# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_cubicfm3m_a
_database_code_depnum_ccdc_archive 'CCDC 1837814'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2016-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C336 Np24 O128, 56(O), 3(H16)'
_chemical_formula_sum            'C336 H Np24 O184'
_chemical_formula_weight         12668.37
_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'
Np Np -11.4937 4.1493 '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'
H H 0.0000 0.0000 '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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+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'
'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, 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'
'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'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+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, 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'
'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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+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, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'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, 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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+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'
'-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, -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'
'-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'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+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, -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'
'-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'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+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, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-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, -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'
'-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'

_cell_length_a                   27.6042(12)
_cell_length_b                   27.6042(12)
_cell_length_c                   27.6042(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21034(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100.25
_cell_measurement_theta_max      30.431
_cell_measurement_theta_min      2.447
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0405 before and 0.0305 after correction.
The Ratio of minimum to maximum transmission is 0.8867.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5721
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.233
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0074
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            59776
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.447
_diffrn_ambient_temperature      100.25
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1548
_reflns_number_total             1642
_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       '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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.472
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.902
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+389.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O1B)=0.16667*(1-FVAR(2))
 Sof(O1A)=0.16667*FVAR(2)
 Fixed Sof: C2B(0.25) C3B(0.25) H1WB(0.125) H1WA(0.125) C3A(0.25) C2A(0.25)
3.a Rotating group:
 O1W(H1WB,H1WA)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
Np1 Np 0.5000 0.40322(2) 0.5000 0.00894(13) Uani 1 8 d S T P . .
O1L O 0.42265(16) 0.36408(16) 0.5000 0.0335(10) Uani 1 2 d S T P A .
C5 C 0.37928(18) 0.37928(18) 0.5000 0.0326(18) Uani 1 4 d S T P . .
C1 C 0.3408(2) 0.3408(2) 0.5000 0.046(3) Uani 1 4 d S T P A .
C4 C 0.2689(3) 0.2689(3) 0.5000 0.059(3) Uiso 1 4 d S T P . .
O1B O 0.5540(3) 0.4460(3) 0.4460(3) 0.013(3) Uiso 0.50(3) 6 d S T P A 2
C2B C 0.3538(5) 0.2914(5) 0.5000 0.036(3) Uiso 0.5 2 d S T P A 2
C3B C 0.3178(6) 0.2560(6) 0.5000 0.042(3) Uiso 0.5 2 d S T P A 2
O1W O 0.5000 0.3055(11) 0.5000 0.177(12) Uani 1 8 d S T P . .
H1WB H 0.4764 0.2114 0.5121 0.266 Uiso 0.125 1 d GR . . . .
H1WA H 0.5236 0.2114 0.4879 0.266 Uiso 0.125 1 d GR . . . .
O2W O 0.6198(7) 0.3802(7) 0.3802(7) 0.194(12) Uiso 1 6 d S T P . .
O1A O 0.5400(3) 0.4600(3) 0.4600(3) 0.010(3) Uiso 0.50(3) 6 d S T P A 1
C3A C 0.3161(7) 0.2588(7) 0.5225(7) 0.032(3) Uiso 0.25 1 d . . . A 1
C2A C 0.3522(6) 0.2941(6) 0.5209(6) 0.029(3) Uiso 0.25 1 d . . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Np1 O1L 2.393(4) . ?
Np1 O1L 2.393(4) 21_556 ?
Np1 O1L 2.393(4) 23_655 ?
Np1 O1L 2.393(4) 3_656 ?
Np1 O1B 2.416(6) 98_556 ?
Np1 O1B 2.416(6) . ?
Np1 O1B 2.416(6) 3_656 ?
Np1 O1B 2.416(6) 100_655 ?
Np1 O1A 2.212(2) 98_556 ?
Np1 O1A 2.212(2) 100_655 ?
Np1 O1A 2.212(2) . ?
Np1 O1A 2.212(2) 3_656 ?
O1L C5 1.268(6) . ?
C5 O1L 1.268(6) 13_556 ?
C5 C1 1.501(11) . ?
C1 C2B 1.411(15) 13_556 ?
C1 C2B 1.411(15) . ?
C1 C2A 1.447(18) . ?
C1 C2A 1.447(18) 110 ?
C1 C2A 1.447(18) 13_556 ?
C1 C2A 1.447(18) 98_556 ?
C4 C4 1.47(3) 169_556 ?
C4 C3B 1.396(17) 13_556 ?
C4 C3B 1.396(17) . ?
C4 C3A 1.47(2) . ?
C4 C3A 1.47(2) 13_556 ?
C4 C3A 1.47(2) 110 ?
C4 C3A 1.47(2) 98_556 ?
O1B Np1 2.416(6) 105_666 ?
O1B Np1 2.416(6) 5 ?
C2B C3B 1.39(2) . ?
O1W H1WB 2.6985 . ?
O1W H1WA 2.6985 . ?
O1A Np1 2.212(2) 105_666 ?
O1A Np1 2.212(2) 5 ?
C3A C3A 1.24(4) 98_556 ?
C3A C2A 1.39(2) . ?
C3A C2A 1.84(3) 98_556 ?
C2A C3A 1.84(2) 98_556 ?
C2A C2A 1.15(4) 98_556 ?

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
O1L Np1 O1L 78.24(10) . 23_655 ?
O1L Np1 O1L 78.24(10) 21_556 3_656 ?
O1L Np1 O1L 78.24(10) 23_655 3_656 ?
O1L Np1 O1L 78.24(10) . 21_556 ?
O1L Np1 O1L 126.3(2) 23_655 21_556 ?
O1L Np1 O1L 126.3(2) . 3_656 ?
O1L Np1 O1B 140.45(5) 23_655 98_556 ?
O1L Np1 O1B 140.45(5) 23_655 3_656 ?
O1L Np1 O1B 70.7(3) 23_655 . ?
O1L Np1 O1B 70.7(3) 21_556 98_556 ?
O1L Np1 O1B 140.45(5) 3_656 3_656 ?
O1L Np1 O1B 70.7(3) 3_656 98_556 ?
O1L Np1 O1B 70.7(3) 3_656 . ?
O1L Np1 O1B 70.7(3) . 100_655 ?
O1L Np1 O1B 70.7(3) 21_556 3_656 ?
O1L Np1 O1B 70.7(3) 23_655 100_655 ?
O1L Np1 O1B 140.45(5) . . ?
O1L Np1 O1B 140.45(5) 21_556 100_655 ?
O1L Np1 O1B 140.45(5) 21_556 . ?
O1L Np1 O1B 140.45(5) 3_656 100_655 ?
O1L Np1 O1B 70.7(3) . 3_656 ?
O1L Np1 O1B 140.45(5) . 98_556 ?
O1B Np1 O1B 76.2(3) 98_556 3_656 ?
O1B Np1 O1B 121.5(6) 3_656 . ?
O1B Np1 O1B 76.2(3) 100_655 . ?
O1B Np1 O1B 76.2(3) 100_655 3_656 ?
O1B Np1 O1B 76.2(3) 98_556 . ?
O1B Np1 O1B 121.5(6) 98_556 100_655 ?
O1A Np1 O1L 139.91(10) 98_556 . ?
O1A Np1 O1L 82.8(3) 100_655 23_655 ?
O1A Np1 O1L 82.8(3) 3_656 21_556 ?
O1A Np1 O1L 139.91(10) . . ?
O1A Np1 O1L 82.8(3) . 3_656 ?
O1A Np1 O1L 82.8(3) 3_656 . ?
O1A Np1 O1L 139.91(11) 100_655 3_656 ?
O1A Np1 O1L 82.8(3) 100_655 . ?
O1A Np1 O1L 139.91(11) . 21_556 ?
O1A Np1 O1L 139.91(11) 98_556 23_655 ?
O1A Np1 O1L 139.91(11) 3_656 3_656 ?
O1A Np1 O1L 82.8(3) . 23_655 ?
O1A Np1 O1L 139.91(10) 100_655 21_556 ?
O1A Np1 O1L 139.91(10) 3_656 23_655 ?
O1A Np1 O1L 82.8(3) 98_556 3_656 ?
O1A Np1 O1L 82.8(3) 98_556 21_556 ?
O1A Np1 O1A 59.8(4) 98_556 . ?
O1A Np1 O1A 89.7(7) 98_556 100_655 ?
O1A Np1 O1A 59.8(4) 3_656 100_655 ?
O1A Np1 O1A 59.8(4) 98_556 3_656 ?
O1A Np1 O1A 89.7(7) . 3_656 ?
O1A Np1 O1A 59.8(4) . 100_655 ?
C5 O1L Np1 133.9(4) . . ?
O1L C5 O1L 128.6(7) 13_556 . ?
O1L C5 C1 115.7(3) 13_556 . ?
O1L C5 C1 115.7(3) . . ?
C2B C1 C5 120.3(7) 13_556 . ?
C2B C1 C5 120.3(7) . . ?
C2B C1 C2B 119.3(13) 13_556 . ?
C2A C1 C5 118.5(8) 98_556 . ?
C2A C1 C5 118.5(8) 110 . ?
C2A C1 C5 118.5(8) . . ?
C2A C1 C5 118.5(8) 13_556 . ?
C2A C1 C2A 47.0(14) . 98_556 ?
C2A C1 C2A 123.0(15) 98_556 110 ?
C2A C1 C2A 103.1(15) . 110 ?
C2A C1 C2A 103.1(15) 13_556 98_556 ?
C2A C1 C2A 123.0(15) . 13_556 ?
C2A C1 C2A 47.0(14) 13_556 110 ?
C3B C4 C4 120.2(8) 13_556 169_556 ?
C3B C4 C4 120.2(8) . 169_556 ?
C3B C4 C3B 119.6(17) 13_556 . ?
C3A C4 C4 119.6(9) 98_556 169_556 ?
C3A C4 C4 119.6(9) . 169_556 ?
C3A C4 C4 119.6(9) 110 169_556 ?
C3A C4 C4 119.6(9) 13_556 169_556 ?
C3A C4 C3A 50.0(14) 110 13_556 ?
C3A C4 C3A 120.9(18) 13_556 . ?
C3A C4 C3A 50.0(14) 98_556 . ?
C3A C4 C3A 120.9(18) 110 98_556 ?
C3A C4 C3A 98.9(16) 13_556 98_556 ?
C3A C4 C3A 98.9(16) 110 . ?
Np1 O1B Np1 102.9(4) 105_666 . ?
Np1 O1B Np1 102.9(4) 105_666 5 ?
Np1 O1B Np1 102.9(4) 5 . ?
C3B C2B C1 119.9(13) . . ?
C4 C3B C2B 120.7(14) . . ?
Np1 O1W H1WB 164.3 . . ?
Np1 O1W H1WA 164.3 . . ?
H1WB O1W H1WA 31.4 . . ?
Np1 O1A Np1 117.3(2) 105_666 . ?
Np1 O1A Np1 117.3(2) 5 . ?
Np1 O1A Np1 117.3(2) 105_666 5 ?
C4 C3A C2A 96.0(12) . 98_556 ?
C3A C3A C4 65.0(7) 98_556 . ?
C3A C3A C2A 49.3(8) 98_556 98_556 ?
C3A C3A C2A 88.1(11) 98_556 . ?
C2A C3A C4 119.2(16) . . ?
C2A C3A C2A 38.9(13) . 98_556 ?
C1 C2A C3A 95.4(11) . 98_556 ?
C3A C2A C1 118.8(15) . . ?
C3A C2A C3A 42.6(13) . 98_556 ?
C2A C2A C1 66.5(7) 98_556 . ?
C2A C2A C3A 91.9(11) 98_556 . ?
C2A C2A C3A 49.3(8) 98_556 98_556 ?

