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

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1866930'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.12(C1152 H576 N96 O256 U32 Zn24)'
_chemical_formula_sum            'C143.99 H71.99 N12 O32 U4 Zn3'
_chemical_formula_weight         3630.07
_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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'y, x+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'-x, z+1/2, y+1/2'
'-z, -x+1/2, y+1/2'
'x, -z+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'x, z+1/2, -y+1/2'
'-z, x+1/2, -y+1/2'
'-x, -z+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x, -z+1/2'
'z+1/2, x, y+1/2'
'-x+1/2, z, y+1/2'
'-z+1/2, -x, y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, -x, -y+1/2'
'x+1/2, z, -y+1/2'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z, -y+1/2'
'y+1/2, z, x+1/2'
'-z+1/2, -y, -x+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, z, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z'
'z+1/2, x+1/2, y'
'-x+1/2, z+1/2, y'
'-z+1/2, -x+1/2, y'
'x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, -y'
'x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, -y'
'-x+1/2, -z+1/2, -y'
'y+1/2, z+1/2, x'
'-z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, x'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'x, -z+1/2, -y+1/2'
'z, x+1/2, -y+1/2'
'-x, z+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-x, -z+1/2, y+1/2'
'z, -x+1/2, y+1/2'
'x, z+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, z+1/2'
'x+1/2, -y, z+1/2'
'y+1/2, x, z+1/2'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, x, -y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, x, y+1/2'
'-x+1/2, -z, y+1/2'
'z+1/2, -x, y+1/2'
'x+1/2, z, y+1/2'
'-y+1/2, -z, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'y+1/2, -z, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/2, -y'
'z+1/2, x+1/2, -y'
'-x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, y'
'-x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, y'
'x+1/2, z+1/2, y'
'-y+1/2, -z+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, x'

_cell_length_a                   58.595(4)
_cell_length_b                   58.595(4)
_cell_length_c                   58.595(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     201179(41)
_cell_formula_units_Z            8.00064
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.508
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            74792
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        13.622
_diffrn_reflns_theta_max         13.622
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                1217
_reflns_number_total             1565
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1565
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.131
_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)+(0.1428P)²+1457.4972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances 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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C12(H12)
;
_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 0.15255(2) 0.15255(2) 0.15255(2) 0.1750(16) Uani 1 6 d S TU P . .
Zn1 Zn 0.000000 0.250000 0.250000 0.225(3) Uani 1 8 d S TU P . .
O1 O 0.12208(16) 0.15571(18) 0.18118(19) 0.191(4) Uani 1 1 d . U . . .
O90 O 0.1697(3) 0.1697(3) 0.1697(3) 0.179(6) Uani 1 6 d S TU P . .
O91 O 0.1353(3) 0.1353(3) 0.1353(3) 0.213(7) Uani 1 6 d S TU P . .
N1 N 0.0349(4) 0.250000 0.250000 0.165(8) Uani 1 4 d S TU P . .
N2 N 0.000000 0.2253(4) 0.2253(4) 0.164(7) Uani 1 4 d S TU P . .
C1 C 0.0868(3) 0.2049(3) 0.1766(3) 0.200(7) Uani 1 1 d . U . . .
H1 H 0.092643 0.210633 0.162982 0.240 Uiso 1 1 calc R . . . .
C2 C 0.1138(6) 0.1746(4) 0.1746(4) 0.193(8) Uani 1 2 d S TU P . .
C3 C 0.0949(5) 0.1855(4) 0.1855(4) 0.185(8) Uani 1 2 d S TU P . .
C4 C 0.0692(3) 0.2166(3) 0.1883(3) 0.194(6) Uani 1 1 d . U . . .
H4 H 0.063589 0.230220 0.182434 0.233 Uiso 1 1 calc R . . . .
C5 C 0.0604(4) 0.2082(3) 0.2082(3) 0.161(7) Uani 1 2 d S TU P . .
C6 C 0.0420(5) 0.2209(3) 0.2209(3) 0.155(7) Uani 1 2 d S TU P . .
C7 C 0.0491(4) 0.2372(4) 0.2372(4) 0.163(7) Uani 1 2 d S TU P . .
C8 C 0.0726(3) 0.2420(2) 0.2420(2) 0.183(9) Uani 1 2 d S TU P . .
H8 H 0.085245 0.235218 0.235218 0.219 Uiso 1 2 calc RS T P . .
C11 C 0.0189(5) 0.2149(3) 0.2149(3) 0.162(7) Uani 1 2 d S TU P . .
C12 C 0.0111(3) 0.1982(3) 0.1982(3) 0.188(8) Uani 1 2 d S TU P . .
H12 H 0.020392 0.189081 0.189081 0.225 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.457(10) . ?
U1 O1 2.457(10) 17 ?
U1 O1 2.457(10) 9 ?
U1 O1 2.457(10) 112 ?
U1 O1 2.457(10) 104 ?
U1 O1 2.457(10) 114 ?
U1 O90 1.74(3) . ?
U1 O91 1.75(3) . ?
U1 C2 2.91(4) 17 ?
U1 C2 2.91(4) 104 ?
U1 C2 2.91(4) . ?
Zn1 N1 2.04(3) . ?
Zn1 N1 2.04(3) 121 ?
