ?

_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_mo_mm389_0m
_database_code_depnum_ccdc_archive 'CCDC 1862464'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1

_chemical_name_common            ?
_chemical_name_systematic        'Compound Name'
_chemical_formula_moiety         'C126 H146 N6 O12 U2, 10(C3 H6 O)'
_chemical_formula_sum            'C156 H206 N6 O22 U2'
_chemical_formula_weight         2993.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0254(19)
_cell_length_b                   16.697(3)
_cell_length_c                   18.000(3)
_cell_angle_alpha                69.218(4)
_cell_angle_beta                 72.211(4)
_cell_angle_gamma                83.081(4)
_cell_volume                     3752.3(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.528
_shelx_estimated_absorpt_T_min   0.386
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0797 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.7396. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_preparation       
'Monomer mixed with the appropiate amount of uranyl acetate in EtOH and refluxed.'
_exptl_crystal_recrystallization_method 
'Slow evaporation with water and acetone'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64659
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.841
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16470
_reflns_number_total             19157
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         8.273
_refine_diff_density_min         -2.776
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         19157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+31.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10A,H10B} of C10, {H31A,H31B} of C31, {H58A,H58B} of C58,
   All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H8A,H8B} of C8
2. Uiso/Uaniso restraints and constraints
Uanis(C81) = Uanis(C79) = Uanis(C80)
Uanis(C82) = Uanis(C83) = Uanis(C84)
Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C42) = Uanis(C41) = Uanis(C40) =
Uanis(C39)
Uanis(C6) = Uanis(C15) = Uanis(N1)
Uanis(C17) = Uanis(C16) = Uanis(C21)
3. Others
 Fixed Sof: C37(0.5) C42(0.5) H42(0.5) C41(0.5) H41(0.5) C40(0.5) H40(0.5)
 C39(0.5) H39(0.5) C38(0.5) H38(0.5) C43(0.5) C48(0.5) H48(0.5) C47(0.5)
 H47(0.5) C46(0.5) H46(0.5) C45(0.5) H45(0.5) C44(0.5) H44(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C31(H31A,H31B), C58(H58A,H58B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C3(H3A), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C26(H26), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38),
  C48(H48), C47(H47), C46(H46), C45(H45), C44(H44), C52(H52), C54(H54),
 C65(H65), C66(H66), C67(H67), C68(H68), C69(H69)
4.c Fitted hexagon refined as free rotating group:
 C37(C42,C41,C40,C39,C38), C43(C48,C47,C46,C45,C44)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,
 H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;

# start Validation Reply Form
_vrf_PLAT971_mo_mm389_0m         
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From U1              9.35 eA-3  
RESPONSE: Due to large diffuse electron density around the uranium
;
# end Validation Reply Form

_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 0.57174(2) 0.59850(2) 0.41266(2) 0.01250(6) Uani 1 1 d . . . . .
O1 O 0.5011(3) 0.7313(2) 0.4091(2) 0.0147(7) Uani 1 1 d . . . . .
O2 O 0.7243(3) 0.5553(2) 0.3261(2) 0.0142(7) Uani 1 1 d . . . . .
O3 O 0.7310(3) 0.3371(2) 0.4512(2) 0.0166(7) Uani 1 1 d . . . . .
O4 O 0.5678(3) 0.4493(2) 0.4713(2) 0.0149(7) Uani 1 1 d . . . . .
O5 O 0.6441(3) 0.6076(2) 0.4758(2) 0.0154(7) Uani 1 1 d . . . . .
O6 O 0.5060(3) 0.5973(2) 0.3425(2) 0.0167(7) Uani 1 1 d . . . . .
N1 N 0.6777(3) 0.7222(3) 0.2936(3) 0.0123(5) Uani 1 1 d . . . . .
N2 N 0.8549(3) 0.4356(3) 0.3131(3) 0.0145(8) Uani 1 1 d . . . . .
H2 H 0.794620 0.456267 0.330165 0.017 Uiso 1 1 calc R . . . .
N3 N 0.3269(3) 0.8083(3) 0.4487(3) 0.0156(8) Uani 1 1 d . . . . .
H3 H 0.335570 0.753311 0.473669 0.019 Uiso 1 1 calc R . . . .
C1 C 0.4797(4) 0.7953(3) 0.3490(3) 0.0147(9) Uani 1 1 d . . . . .
C2 C 0.3881(4) 0.8409(3) 0.3660(3) 0.0143(9) Uani 1 1 d . . . . .
C3 C 0.3569(4) 0.9062(3) 0.3049(3) 0.0171(10) Uani 1 1 d . . . . .
H3A H 0.293790 0.933467 0.318891 0.021 Uiso 1 1 calc R . . . .
C4 C 0.4171(4) 0.9322(3) 0.2231(3) 0.0162(10) Uani 1 1 d . . . . .
C5 C 0.5098(4) 0.8915(3) 0.2063(3) 0.0173(10) Uani 1 1 d . . . . .
H5 H 0.552534 0.909903 0.151233 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5437(3) 0.8244(3) 0.2668(3) 0.0123(5) Uani 1 1 d . . . . .
C7 C 0.3805(4) 1.0006(4) 0.1540(3) 0.0202(11) Uani 1 1 d . . . . .
C8 C 0.2755(5) 1.0352(4) 0.1874(4) 0.0262(12) Uani 1 1 d . . . . .
H8A H 0.226(6) 0.990(5) 0.207(5) 0.039 Uiso 1 1 d R . . . .
H8B H 0.258(6) 1.084(5) 0.143(5) 0.039 Uiso 1 1 d R . . . .
C9 C 0.3722(5) 0.9551(4) 0.0950(4) 0.0268(13) Uani 1 1 d . . . . .
H9A H 0.438283 0.933338 0.071359 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.347168 0.995863 0.050255 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.325727 0.907263 0.125920 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.4568(5) 1.0741(4) 0.1016(4) 0.0265(12) Uani 1 1 d . . . . .
H10A H 0.521243 1.046295 0.081551 0.032 Uiso 1 1 calc R . . . .
H10B H 0.434328 1.107190 0.052128 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4815(5) 1.1403(4) 0.1344(4) 0.0308(14) Uani 1 1 d . . . . .
C12 C 0.5132(5) 1.0987(5) 0.2138(4) 0.0338(14) Uani 1 1 d . . . . .
H12A H 0.457739 1.065029 0.257747 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.530852 1.143260 0.230688 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.571323 1.060963 0.203792 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.5739(6) 1.1892(5) 0.0664(5) 0.0435(18) Uani 1 1 d . . . . .
H13A H 0.629134 1.148497 0.057820 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.594504 1.231944 0.083956 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.556121 1.217877 0.014446 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.3971(6) 1.2053(5) 0.1461(6) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.372893 1.227126 0.096835 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.422133 1.252975 0.154356 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.342082 1.177716 0.194722 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.6447(3) 0.7897(3) 0.2445(3) 0.0123(5) Uani 1 1 d . . . . .
C16 C 0.7103(4) 0.8335(3) 0.1577(3) 0.0177(6) Uani 1 1 d . . . . .
C17 C 0.7482(4) 0.9159(3) 0.1322(3) 0.0177(6) Uani 1 1 d . . . . .
H17 H 0.731975 0.947256 0.169405 0.021 Uiso 1 1 calc R . . . .
C18 C 0.8098(4) 0.9516(4) 0.0519(4) 0.0230(12) Uani 1 1 d . . . . .
H18 H 0.836109 1.007153 0.034688 0.028 Uiso 1 1 calc R . . . .
C19 C 0.8329(4) 0.9069(4) -0.0026(4) 0.0246(12) Uani 1 1 d . . . . .
H19 H 0.875768 0.931328 -0.056963 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7932(5) 0.8252(4) 0.0219(4) 0.0238(12) Uani 1 1 d . . . . .
H20 H 0.807353 0.794999 -0.016220 0.029 Uiso 1 1 calc R . . . .