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
Np1 O1L C5 O1L 0.0 . . . 13_556 ?
Np1 O1L C5 C1 180.0 . . . . ?
O1L C5 C1 C2B 180.0 13_556 . . . ?
O1L C5 C1 C2B 180.0 . . . 13_556 ?
O1L C5 C1 C2B 0.0 13_556 . . 13_556 ?
O1L C5 C1 C2B 0.0 . . . . ?
O1L C5 C1 C2A 153.0(8) . . . 110 ?
O1L C5 C1 C2A -27.0(8) . . . 98_556 ?
O1L C5 C1 C2A 153.0(8) 13_556 . . 98_556 ?
O1L C5 C1 C2A 27.0(8) . . . . ?
O1L C5 C1 C2A -27.0(8) 13_556 . . 110 ?
O1L C5 C1 C2A 27.0(8) 13_556 . . 13_556 ?
O1L C5 C1 C2A -153.0(8) 13_556 . . . ?
O1L C5 C1 C2A -153.0(8) . . . 13_556 ?
C5 C1 C2B C3B 180.0 . . . . ?
C5 C1 C2A C3A -144.5(7) . . . 98_556 ?
C5 C1 C2A C3A 177.8(12) . . . . ?
C5 C1 C2A C2A -103.7(6) . . . 98_556 ?
C1 C2B C3B C4 0.0 . . . . ?
C4 C4 C3B C2B 180.0 169_556 . . . ?
C4 C4 C3A C3A 105.4(6) 169_556 . . 98_556 ?
C4 C4 C3A C2A 177.8(12) 169_556 . . . ?
C4 C4 C3A C2A 144.7(7) 169_556 . . 98_556 ?
C4 C3A C2A C1 4(2) . . . . ?
C4 C3A C2A C3A -59.8(13) . . . 98_556 ?
C4 C3A C2A C2A -59.8(13) . . . 98_556 ?
C2B C1 C2B C3B 0.0 13_556 . . . ?
C3B C4 C3B C2B 0.0 13_556 . . . ?
C3A C4 C3A C3A -74.6(6) 13_556 . . 98_556 ?
C3A C4 C3A C3A -123.1(13) 110 . . 98_556 ?
C3A C4 C3A C2A 72.4(16) 98_556 . . . ?
C3A C4 C3A C2A -83.7(13) 110 . . 98_556 ?
C3A C4 C3A C2A -51(2) 110 . . . ?
C3A C4 C3A C2A 39.4(11) 98_556 . . 98_556 ?
C3A C4 C3A C2A -35.3(7) 13_556 . . 98_556 ?
C3A C4 C3A C2A -2.2(12) 13_556 . . . ?
C3A C3A C2A C1 64.1(13) 98_556 . . . ?
C3A C3A C2A C2A -0.002(4) 98_556 . . 98_556 ?
C2A C1 C2A C3A 82.3(13) 110 . . 98_556 ?
C2A C1 C2A C3A 35.5(7) 13_556 . . 98_556 ?
C2A C1 C2A C3A -40.9(10) 98_556 . . 98_556 ?
C2A C1 C2A C3A -2.2(12) 13_556 . . . ?
C2A C1 C2A C3A 45(2) 110 . . . ?
C2A C1 C2A C3A -78.5(16) 98_556 . . . ?
C2A C1 C2A C2A 76.3(6) 13_556 . . 98_556 ?
C2A C1 C2A C2A 123.2(12) 110 . . 98_556 ?
C2A C3A C2A C1 64.1(13) 98_556 . . . ?
C2A C3A C2A C3A 0.002(4) 98_556 . . 98_556 ?