Zn1 N2 2.05(3) 121 ?
Zn1 N2 2.05(3) . ?
O1 C2 1.268(17) . ?
N1 C7 1.35(2) . ?
N1 C7 1.35(2) 29 ?
N2 C11 1.41(2) . ?
N2 C11 1.41(2) 101 ?
C1 H1 0.9300 . ?
C1 C3 1.339(16) . ?
C1 C4 1.416(17) . ?
C2 C3 1.43(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(15) . ?
C5 C6 1.51(3) . ?
C6 C7 1.41(3) . ?
C6 C11 1.44(3) . ?
C7 C8 1.43(2) . ?
C8 C8 1.33(3) 29 ?
C8 H8 0.9300 . ?
C11 C12 1.46(3) . ?
C12 C12 1.30(3) 101 ?
C12 H12 0.9300 . ?

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 O1 50.9(5) . 112 ?
O1 U1 O1 69.1(5) 114 9 ?
O1 U1 O1 50.9(5) 114 17 ?
O1 U1 O1 170.7(5) . 114 ?
O1 U1 O1 119.961(16) . 17 ?
O1 U1 O1 119.966(16) 112 114 ?
O1 U1 O1 170.7(5) 112 9 ?
O1 U1 O1 69.1(5) . 104 ?
O1 U1 O1 50.9(5) 104 9 ?
O1 U1 O1 119.966(16) 112 104 ?
O1 U1 O1 69.1(5) 112 17 ?
O1 U1 O1 119.966(16) 114 104 ?
O1 U1 O1 170.7(5) 104 17 ?
O1 U1 O1 119.971(16) . 9 ?
O1 U1 O1 119.966(16) 9 17 ?
O1 U1 C2 25.6(3) 9 104 ?
O1 U1 C2 25.6(3) 114 17 ?
O1 U1 C2 94.5(3) . 104 ?
O1 U1 C2 25.6(3) 112 . ?
O1 U1 C2 94.5(3) 9 17 ?
O1 U1 C2 145.2(3) 114 . ?
O1 U1 C2 94.5(3) 114 104 ?
O1 U1 C2 94.5(3) 104 . ?
O1 U1 C2 145.2(3) 104 17 ?
O1 U1 C2 145.2(3) 9 . ?
O1 U1 C2 25.6(3) 17 17 ?
O1 U1 C2 94.5(3) 17 . ?
O1 U1 C2 145.2(3) 112 104 ?
O1 U1 C2 145.1(3) . 17 ?
O1 U1 C2 94.5(3) 112 17 ?
O1 U1 C2 145.2(3) 17 104 ?
O1 U1 C2 25.6(3) . . ?
O1 U1 C2 25.6(3) 104 104 ?
O90 U1 O1 88.9(3) . . ?
O90 U1 O1 88.9(3) . 114 ?
O90 U1 O1 88.9(3) . 112 ?
O90 U1 O1 88.9(3) . 17 ?
O90 U1 O1 88.9(3) . 9 ?
O90 U1 O1 88.9(3) . 104 ?
O90 U1 O91 180(2) . . ?
O90 U1 C2 86.4(6) . 104 ?
O90 U1 C2 86.4(6) . . ?
O90 U1 C2 86.4(6) . 17 ?
O91 U1 O1 91.1(3) . 17 ?
O91 U1 O1 91.1(3) . . ?
O91 U1 O1 91.1(3) . 114 ?
O91 U1 O1 91.1(3) . 112 ?
O91 U1 O1 91.1(3) . 9 ?
O91 U1 O1 91.1(3) . 104 ?
O91 U1 C2 93.6(6) . 104 ?
O91 U1 C2 93.6(6) . 17 ?
O91 U1 C2 93.6(6) . . ?
C2 U1 C2 119.60(13) . 17 ?
C2 U1 C2 119.61(13) 17 104 ?
C2 U1 C2 119.60(13) . 104 ?
N1 Zn1 N1 180.0 . 121 ?
N1 Zn1 N2 90.000(1) . . ?
N1 Zn1 N2 90.0 . 121 ?
N1 Zn1 N2 90.000(3) 121 . ?
N1 Zn1 N2 90.000(1) 121 121 ?
N2 Zn1 N2 180.0(17) . 121 ?
C2 O1 U1 97.8(19) . . ?
C7 N1 Zn1 128.1(17) 29 . ?
C7 N1 Zn1 128.1(17) . . ?
C7 N1 C7 104(3) . 29 ?
C11 N2 Zn1 127.9(19) 101 . ?
C11 N2 Zn1 127.9(19) . . ?
C11 N2 C11 104(4) . 101 ?
C3 C1 H1 120.6 . . ?
C3 C1 C4 119(3) . . ?
C4 C1 H1 120.6 . . ?
O1 C2 U1 56.7(17) 112 . ?
O1 C2 U1 56.7(17) . . ?
O1 C2 O1 113(3) . 112 ?
O1 C2 C3 123.3(17) . . ?
O1 C2 C3 123.3(17) 112 . ?
C3 C2 U1 180(3) . . ?
C1 C3 C1 122(3) 112 . ?
C1 C3 C2 118.7(17) 112 . ?
C1 C3 C2 118.7(17) . . ?