C21 C 0.7330(4) 0.7890(3) 0.1022(3) 0.0177(6) Uani 1 1 d . . . . .
H21 H 0.707056 0.733297 0.119434 0.021 Uiso 1 1 calc R . . . .
C22 C 0.8001(4) 0.6082(3) 0.2904(3) 0.0126(9) Uani 1 1 d . . . . .
C23 C 0.7822(4) 0.6974(3) 0.2737(3) 0.0132(9) Uani 1 1 d . . . . .
C24 C 0.8594(4) 0.7534(3) 0.2498(3) 0.0134(9) Uani 1 1 d . . . . .
H24 H 0.844194 0.812156 0.243063 0.016 Uiso 1 1 calc R . . . .
C25 C 0.9609(4) 0.7253(3) 0.2349(3) 0.0156(10) Uani 1 1 d . . . . .
C26 C 0.9802(4) 0.6407(3) 0.2407(3) 0.0142(9) Uani 1 1 d . . . . .
H26 H 1.047840 0.621782 0.226322 0.017 Uiso 1 1 calc R . . . .
C27 C 0.9025(4) 0.5808(3) 0.2672(3) 0.0130(9) Uani 1 1 d . . . . .
C28 C 1.0433(4) 0.7886(3) 0.2148(4) 0.0188(10) Uani 1 1 d . . . . .
C29 C 1.0393(5) 0.8624(4) 0.1347(4) 0.0325(14) Uani 1 1 d . . . . .
H29A H 1.042480 0.838825 0.091274 0.049 Uiso 1 1 calc GR . . . .
H29B H 1.096155 0.900264 0.116772 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.976593 0.894961 0.145131 0.049 Uiso 1 1 calc GR . . . .
C30 C 1.1468(5) 0.7472(4) 0.2014(5) 0.0343(15) Uani 1 1 d . . . . .
H30A H 1.147514 0.695361 0.248993 0.051 Uiso 1 1 calc GR . . . .
H30B H 1.196221 0.787487 0.195382 0.051 Uiso 1 1 calc GR . . . .
H30C H 1.163478 0.731949 0.151011 0.051 Uiso 1 1 calc GR . . . .
C31 C 1.0200(5) 0.8328(4) 0.2824(4) 0.0288(13) Uani 1 1 d . . . . .
H31A H 1.067350 0.880730 0.260095 0.035 Uiso 1 1 calc R . . . .
H31B H 0.952343 0.858877 0.285426 0.035 Uiso 1 1 calc R . . . .
C32 C 1.0224(5) 0.7845(4) 0.3726(4) 0.0288(13) Uani 1 1 d . . . . .
C33 C 0.9714(7) 0.8455(5) 0.4212(6) 0.0461(19) Uani 1 1 d . . . . .
H33A H 1.002017 0.902109 0.392264 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.979873 0.822506 0.477006 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.899794 0.850693 0.425016 0.069 Uiso 1 1 calc GR . . . .
C34 C 1.1290(6) 0.7695(5) 0.3803(6) 0.0455(19) Uani 1 1 d . . . . .
H34A H 1.163423 0.727879 0.353654 0.068 Uiso 1 1 calc GR . . . .
H34B H 1.126956 0.747320 0.439005 0.068 Uiso 1 1 calc GR . . . .
H34C H 1.165210 0.823709 0.353192 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.9658(5) 0.7002(4) 0.4135(4) 0.0315(14) Uani 1 1 d . . . . .
H35A H 0.898353 0.709861 0.406417 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.961064 0.678236 0.472762 0.047 Uiso 1 1 calc GR . . . .
H35C H 1.001700 0.658352 0.387706 0.047 Uiso 1 1 calc GR . . . .
C36 C 0.9275(4) 0.4924(3) 0.2766(3) 0.0167(8) Uani 1 1 d . . . . .
C37 C 1.0342(8) 0.4676(12) 0.2433(8) 0.0167(8) Uani 0.5 1 d . . P A 1
C42 C 1.0838(9) 0.4128(11) 0.2985(6) 0.0167(8) Uani 0.5 1 d G . P A 1
H42 H 1.050738 0.393151 0.356210 0.020 Uiso 0.5 1 calc R . P A 1
C41 C 1.1818(8) 0.3867(7) 0.2692(5) 0.0167(8) Uani 0.5 1 d G . P A 1
H41 H 1.215688 0.349223 0.306957 0.020 Uiso 0.5 1 calc R . P A 1
C40 C 1.2302(6) 0.4154(6) 0.1848(6) 0.0167(8) Uani 0.5 1 d G . P A 1
H40 H 1.297159 0.397589 0.164791 0.020 Uiso 0.5 1 calc R . P A 1
C39 C 1.1806(8) 0.4702(7) 0.1296(5) 0.0167(8) Uani 0.5 1 d G . P A 1
H39 H 1.213682 0.489884 0.071877 0.020 Uiso 0.5 1 calc R . P A 1
C38 C 1.0826(8) 0.4963(10) 0.1589(8) 0.0167(8) Uani 0.5 1 d G . P A 1
H38 H 1.048731 0.533813 0.121129 0.020 Uiso 0.5 1 calc R . P A 1
C43 C 1.0325(8) 0.4594(12) 0.2559(8) 0.022(3) Uani 0.5 1 d . . P A 2
C48 C 1.0714(9) 0.4060(10) 0.3191(6) 0.028(3) Uani 0.5 1 d G . P A 2
H48 H 1.030798 0.389784 0.374978 0.033 Uiso 0.5 1 calc R . P A 2
C47 C 1.1698(9) 0.3764(7) 0.3007(6) 0.031(3) Uani 0.5 1 d G . P A 2
H47 H 1.196484 0.339945 0.343920 0.037 Uiso 0.5 1 calc R . P A 2
C46 C 1.2293(7) 0.4001(7) 0.2190(7) 0.032(3) Uani 0.5 1 d G . P A 2
H46 H 1.296559 0.379912 0.206368 0.038 Uiso 0.5 1 calc R . P A 2
C45 C 1.1903(8) 0.4535(8) 0.1557(5) 0.039(4) Uani 0.5 1 d G . P A 2
H45 H 1.230950 0.469719 0.099872 0.047 Uiso 0.5 1 calc R . P A 2
C44 C 1.0919(9) 0.4831(10) 0.1742(7) 0.039(4) Uani 0.5 1 d G . P A 2
H44 H 1.065264 0.519559 0.130928 0.046 Uiso 0.5 1 calc R . P A 2
C49 C 0.8606(4) 0.3463(3) 0.3284(3) 0.0153(10) Uani 1 1 d . . . . .
C50 C 0.7921(4) 0.2980(3) 0.4050(3) 0.0147(9) Uani 1 1 d . . . . .
C51 C 0.8000(4) 0.2069(3) 0.4254(3) 0.0151(9) Uani 1 1 d . . . . .
C52 C 0.8636(4) 0.1703(3) 0.3669(3) 0.0155(9) Uani 1 1 d . . . . .
H52 H 0.867085 0.109755 0.381438 0.019 Uiso 1 1 calc R . . . .
C53 C 0.9204(4) 0.2194(3) 0.2903(3) 0.0174(10) Uani 1 1 d . . . . .
C54 C 0.9185(4) 0.3087(3) 0.2726(3) 0.0167(10) Uani 1 1 d . . . . .
H54 H 0.958209 0.343914 0.220569 0.020 Uiso 1 1 calc R . . . .
C55 C 0.9857(4) 0.1836(4) 0.2235(3) 0.0193(10) Uani 1 1 d . . . . .
C56 C 0.9838(5) 0.0855(4) 0.2538(4) 0.0238(12) Uani 1 1 d . . . . .
H56A H 1.014758 0.062214 0.299240 0.036 Uiso 1 1 calc GR . . . .