_shelx_SHELXL_version_number     2014/7
_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_nm8training_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1837987'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(Np1 4+)2(C8 O4 H4 2-)2(C3 N1 O1 H7)'
_chemical_formula_sum            'C22 H22 N2 Np O10'
_chemical_formula_weight         711.41
_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'
Np Np -11.4937 4.1493 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.3450(7)
_cell_length_b                   11.4621(4)
_cell_length_c                   13.3406(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.4300(10)
_cell_angle_gamma                90
_cell_volume                     2299.89(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    297.31
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    4.580
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_temperature      297.31
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1807
_reflns_number_total             2029
_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       '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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.130
_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)+13.8292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C4, C5, C6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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
Np1 Np 0.5000 0.13028(2) 0.7500 0.01837(12) Uani 1 2 d S T P . .
O1 O 0.5266(3) 0.3228(3) 0.8324(3) 0.0369(10) Uani 1 1 d . . . . .
O2 O 0.5458(3) 0.9343(3) 0.6979(3) 0.0402(10) Uani 1 1 d . . . . .
O3 O 0.6423(3) 0.1992(4) 0.7176(3) 0.0455(11) Uani 1 1 d . . . . .
O4 O 0.5529(3) 0.1372(3) 0.5842(3) 0.0404(10) Uani 1 1 d . . . . .
O5 O 0.3827(3) 0.0817(3) 0.6165(3) 0.0393(10) Uani 1 1 d . . . . .
N1 N 0.2769(3) 0.0821(4) 0.4740(4) 0.0394(13) Uani 1 1 d . . . . .
C1 C 0.5000 0.3782(7) 0.7500 0.0301(18) Uani 1 2 d S T P . .
C2 C 0.5000 0.5095(7) 0.7500 0.032(2) Uani 1 2 d S T P . .
C3 C 0.4828(4) 0.5678(5) 0.8328(5) 0.0387(16) Uani 1 1 d . . . . .
H3 H 0.4732 0.5265 0.8895 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4795(4) 0.6883(5) 0.8327(5) 0.0433(16) Uani 1 1 d . U . . .
H4 H 0.4638 0.7279 0.8874 0.052 Uiso 1 1 calc R . . . .
C5 C 0.5000 0.7508(6) 0.7500 0.033(2) Uani 1 2 d S TU P . .
C6 C 0.5000 0.8842(6) 0.7500 0.0218(15) Uani 1 2 d S TU P . .
C7 C 0.6229(3) 0.1820(4) 0.6258(4) 0.0163(11) Uani 1 1 d . . . . .
C8 C 0.6902(4) 0.2164(5) 0.5609(5) 0.0335(14) Uani 1 1 d . . . . .
C9 C 0.6711(4) 0.1969(5) 0.4562(5) 0.0418(16) Uani 1 1 d . . . . .
H9 H 0.6177 0.1616 0.4264 0.050 Uiso 1 1 calc R . . . .
C10 C 0.7301(4) 0.2293(5) 0.3957(5) 0.0427(16) Uani 1 1 d . . . . .
H10 H 0.7167 0.2147 0.3258 0.051 Uiso 1 1 calc R . . . .
C11 C 0.3598(4) 0.0839(4) 0.5227(5) 0.0349(15) Uani 1 1 d . . . . .
H11 H 0.4040 0.0870 0.4841 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2053(4) 0.0773(7) 0.5299(6) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.2240 0.1138 0.5955 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.1900 -0.0026 0.5393 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.1544 0.1177 0.4921 0.097 Uiso 1 1 calc GR . . . .
C13 C 0.2520(5) 0.0792(7) 0.3623(5) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.2151 0.1453 0.3388 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.2198 0.0087 0.3412 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.3046 0.0818 0.3337 0.101 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
Np1 O1 2.463(3) . ?
Np1 O1 2.463(3) 2_656 ?
Np1 O2 2.493(3) 1_545 ?
Np1 O2 2.493(3) 2_646 ?
Np1 O3 2.441(4) 2_656 ?
Np1 O3 2.441(4) . ?
Np1 O4 2.504(4) . ?
Np1 O4 2.504(4) 2_656 ?
Np1 O5 2.334(4) . ?
Np1 O5 2.334(4) 2_656 ?
Np1 C7 2.810(5) . ?
Np1 C7 2.810(5) 2_656 ?
O1 C1 1.265(5) . ?
O2 Np1 2.493(3) 1_565 ?
O2 C6 1.224(5) . ?
O3 C7 1.217(6) . ?
O4 C7 1.222(6) . ?
O5 C11 1.231(7) . ?
N1 C11 1.308(7) . ?
N1 C12 1.446(8) . ?
N1 C13 1.464(8) . ?
C1 O1 1.265(5) 2_656 ?
C1 C2 1.505(10) . ?
C2 C3 1.361(7) . ?
C2 C3 1.361(7) 2_656 ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(7) . ?
C5 C4 1.402(7) 2_656 ?
C5 C6 1.530(10) . ?
C6 Np1 2.820(7) 1_565 ?
C6 O2 1.224(5) 2_656 ?
C7 C8 1.524(7) . ?
C8 C9 1.388(8) . ?
C8 C10 1.392(8) 7_656 ?
C9 H9 0.9300 . ?
C9 C10 1.378(8) . ?
C10 C8 1.392(8) 7_656 ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 Np1 O1 52.75(18) . 2_656 ?
O1 Np1 O2 154.26(13) . 1_545 ?
O1 Np1 O2 135.55(13) 2_656 1_545 ?
O1 Np1 O2 154.26(13) 2_656 2_646 ?
O1 Np1 O2 135.54(13) . 2_646 ?
O1 Np1 O4 68.37(13) . 2_656 ?
O1 Np1 O4 108.19(13) . . ?
O1 Np1 O4 108.19(13) 2_656 2_656 ?
O1 Np1 O4 68.37(13) 2_656 . ?
O1 Np1 C7 90.17(14) 2_656 2_656 ?
O1 Np1 C7 90.17(14) . . ?
O1 Np1 C7 67.59(13) 2_656 . ?
O1 Np1 C7 67.59(13) . 2_656 ?
O2 Np1 O2 51.40(18) 2_646 1_545 ?
O2 Np1 O4 115.65(13) 2_646 . ?
O2 Np1 O4 115.66(13) 1_545 2_656 ?
O2 Np1 O4 67.90(13) 1_545 . ?
O2 Np1 O4 67.90(13) 2_646 2_656 ?
O2 Np1 C7 127.85(13) 1_545 2_656 ?
O2 Np1 C7 127.85(13) 2_646 . ?
O2 Np1 C7 76.52(13) 1_545 . ?
O2 Np1 C7 76.52(13) 2_646 2_656 ?
O3 Np1 O1 73.39(14) . . ?
O3 Np1 O1 73.39(14) 2_656 2_656 ?
O3 Np1 O1 72.89(14) . 2_656 ?
O3 Np1 O1 72.89(14) 2_656 . ?
O3 Np1 O2 86.04(14) 2_656 2_646 ?
O3 Np1 O2 130.73(14) 2_656 1_545 ?
O3 Np1 O2 130.73(13) . 2_646 ?
O3 Np1 O2 86.04(14) . 1_545 ?
O3 Np1 O3 142.2(2) . 2_656 ?
O3 Np1 O4 127.18(14) 2_656 . ?
O3 Np1 O4 127.18(14) . 2_656 ?
O3 Np1 O4 51.34(13) 2_656 2_656 ?
O3 Np1 O4 51.34(13) . . ?
O3 Np1 C7 139.92(14) . 2_656 ?
O3 Np1 C7 25.59(13) . . ?
O3 Np1 C7 139.92(14) 2_656 . ?
O3 Np1 C7 25.60(13) 2_656 2_656 ?
O4 Np1 O4 176.39(18) 2_656 . ?
O4 Np1 C7 152.53(13) 2_656 . ?
O4 Np1 C7 25.77(13) . . ?
O4 Np1 C7 152.53(13) . 2_656 ?
O4 Np1 C7 25.77(13) 2_656 2_656 ?
O5 Np1 O1 126.06(13) 2_656 2_656 ?
O5 Np1 O1 80.71(13) . 2_656 ?
O5 Np1 O1 80.72(13) 2_656 . ?
O5 Np1 O1 126.06(13) . . ?
O5 Np1 O2 77.86(14) 2_656 2_646 ?
O5 Np1 O2 77.33(14) . 2_646 ?
O5 Np1 O2 77.33(14) 2_656 1_545 ?
O5 Np1 O2 77.86(14) . 1_545 ?
O5 Np1 O3 121.58(15) . . ?
O5 Np1 O3 68.33(14) . 2_656 ?
O5 Np1 O3 121.58(15) 2_656 2_656 ?
O5 Np1 O3 68.33(14) 2_656 . ?
O5 Np1 O4 70.68(14) . . ?
O5 Np1 O4 70.68(14) 2_656 2_656 ?
O5 Np1 O4 110.24(14) . 2_656 ?
O5 Np1 O4 110.24(14) 2_656 . ?
O5 Np1 O5 152.41(19) . 2_656 ?
O5 Np1 C7 96.12(15) 2_656 2_656 ?
O5 Np1 C7 89.66(15) . 2_656 ?
O5 Np1 C7 96.12(15) . . ?
O5 Np1 C7 89.66(15) 2_656 . ?
C7 Np1 C7 155.62(19) . 2_656 ?
C1 O1 Np1 93.8(4) . . ?
C6 O2 Np1 92.2(4) . 1_565 ?
C7 O3 Np1 94.4(3) . . ?
C7 O4 Np1 91.2(3) . . ?
C11 O5 Np1 142.4(4) . . ?
C11 N1 C12 120.5(5) . . ?
C11 N1 C13 122.6(6) . . ?
C12 N1 C13 116.9(5) . . ?
O1 C1 Np1 59.9(3) 2_656 . ?
O1 C1 Np1 59.9(3) . . ?
O1 C1 O1 119.7(7) 2_656 . ?
O1 C1 C2 120.1(3) 2_656 . ?
O1 C1 C2 120.1(3) . . ?
C2 C1 Np1 180.0 . . ?
C3 C2 C1 119.4(4) 2_656 . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C3 121.1(7) 2_656 . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C4 118.7(7) . 2_656 ?
C4 C5 C6 120.7(4) . . ?
C4 C5 C6 120.7(4) 2_656 . ?
O2 C6 Np1 62.1(4) . 1_565 ?
O2 C6 Np1 62.1(4) 2_656 1_565 ?
O2 C6 O2 124.1(7) 2_656 . ?
O2 C6 C5 117.9(4) 2_656 . ?
O2 C6 C5 117.9(4) . . ?
C5 C6 Np1 180.0 . 1_565 ?
O3 C7 Np1 60.0(3) . . ?
O3 C7 O4 122.9(5) . . ?
O3 C7 C8 118.1(5) . . ?
O4 C7 Np1 63.0(3) . . ?
O4 C7 C8 119.0(5) . . ?
C8 C7 Np1 177.0(3) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 C10 118.9(6) . 7_656 ?
C10 C8 C7 121.2(5) 7_656 . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C10 H10 119.9 7_656 . ?
C9 C10 C8 120.2(6) . 7_656 ?
C9 C10 H10 119.9 . . ?
O5 C11 N1 123.9(6) . . ?
O5 C11 H11 118.0 . . ?
N1 C11 H11 118.0 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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_1440cubf_a
_database_code_depnum_ccdc_archive 'CCDC 1837817'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2017-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C336 O140 Th24)'
_chemical_formula_sum            'C168 O70 Th12'
_chemical_formula_weight         5922.16
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+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'
'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, 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'
'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'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+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, 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'
'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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+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, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'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, 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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+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'
'-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, -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'
'-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'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+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, -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'
'-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'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+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, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-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, -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'
'-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'