C1 C4 H4 119.5 . . ?
C5 C4 C1 121(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C4 118(3) 112 . ?
C4 C5 C6 120.9(15) 112 . ?
C4 C5 C6 120.9(15) . . ?
C7 C6 C5 118(3) . . ?
C7 C6 C11 127(3) . . ?
C11 C6 C5 115(3) . . ?
N1 C7 C6 125(3) . . ?
N1 C7 C8 112(3) . . ?
C6 C7 C8 123(3) . . ?
C7 C8 H8 126.9 . . ?
C8 C8 C7 106.1(15) 29 . ?
C8 C8 H8 126.9 29 . ?
N2 C11 C6 122(3) . . ?
N2 C11 C12 110(3) . . ?
C6 C11 C12 129(2) . . ?
C11 C12 H12 125.8 . . ?
C12 C12 C11 108.3(14) 101 . ?
C12 C12 H12 125.8 101 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C2 O1 9(3) . . . 112 ?
U1 O1 C2 C3 -180(3) . . . . ?
Zn1 N1 C7 C6 0.000(2) . . . . ?
Zn1 N1 C7 C8 180.000(1) . . . . ?
Zn1 N2 C11 C6 0.000(2) . . . . ?
Zn1 N2 C11 C12 180.000(1) . . . . ?
O1 C2 C3 C1 7(4) . . . 112 ?
O1 C2 C3 C1 177(3) 112 . . 112 ?
O1 C2 C3 C1 -177(3) . . . . ?
O1 C2 C3 C1 -7(4) 112 . . . ?
N1 C7 C8 C8 0.000(2) . . . 29 ?
N2 C11 C12 C12 0.000(2) . . . 101 ?
C1 C4 C5 C4 1(4) . . . 112 ?
C1 C4 C5 C6 178(2) . . . . ?
C3 C1 C4 C5 -1(3) . . . . ?
C4 C1 C3 C1 1(4) . . . 112 ?
C4 C1 C3 C2 -175(2) . . . . ?
C4 C5 C6 C7 89(2) 112 . . . ?
C4 C5 C6 C7 -89(2) . . . . ?
C4 C5 C6 C11 91(2) . . . . ?
C4 C5 C6 C11 -91(2) 112 . . . ?
C5 C6 C7 N1 180.000(2) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C5 C6 C11 N2 180.000(2) . . . . ?
C5 C6 C11 C12 0.000(2) . . . . ?
C6 C7 C8 C8 180.000(1) . . . 29 ?
C6 C11 C12 C12 180.000(1) . . . 101 ?
C7 N1 C7 C6 180.000(2) 29 . . . ?
C7 N1 C7 C8 0.000(1) 29 . . . ?
C7 C6 C11 N2 0.000(2) . . . . ?
C7 C6 C11 C12 180.000(2) . . . . ?
C11 N2 C11 C6 180.000(2) 101 . . . ?
C11 N2 C11 C12 0.000(1) 101 . . . ?
C11 C6 C7 N1 0.000(3) . . . . ?
C11 C6 C7 C8 180.000(2) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.251 0.009 0.149 158784 6599 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_1_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted very weakly, so the data were cut at 
1.5 A resolution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_r-3c1_sq
_database_code_depnum_ccdc_archive 'CCDC 1866998'
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H26 N4 O10.67 U1.33'
_chemical_formula_sum            'C48 H26 N4 O10.67 U1.33'
_chemical_formula_weight         1146.77
_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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   48.144(6)
_cell_length_b                   48.144(6)
_cell_length_c                   58.101(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     116624(41)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.588
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             19800
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            197406
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        18.881
_diffrn_reflns_theta_max         18.881
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6637
_reflns_number_total             10207
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.000026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10207
_refine_ls_number_restraints     1045
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.080
_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)+(0.0643P)²+2713.8276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2164
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances 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
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
4. Others
 Fixed Sof: H003(0.5) H002(0.5) H001(0.5) H00G(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N003(H003), N002(H002), N001(H001), N00G(H00G), C005(H005), C004(H004),
 C013(H013), C015(H015), C016(H016), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C6(H6)
;
_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
U001 U 0.49179(2) -0.02116(2) 0.68320(2) 0.1072(4) Uani 1 1 d . U . . .
O004 O 0.4448(2) -0.0292(3) 0.70526(15) 0.097(3) Uani 1 1 d . U . . .
O005 O 0.4813(3) -0.0365(3) 0.72411(15) 0.109(3) Uani 1 1 d . U . . .
O006 O 0.5409(3) -0.0144(3) 0.66612(17) 0.113(3) Uani 1 1 d . U . . .
O007 O 0.5319(3) -0.0313(3) 0.70005(18) 0.118(4) Uani 1 1 d . U . . .
N003 N 0.3785(3) 0.0669(3) 0.50041(17) 0.083(3) Uani 1 1 d . U . . .
H003 H 0.395842 0.072844 0.508055 0.100 Uiso 0.5 1 calc R . . . .
O009 O 0.4972(3) -0.0031(3) 0.64278(16) 0.127(4) Uani 1 1 d . U . . .
O00A O 0.4581(3) -0.0059(3) 0.66312(17) 0.138(4) Uani 1 1 d . U . . .
