# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_02022021ce-hhtp120c_auto
_database_code_depnum_ccdc_archive 'CCDC 2122281'
loop_
_audit_author_name
_audit_author_address
'Julia G. Knapp'
;Northwestern University
United States of America
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_02022021ce-hhtp120c_auto 
;
PROBLEM: Check Calcd Resid. Dens.  1.04A   From C1              2.00 eA-3
RESPONSE: The identity of this electron density is likely hydrogen; however, attempts to fix the distance and add restraints lead to extremely large shift values.
;
# Added during the CSD deposition process: Monday 15 November 2021 05:07 PM
# end Validation Reply Form

_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            NU-1701
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28.364 H8.727 Ce4.364 N0.727 O20.727, 0.727[C5H10N2O]'
_chemical_formula_sum            'C28.36 H8.73 Ce4.36 N0.73 O20.73'
_chemical_formula_weight         1302.70
_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'
Ce Ce -0.2486 2.6331 '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'

_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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   34.9097(6)
_cell_length_b                   34.9097(6)
_cell_length_c                   34.9097(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     42544(2)
_cell_formula_units_Z            22
_cell_measurement_reflns_used    11531
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.6790
_cell_measurement_theta_min      3.0160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             13264
_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  0.0712
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41838
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  25.00   0.25  135.00    --   -0.38 -83.00 157.00  144
  2  ω    -32.00  -3.00   0.25  135.00    --   -0.38 -75.00  42.00  116
  3  ω    -17.00  32.00   0.25  135.00    --   -0.38 -99.00 -60.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '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                2109
_reflns_number_total             2559
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.085
_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)+(0.0583P)²+616.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-O003
 1.2 with sigma of 0.02
 C1-C2
 1.46 with sigma of 0.02
3. Others
 Fixed Sof: O008(0.25) O00A(0.25) O2(0.25) O0AA(0.125) C1(0.125) C2(0.125)
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007)
;
_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
Ce01 Ce 0.56515(2) 0.30452(2) 0.30452(2) 0.02749(14) Uani 1 2 d S T P . .
O002 O 0.54824(9) 0.25604(9) 0.35070(9) 0.0321(7) Uani 1 1 d . . . . .
O003 O 0.49199(15) 0.31677(10) 0.31677(10) 0.0443(12) Uani 1 2 d DS T P A .
C005 C 0.49497(10) 0.28379(11) 0.43671(10) 0.0210(8) Uani 1 1 d . . . . .
C006 C 0.52203(11) 0.25632(11) 0.37892(12) 0.0239(8) Uani 1 1 d . . . . .
C007 C 0.52230(11) 0.28324(12) 0.40772(12) 0.0259(9) Uani 1 1 d . . . . .
H007 H 0.541878 0.302141 0.407802 0.031 Uiso 1 1 calc R U . . .
O008 O 0.5654(2) 0.35471(16) 0.35471(16) 0.0272(17) Uani 0.5 2 d S T P A 4
O00A O 0.6315(3) 0.3226(2) 0.3226(2) 0.075(4) Uani 0.5 2 d S T P A .
O2 O 0.52570(17) 0.27570(17) 0.250000 0.036(2) Uani 0.5 2 d S T P . 2
N1 N 0.500000 0.250000 0.250000 0.031(3) Uani 1 12 d S T P . 2
O0AA O 0.5262(4) 0.3488(3) 0.3488(3) 0.016(3) Uani 0.25 2 d S T P A 5
C1 C 0.4609(7) 0.3588(5) 0.3588(5) 0.043(6) Uiso 0.25 2 d DS . P . .
C2 C 0.4936(5) 0.3401(3) 0.3401(3) 0.023(4) Uani 0.25 2 d DS T P A .


_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
Ce01 Ce01 3.8423(4) 103_656 ?
Ce01 O002 2.411(3) . ?
Ce01 O002 2.461(3) 22_554 ?
Ce01 O002 2.411(3) 115 ?
Ce01 O002 2.461(3) 103_656 ?
Ce01 O003 2.625(5) . ?
Ce01 O008 2.478(8) . ?
Ce01 O00A 2.482(10) . ?
Ce01 O2 2.555(6) 154_565 ?
Ce01 O2 2.556(6) . ?
Ce01 O0AA 2.575(13) . ?
Ce01 C2 3.053(17) . ?
O002 C006 1.344(4) . ?
O003 C2 1.152(15) . ?
C005 C005 1.457(7) 186_566 ?
C005 C005 1.420(7) 157_665 ?
C005 C007 1.391(5) . ?
C006 C006 1.400(8) 157_665 ?
C006 C007 1.376(5) . ?
C007 H007 0.9500 . ?
O2 O2 1.269(8) 103_656 ?
O2 O2 1.269(8) 154_565 ?
O2 N1 1.269(8) . ?
