# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sc207_NpCl4
_database_code_depnum_ccdc_archive 'CCDC 1884777'
loop_
_audit_author_name
_audit_author_address
'Sebastian Schoene'
;Helmholtz-Zentrum Dresden-Rossendorf
Germany
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H56 Cl6 Np3 O11'
_chemical_formula_iupac          ?
_chemical_formula_weight         1492.42

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3447(17)
_cell_length_b                   24.156(3)
_cell_length_c                   11.5292(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.060(3)
_cell_angle_gamma                90
_cell_volume                     4273.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    508
_cell_measurement_theta_min      1.9351
_cell_measurement_theta_max      24.1671
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.062
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2772

_exptl_absorpt_coefficient_mu    7.664
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.65

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'generic φ and ο scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            65035
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             10184
_reflns_number_gt                8913
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0381
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_number_reflns         10184
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+8.3544P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.101
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       ?
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Np Np1 0.74637(2) 0.48928(2) 0.23362(2) 0.00944(3) Uani d . . . 1 . .
C C1 0.9104(2) 0.29844(13) -0.0550(3) 0.0163(7) Uani d . . . 1 . .
H H1A 0.8939 0.2666 -0.0056 0.02 Uiso calc U . R 1 . .
H H1B 0.9653 0.2895 -0.0961 0.02 Uiso calc U . R 1 . .
Cl Cl1 0.79463(5) 0.50812(4) 0.44688(7) 0.01833(17) Uani d . . . 1 . .
O O1 0.85622(14) 0.42684(9) 0.21766(18) 0.0119(5) Uani d . . . 1 . .
Np Np2 0.90944(2) 0.35545(2) 0.22636(2) 0.00894(3) Uani d . . . 1 . .
C C2 0.8384(2) 0.31182(14) -0.1409(3) 0.0201(8) Uani d . . . 1 . .
H H2A 0.7819 0.2968 -0.114 0.024 Uiso calc U . R 1 . .
H H2B 0.8517 0.2961 -0.2182 0.024 Uiso calc U . R 1 . .
Cl Cl2 0.69943(6) 0.47381(4) 0.02051(7) 0.02190(18) Uani d . . . 1 . .
O O2 0.96408(14) 0.28984(9) 0.23224(19) 0.0145(5) Uani d . . . 1 . .
Np Np3 0.64175(2) 0.34105(2) 0.33157(2) 0.00930(3) Uani d . . . 1 . .
C C3 0.8358(2) 0.37558(14) -0.1458(3) 0.0215(8) Uani d . . . 1 . .
H H3A 0.846 0.3889 -0.2258 0.026 Uiso calc U . R 1 . .
H H3B 0.7788 0.3897 -0.1185 0.026 Uiso calc U . R 1 . .
Cl Cl3 0.85828(6) 0.56379(3) 0.16460(8) 0.02047(18) Uani d . . . 1 . .
O O3 0.66565(13) 0.41643(9) 0.29006(18) 0.0114(5) Uani d . . . 1 . .
Cl Cl4 0.61347(5) 0.55440(3) 0.27004(7) 0.01965(18) Uani d . . . 1 . .
C C4 0.9086(2) 0.39400(14) -0.0657(3) 0.0180(7) Uani d . . . 1 . .
H H4A 0.9627 0.4011 -0.1099 0.022 Uiso calc U . R 1 . .
H H4B 0.8921 0.4282 -0.0236 0.022 Uiso calc U . R 1 . .
O O4 0.61300(15) 0.27177(9) 0.3723(2) 0.0171(5) Uani d . . . 1 . .
Cl Cl5 0.81013(5) 0.33507(3) 0.42581(7) 0.01408(16) Uani d . . . 1 . .
C C5 1.1225(2) 0.37112(17) 0.1341(4) 0.0362(11) Uani d . . . 1 . .
H H5A 1.1217 0.3564 0.054 0.043 Uiso calc U . R 1 . .
H H5B 1.1279 0.3397 0.1886 0.043 Uiso calc U . R 1 . .
O O5 0.92043(14) 0.34832(9) 0.01429(19) 0.0140(5) Uani d . . . 1 . .
O O6 1.04367(14) 0.40188(9) 0.1573(2) 0.0166(5) Uani d . . . 1 . .