H56B H 1.021010 0.064985 0.208089 0.036 Uiso 1 1 calc GR . . . .
H56C H 0.914253 0.066429 0.273424 0.036 Uiso 1 1 calc GR . . . .
C57 C 1.0957(4) 0.2102(4) 0.2049(4) 0.0244(12) Uani 1 1 d . . . . .
H57A H 1.099531 0.272816 0.184858 0.037 Uiso 1 1 calc GR . . . .
H57B H 1.139777 0.188002 0.162426 0.037 Uiso 1 1 calc GR . . . .
H57C H 1.116843 0.186492 0.255632 0.037 Uiso 1 1 calc GR . . . .
C58 C 0.9588(4) 0.2255(4) 0.1402(4) 0.0218(11) Uani 1 1 d . . . . .
H58A H 0.963380 0.288141 0.125743 0.026 Uiso 1 1 calc R . . . .
H58B H 1.013251 0.209115 0.097842 0.026 Uiso 1 1 calc R . . . .
C59 C 0.8594(5) 0.2100(4) 0.1273(4) 0.0266(12) Uani 1 1 d . . . . .
C60 C 0.8549(6) 0.2779(5) 0.0436(5) 0.0407(17) Uani 1 1 d . . . . .
H60A H 0.849702 0.335220 0.047959 0.061 Uiso 1 1 calc GR . . . .
H60B H 0.796237 0.267854 0.029429 0.061 Uiso 1 1 calc GR . . . .
H60C H 0.915767 0.273735 0.000225 0.061 Uiso 1 1 calc GR . . . .
C61 C 0.7670(5) 0.2232(6) 0.1948(5) 0.0396(17) Uani 1 1 d . . . . .
H61A H 0.765166 0.177654 0.247705 0.059 Uiso 1 1 calc GR . . . .
H61B H 0.706220 0.221329 0.179526 0.059 Uiso 1 1 calc GR . . . .
H61C H 0.770845 0.278941 0.200353 0.059 Uiso 1 1 calc GR . . . .
C62 C 0.8552(6) 0.1219(5) 0.1203(5) 0.0377(16) Uani 1 1 d . . . . .
H62A H 0.917377 0.111168 0.081460 0.057 Uiso 1 1 calc GR . . . .
H62B H 0.798233 0.120432 0.100050 0.057 Uiso 1 1 calc GR . . . .
H62C H 0.847272 0.077758 0.174860 0.057 Uiso 1 1 calc GR . . . .
C63 C 0.2593(4) 0.8462(3) 0.4943(3) 0.0143(9) Uani 1 1 d . . . . .
C64 C 0.2443(4) 0.9403(3) 0.4654(3) 0.0154(9) Uani 1 1 d . . . . .
C65 C 0.1520(4) 0.9762(4) 0.4560(4) 0.0196(10) Uani 1 1 d . . . . .
H65 H 0.096339 0.940198 0.472451 0.024 Uiso 1 1 calc R . . . .
C66 C 0.1410(5) 1.0645(4) 0.4226(4) 0.0258(12) Uani 1 1 d . . . . .
H66 H 0.078242 1.088997 0.415466 0.031 Uiso 1 1 calc R . . . .
C67 C 0.2215(5) 1.1163(4) 0.4000(4) 0.0291(13) Uani 1 1 d . . . . .
H67 H 0.214305 1.176624 0.376520 0.035 Uiso 1 1 calc R . . . .
C68 C 0.3134(5) 1.0814(4) 0.4111(4) 0.0261(12) Uani 1 1 d . . . . .
H68 H 0.368208 1.117753 0.396490 0.031 Uiso 1 1 calc R . . . .
C69 C 0.3246(4) 0.9935(3) 0.4436(4) 0.0208(11) Uani 1 1 d . . . . .
H69 H 0.387308 0.969367 0.451166 0.025 Uiso 1 1 calc R . . . .
O7 O 0.7689(4) 0.9353(4) 0.3094(4) 0.0464(13) Uani 1 1 d . . . . .
C70 C 0.6979(5) 0.9114(5) 0.3700(5) 0.0355(15) Uani 1 1 d . . . . .
C71 C 0.6095(7) 0.9687(7) 0.3874(6) 0.055(2) Uani 1 1 d . . . . .
H71A H 0.631768 1.028076 0.366961 0.082 Uiso 1 1 calc GR . . . .
H71B H 0.577411 0.951242 0.447200 0.082 Uiso 1 1 calc GR . . . .
H71C H 0.561457 0.964439 0.359265 0.082 Uiso 1 1 calc GR . . . .
C72 C 0.6891(6) 0.8218(5) 0.4303(5) 0.0374(16) Uani 1 1 d . . . . .
H72A H 0.745352 0.786919 0.410015 0.056 Uiso 1 1 calc GR . . . .
H72B H 0.625989 0.797376 0.436098 0.056 Uiso 1 1 calc GR . . . .
H72C H 0.690055 0.822552 0.484256 0.056 Uiso 1 1 calc GR . . . .
O8 O 0.5801(7) 0.6405(6) 0.0711(6) 0.086(3) Uani 1 1 d . . . . .
C73 C 0.4927(9) 0.6427(6) 0.1119(7) 0.058(2) Uani 1 1 d . . . . .
C74 C 0.4596(8) 0.7047(7) 0.1564(6) 0.058(2) Uani 1 1 d . . . . .
H74A H 0.462703 0.677555 0.213682 0.087 Uiso 1 1 calc GR . . . .
H74B H 0.390572 0.723186 0.156406 0.087 Uiso 1 1 calc GR . . . .
H74C H 0.503451 0.754491 0.128823 0.087 Uiso 1 1 calc GR . . . .
C75 C 0.4137(13) 0.5861(9) 0.1171(10) 0.110(6) Uani 1 1 d . . . . .
H75A H 0.367714 0.620579 0.086157 0.165 Uiso 1 1 calc GR . . . .
H75B H 0.376257 0.559096 0.175283 0.165 Uiso 1 1 calc GR . . . .
H75C H 0.445475 0.541673 0.093408 0.165 Uiso 1 1 calc GR . . . .
O9 O 1.1215(4) 0.5375(4) 0.3779(3) 0.0405(12) Uani 1 1 d . . . . .
C76 C 1.1751(5) 0.5385(4) 0.4199(4) 0.0300(13) Uani 1 1 d . . . . .
C77 C 1.2825(6) 0.5686(6) 0.3821(5) 0.047(2) Uani 1 1 d . . . . .
H77A H 1.327630 0.521255 0.400814 0.070 Uiso 1 1 calc GR . . . .
H77B H 1.290786 0.616157 0.399423 0.070 Uiso 1 1 calc GR . . . .
H77C H 1.298611 0.587978 0.321527 0.070 Uiso 1 1 calc GR . . . .
C78 C 1.1390(5) 0.5142(5) 0.5114(4) 0.0324(14) Uani 1 1 d . . . . .
H78A H 1.067140 0.502319 0.530184 0.049 Uiso 1 1 calc GR . . . .
H78B H 1.150570 0.561267 0.527983 0.049 Uiso 1 1 calc GR . . . .
H78C H 1.175274 0.462808 0.536634 0.049 Uiso 1 1 calc GR . . . .
O10 O 0.8988(5) 0.4527(4) 0.1015(4) 0.0546(16) Uani 1 1 d . . . . .
C79 C 0.8369(7) 0.5096(5) 0.0996(5) 0.0461(11) Uani 1 1 d . . . . .
C80 C 0.8624(7) 0.5982(5) 0.0414(5) 0.0461(11) Uani 1 1 d . . . . .
H80A H 0.871571 0.633801 0.071716 0.069 Uiso 1 1 calc GR . . . .
H80B H 0.807945 0.622254 0.016078 0.069 Uiso 1 1 calc GR . . . .
H80C H 0.924450 0.596922 -0.002057 0.069 Uiso 1 1 calc GR . . . .