O0AA C2 1.22(2) . ?
C1 C1 1.60(5) 52_455 ?
C1 C2 1.470(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
O002 Ce01 Ce01 134.96(7) . 103_656 ?
O002 Ce01 Ce01 38.40(7) 115 103_656 ?
O002 Ce01 Ce01 92.49(7) 22_554 103_656 ?
O002 Ce01 Ce01 37.48(7) 103_656 103_656 ?
O002 Ce01 O002 151.51(16) 115 . ?
O002 Ce01 O002 65.97(13) 103_656 22_554 ?
O002 Ce01 O002 129.45(8) . 103_656 ?
O002 Ce01 O002 65.17(11) 115 103_656 ?
O002 Ce01 O002 129.45(8) 115 22_554 ?
O002 Ce01 O002 65.17(11) . 22_554 ?
O002 Ce01 O003 130.18(11) 22_554 . ?
O002 Ce01 O003 76.53(7) . . ?
O002 Ce01 O003 76.53(7) 115 . ?
O002 Ce01 O003 130.18(11) 103_656 . ?
O002 Ce01 O008 131.94(16) 103_656 . ?
O002 Ce01 O008 91.40(8) . . ?
O002 Ce01 O008 131.94(16) 22_554 . ?
O002 Ce01 O008 91.40(8) 115 . ?
O002 Ce01 O00A 76.7(2) 103_656 . ?
O002 Ce01 O00A 103.71(8) 115 . ?
O002 Ce01 O00A 103.71(8) . . ?
O002 Ce01 O00A 76.7(2) 22_554 . ?
O002 Ce01 O2 66.95(14) 115 . ?
O002 Ce01 O2 95.15(16) 115 154_565 ?
O002 Ce01 O2 66.23(14) 103_656 . ?
O002 Ce01 O2 82.37(9) 22_554 . ?
O002 Ce01 O2 95.15(16) . . ?
O002 Ce01 O2 82.37(9) 103_656 154_565 ?
O002 Ce01 O2 66.95(14) . 154_565 ?
O002 Ce01 O2 66.23(14) 22_554 154_565 ?
O002 Ce01 O0AA 83.71(9) 115 . ?
O002 Ce01 O0AA 83.71(9) . . ?
O002 Ce01 O0AA 146.67(8) 22_554 . ?
O002 Ce01 O0AA 146.67(8) 103_656 . ?
O002 Ce01 C2 142.94(16) 22_554 . ?
O002 Ce01 C2 79.23(9) 115 . ?
O002 Ce01 C2 142.94(16) 103_656 . ?
O002 Ce01 C2 79.23(9) . . ?
O003 Ce01 Ce01 92.96(7) . 103_656 ?
O003 Ce01 C2 21.8(3) . . ?
O008 Ce01 Ce01 129.24(3) . 103_656 ?
O008 Ce01 O003 76.9(2) . . ?
O008 Ce01 O00A 68.7(3) . . ?
O008 Ce01 C2 55.1(4) . . ?
O00A Ce01 Ce01 108.51(17) . 103_656 ?
O00A Ce01 O003 145.6(3) . . ?
O00A Ce01 O2 142.4(3) . . ?
O00A Ce01 O2 142.4(3) . 154_565 ?
O00A Ce01 O0AA 100.8(4) . . ?
O00A Ce01 C2 123.8(4) . . ?
O2 Ce01 Ce01 41.25(14) . 103_656 ?
O2 Ce01 Ce01 68.28(11) 154_565 103_656 ?
O2 Ce01 O003 70.19(13) 154_565 . ?
O2 Ce01 O003 70.19(13) . . ?
O2 Ce01 O2 28.8(3) 154_565 . ?
O2 Ce01 C2 91.3(3) 154_565 . ?
O2 Ce01 C2 91.3(3) . . ?
O0AA Ce01 Ce01 119.05(14) . 103_656 ?
O0AA Ce01 O003 44.8(3) . . ?
O0AA Ce01 C2 23.0(4) . . ?
C2 Ce01 Ce01 106.5(2) . 103_656 ?
Ce01 O002 Ce01 104.12(11) . 154_565 ?
C006 O002 Ce01 115.9(2) . 154_565 ?
C006 O002 Ce01 130.7(3) . . ?
C2 O003 Ce01 100.5(10) . . ?
C005 C005 C005 120.010(1) 157_665 186_566 ?
C007 C005 C005 118.4(2) . 157_665 ?
C007 C005 C005 121.6(2) . 186_566 ?
O002 C006 C006 118.4(2) . 157_665 ?
O002 C006 C007 122.4(4) . . ?
C007 C006 C006 119.2(2) . 157_665 ?
C005 C007 H007 118.8 . . ?
C006 C007 C005 122.4(4) . . ?
C006 C007 H007 118.8 . . ?