N002 N 0.3948(3) 0.0442(3) 0.54244(18) 0.093(4) Uani 1 1 d . U . . .
H002 H 0.403994 0.062044 0.535003 0.112 Uiso 0.5 1 calc R . . . .
N001 N 0.4564(3) 0.1022(3) 0.54461(18) 0.088(3) Uani 1 1 d . U . . .
H001 H 0.440471 0.094583 0.535214 0.105 Uiso 0.5 1 calc R . . . .
O00D O 0.6358(3) 0.2747(3) 0.5237(2) 0.129(4) Uani 1 1 d . U . . .
C00F C 0.3780(4) 0.1451(3) 0.4118(2) 0.080(4) Uani 1 1 d . U . . .
N00G N 0.4404(3) 0.1240(3) 0.50252(19) 0.097(4) Uani 1 1 d . U . . .
H00G H 0.430169 0.107484 0.511200 0.116 Uiso 0.5 1 calc R . . . .
O001 O 0.6096(3) 0.3004(3) 0.5242(2) 0.125(3) Uani 1 1 d . U . . .
C00I C 0.3491(4) 0.0395(4) 0.5040(2) 0.077(4) Uani 1 1 d . U . . .
C00J C 0.3744(4) 0.0827(3) 0.4823(2) 0.078(4) Uani 1 1 d . U . . .
C002 C 0.3994(4) 0.1106(4) 0.4728(2) 0.084(4) Uani 1 1 d . U . . .
C00L C 0.3429(4) 0.0167(4) 0.5207(2) 0.086(4) Uani 1 1 d . U . . .
C005 C 0.3818(4) 0.1603(3) 0.4319(2) 0.091(4) Uani 1 1 d . U . . .
H005 H 0.379825 0.178528 0.432055 0.110 Uiso 1 1 calc R . . . .
C003 C 0.3916(4) 0.1236(4) 0.4513(2) 0.083(4) Uani 1 1 d . U . . .
C00O C 0.3642(4) 0.0185(4) 0.5384(2) 0.086(4) Uani 1 1 d . U . . .
C004 C 0.3807(4) 0.1188(3) 0.4119(2) 0.093(5) Uani 1 1 d . U . . .
H004 H 0.378150 0.107972 0.398105 0.112 Uiso 1 1 calc R . . . .
C001 C 0.5785(4) 0.2424(4) 0.5263(3) 0.095(4) Uani 1 1 d . U . . .
C00T C 0.3108(4) -0.0120(4) 0.5204(2) 0.090(4) Uani 1 1 d . U . . .
C00U C 0.2499(3) -0.0646(3) 0.5185(3) 0.083(4) Uani 1 1 d . U . . .
C00V C 0.4712(4) 0.1496(4) 0.5062(2) 0.098(5) Uani 1 1 d . U . . .
C00W C 0.4294(4) 0.1300(4) 0.4828(3) 0.095(5) Uani 1 1 d . U . . .
C00X C 0.4904(4) 0.1539(4) 0.5254(3) 0.097(4) Uani 1 1 d . U . . .
C00Y C 0.4076(4) 0.0358(4) 0.5606(2) 0.097(4) Uani 1 1 d . U . . .
C00Z C 0.4830(4) 0.1320(4) 0.5430(2) 0.096(5) Uani 1 1 d . U . . .
C010 C 0.4650(4) 0.0160(5) 0.6248(2) 0.112(5) Uani 1 1 d . U . . .
C011 C 0.4746(4) 0.0019(5) 0.6448(3) 0.124(5) Uani 1 1 d . U . . .
C012 C 0.4588(4) 0.0862(4) 0.5635(2) 0.099(5) Uani 1 1 d . U . . .
C013 C 0.3883(4) 0.1506(4) 0.4517(2) 0.098(5) Uani 1 1 d . U . . .
H013 H 0.390593 0.161688 0.465336 0.117 Uiso 1 1 calc R . . . .
C014 C 0.5210(4) 0.1840(4) 0.5266(3) 0.097(4) Uani 1 1 d . U . . .
C015 C 0.3421(3) 0.0646(4) 0.4744(2) 0.093(5) Uani 1 1 d . U . . .
H015 H 0.333178 0.069935 0.462217 0.112 Uiso 1 1 calc R . . . .
C016 C 0.2711(4) -0.0581(4) 0.5009(2) 0.104(5) Uani 1 1 d . U . . .
H016 H 0.265143 -0.071259 0.488007 0.125 Uiso 1 1 calc R . . . .
C017 C 0.4371(4) 0.0566(5) 0.5714(3) 0.105(5) Uani 1 1 d . U . . .
C019 C 0.5493(4) 0.1847(4) 0.5240(3) 0.108(5) Uani 1 1 d . U . . .
H019 H 0.549756 0.165693 0.522500 0.130 Uiso 1 1 calc R . . . .
C01A C 0.3870(4) 0.1075(4) 0.4308(2) 0.098(5) Uani 1 1 d . U . . .
H01A H 0.388311 0.088845 0.430228 0.118 Uiso 1 1 calc R . . . .
C01B C 0.3273(4) 0.0390(4) 0.4876(2) 0.092(4) Uani 1 1 d . U . . .