C81 C 0.7320(7) 0.4942(5) 0.1567(5) 0.0461(11) Uani 1 1 d . . . . .
H81A H 0.728018 0.436476 0.197745 0.069 Uiso 1 1 calc GR . . . .
H81B H 0.685047 0.499673 0.124474 0.069 Uiso 1 1 calc GR . . . .
H81C H 0.714562 0.536551 0.185203 0.069 Uiso 1 1 calc GR . . . .
O11 O 0.4026(5) 0.2746(4) 0.3387(5) 0.0557(17) Uani 1 1 d . . . . .
C82 C 0.4673(7) 0.3102(6) 0.3448(5) 0.0457(11) Uani 1 1 d . . . . .
C83 C 0.4700(7) 0.4056(5) 0.3162(5) 0.0457(11) Uani 1 1 d . . . . .
H83A H 0.525976 0.426184 0.266077 0.069 Uiso 1 1 calc GR . . . .
H83B H 0.478758 0.423827 0.359769 0.069 Uiso 1 1 calc GR . . . .
H83C H 0.407008 0.429503 0.303893 0.069 Uiso 1 1 calc GR . . . .
C84 C 0.5473(7) 0.2616(6) 0.3829(5) 0.0457(11) Uani 1 1 d . . . . .
H84A H 0.540035 0.272026 0.434667 0.069 Uiso 1 1 calc GR . . . .
H84B H 0.613239 0.280786 0.344460 0.069 Uiso 1 1 calc GR . . . .
H84C H 0.540909 0.200224 0.394629 0.069 Uiso 1 1 calc GR . . . .


_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 U1 3.8916(6) 2_666 ?
U1 O1 2.304(3) . ?
U1 O2 2.433(4) . ?
U1 O4 2.335(4) . ?
U1 O4 2.350(3) 2_666 ?
U1 O5 1.790(4) . ?
U1 O6 1.782(4) . ?
U1 N1 2.592(4) . ?
O1 C1 1.305(6) . ?
O2 C22 1.315(6) . ?
O3 C50 1.292(6) . ?
O4 O4 2.610(7) 2_666 ?
N1 C15 1.298(6) . ?
N1 C23 1.444(6) . ?
N2 H2 0.8800 . ?
N2 C36 1.323(7) . ?
N2 C49 1.414(6) . ?
N3 H3 0.8800 . ?
N3 C2 1.416(7) . ?
N3 C63 1.312(6) . ?
C1 C2 1.419(7) . ?
C1 C6 1.420(7) . ?
C2 C3 1.384(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.394(7) . ?
C4 C5 1.392(7) . ?
C4 C7 1.535(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(7) . ?
C6 C15 1.457(6) . ?
C7 C8 1.538(8) . ?
C7 C9 1.546(8) . ?
C7 C10 1.555(8) . ?
C8 H8A 0.97(9) . ?
C8 H8B 0.99(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.539(10) . ?
C11 C12 1.526(10) . ?
C11 C13 1.556(10) . ?
C11 C14 1.525(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(7) . ?
C16 C17 1.402(8) . ?
C16 C21 1.387(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(7) . ?
C22 C27 1.435(7) . ?
C23 C24 1.380(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(7) . ?
C25 C26 1.379(7) . ?
C25 C28 1.533(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.422(7) . ?
C27 C36 1.437(7) . ?
C28 C29 1.541(8) . ?
C28 C30 1.519(8) . ?
C28 C31 1.570(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.545(9) . ?
C32 C33 1.546(10) . ?
C32 C34 1.527(9) . ?
C32 C35 1.526(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.499(9) . ?
C36 C43 1.491(9) . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C49 C50 1.436(7) . ?
C49 C54 1.375(7) . ?
C50 C51 1.431(7) . ?
C51 C52 1.423(7) . ?
C51 C63 1.449(7) 2_666 ?
C52 H52 0.9500 . ?
C52 C53 1.375(8) . ?
C53 C54 1.408(7) . ?
C53 C55 1.533(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.533(8) . ?
C55 C57 1.560(8) . ?
C55 C58 1.555(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.547(8) . ?
C59 C60 1.545(10) . ?
C59 C61 1.537(9) . ?
C59 C62 1.530(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.480(7) . ?
C64 C65 1.392(7) . ?
C64 C69 1.392(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(8) . ?
C69 H69 0.9500 . ?
O7 C70 1.210(9) . ?
C70 C71 1.497(11) . ?
C70 C72 1.497(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O8 C73 1.226(13) . ?
C73 C74 1.474(15) . ?
C73 C75 1.502(15) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O9 C76 1.223(8) . ?
C76 C77 1.516(10) . ?
C76 C78 1.484(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O10 C79 1.205(10) . ?
C79 C80 1.488(12) . ?
C79 C81 1.507(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O11 C82 1.195(10) . ?
C82 C83 1.491(12) . ?
C82 C84 1.498(12) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U1 116.55(9) . 2_666 ?
O1 U1 O2 131.90(12) . . ?
O1 U1 O4 82.84(12) . 2_666 ?
O1 U1 O4 150.50(13) . . ?
O1 U1 N1 67.56(13) . . ?
O2 U1 U1 111.55(8) . 2_666 ?
O2 U1 N1 64.34(12) . . ?
O4 U1 U1 33.72(9) 2_666 2_666 ?
O4 U1 U1 33.97(9) . 2_666 ?
O4 U1 O2 145.25(12) 2_666 . ?
O4 U1 O2 77.60(12) . . ?
O4 U1 O4 67.69(14) . 2_666 ?
O4 U1 N1 150.37(12) 2_666 . ?
O4 U1 N1 141.93(12) . . ?
O5 U1 U1 92.36(11) . 2_666 ?
O5 U1 O1 89.49(15) . . ?
O5 U1 O2 88.34(14) . . ?
O5 U1 O4 92.46(15) . . ?
O5 U1 O4 91.47(15) . 2_666 ?
O5 U1 N1 87.11(15) . . ?
O6 U1 U1 92.79(12) . 2_666 ?
O6 U1 O1 88.38(15) . . ?
O6 U1 O2 89.57(15) . . ?
O6 U1 O4 91.71(15) . . ?
O6 U1 O4 92.93(15) . 2_666 ?
O6 U1 O5 174.84(16) . . ?
O6 U1 N1 87.73(15) . . ?
N1 U1 U1 175.86(9) . 2_666 ?
C1 O1 U1 131.3(3) . . ?
C22 O2 U1 118.4(3) . . ?
U1 O4 U1 112.31(14) . 2_666 ?
U1 O4 O4 55.88(13) 2_666 2_666 ?
U1 O4 O4 56.43(13) . 2_666 ?
C15 N1 U1 126.9(3) . . ?
C15 N1 C23 120.9(4) . . ?
C23 N1 U1 110.5(3) . . ?
C36 N2 H2 115.5 . . ?
C36 N2 C49 129.0(4) . . ?
C49 N2 H2 115.5 . . ?
C2 N3 H3 114.5 . . ?
C63 N3 H3 114.5 . . ?
C63 N3 C2 131.0(4) . . ?
O1 C1 C2 118.9(5) . . ?
O1 C1 C6 124.2(4) . . ?
C2 C1 C6 116.9(4) . . ?
N3 C2 C1 114.4(4) . . ?
C3 C2 N3 122.7(4) . . ?
C3 C2 C1 122.6(5) . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C7 121.1(4) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C7 121.5(5) . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.5(5) . . ?
C6 C5 H5 118.2 . . ?
C1 C6 C15 121.7(4) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C15 119.5(4) . . ?
C4 C7 C8 112.0(5) . . ?
C4 C7 C9 106.2(5) . . ?
C4 C7 C10 112.5(5) . . ?
C8 C7 C9 107.2(5) . . ?
C8 C7 C10 111.8(5) . . ?
C9 C7 C10 106.8(5) . . ?
C7 C8 H8A 110(5) . . ?