Ce01 O2 Ce01 97.5(3) 103_656 . ?
O2 O2 Ce01 155.18(4) 103_656 . ?
O2 O2 Ce01 155.18(4) 154_565 103_656 ?
O2 O2 Ce01 75.62(13) 103_656 103_656 ?
O2 O2 Ce01 75.62(13) 154_565 . ?
N1 O2 Ce01 131.25(14) . 103_656 ?
N1 O2 Ce01 131.26(14) . . ?
N1 O2 O2 60.006(1) . 103_656 ?
O2 N1 O2 60.000(2) 121_655 82_545 ?
O2 N1 O2 120.000(2) . 82_545 ?
O2 N1 O2 180.0(8) 154_565 82_545 ?
O2 N1 O2 120.000(2) . 31_554 ?
O2 N1 O2 60.000(1) 154_565 31_554 ?
O2 N1 O2 180.0(8) . 121_655 ?
O2 N1 O2 60.000(1) 121_655 31_554 ?
O2 N1 O2 120.000(2) 154_565 103_656 ?
O2 N1 O2 120.000(1) 154_565 121_655 ?
O2 N1 O2 60.0 . 103_656 ?
O2 N1 O2 60.0 82_545 103_656 ?
O2 N1 O2 120.000(1) 121_655 103_656 ?
O2 N1 O2 120.000(2) 82_545 31_554 ?
O2 N1 O2 180.0(8) 31_554 103_656 ?
C2 O0AA Ce01 101.1(10) . . ?
C2 C1 C1 129.0(14) . 52_455 ?
O003 C2 Ce01 57.7(8) . . ?
O003 C2 O0AA 113.6(15) . . ?
O003 C2 C1 126(2) . . ?
O0AA C2 Ce01 55.9(9) . . ?
O0AA C2 C1 120.3(18) . . ?
C1 C2 Ce01 176.1(16) . . ?

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
Ce01 O002 C006 C006 -18.1(3) 154_565 . . 157_665 ?
Ce01 O002 C006 C006 122.6(2) . . . 157_665 ?
Ce01 O002 C006 C007 -57.8(6) . . . . ?
Ce01 O002 C006 C007 161.5(3) 154_565 . . . ?
Ce01 O003 C2 O0AA 0.000(1) . . . . ?
Ce01 O003 C2 C1 180.000(1) . . . . ?
Ce01 O2 N1 O2 -27.411(8) 103_656 . . 82_545 ?
Ce01 O2 N1 O2 -27.410(8) . . . 31_554 ?
Ce01 O2 N1 O2 152.589(8) 103_656 . . 154_565 ?
Ce01 O2 N1 O2 152.589(8) 103_656 . . 31_554 ?
Ce01 O2 N1 O2 152.590(8) . . . 103_656 ?
Ce01 O2 N1 O2 152.590(8) . . . 82_545 ?
Ce01 O2 N1 O2 -27.411(8) 103_656 . . 103_656 ?
Ce01 O2 N1 O2 -27.410(8) . . . 154_565 ?
Ce01 O0AA C2 O003 0.000(1) . . . . ?
Ce01 O0AA C2 C1 180.000(1) . . . . ?
O002 C006 C007 C005 179.3(4) . . . . ?
C005 C005 C007 C006 -177.9(3) 186_566 . . . ?
C005 C005 C007 C006 1.1(5) 157_665 . . . ?
C006 C006 C007 C005 -1.1(5) 157_665 . . . ?
O2 O2 N1 O2 180.0 154_565 . . 103_656 ?
O2 O2 N1 O2 180.000(0) 103_656 . . 154_565 ?
O2 O2 N1 O2 0.000(1) 103_656 . . 82_545 ?
O2 O2 N1 O2 180.000(1) 154_565 . . 82_545 ?
O2 O2 N1 O2 0.000(1) 154_565 . . 31_554 ?
O2 O2 N1 O2 180.000(1) 103_656 . . 31_554 ?
C1 C1 C2 O003 180.000(2) 52_455 . . . ?
C1 C1 C2 O0AA 0.000(3) 52_455 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1009 electrons were 
found in a volume of 23754Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.727[C5H10N2O] per Unit Cell 
which account for 992 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.709 -0.483 -0.919 23753.6 1009.4 '16 C5H10N2O'
2 0.125 0.125 0.625 7.2 0.0 ?
3 0.125 0.625 0.125 7.2 0.0 ?
4 0.375 0.375 0.375 7.2 0.0 ?
5 0.375 0.875 0.875 7.2 0.0 ?
6 0.625 0.125 0.125 7.2 0.0 ?
7 0.625 0.625 0.625 7.2 0.0 ?
8 0.875 0.375 0.875 7.2 0.0 ?
9 0.875 0.875 0.375 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 'Solvothermal Synthesis'