H01B H 0.305874 0.023146 0.486245 0.111 Uiso 1 1 calc R . . . .
C01C C 0.2891(4) -0.0193(4) 0.5377(2) 0.095(5) Uani 1 1 d . U . . .
H01C H 0.294675 -0.005457 0.550261 0.115 Uiso 1 1 calc R . . . .
C01D C 0.5516(5) -0.0226(4) 0.6834(3) 0.109(5) Uani 1 1 d . U . . .
C01E C 0.4789(4) 0.0198(5) 0.6037(3) 0.127(6) Uani 1 1 d . U . . .
H01E H 0.493680 0.013107 0.600905 0.152 Uiso 1 1 calc R . . . .
C01F C 0.4419(4) 0.0232(5) 0.6275(2) 0.120(5) Uani 1 1 d . U . . .
H01F H 0.431683 0.019156 0.641751 0.144 Uiso 1 1 calc R . . . .
C01G C 0.4324(4) 0.0361(4) 0.6108(3) 0.116(5) Uani 1 1 d . U . . .
H01G H 0.416596 0.041447 0.613670 0.140 Uiso 1 1 calc R . . . .
C01I C 0.6096(4) 0.2741(5) 0.5250(3) 0.109(4) Uani 1 1 d . U . . .
C01J C 0.2601(4) -0.0457(4) 0.5373(3) 0.114(6) Uani 1 1 d . U . . .
H01J H 0.246895 -0.051176 0.550101 0.137 Uiso 1 1 calc R . . . .
C01K C 0.5492(4) 0.2419(4) 0.5297(3) 0.121(5) Uani 1 1 d . U . . .
H01K H 0.549195 0.261065 0.531682 0.146 Uiso 1 1 calc R . . . .
C01L C 0.3833(4) 0.0035(4) 0.5680(3) 0.120(6) Uani 1 1 d . U . . .
H01L H 0.385368 -0.007682 0.580326 0.144 Uiso 1 1 calc R . . . .
C01M C 0.5026(4) 0.1361(4) 0.5624(3) 0.117(5) Uani 1 1 d . U . . .
H01M H 0.521892 0.154471 0.565959 0.140 Uiso 1 1 calc R . . . .
C01N C 0.5776(4) 0.2138(4) 0.5236(3) 0.122(5) Uani 1 1 d . U . . .
H01N H 0.596737 0.213869 0.521355 0.146 Uiso 1 1 calc R . . . .
C01O C 0.3008(4) -0.0324(4) 0.5025(3) 0.106(5) Uani 1 1 d . U . . .
H01O H 0.315229 -0.028553 0.490599 0.127 Uiso 1 1 calc R . . . .
C01P C 0.4808(4) 0.1708(4) 0.4869(3) 0.129(7) Uani 1 1 d . U . . .
H01P H 0.500454 0.189306 0.484527 0.155 Uiso 1 1 calc R . . . .
C01Q C 0.5192(4) 0.2118(4) 0.5302(3) 0.123(5) Uani 1 1 d . U . . .
H01Q H 0.499756 0.211017 0.532815 0.148 Uiso 1 1 calc R . . . .
C01R C 0.4885(4) 0.1092(5) 0.5748(3) 0.121(6) Uani 1 1 d . U . . .
H01R H 0.496381 0.105603 0.588370 0.145 Uiso 1 1 calc R . . . .
C01S C 0.4549(4) 0.1579(4) 0.4730(3) 0.120(6) Uani 1 1 d . U . . .
H01S H 0.454085 0.166263 0.458727 0.144 Uiso 1 1 calc R . . . .
C01T C 0.3582(4) -0.0071(4) 0.5545(3) 0.117(5) Uani 1 1 d . U . . .
H01T H 0.339945 -0.027287 0.555042 0.140 Uiso 1 1 calc R . . . .
C01U C 0.4467(4) 0.0414(4) 0.5891(3) 0.110(5) Uani 1 1 d . U . . .
O12 O 0.5157(2) 0.0193(3) 0.69235(15) 0.087(2) Uani 1 1 d . U . . .
C7 C 0.4547(4) -0.0371(4) 0.7236(2) 0.090(4) Uani 1 1 d . U . . .
C6 C 0.4698(5) 0.0341(5) 0.5865(3) 0.134(6) Uani 1 1 d . U . . .
H6 H 0.480558 0.038808 0.572463 0.161 Uiso 1 1 calc R . . . .
O13 O 0.4685(3) -0.0615(3) 0.67406(18) 0.136(3) Uani 1 1 d . U . . .
U2 U 0.666667 0.333333 0.52410(2) 0.1122(5) Uani 1 3 d S TU P . .
O10 O 0.666667 0.333333 0.4936(4) 0.161(6) Uani 1 3 d S TU P . .
O11 O 0.666667 0.333333 0.5548(3) 0.113(4) Uani 1 3 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U001 O004 2.456(9) . ?
U001 O005 2.466(9) . ?
U001 O006 2.430(9) . ?
U001 O007 2.420(9) . ?
U001 O009 2.472(9) . ?
U001 O00A 2.393(10) . ?
U001 C011 2.797(15) . ?
U001 C01D 2.916(17) . ?
U001 O12 1.776(11) . ?
U001 C7 2.811(14) . ?