_cell_length_a                   27.9879(11)
_cell_length_b                   27.9879(11)
_cell_length_c                   27.9879(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21924(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.977
_cell_measurement_theta_min      2.413
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.8373.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5296
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.327
_diffrn_reflns_theta_min         1.260
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                871
_reflns_number_total             1177
_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       '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    ?
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+440.3888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(O1B)=0.16667*(1-FVAR(2))
 Sof(O1A)=0.16667*FVAR(2)
 Fixed Sof: C2B(0.25) C3B(0.25) C3A(0.25) C2A(0.25) O1W(0.0625)
;
_atom_sites_solution_hydrogens   .
_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
Th1 Th 0.5000 0.39972(3) 0.5000 0.0218(4) Uani 1 8 d S T P . .
O2 O 0.4199(4) 0.3632(4) 0.5000 0.055(4) Uani 1 2 d S T P A .
C5 C 0.3776(6) 0.3776(6) 0.5000 0.049(7) Uani 1 4 d S T P . .
C1 C 0.3400(6) 0.3400(6) 0.5000 0.060(8) Uani 1 4 d S T P A .
C4 C 0.2693(8) 0.2693(8) 0.5000 0.076(9) Uiso 1 4 d S T P . .
O1B O 0.5536(11) 0.4464(11) 0.4464(11) 0.025(11) Uiso 0.55(10) 6 d S T P A 2
C2B C 0.3513(14) 0.2923(14) 0.5000 0.046(9) Uiso 0.5 2 d S T P A 2
C3B C 0.3166(13) 0.2566(13) 0.5000 0.042(8) Uiso 0.5 2 d S T P A 2
O1A O 0.5398(12) 0.4602(12) 0.4602(12) 0.019(13) Uiso 0.45(10) 6 d S T P A 1
C3A C 0.311(2) 0.260(2) 0.5265(19) 0.055(14) Uiso 0.25 1 d . . . A 1
C2A C 0.347(2) 0.300(2) 0.524(2) 0.058(15) Uiso 0.25 1 d . . . A 1
O1W O 0.5000 0.3040(13) 0.5000 0.039(11) Uani 0.5 8 d S 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
Th1 O2 2.465(11) . ?
Th1 O2 2.465(11) 21_556 ?
Th1 O2 2.465(11) 23_655 ?
Th1 O2 2.465(11) 3_656 ?
Th1 O1B 2.49(2) 98_556 ?
Th1 O1B 2.49(2) . ?
Th1 O1B 2.49(2) 100_655 ?
Th1 O1B 2.49(2) 3_656 ?
Th1 O1A 2.313(8) . ?
Th1 O1A 2.313(8) 100_655 ?
Th1 O1A 2.313(8) 98_556 ?
Th1 O1A 2.313(8) 3_656 ?
Th1 O1W 2.68(4) . ?
O2 C5 1.250(16) . ?
C5 O2 1.250(16) 13_556 ?
C5 C1 1.49(3) . ?
C1 C2B 1.37(4) 13_556 ?
C1 C2B 1.37(4) . ?
C1 C2A 1.33(6) 98_556 ?
C1 C2A 1.33(6) . ?
C1 C2A 1.33(6) 13_556 ?
C1 C2A 1.33(6) 110 ?
C4 C4 1.53(6) 169_556 ?
C4 C3B 1.37(4) 13_556 ?
C4 C3B 1.37(4) . ?
C4 C3A 1.41(6) 13_556 ?
C4 C3A 1.41(6) 98_556 ?
C4 C3A 1.41(6) . ?
C4 C3A 1.41(6) 110 ?
O1B Th1 2.49(2) 105_666 ?
O1B Th1 2.49(2) 5 ?
C2B C3B 1.39(5) . ?
O1A Th1 2.313(8) 105_666 ?
O1A Th1 2.313(8) 5 ?
C3A C3A 2.03(11) 110 ?
C3A C3A 1.48(11) 98_556 ?
C3A C2A 1.51(9) . ?
C2A C2A 1.89(12) 110 ?
C2A C2A 1.36(12) 98_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Th1 O2 80.1(2) . 23_655 ?
O2 Th1 O2 80.1(2) 23_655 3_656 ?
O2 Th1 O2 131.0(6) . 3_656 ?
O2 Th1 O2 80.1(2) . 21_556 ?
O2 Th1 O2 131.0(6) 23_655 21_556 ?
O2 Th1 O2 80.1(2) 21_556 3_656 ?
O2 Th1 O1B 139.94(11) 3_656 100_655 ?
O2 Th1 O1B 70.7(9) 3_656 . ?
O2 Th1 O1B 70.7(9) 23_655 . ?
O2 Th1 O1B 139.94(11) 23_655 3_656 ?
O2 Th1 O1B 70.7(9) 23_655 100_655 ?
O2 Th1 O1B 139.94(11) 3_656 3_656 ?
O2 Th1 O1B 70.7(9) . 3_656 ?
O2 Th1 O1B 139.94(11) . 98_556 ?
O2 Th1 O1B 70.7(9) 21_556 3_656 ?
O2 Th1 O1B 139.94(11) 23_655 98_556 ?
O2 Th1 O1B 139.94(11) . . ?
O2 Th1 O1B 70.7(9) 21_556 98_556 ?
O2 Th1 O1B 139.94(11) 21_556 . ?
O2 Th1 O1B 70.7(9) 3_656 98_556 ?
O2 Th1 O1B 70.7(9) . 100_655 ?
O2 Th1 O1B 139.94(11) 21_556 100_655 ?
O2 Th1 O1W 65.5(3) . . ?
O2 Th1 O1W 65.5(3) 3_656 . ?
O2 Th1 O1W 65.5(3) 21_556 . ?
O2 Th1 O1W 65.5(3) 23_655 . ?
O1B Th1 O1B 117(2) 98_556 100_655 ?
O1B Th1 O1B 117(2) 3_656 . ?
O1B Th1 O1B 74.0(11) 100_655 . ?
O1B Th1 O1B 74.0(11) 100_655 3_656 ?
O1B Th1 O1B 74.0(11) 98_556 . ?
O1B Th1 O1B 74.0(11) 98_556 3_656 ?
O1B Th1 O1W 121.6(12) 100_655 . ?
O1B Th1 O1W 121.6(12) 3_656 . ?
O1B Th1 O1W 121.6(12) . . ?
O1B Th1 O1W 121.6(12) 98_556 . ?
O1A Th1 O2 137.9(5) 3_656 23_655 ?
O1A Th1 O2 82.2(11) 98_556 3_656 ?
O1A Th1 O2 82.2(11) 100_655 . ?
O1A Th1 O2 82.2(11) 3_656 21_556 ?
O1A Th1 O2 137.9(5) . 21_556 ?
O1A Th1 O2 82.2(11) 100_655 23_655 ?
O1A Th1 O2 82.2(11) . 23_655 ?
O1A Th1 O2 137.9(5) 100_655 3_656 ?
O1A Th1 O2 137.9(5) 3_656 3_656 ?
O1A Th1 O2 137.9(5) . . ?
O1A Th1 O2 137.9(5) 98_556 23_655 ?
O1A Th1 O2 137.9(5) 98_556 . ?
O1A Th1 O2 82.2(11) 98_556 21_556 ?
O1A Th1 O2 82.2(11) . 3_656 ?
O1A Th1 O2 82.2(11) 3_656 . ?
O1A Th1 O2 137.9(5) 100_655 21_556 ?
O1A Th1 O1A 86(3) . 3_656 ?
O1A Th1 O1A 57.7(17) . 100_655 ?
O1A Th1 O1A 86(3) 98_556 100_655 ?
O1A Th1 O1A 57.7(17) 98_556 3_656 ?
O1A Th1 O1A 57.7(17) . 98_556 ?
O1A Th1 O1A 57.7(17) 3_656 100_655 ?
O1A Th1 O1W 137.0(15) 3_656 . ?
O1A Th1 O1W 137.0(15) 100_655 . ?
O1A Th1 O1W 137.0(15) . . ?
O1A Th1 O1W 137.0(15) 98_556 . ?
C5 O2 Th1 136.7(13) . . ?
O2 C5 O2 128(2) 13_556 . ?
O2 C5 C1 116.2(11) 13_556 . ?
O2 C5 C1 116.2(11) . . ?
C2B C1 C5 121.6(18) . . ?
C2B C1 C5 121.6(18) 13_556 . ?
C2B C1 C2B 117(4) . 13_556 ?
C2A C1 C5 119(3) 98_556 . ?
C2A C1 C5 119(3) 13_556 . ?
C2A C1 C5 119(3) . . ?
C2A C1 C5 119(3) 110 . ?
C2A C1 C2A 121(6) . 13_556 ?
C2A C1 C2A 121(6) 98_556 110 ?
C2A C1 C2A 90(5) . 110 ?
C2A C1 C2A 61(5) . 98_556 ?
C2A C1 C2A 61(5) 13_556 110 ?
C2A C1 C2A 90(5) 13_556 98_556 ?
C3B C4 C4 120(2) . 169_556 ?
C3B C4 C4 120(2) 13_556 169_556 ?
C3B C4 C3B 120(4) 13_556 . ?
C3A C4 C4 117(3) 110 169_556 ?
C3A C4 C4 117(3) 13_556 169_556 ?
C3A C4 C4 117(3) 98_556 169_556 ?
C3A C4 C4 117(3) . 169_556 ?
C3A C4 C3A 92(5) . 110 ?
C3A C4 C3A 64(5) 110 13_556 ?
C3A C4 C3A 92(5) 98_556 13_556 ?
C3A C4 C3A 64(5) . 98_556 ?
C3A C4 C3A 126(6) 110 98_556 ?
C3A C4 C3A 126(6) . 13_556 ?
Th1 O1B Th1 105.6(13) . 105_666 ?
Th1 O1B Th1 105.6(13) 105_666 5 ?
Th1 O1B Th1 105.6(13) . 5 ?
C1 C2B C3B 122(3) . . ?
C4 C3B C2B 119(3) . . ?
Th1 O1A Th1 118.2(7) 5 105_666 ?
Th1 O1A Th1 118.2(7) . 5 ?
Th1 O1A Th1 118.2(7) . 105_666 ?
C4 C3A C3A 58(2) . 98_556 ?
C4 C3A C3A 44(2) . 110 ?
C4 C3A C2A 113(5) . . ?
C3A C3A C3A 90.004(5) 98_556 110 ?
C3A C3A C2A 88(3) 98_556 . ?
C2A C3A C3A 87(3) . 110 ?
C1 C2A C3A 123(5) . . ?
C1 C2A C2A 45(3) . 110 ?
C1 C2A C2A 59(2) . 98_556 ?
C3A C2A C2A 93(3) . 110 ?
C2A C2A C3A 92(3) 98_556 . ?
C2A C2A C2A 90.003(4) 98_556 110 ?

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
Th1 O2 C5 O2 0.0 . . . 13_556 ?
Th1 O2 C5 C1 180.0 . . . . ?
O2 C5 C1 C2B 180.0 . . . 13_556 ?
O2 C5 C1 C2B 0.0 13_556 . . 13_556 ?
O2 C5 C1 C2B 0.0 . . . . ?
O2 C5 C1 C2B 180.0 13_556 . . . ?
O2 C5 C1 C2A 144(3) . . . 110 ?
O2 C5 C1 C2A -144(3) 13_556 . . . ?
O2 C5 C1 C2A -36(3) . . . 98_556 ?
O2 C5 C1 C2A 36(3) 13_556 . . 13_556 ?
O2 C5 C1 C2A 36(3) . . . . ?
O2 C5 C1 C2A -144(3) . . . 13_556 ?
O2 C5 C1 C2A 144(3) 13_556 . . 98_556 ?
O2 C5 C1 C2A -36(3) 13_556 . . 110 ?
C5 C1 C2B C3B 180.0 . . . . ?
C5 C1 C2A C3A 180(4) . . . . ?
C5 C1 C2A C2A 124(4) . . . 110 ?
C5 C1 C2A C2A -109(3) . . . 98_556 ?
C1 C2B C3B C4 0.0 . . . . ?
C4 C4 C3B C2B 180.0 169_556 . . . ?
C4 C4 C3A C3A -122(3) 169_556 . . 110 ?
C4 C4 C3A C3A 108(2) 169_556 . . 98_556 ?
C4 C4 C3A C2A 180(3) 169_556 . . . ?
C4 C3A C2A C1 1(7) . . . . ?
C4 C3A C2A C2A -54(4) . . . 98_556 ?
C4 C3A C2A C2A 36(4) . . . 110 ?
C2B C1 C2B C3B 0.0 13_556 . . . ?
C3B C4 C3B C2B 0.0 13_556 . . . ?
C3A C4 C3A C3A 58(3) 13_556 . . 110 ?
C3A C4 C3A C3A 130(4) 98_556 . . 110 ?
C3A C4 C3A C3A -130(4) 110 . . 98_556 ?
C3A C4 C3A C3A -72(2) 13_556 . . 98_556 ?
C3A C4 C3A C2A -59(6) 110 . . . ?
C3A C4 C3A C2A 0(3) 13_556 . . . ?
C3A C4 C3A C2A 71(5) 98_556 . . . ?
C3A C3A C2A C1 54(4) 98_556 . . . ?
C3A C3A C2A C1 -36(4) 110 . . . ?
C3A C3A C2A C2A -0.001(1) 110 . . 110 ?
C3A C3A C2A C2A -90.1(2) 110 . . 98_556 ?
C3A C3A C2A C2A 90.1(2) 98_556 . . 110 ?
C3A C3A C2A C2A 0.000(9) 98_556 . . 98_556 ?
C2A C1 C2A C3A -71(6) 98_556 . . . ?
C2A C1 C2A C3A 56(7) 110 . . . ?
C2A C1 C2A C3A 0(4) 13_556 . . . ?
C2A C1 C2A C2A 71(3) 13_556 . . 98_556 ?
C2A C1 C2A C2A -56(4) 13_556 . . 110 ?
C2A C1 C2A C2A -126(4) 98_556 . . 110 ?
C2A C1 C2A C2A 126(4) 110 . . 98_556 ?