Cl Cl6 0.75236(5) 0.30756(3) 0.15129(7) 0.01508(16) Uani d . . . 1 . .
C C6 1.1981(2) 0.41102(17) 0.1498(4) 0.0316(10) Uani d . . . 1 . .
H H6A 1.2254 0.4198 0.0743 0.038 Uiso calc U . R 1 . .
H H6B 1.2428 0.3951 0.202 0.038 Uiso calc U . R 1 . .
O O7 1.00156(14) 0.38024(9) 0.39658(19) 0.0158(5) Uani d . . . 1 . .
C C7 1.1570(3) 0.46293(18) 0.2036(3) 0.0334(10) Uani d . . . 1 . .
H H7A 1.1576 0.4611 0.2894 0.04 Uiso calc U . R 1 . .
H H7B 1.1874 0.497 0.1781 0.04 Uiso calc U . R 1 . .
O O8 0.54596(14) 0.32930(10) 0.16109(19) 0.0192(5) Uani d . . . 1 . .
C C8 1.0653(2) 0.46054(14) 0.1567(3) 0.0220(8) Uani d . . . 1 . .
H H8A 1.0248 0.4817 0.2067 0.026 Uiso calc U . R 1 . .
H H8B 1.0626 0.4757 0.077 0.026 Uiso calc U . R 1 . .
O O9 0.49352(14) 0.37475(9) 0.37700(19) 0.0140(5) Uani d . . . 1 . .
C C9 1.0395(2) 0.34274(15) 0.4810(3) 0.0240(8) Uani d . . . 1 . .
H H9A 1.1035 0.3475 0.4847 0.029 Uiso calc U . R 1 . .
H H9B 1.0264 0.3038 0.4608 0.029 Uiso calc U . R 1 . .
O O10 0.62882(14) 0.36449(9) 0.53792(18) 0.0134(5) Uani d . . . 1 . .
C C10 0.9976(3) 0.35825(15) 0.5962(3) 0.0245(8) Uani d . . . 1 . .
H H10A 1.0397 0.3542 0.6608 0.029 Uiso calc U . R 1 . .
H H10B 0.9463 0.3346 0.612 0.029 Uiso calc U . R 1 . .
O O11 0.30356(17) 0.24542(11) 0.3311(3) 0.0359(7) Uani d . . . 1 . .
C C11 0.9705(3) 0.41885(15) 0.5811(3) 0.0248(8) Uani d . . . 1 . .
H H11A 0.9071 0.4233 0.5938 0.03 Uiso calc U . R 1 . .
H H11B 1.0022 0.4429 0.6364 0.03 Uiso calc U . R 1 . .
C C12 0.9945(2) 0.43295(14) 0.4570(3) 0.0166(7) Uani d . . . 1 . .
H H12A 0.949 0.4563 0.421 0.02 Uiso calc U . R 1 . .
H H12B 1.0507 0.4531 0.4545 0.02 Uiso calc U . R 1 . .
C C14 0.4732(3) 0.3394(3) -0.0175(4) 0.0533(15) Uani d . . . 1 . .
H H14A 0.4457 0.3718 -0.0554 0.064 Uiso calc U . R 1 . .
H H14B 0.4891 0.3121 -0.0781 0.064 Uiso calc U . R 1 . .
C C13 0.5525(3) 0.3568(2) 0.0498(3) 0.0391(12) Uani d . . . 1 . .
H H13A 0.6063 0.3454 0.009 0.047 Uiso calc U . R 1 . .
H H13B 0.5535 0.3975 0.06 0.047 Uiso calc U . R 1 . .
C C19 0.3454(2) 0.37902(14) 0.4341(3) 0.0221(8) Uani d . . . 1 . .
H H19A 0.3088 0.3811 0.5046 0.027 Uiso calc U . R 1 . .
H H19B 0.3126 0.36 0.3718 0.027 Uiso calc U . R 1 . .
C C20 0.4317(2) 0.35000(14) 0.4588(3) 0.0158(7) Uani d . . . 1 . .
H H20A 0.4505 0.3565 0.5399 0.019 Uiso calc U . R 1 . .