U001 O13 1.770(14) . ?
O004 C7 1.299(15) . ?
O005 C7 1.265(15) . ?
O006 C01D 1.280(16) . ?
O007 C01D 1.271(16) . ?
N003 C00I 1.383(16) . ?
N003 C00J 1.371(15) . ?
O009 C011 1.234(15) . ?
O00A C011 1.269(16) . ?
N002 C00O 1.391(17) . ?
N002 C00Y 1.380(17) . ?
N001 C00Z 1.368(17) . ?
N001 C012 1.377(17) . ?
O00D C01I 1.245(17) . ?
O00D U2 2.447(11) . ?
C00F C005 1.342(17) . ?
C00F C004 1.336(17) . ?
C00F C7 1.533(18) 14_544 ?
N00G C00V 1.394(17) . ?
N00G C00W 1.354(16) . ?
O001 C01I 1.271(17) . ?
O001 U2 2.389(11) . ?
C00I C00L 1.382(18) . ?
C00I C01B 1.411(18) . ?
C00J C002 1.393(18) . ?
C00J C015 1.421(18) . ?
C002 C003 1.526(18) . ?
C002 C00W 1.393(19) . ?
C00L C00O 1.426(19) . ?
C00L C00T 1.471(19) . ?
C005 C013 1.335(16) . ?
C003 C013 1.390(19) . ?
C003 C01A 1.375(18) . ?
C00O C01T 1.454(19) . ?
C004 C01A 1.327(17) . ?
C001 C01I 1.51(2) . ?
C001 C01K 1.41(2) . ?
C001 C01N 1.37(2) . ?
C00T C01C 1.362(18) . ?
C00T C01O 1.343(18) . ?
C00U C016 1.365(18) . ?
C00U C01D 1.44(2) 30_445 ?
C00U C01J 1.345(17) . ?
C00V C00X 1.392(18) . ?
C00V C01P 1.426(19) . ?
C00W C01S 1.410(19) . ?
C00X C00Z 1.383(19) . ?
C00X C014 1.46(2) . ?
C00Y C017 1.41(2) . ?
C00Y C01L 1.47(2) . ?
C00Z C01M 1.420(19) . ?
C010 C011 1.53(2) . ?
C010 C01E 1.361(18) . ?
C010 C01F 1.332(19) . ?
C012 C017 1.36(2) . ?
C012 C01R 1.45(2) . ?
C014 C019 1.36(2) . ?
C014 C01Q 1.40(2) . ?
C015 C01B 1.317(18) . ?
C016 C01O 1.348(19) . ?
C017 C01U 1.46(2) . ?
C019 C01N 1.38(2) . ?
C01C C01J 1.340(18) . ?
C01E C6 1.41(2) . ?
C01F C01G 1.349(18) . ?
C01G C01U 1.40(2) . ?
C01I U2 2.801(19) . ?
C01K C01Q 1.45(2) . ?
C01L C01T 1.31(2) . ?
C01M C01R 1.33(2) . ?
C01P C01S 1.35(2) . ?
C01U C6 1.33(2) . ?
U2 O10 1.77(2) . ?
U2 O11 1.78(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 U001 O005 54.2(3) . . ?
O004 U001 O009 118.6(3) . . ?
O004 U001 C011 92.7(4) . . ?
O004 U001 C01D 146.8(4) . . ?
O004 U001 C7 27.5(3) . . ?
O005 U001 O009 172.4(3) . . ?
O005 U001 C011 146.3(4) . . ?
O005 U001 C01D 92.6(4) . . ?
O005 U001 C7 26.7(3) . . ?
O006 U001 O004 172.5(3) . . ?
O006 U001 O005 118.3(3) . . ?
O006 U001 O009 68.9(3) . . ?
O006 U001 C011 94.7(4) . . ?
O006 U001 C01D 25.7(3) . . ?
O006 U001 C7 145.0(4) . . ?
O007 U001 O004 121.4(3) . . ?
O007 U001 O005 67.3(3) . . ?
O007 U001 O006 51.1(3) . . ?
O007 U001 O009 120.0(3) . . ?
O007 U001 C011 145.8(4) . . ?
O007 U001 C01D 25.5(3) . . ?
O007 U001 C7 93.9(4) . . ?
O009 U001 C011 26.2(3) . . ?
O009 U001 C01D 94.6(4) . . ?
O009 U001 C7 146.1(4) . . ?
O00A U001 O004 65.8(3) . . ?
O00A U001 O005 119.6(3) . . ?
O00A U001 O006 121.5(3) . . ?
O00A U001 O007 172.0(4) . . ?
O00A U001 O009 53.0(3) . . ?
O00A U001 C011 26.9(3) . . ?
O00A U001 C01D 147.1(4) . . ?
O00A U001 C7 93.2(4) . . ?
C011 U001 C01D 120.3(5) . . ?
C011 U001 C7 120.1(4) . . ?
O12 U001 O004 93.3(3) . . ?
O12 U001 O005 87.9(4) . . ?
O12 U001 O006 85.5(4) . . ?
O12 U001 O007 87.4(4) . . ?
O12 U001 O009 90.2(4) . . ?
O12 U001 O00A 88.7(4) . . ?
O12 U001 C011 87.8(5) . . ?