_shelx_SHELXL_version_number     2014/7
_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_1516fm-3m_a
_database_code_depnum_ccdc_archive 'CCDC 1837818'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2017-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C336 O140 Th24)'
_chemical_formula_sum            'C168 O70 Th12'
_chemical_formula_weight         5922.16
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+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'
'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, 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'
'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'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+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, 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'
'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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+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, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'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, 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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+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'
'-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, -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'
'-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'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+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, -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'
'-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'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+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, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-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, -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'
'-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'

_cell_length_a                   27.9960(15)
_cell_length_b                   27.9960(15)
_cell_length_c                   27.9960(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21943(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    299.18
_cell_measurement_theta_max      29.177
_cell_measurement_theta_min      2.413
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.7898.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5296
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40250
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.429
_diffrn_reflns_theta_min         1.260
_diffrn_ambient_temperature      299.18
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1394
_reflns_number_total             1704
_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       '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    ?
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.302
_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)+(0.0777P)²+200.0672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(O1B)=0.16667*(1-FVAR(2))
 Sof(O1A)=0.16667*FVAR(2)
 Fixed Sof: C2B(0.25) C3B(0.25) C3A(0.25) C2A(0.25) O1W(0.0625)
;
_atom_sites_solution_hydrogens   .
_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
Th1 Th 0.5000 0.39968(2) 0.5000 0.02057(18) Uani 1 8 d S T P . .
O2 O 0.4202(2) 0.3632(2) 0.5000 0.0592(19) Uani 1 2 d S T P A .
C5 C 0.3774(3) 0.3774(3) 0.5000 0.051(3) Uani 1 4 d S T P . .
C1 C 0.3394(3) 0.3394(3) 0.5000 0.065(4) Uani 1 4 d S T P A .
C4 C 0.2686(5) 0.2686(5) 0.5000 0.090(6) Uiso 1 4 d S T P . .
O1B O 0.5540(4) 0.4460(4) 0.4460(4) 0.015(4) Uiso 0.49(4) 6 d S T P A 2
C2B C 0.3502(9) 0.2933(9) 0.5000 0.064(6) Uiso 0.5 2 d S T P A 2
C3B C 0.3144(10) 0.2573(10) 0.5000 0.071(6) Uiso 0.5 2 d S T P A 2
O1A O 0.5398(4) 0.4602(4) 0.4602(4) 0.019(4) Uiso 0.51(4) 6 d S T P A 1
C3A C 0.3115(12) 0.2601(12) 0.5276(11) 0.060(7) Uiso 0.25 1 d . . . A 1
C2A C 0.3476(10) 0.2966(10) 0.5259(9) 0.046(5) Uiso 0.25 1 d . . . A 1
O1W O 0.5000 0.3037(9) 0.5000 0.047(6) Uiso 0.5 8 d S 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
Th1 Th1 3.9717(6) 101_666 ?
Th1 O2 2.456(6) 21_556 ?
Th1 O2 2.456(6) . ?
Th1 O2 2.456(6) 23_655 ?
Th1 O2 2.456(6) 3_656 ?
Th1 O1B 2.500(8) 100_655 ?
Th1 O1B 2.500(8) 98_556 ?
Th1 O1B 2.500(8) . ?
Th1 O1B 2.500(8) 3_656 ?
Th1 O1A 2.314(3) 98_556 ?
Th1 O1A 2.314(3) . ?
Th1 O1A 2.314(3) 100_655 ?
Th1 O1A 2.314(3) 3_656 ?
Th1 O1W 2.69(3) . ?
O2 C5 1.261(9) . ?
C5 O2 1.261(9) 13_556 ?
C5 C1 1.507(16) . ?
C1 C2B 1.32(3) 13_556 ?
C1 C2B 1.32(3) . ?
C1 C2A 1.42(3) 13_556 ?
C1 C2A 1.42(3) 110 ?
C1 C2A 1.42(3) 98_556 ?
C1 C2A 1.42(3) . ?
C4 C4 1.47(4) 169_556 ?
C4 C3B 1.32(3) . ?
C4 C3B 1.32(3) 13_556 ?
C4 C3A 1.45(3) 98_556 ?
C4 C3A 1.45(3) 13_556 ?
C4 C3A 1.45(3) . ?
C4 C3A 1.45(3) 110 ?
O1B Th1 2.500(8) 105_666 ?
O1B Th1 2.500(8) 5 ?
C2B C3B 1.42(4) . ?
O1A Th1 2.314(3) 105_666 ?
O1A Th1 2.314(3) 5 ?
C3A C3A 1.55(6) 98_556 ?
C3A C3A 2.04(6) 110 ?
C3A C2A 1.44(4) . ?
C2A C2A 1.45(5) 98_556 ?
C2A C2A 2.02(5) 110 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Th1 Th1 159.55(17) 23_655 101_666 ?
O2 Th1 Th1 69.55(17) 21_556 101_666 ?
O2 Th1 Th1 107.09(11) . 101_666 ?
O2 Th1 Th1 107.09(11) 3_656 101_666 ?
O2 Th1 O2 80.06(13) 23_655 3_656 ?
O2 Th1 O2 130.9(3) 23_655 21_556 ?
O2 Th1 O2 130.9(3) . 3_656 ?
O2 Th1 O2 80.06(13) 21_556 3_656 ?
O2 Th1 O2 80.06(13) . 23_655 ?
O2 Th1 O2 80.06(13) . 21_556 ?
O2 Th1 O1B 139.95(6) 23_655 98_556 ?
O2 Th1 O1B 70.5(3) . 3_656 ?
O2 Th1 O1B 70.5(3) 21_556 3_656 ?
O2 Th1 O1B 70.5(3) 21_556 98_556 ?
O2 Th1 O1B 70.5(3) 3_656 . ?
O2 Th1 O1B 139.95(6) 3_656 3_656 ?
O2 Th1 O1B 139.94(6) . . ?
O2 Th1 O1B 139.95(6) 3_656 100_655 ?
O2 Th1 O1B 70.5(3) 23_655 . ?
O2 Th1 O1B 70.5(3) 3_656 98_556 ?
O2 Th1 O1B 139.95(6) 23_655 3_656 ?
O2 Th1 O1B 70.5(3) . 100_655 ?
O2 Th1 O1B 139.94(6) . 98_556 ?
O2 Th1 O1B 70.5(3) 23_655 100_655 ?
O2 Th1 O1B 139.95(6) 21_556 100_655 ?
O2 Th1 O1B 139.95(6) 21_556 . ?
O2 Th1 O1W 65.45(17) . . ?
O2 Th1 O1W 65.45(17) 21_556 . ?
O2 Th1 O1W 65.45(17) 23_655 . ?
O2 Th1 O1W 65.45(17) 3_656 . ?
O1B Th1 Th1 37.4(2) 3_656 101_666 ?
O1B Th1 Th1 93.4(3) . 101_666 ?
O1B Th1 Th1 37.4(2) 98_556 101_666 ?
O1B Th1 Th1 93.4(3) 100_655 101_666 ?
O1B Th1 O1B 74.4(4) 100_655 . ?
O1B Th1 O1B 74.4(4) 98_556 . ?
O1B Th1 O1B 74.4(4) 100_655 3_656 ?
O1B Th1 O1B 74.4(4) 98_556 3_656 ?
O1B Th1 O1B 117.4(8) 98_556 100_655 ?
O1B Th1 O1B 117.4(8) 3_656 . ?
O1B Th1 O1W 121.3(4) . . ?
O1B Th1 O1W 121.3(4) 3_656 . ?
O1B Th1 O1W 121.3(4) 98_556 . ?
O1B Th1 O1W 121.3(4) 100_655 . ?
O1A Th1 Th1 79.8(4) 100_655 101_666 ?
O1A Th1 Th1 30.88(11) 3_656 101_666 ?
O1A Th1 Th1 30.88(11) 98_556 101_666 ?
O1A Th1 Th1 79.8(4) . 101_666 ?
O1A Th1 O2 137.93(18) . . ?
O1A Th1 O2 82.3(4) 98_556 21_556 ?
O1A Th1 O2 82.3(4) 98_556 3_656 ?
O1A Th1 O2 137.93(18) 98_556 . ?
O1A Th1 O2 137.93(18) 100_655 21_556 ?
O1A Th1 O2 82.3(4) 3_656 . ?
O1A Th1 O2 137.93(18) 100_655 3_656 ?
O1A Th1 O2 82.3(4) 100_655 . ?
O1A Th1 O2 82.3(4) 3_656 21_556 ?
O1A Th1 O2 82.3(4) . 23_655 ?
O1A Th1 O2 82.3(4) . 3_656 ?
O1A Th1 O2 137.93(18) 98_556 23_655 ?
O1A Th1 O2 137.93(18) 3_656 3_656 ?
O1A Th1 O2 137.93(18) 3_656 23_655 ?
O1A Th1 O2 82.3(4) 100_655 23_655 ?
O1A Th1 O2 137.93(18) . 21_556 ?
O1A Th1 O1A 85.9(10) . 3_656 ?
O1A Th1 O1A 57.6(6) . 100_655 ?
O1A Th1 O1A 57.6(6) . 98_556 ?
O1A Th1 O1A 57.6(6) 98_556 3_656 ?
O1A Th1 O1A 85.9(10) 98_556 100_655 ?
O1A Th1 O1A 57.6(6) 3_656 100_655 ?
O1A Th1 O1W 137.1(5) 3_656 . ?
O1A Th1 O1W 137.1(5) 98_556 . ?
O1A Th1 O1W 137.1(5) 100_655 . ?
O1A Th1 O1W 137.1(5) . . ?
O1W Th1 Th1 135.000(1) . 101_666 ?
C5 O2 Th1 137.1(6) . . ?
O2 C5 O2 126.8(10) 13_556 . ?
O2 C5 C1 116.6(5) 13_556 . ?
O2 C5 C1 116.6(5) . . ?
C2B C1 C5 121.8(12) . . ?
C2B C1 C5 121.8(12) 13_556 . ?
C2B C1 C2B 116(2) 13_556 . ?
C2A C1 C5 118.8(12) 13_556 . ?
C2A C1 C5 118.8(12) 110 . ?
C2A C1 C5 118.8(12) . . ?
C2A C1 C5 118.8(12) 98_556 . ?
C2A C1 C2A 61(2) . 98_556 ?
C2A C1 C2A 122(2) 98_556 110 ?
C2A C1 C2A 122(2) . 13_556 ?
C2A C1 C2A 91(2) 13_556 98_556 ?
C2A C1 C2A 91(2) . 110 ?
C2A C1 C2A 61(2) 13_556 110 ?
C3B C4 C4 121.1(15) 13_556 169_556 ?
C3B C4 C4 121.1(15) . 169_556 ?
C3B C4 C3B 118(3) . 13_556 ?
C3A C4 C4 118.0(15) 98_556 169_556 ?
C3A C4 C4 118.0(15) . 169_556 ?
C3A C4 C4 118.0(16) 13_556 169_556 ?
C3A C4 C4 118.0(16) 110 169_556 ?
C3A C4 C3A 89(3) . 110 ?
C3A C4 C3A 124(3) 110 98_556 ?
C3A C4 C3A 89(3) 13_556 98_556 ?
C3A C4 C3A 124(3) . 13_556 ?
C3A C4 C3A 64(2) 110 13_556 ?
C3A C4 C3A 64(2) . 98_556 ?
Th1 O1B Th1 105.2(5) 105_666 5 ?
Th1 O1B Th1 105.2(5) . 105_666 ?
Th1 O1B Th1 105.2(5) . 5 ?
C1 C2B C3B 122(2) . . ?
C4 C3B C2B 121(2) . . ?
Th1 O1A Th1 118.2(2) 105_666 5 ?
Th1 O1A Th1 118.2(2) . 105_666 ?
Th1 O1A Th1 118.2(2) . 5 ?
C4 C3A C3A 57.8(12) . 98_556 ?
C4 C3A C3A 45.3(13) . 110 ?
C3A C3A C3A 90.005(2) 98_556 110 ?
C2A C3A C4 117(3) . . ?
C2A C3A C3A 89.6(17) . 110 ?
C2A C3A C3A 88.1(16) . 98_556 ?
C1 C2A C3A 120(2) . . ?
C1 C2A C2A 44.6(11) . 110 ?
C1 C2A C2A 59.3(10) . 98_556 ?
C3A C2A C2A 91.9(16) . 98_556 ?
C3A C2A C2A 90.3(17) . 110 ?
C2A C2A C2A 90.000(1) 98_556 110 ?