C7 C8 H8B 110(5) . . ?
H8A C8 H8B 109(7) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 106.3 . . ?
C7 C10 H10B 106.3 . . ?
H10A C10 H10B 106.4 . . ?
C11 C10 C7 124.2(5) . . ?
C11 C10 H10A 106.3 . . ?
C11 C10 H10B 106.3 . . ?
C10 C11 C13 105.2(6) . . ?
C12 C11 C10 112.6(5) . . ?
C12 C11 C13 106.9(6) . . ?
C14 C11 C10 113.2(6) . . ?
C14 C11 C12 110.4(6) . . ?
C14 C11 C13 108.1(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 123.1(4) . . ?
N1 C15 C16 120.0(4) . . ?
C6 C15 C16 116.8(4) . . ?
C17 C16 C15 122.7(5) . . ?
C21 C16 C15 117.7(5) . . ?
C21 C16 C17 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 120.6(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O2 C22 C23 119.7(4) . . ?
O2 C22 C27 123.5(4) . . ?
C23 C22 C27 116.8(4) . . ?
C22 C23 N1 114.6(4) . . ?
C24 C23 N1 123.5(4) . . ?
C24 C23 C22 121.5(4) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(5) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 119.5(5) . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 C28 123.0(5) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.3(5) . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C36 120.7(4) . . ?
C26 C27 C22 119.4(4) . . ?
C26 C27 C36 119.7(4) . . ?
C25 C28 C29 107.7(5) . . ?
C25 C28 C31 110.7(5) . . ?
C29 C28 C31 104.4(5) . . ?
C30 C28 C25 112.1(5) . . ?
C30 C28 C29 108.7(5) . . ?
C30 C28 C31 112.7(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 106.5 . . ?
C28 C31 H31B 106.5 . . ?
H31A C31 H31B 106.5 . . ?
C32 C31 C28 123.3(5) . . ?
C32 C31 H31A 106.5 . . ?
C32 C31 H31B 106.5 . . ?
C31 C32 C33 105.5(6) . . ?
C34 C32 C31 112.2(6) . . ?
C34 C32 C33 106.2(6) . . ?
C34 C32 C35 109.9(6) . . ?
C35 C32 C31 114.2(5) . . ?
C35 C32 C33 108.3(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C27 118.6(5) . . ?
N2 C36 C37 122.1(9) . . ?
N2 C36 C43 117.6(9) . . ?
C27 C36 C37 119.2(9) . . ?
C27 C36 C43 123.4(9) . . ?
C42 C37 C36 118.7(9) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 C36 121.3(9) . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C48 C43 C36 119.5(9) . . ?
C48 C43 C44 120.0 . . ?
C44 C43 C36 120.5(9) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
N2 C49 C50 113.7(4) . . ?
C54 C49 N2 124.0(5) . . ?
C54 C49 C50 122.1(5) . . ?
O3 C50 C49 120.0(4) . . ?
O3 C50 C51 124.6(5) . . ?
C51 C50 C49 115.4(4) . . ?
C50 C51 C63 118.4(5) . 2_666 ?
C52 C51 C50 120.1(5) . . ?
C52 C51 C63 121.5(5) . 2_666 ?
C51 C52 H52 118.7 . . ?
C53 C52 C51 122.5(5) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C54 117.4(5) . . ?
C52 C53 C55 124.6(5) . . ?
C54 C53 C55 118.0(5) . . ?
C49 C54 C53 121.8(5) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C53 C55 C56 111.6(5) . . ?
C53 C55 C57 107.2(5) . . ?
C53 C55 C58 111.8(4) . . ?
C56 C55 C57 107.5(5) . . ?
C56 C55 C58 112.8(5) . . ?
C58 C55 C57 105.5(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 106.4 . . ?
C55 C58 H58B 106.4 . . ?
H58A C58 H58B 106.5 . . ?
C59 C58 C55 123.7(5) . . ?
C59 C58 H58A 106.4 . . ?
C59 C58 H58B 106.4 . . ?
C60 C59 C58 105.7(5) . . ?
C61 C59 C58 112.6(5) . . ?
C61 C59 C60 108.0(6) . . ?
C62 C59 C58 113.1(5) . . ?
C62 C59 C60 107.4(6) . . ?
C62 C59 C61 109.6(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N3 C63 C51 118.0(4) . 2_666 ?
N3 C63 C64 121.3(5) . . ?
C51 C63 C64 120.7(4) 2_666 . ?
C65 C64 C63 120.8(5) . . ?
C69 C64 C63 119.5(5) . . ?
C69 C64 C65 119.6(5) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(5) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.6(6) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.8(5) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(6) . . ?
C69 C68 H68 120.2 . . ?
C64 C69 H69 119.9 . . ?
C68 C69 C64 120.2(5) . . ?
C68 C69 H69 119.9 . . ?
O7 C70 C71 121.8(8) . . ?
O7 C70 C72 123.0(7) . . ?
C72 C70 C71 115.1(7) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O8 C73 C74 120.5(10) . . ?
O8 C73 C75 122.8(12) . . ?
C74 C73 C75 116.6(12) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O9 C76 C77 122.5(7) . . ?
O9 C76 C78 122.8(6) . . ?
C78 C76 C77 114.7(6) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O10 C79 C80 120.9(8) . . ?
O10 C79 C81 121.5(8) . . ?
C80 C79 C81 117.6(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O11 C82 C83 120.9(8) . . ?
O11 C82 C84 121.8(8) . . ?
C83 C82 C84 117.3(7) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_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_mm388_sq
_database_code_depnum_ccdc_archive 'CCDC 1862466'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1

# start Validation Reply Form
_vrf_PLAT420_mm388_sq            
;
PROBLEM: D-H Without Acceptor       O5       --H5             Please Check 
RESPONSE: O5 and H5 cannot have a hydrogen bond acceptor based on the location.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        'UO2 4 tBu Ph'
_chemical_formula_moiety         '0.5(C136 H136 N8 O20 U4)'
_chemical_formula_sum            'C68 H68 N4 O10 U2'
_chemical_formula_weight         1577.32
_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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   35.7713(16)
_cell_length_b                   35.7713(16)
_cell_length_c                   28.7439(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     36780(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    3.560
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0755 before and 0.0523 after correction. The Ratio of minimum to maximum transmission is 0.8246. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             12288
_exptl_crystal_preparation       
'Uranyl(VI) acetate in refluxing ethanol with my monomer'
_exptl_crystal_recrystallization_method 
'Vapour diffusion of heptane into 1,2-dichloroethane.'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43768
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5198
_reflns_number_total             8388
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     1293
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+615.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1522
_refine_special_details          
'Used PLATON/SQUEEZE for a disordered solvent molecule. Positional disorder on the arene ring containing C35 was modeled in parts with 50:50 chemical occupancy. The t-Bu groups were modelled in parts with positional constraints.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, H20 of C20, H5A of C5, H3 of C3, H22 of C22, H47A of C47A,
  H48A of C48A, H49A of C49A, H48 of C48, H51 of C51, H39 of C39, H51A of C51A,
  H50 of C50, H49 of C49, H37 of C37, H47 of C47, H50A of C50A, H33 of C33, H32
  of C32, H30 of C30, H34 of C34, H31 of C31
 At 1.5 times of:
  All C(H,H,H) groups, H5 of C0AA
2. Restrained distances
 C43-C41 \\sim C44-C41 \\sim C42-C41
 with sigma of 0.01
 C9-C7 \\sim C8-C7 \\sim C7-C10
 with sigma of 0.01
 C53-C52 \\sim C54-C52 \\sim C55-C52
 with sigma of 0.01
 C52-C25 \\sim C52-C26 \\sim C52-C27
 with sigma of 0.01
 C8-C9 \\sim C9-C10 \\sim C8-C10
 with sigma of 0.01
 C42-C43 \\sim C43-C44 \\sim C44-C42
 with sigma of 0.01
 C25-C26 \\sim C25-C27 \\sim C26-C27
 with sigma of 0.01
 C53-C54 \\sim C54-C55 \\sim C53-C55
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(2)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Fixed Sof: C6(0.5) C5(0.5) H5A(0.5) C4(0.5) C3(0.5) H3(0.5) C2(0.5) C1(0.5)
 C35(0.5) C40(0.5) C39(0.5) H39(0.5) C38(0.5) C37(0.5) H37(0.5) C36(0.5)
 C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5) C50(0.5) H50(0.5)
 C51(0.5) H51(0.5) C46(0.5) C50A(0.5) H50A(0.5) C51A(0.5) H51A(0.5) C46A(0.5)
 C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5) C49A(0.5) H49A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5A), C3(H3), C20(H20), C22(H22), C34(H34), C33(H33), C32(H32),
 C31(H31), C30(H30), C39(H39), C37(H37), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C50A(H50A), C51A(H51A), C47A(H47A), C48A(H48A), C49A(H49A)
6.b Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C2,C1), C20(C19,C18,C23,C22,C21), C29(C34,C33,C32,C31,C30),
 C35(C40,C39,C38,C37,C36), C47(C48,C49,C50,C51,C46), C50A(C51A,C46A,C47A,C48A,
 C49A)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C)
;
_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 0.43355(2) 0.80492(2) 0.37557(2) 0.05284(14) Uani 1 1 d . U . . .