O12 U001 C01D 85.3(4) . . ?
O12 U001 C7 91.4(4) . . ?
C7 U001 C01D 119.3(5) . . ?
O13 U001 O004 87.4(4) . . ?
O13 U001 O005 92.2(4) . . ?
O13 U001 O006 93.7(5) . . ?
O13 U001 O007 91.9(5) . . ?
O13 U001 O009 89.9(5) . . ?
O13 U001 O00A 92.0(5) . . ?
O13 U001 C011 92.6(6) . . ?
O13 U001 C01D 93.9(5) . . ?
O13 U001 O12 179.2(4) . . ?
O13 U001 C7 89.0(5) . . ?
C7 O004 U001 91.7(8) . . ?
C7 O005 U001 92.1(8) . . ?
C01D O006 U001 98.9(9) . . ?
C01D O007 U001 99.6(9) . . ?
C00J N003 C00I 106.4(12) . . ?
C011 O009 U001 91.8(9) . . ?
C011 O00A U001 94.6(9) . . ?
C00Y N002 C00O 107.2(13) . . ?
C00Z N001 C012 110.2(13) . . ?
C01I O00D U2 92.9(11) . . ?
C005 C00F C7 118.5(13) . 14_544 ?
C004 C00F C005 117.4(12) . . ?
C004 C00F C7 124.1(13) . 14_544 ?
C00W N00G C00V 107.4(12) . . ?
C01I O001 U2 95.0(11) . . ?
N003 C00I C01B 108.2(13) . . ?
C00L C00I N003 125.2(14) . . ?
C00L C00I C01B 126.6(15) . . ?
N003 C00J C002 122.9(13) . . ?
N003 C00J C015 108.8(13) . . ?
C002 C00J C015 128.1(13) . . ?
C00J C002 C003 116.5(13) . . ?
C00J C002 C00W 126.1(13) . . ?
C00W C002 C003 116.7(13) . . ?
C00I C00L C00O 126.5(14) . . ?
C00I C00L C00T 116.6(14) . . ?
C00O C00L C00T 116.9(14) . . ?
C013 C005 C00F 123.6(14) . . ?
C013 C003 C002 122.3(13) . . ?
C01A C003 C002 118.8(14) . . ?
C01A C003 C013 118.8(13) . . ?
N002 C00O C00L 125.8(13) . . ?
N002 C00O C01T 108.6(14) . . ?
C00L C00O C01T 125.5(15) . . ?
C01A C004 C00F 123.0(14) . . ?
C01K C001 C01I 120.2(16) . . ?
C01N C001 C01I 121.8(16) . . ?
C01N C001 C01K 118.0(16) . . ?
C01C C00T C00L 122.9(13) . . ?
C01O C00T C00L 121.1(14) . . ?
C01O C00T C01C 116.0(14) . . ?
C016 C00U C01D 118.8(14) . 30_445 ?
C01J C00U C016 118.1(13) . . ?
C01J C00U C01D 123.0(14) . 30_445 ?
N00G C00V C01P 109.4(13) . . ?
C00X C00V N00G 126.0(14) . . ?
C00X C00V C01P 124.6(15) . . ?
N00G C00W C002 126.4(14) . . ?
N00G C00W C01S 107.2(14) . . ?
C002 C00W C01S 126.1(14) . . ?
C00V C00X C014 116.8(14) . . ?
C00Z C00X C00V 125.5(15) . . ?
C00Z C00X C014 117.7(14) . . ?
N002 C00Y C017 124.7(15) . . ?
N002 C00Y C01L 107.5(15) . . ?
C017 C00Y C01L 127.3(15) . . ?
N001 C00Z C00X 126.8(14) . . ?
N001 C00Z C01M 107.4(14) . . ?
C00X C00Z C01M 125.8(16) . . ?
C01E C010 C011 120.2(15) . . ?
C01F C010 C011 120.1(14) . . ?
C01F C010 C01E 119.6(14) . . ?
O009 C011 U001 62.1(8) . . ?
O009 C011 O00A 120.3(14) . . ?
O009 C011 C010 120.5(13) . . ?
O00A C011 U001 58.5(8) . . ?
O00A C011 C010 119.1(14) . . ?
C010 C011 U001 176.4(13) . . ?
N001 C012 C01R 105.0(15) . . ?
C017 C012 N001 128.4(16) . . ?
C017 C012 C01R 126.3(15) . . ?
C005 C013 C003 117.9(14) . . ?
C019 C014 C00X 121.5(18) . . ?
C019 C014 C01Q 122.3(17) . . ?
C01Q C014 C00X 116.2(17) . . ?
C01B C015 C00J 107.6(13) . . ?
C01O C016 C00U 119.3(14) . . ?
C00Y C017 C01U 114.5(16) . . ?
C012 C017 C00Y 124.5(15) . . ?
C012 C017 C01U 119.6(16) . . ?
C014 C019 C01N 119.8(17) . . ?
C004 C01A C003 119.3(15) . . ?
C015 C01B C00I 109.0(14) . . ?
C01J C01C C00T 121.9(14) . . ?
O006 C01D U001 55.4(8) . . ?
O006 C01D C00U 125.5(15) . 36_545 ?
O007 C01D U001 54.9(8) . . ?