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
Th1 O2 C5 O2 0.0 . . . 13_556 ?
Th1 O2 C5 C1 180.0 . . . . ?
O2 C5 C1 C2B 180.0 13_556 . . . ?
O2 C5 C1 C2B 180.0 . . . 13_556 ?
O2 C5 C1 C2B 0.0 13_556 . . 13_556 ?
O2 C5 C1 C2B 0.0 . . . . ?
O2 C5 C1 C2A -35.7(12) 13_556 . . 110 ?
O2 C5 C1 C2A 144.3(12) 13_556 . . 98_556 ?
O2 C5 C1 C2A -144.3(12) . . . 13_556 ?
O2 C5 C1 C2A 35.7(12) . . . . ?
O2 C5 C1 C2A -35.7(12) . . . 98_556 ?
O2 C5 C1 C2A 35.7(12) 13_556 . . 13_556 ?
O2 C5 C1 C2A 144.3(12) . . . 110 ?
O2 C5 C1 C2A -144.3(12) 13_556 . . . ?
C5 C1 C2B C3B 180.0 . . . . ?
C5 C1 C2A C3A 178.5(19) . . . . ?
C5 C1 C2A C2A -109.1(10) . . . 98_556 ?
C5 C1 C2A C2A 123.8(15) . . . 110 ?
C1 C2B C3B C4 0.0 . . . . ?
C4 C4 C3B C2B 180.0 169_556 . . . ?
C4 C4 C3A C3A -121.8(18) 169_556 . . 110 ?
C4 C4 C3A C3A 109.6(13) 169_556 . . 98_556 ?
C4 C4 C3A C2A 178.6(18) 169_556 . . . ?
C4 C3A C2A C1 3(4) . . . . ?
C4 C3A C2A C2A 38(2) . . . 110 ?
C4 C3A C2A C2A -52(2) . . . 98_556 ?
C2B C1 C2B C3B 0.0 13_556 . . . ?
C3B C4 C3B C2B 0.0 13_556 . . . ?
C3A C4 C3A C3A 129(2) 98_556 . . 110 ?
C3A C4 C3A C3A -70.4(13) 13_556 . . 98_556 ?
C3A C4 C3A C3A 58.2(18) 13_556 . . 110 ?
C3A C4 C3A C3A -129(2) 110 . . 98_556 ?
C3A C4 C3A C2A 69(3) 98_556 . . . ?
C3A C4 C3A C2A -60(3) 110 . . . ?
C3A C4 C3A C2A -1.4(18) 13_556 . . . ?
C3A C3A C2A C1 55.1(19) 98_556 . . . ?
C3A C3A C2A C1 -34.9(19) 110 . . . ?
C3A C3A C2A C2A -0.003(0) 110 . . 110 ?
C3A C3A C2A C2A -90.01(6) 110 . . 98_556 ?
C3A C3A C2A C2A 90.01(5) 98_556 . . 110 ?
C3A C3A C2A C2A 0.002(4) 98_556 . . 98_556 ?
C2A C1 C2A C3A -72(3) 98_556 . . . ?
C2A C1 C2A C3A 55(3) 110 . . . ?
C2A C1 C2A C3A -1.5(19) 13_556 . . . ?
C2A C1 C2A C2A 70.9(10) 13_556 . . 98_556 ?
C2A C1 C2A C2A -56.1(15) 13_556 . . 110 ?
C2A C1 C2A C2A -127.1(18) 98_556 . . 110 ?
C2A C1 C2A C2A 127.1(18) 110 . . 98_556 ?

_shelx_SHELXL_version_number     2014/7
_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_nm34fm3m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1837816'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C192 Np12 O76'
_chemical_formula_sum            'C192 Np12 O76'
_chemical_formula_weight         6365.92
_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'
Np Np -11.4937 4.1493 '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           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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+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'
'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, 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'
'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'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+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, 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'
'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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+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, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'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, 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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+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'
'-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, -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'
'-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'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+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, -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'
'-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'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+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, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-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, -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'
'-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'

_cell_length_a                   33.3917(9)
_cell_length_b                   33.3917(9)
_cell_length_c                   33.3917(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37232(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.953
_cell_measurement_theta_min      2.440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0680 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8864.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5752
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32772
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1521
_reflns_number_total             1929
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         2.132
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.076
_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)+(0.1179P)²+835.8544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2
 1.5 with sigma of 0.02
 C2-C3
 1.39 with sigma of 0.02
 C3-C4
 1.39 with sigma of 0.02
 C4-C5
 1.39 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 C1-C3
 2.5 with sigma of 0.02
 C4-C6
 2.5 with sigma of 0.02
 C6-C8
 1.39 with sigma of 0.02
 C6-C7
 1.39 with sigma of 0.02
 C5-C7
 2.5 with sigma of 0.02
 C5-C8
 2.5 with sigma of 0.02
2. Others
 Sof(C8)=0.25*(1-FVAR(2))
 Sof(C7)=0.25*FVAR(2)
 Fixed Sof: C5(0.125) C6(0.125)
 Fixed Uiso: C2(0.1) C4(0.1) C5(0.1) C6(0.1) C3(0.1) C8(0.1) C7(0.1)
;
_atom_sites_solution_hydrogens   .
_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
Np1 Np 0.57973(2) 0.5000 0.5000 0.0422(3) Uani 1 8 d S T P . .
O2 O 0.5373(3) 0.5373(3) 0.4627(3) 0.086(6) Uani 1 6 d S T P A .
O1 O 0.6116(3) 0.5638(3) 0.5000 0.104(3) Uani 1 2 d S T P A .
C1 C 0.5984(4) 0.5984(4) 0.5000 0.114(8) Uiso 1 4 d DS T P . .
O3W O 0.6654(19) 0.5000 0.5000 0.29(3) Uani 1 8 d S T P A 2
C2 C 0.6304(4) 0.6304(4) 0.5000 0.100 Uiso 1 4 d DS T P A .
C4 C 0.6463(4) 0.7017(4) 0.5000 0.100 Uiso 1 2 d DS T P A .
C5 C 0.6870(5) 0.6870(5) 0.5000 0.100 Uiso 0.5 4 d DS T P A .
C6 C 0.7190(5) 0.7190(5) 0.5000 0.100 Uiso 0.5 4 d DS T P . .
C3 C 0.6169(4) 0.6709(4) 0.5000 0.100 Uiso 1 2 d DS T P . .
C8 C 0.7322(8) 0.7322(8) 0.5377(9) 0.100 Uiso 0.21(2) 2 d DS T P B 2
C7 C 0.7090(12) 0.7591(6) 0.5000 0.100 Uiso 0.29(2) 2 d DS T P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Np1 Np1 3.7650(8) 9 ?
Np1 Np1 3.7650(8) 105_666 ?
Np1 Np1 3.7650(8) 101_666 ?
Np1 O2 2.261(5) 99_565 ?
Np1 O2 2.261(5) . ?
Np1 O2 2.261(5) 4_566 ?
Np1 O2 2.261(5) 98_556 ?
Np1 O1 2.382(9) 115 ?
Np1 O1 2.382(9) 99_565 ?
Np1 O1 2.382(9) . ?
Np1 O1 2.382(9) 17_556 ?
Np1 O3W 2.86(6) . ?
O2 Np1 2.261(5) 5 ?
O2 Np1 2.261(5) 105_666 ?
O1 C1 1.237(13) . ?
C1 O1 1.236(13) 13_556 ?
C1 C2 1.511(16) . ?
C2 C3 1.425(12) 13_556 ?
C2 C3 1.425(12) . ?
C4 C5 1.446(12) . ?
C4 C3 1.421(14) . ?
C5 C4 1.446(12) 13_556 ?
C5 C6 1.512(17) . ?
C6 C8 1.406(18) . ?
C6 C8 1.406(18) 98_556 ?
C6 C7 1.380(18) 13_556 ?
C6 C7 1.380(18) . ?
C8 C8 1.68(7) 74_665 ?
C7 C7 1.51(7) 181_665 ?