O1 O 0.44753(16) 0.86297(18) 0.4174(2) 0.0592(16) Uani 1 1 d . U . . .
O2 O 0.37815(17) 0.78526(17) 0.3413(2) 0.0583(16) Uani 1 1 d . U . . .
O3 O 0.41871(17) 0.78529(18) 0.4290(2) 0.0648(17) Uani 1 1 d . U . . .
O4 O 0.44677(18) 0.82519(17) 0.3231(2) 0.0618(16) Uani 1 1 d . U . . .
O5 O 0.49531(18) 0.7998(2) 0.4020(3) 0.0654(18) Uani 1 1 d . U . . .
N1 N 0.3801(2) 0.8527(2) 0.3829(3) 0.0600(19) Uani 1 1 d . U . . .
N2 N 0.3524(2) 0.7417(2) 0.2747(3) 0.0571(19) Uani 1 1 d . U . . .
H2 H 0.366965 0.735836 0.298254 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3843(8) 0.8759(6) 0.4243(8) 0.049(5) Uani 0.5 1 d . U P A 1
C5 C 0.3542(6) 0.8895(5) 0.4496(8) 0.062(6) Uani 0.5 1 d G U P A 1
H5A H 0.329394 0.885341 0.438891 0.074 Uiso 0.5 1 calc R . P A 1
C4 C 0.3603(6) 0.9093(5) 0.4905(8) 0.079(6) Uani 0.5 1 d G U P A 1
C3 C 0.3965(7) 0.9155(6) 0.5061(8) 0.062(6) Uani 0.5 1 d G U P A 1
H3 H 0.400668 0.928988 0.534096 0.074 Uiso 0.5 1 calc R . P A 1
C2 C 0.4267(6) 0.9018(8) 0.4809(11) 0.051(5) Uani 0.5 1 d G U P A 1
C1 C 0.4206(7) 0.8820(8) 0.4399(11) 0.056(6) Uani 0.5 1 d G U P A 1
C7 C 0.3248(5) 0.9170(5) 0.5238(6) 0.114(6) Uani 0.694(16) 1 d D U P A 1
C8 C 0.3376(7) 0.9397(6) 0.5667(8) 0.160(10) Uani 0.694(16) 1 d D U P A 1
H8A H 0.352529 0.923727 0.587237 0.240 Uiso 0.694(16) 1 calc GR . P A 1
H8B H 0.315667 0.948907 0.583582 0.240 Uiso 0.694(16) 1 calc GR . P A 1
H8C H 0.352817 0.961009 0.556463 0.240 Uiso 0.694(16) 1 calc GR . P A 1
C9 C 0.3023(6) 0.8827(6) 0.5403(7) 0.137(8) Uani 0.694(16) 1 d D U P A 1
H9A H 0.290045 0.870991 0.513472 0.205 Uiso 0.694(16) 1 calc GR . P A 1
H9B H 0.283347 0.890653 0.562783 0.205 Uiso 0.694(16) 1 calc GR . P A 1
H9C H 0.319211 0.864662 0.554948 0.205 Uiso 0.694(16) 1 calc GR . P A 1
C10 C 0.3000(5) 0.9419(5) 0.4928(8) 0.142(8) Uani 0.694(16) 1 d D U P A 1
H10A H 0.313759 0.964458 0.484106 0.212 Uiso 0.694(16) 1 calc GR . P A 1
H10B H 0.277354 0.948879 0.510014 0.212 Uiso 0.694(16) 1 calc GR . P A 1
H10C H 0.292943 0.928051 0.464720 0.212 Uiso 0.694(16) 1 calc GR . P A 1
C20 C 0.33090(18) 0.85731(12) 0.2728(2) 0.065(3) Uani 1 1 d . U . . .
H20 H 0.325812 0.883370 0.273447 0.078 Uiso 1 1 calc R . . . .
C19 C 0.35018(17) 0.84073(15) 0.30941(19) 0.058(2) Uani 1 1 d G U . . .
C18 C 0.35761(17) 0.80259(16) 0.30853(18) 0.053(2) Uani 1 1 d G U . . .
C23 C 0.34577(18) 0.78104(12) 0.2711(2) 0.057(2) Uani 1 1 d G U . . .
C22 C 0.32649(19) 0.79763(15) 0.23452(18) 0.062(2) Uani 1 1 d G U . . .
H22 H 0.318399 0.782897 0.208928 0.074 Uiso 1 1 calc R . . . .
C21 C 0.31905(19) 0.83576(16) 0.23540(19) 0.068(3) Uani 1 1 d G U . . .
C25 C 0.2988(5) 0.8976(4) 0.1961(7) 0.102(7) Uani 0.588(15) 1 d D U P B 1
H25A H 0.287209 0.907436 0.167789 0.152 Uiso 0.588(15) 1 calc GR . P B 1
H25B H 0.324404 0.907131 0.198725 0.152 Uiso 0.588(15) 1 calc GR . P B 1
H25C H 0.284291 0.905506 0.223294 0.152 Uiso 0.588(15) 1 calc GR . P B 1
C26 C 0.2603(5) 0.8400(5) 0.1826(8) 0.105(8) Uani 0.588(15) 1 d D U P B 1
H26A H 0.259601 0.812709 0.185352 0.157 Uiso 0.588(15) 1 calc GR . P B 1
H26B H 0.253710 0.847259 0.150750 0.157 Uiso 0.588(15) 1 calc GR . P B 1
H26C H 0.242430 0.851075 0.204418 0.157 Uiso 0.588(15) 1 calc GR . P B 1
C27 C 0.3248(6) 0.8450(5) 0.1501(7) 0.108(7) Uani 0.588(15) 1 d D U P B 1
H27A H 0.349388 0.856591 0.154075 0.161 Uiso 0.588(15) 1 calc GR . P B 1
H27B H 0.312808 0.855011 0.122083 0.161 Uiso 0.588(15) 1 calc GR . P B 1
H27C H 0.327653 0.817894 0.147077 0.161 Uiso 0.588(15) 1 calc GR . P B 1
C28 C 0.3417(3) 0.7128(3) 0.2509(3) 0.060(2) Uani 1 1 d . U . . .
C29 C 0.31813(18) 0.71679(19) 0.2093(2) 0.060(2) Uani 1 1 d . U . . .
C34 C 0.33462(16) 0.7196(2) 0.1656(2) 0.086(3) Uani 1 1 d G U . . .
H34 H 0.361079 0.720210 0.162862 0.104 Uiso 1 1 calc R . . . .