O007 C01D O006 110.3(14) . . ?
O007 C01D C00U 123.9(15) . 36_545 ?
C00U C01D U001 171.8(13) 36_545 . ?
C010 C01E C6 116.9(16) . . ?
C010 C01F C01G 123.5(15) . . ?
C01F C01G C01U 118.9(16) . . ?
O00D C01I O001 118.7(18) . . ?
O00D C01I C001 120.5(17) . . ?
O00D C01I U2 60.7(10) . . ?
O001 C01I C001 120.8(16) . . ?
O001 C01I U2 58.1(9) . . ?
C001 C01I U2 177.8(14) . . ?
C01C C01J C00U 121.0(14) . . ?
C001 C01K C01Q 120.6(17) . . ?
C01T C01L C00Y 109.0(15) . . ?
C01R C01M C00Z 108.2(17) . . ?
C001 C01N C019 122.7(17) . . ?
C00T C01O C016 123.4(14) . . ?
C01S C01P C00V 104.4(15) . . ?
C014 C01Q C01K 116.6(17) . . ?
C01M C01R C012 109.0(15) . . ?
C01P C01S C00W 111.2(15) . . ?
C01L C01T C00O 107.6(16) . . ?
C01G C01U C017 118.1(16) . . ?
C6 C01U C017 124.6(15) . . ?
C6 C01U C01G 117.1(15) . . ?
O004 C7 U001 60.8(7) . . ?
O004 C7 C00F 116.3(13) . 9 ?
O005 C7 U001 61.2(7) . . ?
O005 C7 O004 122.0(13) . . ?
O005 C7 C00F 121.6(13) . 9 ?
C00F C7 U001 176.8(11) 9 . ?
C01U C6 C01E 123.7(16) . . ?
O00D U2 O00D 119.993(11) . 3_665 ?
O00D U2 O00D 119.992(10) 2_655 . ?
O00D U2 O00D 119.993(14) 2_655 3_665 ?
O00D U2 C01I 26.3(4) 2_655 2_655 ?
O00D U2 C01I 93.7(4) 3_665 . ?
O00D U2 C01I 146.3(4) . 3_665 ?
O00D U2 C01I 93.7(4) . 2_655 ?
O00D U2 C01I 93.7(4) 2_655 3_665 ?
O00D U2 C01I 146.3(4) 3_665 2_655 ?
O00D U2 C01I 26.3(4) 3_665 3_665 ?
O00D U2 C01I 146.3(4) 2_655 . ?
O00D U2 C01I 26.3(4) . . ?
O001 U2 O00D 66.8(3) 2_655 . ?
O001 U2 O00D 53.2(3) 3_665 3_665 ?
O001 U2 O00D 66.8(3) 3_665 2_655 ?
O001 U2 O00D 173.1(3) 3_665 . ?
O001 U2 O00D 53.2(3) 2_655 2_655 ?
O001 U2 O00D 53.2(3) . . ?
O001 U2 O00D 173.1(3) . 2_655 ?
O001 U2 O00D 173.1(4) 2_655 3_665 ?
O001 U2 O00D 66.8(3) . 3_665 ?
O001 U2 O001 119.998(4) 3_665 . ?
O001 U2 O001 120.002(4) 2_655 . ?
O001 U2 O001 120.000(7) 2_655 3_665 ?
O001 U2 C01I 146.8(4) . 2_655 ?
O001 U2 C01I 26.9(4) 2_655 2_655 ?
O001 U2 C01I 26.9(4) 3_665 3_665 ?
O001 U2 C01I 93.1(4) 2_655 . ?
O001 U2 C01I 146.8(4) 2_655 3_665 ?
O001 U2 C01I 146.8(4) 3_665 . ?
O001 U2 C01I 93.1(4) . 3_665 ?
O001 U2 C01I 26.9(4) . . ?
O001 U2 C01I 93.1(4) 3_665 2_655 ?
C01I U2 C01I 119.97(3) . 3_665 ?
C01I U2 C01I 119.97(3) 2_655 . ?
C01I U2 C01I 119.97(3) 2_655 3_665 ?
O10 U2 O00D 89.5(3) . 3_665 ?
O10 U2 O00D 89.5(3) . . ?
O10 U2 O00D 89.5(3) . 2_655 ?
O10 U2 O001 90.1(3) . 2_655 ?
O10 U2 O001 90.1(3) . 3_665 ?
O10 U2 O001 90.1(3) . . ?
O10 U2 C01I 91.0(4) . 3_665 ?
O10 U2 C01I 91.0(4) . . ?
O10 U2 C01I 91.0(4) . 2_655 ?
O10 U2 O11 180.0 . . ?
O11 U2 O00D 90.5(3) . . ?
O11 U2 O00D 90.5(3) . 2_655 ?
O11 U2 O00D 90.5(3) . 3_665 ?
O11 U2 O001 89.9(3) . 2_655 ?
O11 U2 O001 89.9(3) . 3_665 ?
O11 U2 O001 89.9(3) . . ?
O11 U2 C01I 89.0(4) . . ?
O11 U2 C01I 89.0(4) . 2_655 ?
O11 U2 C01I 89.0(4) . 3_665 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.006 -0.001 88494 10164 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