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
Np1 Np1 Np1 60.0 101_666 9 ?
Np1 Np1 Np1 90.0 105_666 9 ?
Np1 Np1 Np1 60.0 105_666 101_666 ?
O2 Np1 Np1 33.6(2) 98_556 9 ?
O2 Np1 Np1 33.6(2) 4_566 101_666 ?
O2 Np1 Np1 87.0(4) . 101_666 ?
O2 Np1 Np1 87.0(4) 98_556 105_666 ?
O2 Np1 Np1 87.0(4) 99_565 9 ?
O2 Np1 Np1 33.6(2) 99_565 101_666 ?
O2 Np1 Np1 33.6(2) . 105_666 ?
O2 Np1 Np1 87.0(4) 98_556 101_666 ?
O2 Np1 Np1 33.6(2) 99_565 105_666 ?
O2 Np1 Np1 87.0(4) . 9 ?
O2 Np1 Np1 87.0(4) 4_566 105_666 ?
O2 Np1 Np1 33.6(2) 4_566 9 ?
O2 Np1 O2 102.5(9) . 4_566 ?
O2 Np1 O2 66.9(5) . 99_565 ?
O2 Np1 O2 102.5(9) 99_565 98_556 ?
O2 Np1 O2 66.9(5) 99_565 4_566 ?
O2 Np1 O2 66.9(5) . 98_556 ?
O2 Np1 O2 66.9(5) 4_566 98_556 ?
O2 Np1 O1 140.63(14) 98_556 99_565 ?
O2 Np1 O1 140.63(14) 99_565 115 ?
O2 Np1 O1 77.7(4) 99_565 99_565 ?
O2 Np1 O1 140.63(14) . 99_565 ?
O2 Np1 O1 77.7(4) 98_556 115 ?
O2 Np1 O1 77.7(4) . 17_556 ?
O2 Np1 O1 140.63(14) . 115 ?
O2 Np1 O1 77.7(4) . . ?
O2 Np1 O1 77.7(4) 4_566 115 ?
O2 Np1 O1 140.63(14) 99_565 . ?
O2 Np1 O1 77.7(4) 4_566 99_565 ?
O2 Np1 O1 140.63(14) 4_566 . ?
O2 Np1 O1 140.63(14) 4_566 17_556 ?
O2 Np1 O1 77.7(4) 98_556 . ?
O2 Np1 O1 140.63(14) 98_556 17_556 ?
O2 Np1 O1 77.7(4) 99_565 17_556 ?
O2 Np1 O3W 128.8(5) 4_566 . ?
O2 Np1 O3W 128.8(5) 99_565 . ?
O2 Np1 O3W 128.8(5) 98_556 . ?
O2 Np1 O3W 128.8(5) . . ?
O1 Np1 Np1 71.5(3) 99_565 101_666 ?
O1 Np1 Np1 161.5(3) 115 105_666 ?
O1 Np1 Np1 108.42(18) 99_565 9 ?
O1 Np1 Np1 108.42(18) . 105_666 ?
O1 Np1 Np1 71.5(3) 115 9 ?
O1 Np1 Np1 71.5(3) 17_556 105_666 ?
O1 Np1 Np1 108.42(18) . 9 ?
O1 Np1 Np1 108.42(18) 99_565 105_666 ?
O1 Np1 Np1 161.5(3) 17_556 9 ?
O1 Np1 Np1 161.5(3) . 101_666 ?
O1 Np1 Np1 108.42(18) 115 101_666 ?
O1 Np1 Np1 108.42(18) 17_556 101_666 ?
O1 Np1 O1 78.5(2) . 115 ?
O1 Np1 O1 78.5(2) 17_556 99_565 ?
O1 Np1 O1 78.5(2) . 17_556 ?
O1 Np1 O1 126.9(5) . 99_565 ?
O1 Np1 O1 78.5(2) 115 99_565 ?
O1 Np1 O1 126.9(5) 115 17_556 ?
O1 Np1 O3W 63.5(3) . . ?
O1 Np1 O3W 63.5(3) 99_565 . ?
O1 Np1 O3W 63.5(3) 115 . ?
O1 Np1 O3W 63.5(3) 17_556 . ?
O3W Np1 Np1 135.001(3) . 101_666 ?
O3W Np1 Np1 135.0 . 9 ?
O3W Np1 Np1 135.001(1) . 105_666 ?
Np1 O2 Np1 112.7(4) 105_666 5 ?
Np1 O2 Np1 112.7(4) 105_666 . ?
Np1 O2 Np1 112.7(4) 5 . ?
C1 O1 Np1 132.6(10) . . ?
O1 C1 O1 131.8(18) 13_556 . ?
O1 C1 C2 114.1(9) . . ?
O1 C1 C2 114.1(9) 13_556 . ?
C3 C2 C1 116.6(9) 13_556 . ?
C3 C2 C1 116.6(9) . . ?
C3 C2 C3 126.8(18) . 13_556 ?
C3 C4 C5 113.7(16) . . ?
C4 C5 C4 129.8(19) . 13_556 ?
C4 C5 C6 115.1(10) . . ?
C4 C5 C6 115.1(10) 13_556 . ?
C8 C6 C5 116.3(18) . . ?
C8 C6 C5 116.3(18) 98_556 . ?
C8 C6 C8 127(4) 98_556 . ?
C7 C6 C5 120.9(17) . . ?
C7 C6 C5 120.9(17) 13_556 . ?
C7 C6 C7 118(3) . 13_556 ?
C4 C3 C2 118.0(15) . . ?
C6 C8 C8 116.3(19) . 74_665 ?
C6 C7 C7 120.9(17) . 181_665 ?

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
Np1 O1 C1 O1 0.0 . . . 13_556 ?
Np1 O1 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 180.0 13_556 . . 13_556 ?
O1 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . 13_556 ?
O1 C1 C2 C3 0.0 13_556 . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C4 C5 C6 C8 -90.000(3) 13_556 . . . ?
C4 C5 C6 C8 90.000(3) . . . . ?
C4 C5 C6 C8 90.000(2) 13_556 . . 98_556 ?
C4 C5 C6 C8 -90.000(2) . . . 98_556 ?
C4 C5 C6 C7 180.0 13_556 . . . ?
C4 C5 C6 C7 0.0 13_556 . . 13_556 ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C7 180.0 . . . 13_556 ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C8 C8 180.000(5) . . . 74_665 ?
C5 C6 C7 C7 180.0 . . . 181_665 ?
C3 C2 C3 C4 0.0 13_556 . . . ?
C3 C4 C5 C4 0.0 . . . 13_556 ?
C3 C4 C5 C6 180.0 . . . . ?
C8 C6 C8 C8 0.000(4) 98_556 . . 74_665 ?
C7 C6 C7 C7 0.0 13_556 . . 181_665 ?

_shelx_SHELXL_version_number     2014/7

_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_nm36fm3m_a
_database_code_depnum_ccdc_archive 'CCDC 1837815'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2017-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C336 Np24 O140), 16(O)'
_chemical_formula_sum            'C168 Np12 O86'
_chemical_formula_weight         6237.68
_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'
Np Np -11.4937 4.1493 '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           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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+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'
'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, 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'
'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'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+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, 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'
'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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+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, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'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, 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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+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'
'-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, -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'
'-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'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+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, -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'
'-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'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+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, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-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, -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'
'-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'