C33 C 0.3124(2) 0.7216(2) 0.12603(19) 0.105(4) Uani 1 1 d G U . . .
H33 H 0.323676 0.723532 0.096201 0.126 Uiso 1 1 calc R . . . .
C32 C 0.2737(2) 0.7207(2) 0.1301(2) 0.099(4) Uani 1 1 d G U . . .
H32 H 0.258506 0.722085 0.103012 0.119 Uiso 1 1 calc R . . . .
C31 C 0.25720(16) 0.7179(2) 0.1737(3) 0.094(3) Uani 1 1 d G U . . .
H31 H 0.230738 0.717317 0.176483 0.113 Uiso 1 1 calc R . . . .
C30 C 0.27941(19) 0.71593(19) 0.2133(2) 0.074(3) Uani 1 1 d G U . . .
H30 H 0.268140 0.713995 0.243143 0.088 Uiso 1 1 calc R . . . .
C52 C 0.2997(3) 0.8540(3) 0.1939(4) 0.087(3) Uani 1 1 d D U . . .
C35 C 0.4192(7) 0.8738(8) 0.4435(11) 0.048(5) Uani 0.5 1 d . U P A 2
C40 C 0.3829(8) 0.8651(6) 0.4299(8) 0.058(6) Uani 0.5 1 d G U P A 2
C39 C 0.3529(6) 0.8745(5) 0.4582(8) 0.061(6) Uani 0.5 1 d G U P A 2
H39 H 0.328139 0.868466 0.448870 0.073 Uiso 0.5 1 calc R . P A 2
C38 C 0.3591(7) 0.8927(5) 0.5002(8) 0.071(5) Uani 0.5 1 d G U P A 2
C37 C 0.3953(7) 0.9015(6) 0.5139(8) 0.062(6) Uani 0.5 1 d G U P A 2
H37 H 0.399535 0.913901 0.542627 0.074 Uiso 0.5 1 calc R . P A 2
C36 C 0.4253(6) 0.8920(7) 0.4856(11) 0.058(6) Uani 0.5 1 d G U P A 2
C41 C 0.3247(12) 0.8933(9) 0.5365(13) 0.090(8) Uani 0.306(16) 1 d D U P A 2
C42 C 0.3275(12) 0.8663(11) 0.5735(14) 0.109(12) Uani 0.306(16) 1 d D U P A 2
H42A H 0.346031 0.874821 0.596258 0.164 Uiso 0.306(16) 1 calc GR . P A 2
H42B H 0.335267 0.842150 0.560659 0.164 Uiso 0.306(16) 1 calc GR . P A 2
H42C H 0.303143 0.863622 0.588722 0.164 Uiso 0.306(16) 1 calc GR . P A 2
C43 C 0.2917(12) 0.8865(13) 0.5091(16) 0.112(13) Uani 0.306(16) 1 d D U P A 2
H43A H 0.269441 0.890396 0.528362 0.168 Uiso 0.306(16) 1 calc GR . P A 2
H43B H 0.292037 0.860722 0.497617 0.168 Uiso 0.306(16) 1 calc GR . P A 2
H43C H 0.291206 0.903811 0.482674 0.168 Uiso 0.306(16) 1 calc GR . P A 2
C44 C 0.3244(13) 0.9307(11) 0.5548(18) 0.116(12) Uani 0.306(16) 1 d D U P A 2
H44A H 0.301132 0.934903 0.571970 0.173 Uiso 0.306(16) 1 calc GR . P A 2
H44B H 0.326276 0.948614 0.529198 0.173 Uiso 0.306(16) 1 calc GR . P A 2
H44C H 0.345749 0.933931 0.575873 0.173 Uiso 0.306(16) 1 calc GR . P A 2
C47 C 0.3546(6) 0.9300(8) 0.3557(11) 0.083(6) Uani 0.5 1 d . U P C 1
H47 H 0.380792 0.930907 0.350725 0.099 Uiso 0.5 1 calc R . P C 1
C48 C 0.3347(7) 0.9627(6) 0.3636(10) 0.100(8) Uani 0.5 1 d G U P C 1
H48 H 0.347334 0.986092 0.364038 0.120 Uiso 0.5 1 calc R . P C 1
C49 C 0.2963(7) 0.9614(5) 0.3708(9) 0.095(7) Uani 0.5 1 d G U P C 1
H49 H 0.282696 0.983777 0.376217 0.113 Uiso 0.5 1 calc R . P C 1
C50 C 0.2778(6) 0.9272(6) 0.3701(10) 0.095(7) Uani 0.5 1 d G U P C 1
H50 H 0.251516 0.926279 0.375084 0.113 Uiso 0.5 1 calc R . P C 1
C51 C 0.2976(7) 0.8944(5) 0.3622(12) 0.090(6) Uani 0.5 1 d G U P C 1
H51 H 0.284973 0.871094 0.361771 0.108 Uiso 0.5 1 calc R . P C 1
C46 C 0.3360(7) 0.8958(6) 0.3550(12) 0.073(5) Uani 0.5 1 d G U P C 1
C53 C 0.3172(8) 0.8847(6) 0.1648(9) 0.091(8) Uani 0.412(15) 1 d D U P B 2
H53A H 0.324674 0.905386 0.184989 0.136 Uiso 0.412(15) 1 calc GR . P B 2
H53B H 0.298930 0.893630 0.141869 0.136 Uiso 0.412(15) 1 calc GR . P B 2
H53C H 0.339158 0.874808 0.148565 0.136 Uiso 0.412(15) 1 calc GR . P B 2
C54 C 0.2645(6) 0.8725(6) 0.2160(8) 0.082(7) Uani 0.412(15) 1 d D U P B 2
H54A H 0.250076 0.853590 0.232865 0.123 Uiso 0.412(15) 1 calc GR . P B 2
H54B H 0.248931 0.883398 0.191373 0.123 Uiso 0.412(15) 1 calc GR . P B 2
H54C H 0.272309 0.892229 0.237552 0.123 Uiso 0.412(15) 1 calc GR . P B 2
C55 C 0.2825(7) 0.8262(7) 0.1591(8) 0.078(8) Uani 0.412(15) 1 d D U P B 2
H55A H 0.302440 0.812039 0.143823 0.116 Uiso 0.412(15) 1 calc GR . P B 2
H55B H 0.268023 0.839868 0.135710 0.116 Uiso 0.412(15) 1 calc GR . P B 2
H55C H 0.265945 0.808882 0.175786 0.116 Uiso 0.412(15) 1 calc GR . P B 2
C0AA C 0.3561(3) 0.8629(3) 0.3521(4) 0.064(2) Uani 1 1 d . U . . .
H5 H 0.499(3) 0.791(3) 0.433(4) 0.096 Uiso 1 1 d R . . . .
C50A C 0.2790(6) 0.9412(6) 0.3568(10) 0.097(7) Uani 0.5 1 d . U P C 2
H50A H 0.252574 0.943330 0.359014 0.117 Uiso 0.5 1 calc R . P C 2
C51A C 0.2960(7) 0.9065(5) 0.3620(12) 0.097(6) Uani 0.5 1 d G U P C 2
H51A H 0.281228 0.884949 0.367795 0.117 Uiso 0.5 1 calc R . P C 2
C46A C 0.3347(7) 0.9034(7) 0.3588(13) 0.081(5) Uani 0.5 1 d G U P C 2
C47A C 0.3563(6) 0.9350(9) 0.3503(12) 0.093(7) Uani 0.5 1 d G U P C 2
H47A H 0.382690 0.932836 0.348129 0.112 Uiso 0.5 1 calc R . P C 2
C48A C 0.3393(7) 0.9696(7) 0.3451(9) 0.089(7) Uani 0.5 1 d G U P C 2
H48A H 0.354037 0.991218 0.339348 0.107 Uiso 0.5 1 calc R . P C 2
C49A C 0.3006(8) 0.9728(6) 0.3484(9) 0.104(8) Uani 0.5 1 d G U P C 2
H49A H 0.288979 0.996465 0.344790 0.125 Uiso 0.5 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.452(6) . ?
U1 O2 2.322(6) . ?
U1 O3 1.771(7) . ?
U1 O4 1.740(7) . ?
U1 O5 2.352(7) 28_656 ?
U1 O5 2.344(7) . ?
U1 N1 2.573(8) . ?
O1 C1 1.34(2) . ?
O1 C35 1.32(2) . ?
O2 C18 1.346(7) . ?
N1 C6 1.46(2) . ?
N1 C40 1.42(2) . ?
N1 C0AA 1.287(12) . ?
N2 C23 1.430(8) . ?
N2 C28 1.299(11) . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C7 1.61(3) . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
C2 C28 1.41(2) 19_576 ?
C7 C8 1.546(16) . ?
C7 C9 1.542(16) . ?
C7 C10 1.542(16) . ?
C20 C19 1.3900 . ?
C20 C21 1.3900 . ?
C19 C18 1.3900 . ?
C19 C0AA 1.476(10) . ?
C18 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C21 C52 1.527(12) . ?
C25 C52 1.560(14) . ?
C26 C52 1.529(14) . ?
C27 C52 1.577(14) . ?
C28 C29 1.471(10) . ?
C28 C36 1.51(11) 28_656 ?
C29 C34 1.3900 . ?
C29 C30 1.3900 . ?
C34 C33 1.3900 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C52 C53 1.514(18) . ?
C52 C54 1.558(18) . ?
C52 C55 1.538(18) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C38 C41 1.61(5) . ?
C37 C36 1.3900 . ?
C41 C42 1.44(3) . ?
C41 C43 1.44(3) . ?
C41 C44 1.44(3) . ?
C47 C48 1.3900 . ?
C47 C46 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C46 1.3900 . ?
C46 C0AA 1.382(19) . ?
C0AA C46A 1.651(19) . ?
C50A C51A 1.3900 . ?
C50A C49A 1.3900 . ?
C51A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C48A C49A 1.3900 . ?

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 N1 63.2(2) . . ?
O2 U1 O1 129.7(2) . . ?
O2 U1 O5 78.3(2) . 28_656 ?
O2 U1 O5 156.7(2) . . ?
O2 U1 N1 66.6(2) . . ?
O3 U1 O1 88.3(3) . . ?
O3 U1 O2 89.6(2) . . ?
O3 U1 O5 88.3(3) . . ?
O3 U1 O5 90.5(3) . 28_656 ?
O3 U1 N1 88.3(3) . . ?
O4 U1 O1 91.0(2) . . ?
O4 U1 O2 89.4(3) . . ?
O4 U1 O3 178.0(3) . . ?
O4 U1 O5 93.3(3) . . ?
O4 U1 O5 90.9(3) . 28_656 ?
O4 U1 N1 89.8(3) . . ?
O5 U1 O1 151.9(2) 28_656 . ?
O5 U1 O1 73.4(2) . . ?
O5 U1 O5 78.5(3) . 28_656 ?
O5 U1 N1 136.5(2) . . ?
O5 U1 N1 144.9(2) 28_656 . ?
C1 O1 U1 121.2(13) . . ?
C35 O1 U1 111.8(13) . . ?
C18 O2 U1 128.5(5) . . ?
U1 O5 U1 136.5(4) . 19_576 ?
C6 N1 U1 111.5(12) . . ?
C40 N1 U1 103.4(12) . . ?
C0AA N1 U1 128.9(6) . . ?
C0AA N1 C6 118.1(13) . . ?
C0AA N1 C40 127.8(13) . . ?
C28 N2 C23 134.2(8) . . ?
C5 C6 N1 123.1(17) . . ?
C5 C6 C1 120.0 . . ?
C1 C6 N1 116.8(18) . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 117.8(14) . . ?
C3 C4 C7 121.0(15) . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C28 117.2(19) . 19_576 ?
C1 C2 C28 122.8(19) . 19_576 ?
O1 C1 C6 116(2) . . ?
O1 C1 C2 124(2) . . ?
C2 C1 C6 120.0 . . ?
C8 C7 C4 109.3(15) . . ?
C9 C7 C4 117.2(16) . . ?
C9 C7 C8 109.2(10) . . ?
C10 C7 C4 102.0(15) . . ?
C10 C7 C8 109.1(10) . . ?
C10 C7 C9 109.5(10) . . ?
C19 C20 C21 120.0 . . ?
C20 C19 C0AA 118.0(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C0AA 121.0(6) . . ?
O2 C18 C19 122.9(5) . . ?
O2 C18 C23 116.9(5) . . ?
C19 C18 C23 120.0 . . ?
C18 C23 N2 116.0(5) . . ?
C18 C23 C22 120.0 . . ?
C22 C23 N2 123.8(5) . . ?
C23 C22 C21 120.0 . . ?
C20 C21 C52 120.4(5) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C52 119.5(5) . . ?
N2 C28 C2 119(3) . 28_656 ?
N2 C28 C29 121.3(9) . . ?
N2 C28 C36 117(3) . 28_656 ?
C2 C28 C29 119(3) 28_656 . ?
C2 C28 C36 14(7) 28_656 28_656 ?
C29 C28 C36 121(3) . 28_656 ?
C34 C29 C28 119.8(6) . . ?
C34 C29 C30 120.0 . . ?
C30 C29 C28 120.1(6) . . ?
C29 C34 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C21 C52 C25 113.8(10) . . ?
C21 C52 C26 116.3(11) . . ?
C21 C52 C27 106.1(11) . . ?
C21 C52 C54 103.3(12) . . ?
C21 C52 C55 114.3(12) . . ?
C25 C52 C27 104.4(8) . . ?
C26 C52 C25 108.5(8) . . ?
C26 C52 C27 106.8(8) . . ?
C53 C52 C21 123.7(14) . . ?
C53 C52 C54 104.5(10) . . ?
C53 C52 C55 106.0(10) . . ?
C55 C52 C54 102.5(9) . . ?
O1 C35 C40 119(2) . . ?
O1 C35 C36 121(2) . . ?
C40 C35 C36 120.0 . . ?
C35 C40 N1 113.8(18) . . ?
C35 C40 C39 120.0 . . ?
C39 C40 N1 125.2(18) . . ?
C38 C39 C40 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C41 116.5(17) . . ?
C37 C38 C41 121.7(17) . . ?
C38 C37 C36 120.0 . . ?
C35 C36 C28 123.1(18) . 19_576 ?
C37 C36 C28 116.1(18) . 19_576 ?
C37 C36 C35 120.0 . . ?
C42 C41 C38 114(3) . . ?
C43 C41 C38 106(3) . . ?
C43 C41 C42 110(2) . . ?
C44 C41 C38 105(3) . . ?
C44 C41 C42 111(2) . . ?
C44 C41 C43 111(2) . . ?
C48 C47 C46 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C46 120.0 . . ?
C51 C46 C47 120.0 . . ?
C0AA C46 C47 120.1(17) . . ?
C0AA C46 C51 119.5(18) . . ?
N1 C0AA C19 121.1(8) . . ?
N1 C0AA C46 123.1(15) . . ?
N1 C0AA C46A 118.6(14) . . ?
C19 C0AA C46A 120.1(14) . . ?
C46 C0AA C19 115.7(15) . . ?
C51A C50A C49A 120.0 . . ?
C50A C51A C46A 120.0 . . ?
C51A C46A C0AA 122.7(17) . . ?
C51A C46A C47A 120.0 . . ?
C47A C46A C0AA 115.7(17) . . ?
C48A C47A C46A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?

_olex2_submission_original_sample_id 'UO2 4 tBu Ph'
_olex2_submission_special_instructions 'No special instructions were received'