_cell_length_a                   27.5467(12)
_cell_length_b                   27.5467(12)
_cell_length_c                   27.5467(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20903(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.352
_cell_measurement_theta_min      2.452
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.9164.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5624
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47337
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1058
_reflns_number_total             1127
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.629
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.259
_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)+(0.0621P)²+499.7285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(O1B)=0.16667*(1-FVAR(2))
 Sof(O1A)=0.16667*FVAR(2)
 Fixed Sof: O1W(0.0625) C3(0.5) C4(0.5)
;
_atom_sites_solution_hydrogens   .
_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
Np1 Np 0.5000 0.40314(2) 0.5000 0.0104(2) Uani 1 8 d S T P . .
O2 O 0.5000 0.3642(2) 0.4225(2) 0.0392(14) Uani 1 2 d S T P . .
O1B O 0.4462(5) 0.4462(5) 0.4462(5) 0.011(5) Uiso 0.50(4) 6 d S T P . 2
C1 C 0.5000 0.3792(3) 0.3792(3) 0.040(3) Uani 1 4 d S T P . .
C2 C 0.5000 0.3409(3) 0.3409(3) 0.056(4) Uani 1 4 d S T P . .
O1W O 0.5000 0.3071(11) 0.5000 0.069(9) Uani 0.5 8 d S T P . .
O1A O 0.4605(4) 0.4605(4) 0.4605(4) 0.009(5) Uiso 0.50(4) 6 d S T P . 1
C5 C 0.5000 0.2682(5) 0.2682(5) 0.076(5) Uiso 1 4 d S T P . .
C3 C 0.5158(5) 0.3521(6) 0.2935(6) 0.061(4) Uiso 0.5 1 d . . . . .
C4 C 0.5162(6) 0.3145(6) 0.2579(6) 0.071(5) Uiso 0.5 1 d . . . . .
O2W O 0.3798(10) 0.3798(10) 0.3798(10) 0.219(18) Uani 1 6 d S 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
Np1 Np1 3.7735(6) 105_666 ?
Np1 O2 2.389(5) 118_656 ?
Np1 O2 2.389(5) . ?
Np1 O2 2.389(5) 21_556 ?
Np1 O2 2.389(5) 98_556 ?
Np1 O1B 2.407(10) 100_655 ?
Np1 O1B 2.407(10) 98_556 ?
Np1 O1B 2.407(10) . ?
Np1 O1B 2.407(10) 3_656 ?
Np1 O1W 2.65(3) . ?
Np1 O1A 2.206(3) 3_656 ?
Np1 O1A 2.206(3) 98_556 ?
Np1 O1A 2.206(3) 100_655 ?
Np1 O1A 2.206(3) . ?
O2 C1 1.263(8) . ?
O1B Np1 2.407(10) 9 ?
O1B Np1 2.407(10) 5 ?
C1 O2 1.263(8) 18_655 ?
C1 C2 1.491(14) . ?
C2 C3 1.412(16) 100_655 ?
C2 C3 1.412(16) 115 ?
C2 C3 1.412(16) . ?
C2 C3 1.412(16) 18_655 ?
O1A Np1 2.206(3) 5 ?
O1A Np1 2.206(3) 9 ?
C5 C5 1.42(4) 121_655 ?
C5 C4 1.379(18) 18_655 ?
C5 C4 1.379(18) . ?
C5 C4 1.379(18) 100_655 ?
C5 C4 1.379(18) 115 ?
C3 C3 0.87(3) 100_655 ?
C3 C4 1.43(2) . ?
C3 C4 1.68(2) 100_655 ?
C4 C3 1.68(2) 100_655 ?
C4 C4 0.89(3) 100_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Np1 Np1 161.70(15) 21_556 105_666 ?
O2 Np1 Np1 71.70(16) 118_656 105_666 ?
O2 Np1 Np1 108.53(10) . 105_666 ?
O2 Np1 Np1 108.53(10) 98_556 105_666 ?
O2 Np1 O2 78.35(13) 21_556 98_556 ?
O2 Np1 O2 126.6(3) 21_556 118_656 ?
O2 Np1 O2 126.6(3) . 98_556 ?
O2 Np1 O2 78.35(13) 118_656 98_556 ?
O2 Np1 O2 78.35(13) . 21_556 ?
O2 Np1 O2 78.35(13) . 118_656 ?
O2 Np1 O1B 140.46(7) 21_556 3_656 ?
O2 Np1 O1B 70.9(4) . 100_655 ?
O2 Np1 O1B 70.9(4) 118_656 100_655 ?
O2 Np1 O1B 70.9(4) 118_656 3_656 ?
O2 Np1 O1B 140.46(7) 98_556 . ?
O2 Np1 O1B 140.46(7) 98_556 100_655 ?
O2 Np1 O1B 70.9(4) 21_556 . ?
O2 Np1 O1B 70.9(4) 98_556 98_556 ?
O2 Np1 O1B 140.46(7) 118_656 . ?
O2 Np1 O1B 70.9(4) 98_556 3_656 ?
O2 Np1 O1B 140.46(7) 21_556 100_655 ?
O2 Np1 O1B 140.46(7) . 98_556 ?
O2 Np1 O1B 140.46(7) . 3_656 ?
O2 Np1 O1B 70.9(4) 21_556 98_556 ?
O2 Np1 O1B 140.46(7) 118_656 98_556 ?
O2 Np1 O1B 70.9(4) . . ?
O2 Np1 O1W 63.30(15) . . ?
O2 Np1 O1W 63.30(15) 98_556 . ?
O2 Np1 O1W 63.30(15) 21_556 . ?
O2 Np1 O1W 63.30(16) 118_656 . ?
O1B Np1 Np1 38.4(3) 100_655 105_666 ?
O1B Np1 Np1 94.9(4) 98_556 105_666 ?
O1B Np1 Np1 38.4(3) 3_656 105_666 ?
O1B Np1 Np1 94.9(4) . 105_666 ?
O1B Np1 O1B 120.9(10) 3_656 . ?
O1B Np1 O1B 75.9(4) 98_556 . ?
O1B Np1 O1B 120.9(10) 98_556 100_655 ?
O1B Np1 O1B 75.9(4) 100_655 . ?
O1B Np1 O1B 75.9(4) 3_656 98_556 ?
O1B Np1 O1B 75.9(4) 3_656 100_655 ?
O1B Np1 O1W 119.6(5) 98_556 . ?
O1B Np1 O1W 119.6(5) 100_655 . ?
O1B Np1 O1W 119.6(5) . . ?
O1B Np1 O1W 119.6(5) 3_656 . ?
O1W Np1 Np1 134.999(2) . 105_666 ?
O1A Np1 Np1 80.9(5) 98_556 105_666 ?
O1A Np1 Np1 80.9(5) . 105_666 ?
O1A Np1 Np1 31.20(14) 100_655 105_666 ?
O1A Np1 Np1 31.20(14) 3_656 105_666 ?
O1A Np1 O2 83.2(4) . . ?
O1A Np1 O2 139.70(16) 100_655 98_556 ?
O1A Np1 O2 83.2(4) 100_655 118_656 ?
O1A Np1 O2 139.70(16) 3_656 . ?
O1A Np1 O2 139.70(16) . 118_656 ?
O1A Np1 O2 83.2(4) 100_655 . ?
O1A Np1 O2 139.70(16) . 98_556 ?
O1A Np1 O2 139.70(16) 98_556 . ?
O1A Np1 O2 83.2(4) 98_556 21_556 ?
O1A Np1 O2 83.2(4) . 21_556 ?
O1A Np1 O2 83.2(4) 3_656 118_656 ?
O1A Np1 O2 139.70(16) 3_656 21_556 ?
O1A Np1 O2 139.70(16) 98_556 118_656 ?
O1A Np1 O2 139.70(16) 100_655 21_556 ?
O1A Np1 O2 83.2(4) 3_656 98_556 ?
O1A Np1 O2 83.2(4) 98_556 98_556 ?
O1A Np1 O1W 135.7(6) 98_556 . ?
O1A Np1 O1W 135.7(5) 100_655 . ?
O1A Np1 O1W 135.8(6) . . ?
O1A Np1 O1W 135.7(5) 3_656 . ?
O1A Np1 O1A 88.5(11) 100_655 98_556 ?
O1A Np1 O1A 88.5(11) . 3_656 ?
O1A Np1 O1A 59.1(6) . 98_556 ?
O1A Np1 O1A 59.1(6) . 100_655 ?
O1A Np1 O1A 59.1(6) 3_656 98_556 ?
O1A Np1 O1A 59.1(6) 3_656 100_655 ?
C1 O2 Np1 134.2(6) . . ?
Np1 O1B Np1 103.2(6) . 9 ?
Np1 O1B Np1 103.2(6) . 5 ?
Np1 O1B Np1 103.2(6) 9 5 ?
O2 C1 O2 128.3(10) 18_655 . ?
O2 C1 C2 115.9(5) . . ?
O2 C1 C2 115.9(5) 18_655 . ?
C3 C2 C1 120.1(8) 18_655 . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 C1 120.1(8) 115 . ?
C3 C2 C1 120.1(8) 100_655 . ?
C3 C2 C3 35.8(12) . 100_655 ?
C3 C2 C3 119.9(15) . 18_655 ?
C3 C2 C3 108.0(14) 18_655 100_655 ?
C3 C2 C3 108.0(14) . 115 ?
C3 C2 C3 35.8(12) 18_655 115 ?
C3 C2 C3 119.9(15) 100_655 115 ?
Np1 O1A Np1 117.6(3) . 5 ?
Np1 O1A Np1 117.6(3) 9 5 ?
Np1 O1A Np1 117.6(3) . 9 ?
C4 C5 C5 120.5(10) 115 121_655 ?
C4 C5 C5 120.5(10) . 121_655 ?
C4 C5 C5 120.5(10) 18_655 121_655 ?
C4 C5 C5 120.5(10) 100_655 121_655 ?
C4 C5 C4 37.7(14) . 100_655 ?
C4 C5 C4 106.0(18) . 115 ?
C4 C5 C4 119(2) 115 100_655 ?
C4 C5 C4 119(2) . 18_655 ?
C4 C5 C4 106.0(18) 100_655 18_655 ?
C4 C5 C4 37.7(14) 115 18_655 ?
C2 C3 C4 104.1(11) . 100_655 ?
C2 C3 C4 118.7(14) . . ?
C3 C3 C2 72.1(6) 100_655 . ?
C3 C3 C4 90.5(9) 100_655 . ?
C3 C3 C4 58.3(7) 100_655 100_655 ?
C4 C3 C4 32.2(12) . 100_655 ?
C5 C4 C3 106.4(13) . 100_655 ?
C5 C4 C3 121.9(16) . . ?
C3 C4 C3 31.2(11) . 100_655 ?
C4 C4 C5 71.1(7) 100_655 . ?
C4 C4 C3 89.5(9) 100_655 . ?
C4 C4 C3 58.3(7) 100_655 100_655 ?

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
Np1 O2 C1 O2 0.000(3) . . . 18_655 ?
Np1 O2 C1 C2 180.000(2) . . . . ?
O2 C1 C2 C3 159.2(7) 18_655 . . 115 ?
O2 C1 C2 C3 -20.8(7) 18_655 . . 100_655 ?
O2 C1 C2 C3 20.8(7) . . . 18_655 ?
O2 C1 C2 C3 20.8(7) 18_655 . . . ?
O2 C1 C2 C3 159.2(7) . . . 100_655 ?
O2 C1 C2 C3 -159.2(7) . . . . ?
O2 C1 C2 C3 -20.8(7) . . . 115 ?
O2 C1 C2 C3 -159.2(7) 18_655 . . 18_655 ?
C1 C2 C3 C3 -100.8(5) . . . 100_655 ?
C1 C2 C3 C4 178.8(10) . . . . ?
C1 C2 C3 C4 -150.2(7) . . . 100_655 ?
C2 C3 C4 C5 2(2) . . . . ?
C2 C3 C4 C3 69.8(11) . . . 100_655 ?
C2 C3 C4 C4 69.8(11) . . . 100_655 ?
C5 C5 C4 C3 178.7(10) 121_655 . . . ?
C5 C5 C4 C3 148.9(7) 121_655 . . 100_655 ?
C5 C5 C4 C4 101.6(6) 121_655 . . 100_655 ?
C3 C2 C3 C3 116.4(11) 115 . . 100_655 ?
C3 C2 C3 C3 79.2(5) 18_655 . . 100_655 ?
C3 C2 C3 C4 36.0(19) 115 . . . ?
C3 C2 C3 C4 -1.2(10) 18_655 . . . ?
C3 C2 C3 C4 -80.4(13) 100_655 . . . ?
C3 C2 C3 C4 29.8(7) 18_655 . . 100_655 ?
C3 C2 C3 C4 -49.4(10) 100_655 . . 100_655 ?
C3 C2 C3 C4 67.0(14) 115 . . 100_655 ?
C3 C3 C4 C5 -67.3(12) 100_655 . . . ?
C3 C3 C4 C4 -0.002(4) 100_655 . . 100_655 ?
C4 C5 C4 C3 47.2(12) 100_655 . . 100_655 ?
C4 C5 C4 C3 -40(2) 115 . . . ?
C4 C5 C4 C3 77.1(14) 100_655 . . . ?
C4 C5 C4 C3 -31.1(7) 18_655 . . 100_655 ?
C4 C5 C4 C3 -1.3(10) 18_655 . . . ?
C4 C5 C4 C3 -69.7(15) 115 . . 100_655 ?
C4 C5 C4 C4 -78.4(6) 18_655 . . 100_655 ?
C4 C5 C4 C4 -117.0(14) 115 . . 100_655 ?
C4 C3 C4 C5 -67.3(12) 100_655 . . . ?
C4 C3 C4 C3 0.002(5) 100_655 . . 100_655 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