H H20B 0.4265 0.3096 0.4457 0.019 Uiso calc U . R 1 . .
C C21 0.6165(2) 0.42092(13) 0.5800(3) 0.0176(7) Uani d . . . 1 . .
H H21A 0.5579 0.4348 0.5585 0.021 Uiso calc U . R 1 . .
H H21B 0.6608 0.446 0.5464 0.021 Uiso calc U . R 1 . .
C C22 0.6260(2) 0.41796(15) 0.7108(3) 0.0214(8) Uani d . . . 1 . .
H H22A 0.5818 0.4412 0.7498 0.026 Uiso calc U . R 1 . .
H H22B 0.6848 0.4302 0.7355 0.026 Uiso calc U . R 1 . .
C C23 0.6119(2) 0.35670(16) 0.7379(3) 0.0234(8) Uani d . . . 1 . .
H H23A 0.6409 0.3459 0.8113 0.028 Uiso calc U . R 1 . .
H H23B 0.5491 0.3476 0.7428 0.028 Uiso calc U . R 1 . .
C C25 0.3091(3) 0.19369(17) 0.2693(4) 0.0368(11) Uani d . . . 1 . .
H H25A 0.3125 0.1621 0.3239 0.044 Uiso calc U . R 1 . .
H H25B 0.3609 0.193 0.2182 0.044 Uiso calc U . R 1 . .
C C24 0.6541(2) 0.32910(14) 0.6347(3) 0.0187(7) Uani d . . . 1 . .
H H24A 0.7182 0.3278 0.6435 0.022 Uiso calc U . R 1 . .
H H24B 0.6318 0.291 0.6241 0.022 Uiso calc U . R 1 . .
C C26 0.2262(3) 0.19130(17) 0.1988(3) 0.0306(9) Uani d . . . 1 . .
H H26A 0.2108 0.1528 0.178 0.037 Uiso calc U . R 1 . .
H H26B 0.2307 0.2138 0.1274 0.037 Uiso calc U . R 1 . .
C C27 0.1606(2) 0.21609(16) 0.2844(4) 0.0308(9) Uani d . . . 1 . .
H H27A 0.1163 0.2385 0.2434 0.037 Uiso calc U . R 1 . .
H H27B 0.1309 0.1866 0.3291 0.037 Uiso calc U . R 1 . .
C C28 0.2156(3) 0.2517(2) 0.3623(4) 0.0446(12) Uani d . . . 1 . .
H H28A 0.198 0.2909 0.3544 0.053 Uiso calc U . R 1 . .
H H28B 0.2072 0.2405 0.4442 0.053 Uiso calc U . R 1 . .
C C18 0.3754(2) 0.43648(14) 0.3958(3) 0.0190(7) Uani d . . . 1 . .
H H18A 0.33 0.4553 0.3492 0.023 Uiso calc U . R 1 . .
H H18B 0.3905 0.4599 0.4634 0.023 Uiso calc U . R 1 . .
C C17 0.4549(2) 0.42386(14) 0.3235(3) 0.0167(7) Uani d . . . 1 . .
H H17A 0.4384 0.4163 0.242 0.02 Uiso calc U . R 1 . .
H H17B 0.4964 0.4553 0.3251 0.02 Uiso calc U . R 1 . .
C C16 0.4721(2) 0.29145(16) 0.1579(3) 0.0246(8) Uani d . . . 1 . .
H H16A 0.4427 0.2901 0.2343 0.03 Uiso calc U . R 1 . .
H H16B 0.4914 0.2536 0.137 0.03 Uiso calc U . R 1 . .
C C15 0.4128(3) 0.31419(18) 0.0679(4) 0.0374(10) Uani d . . . 1 . .
H H15A 0.3775 0.2845 0.0318 0.045 Uiso calc U . R 1 . .
H H15B 0.3732 0.3424 0.1012 0.045 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Np1 O3 . 2.249(2) ?
Np1 O1 . 2.269(2) ?
Np1 Cl2 . 2.5869(9) ?
Np1 Cl1 . 2.6071(8) ?
Np1 Cl4 . 2.6099(8) ?
Np1 Cl3 . 2.6125(8) ?
C1 O5 . 1.454(4) ?
C1 C2 . 1.518(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 Np2 . 1.911(2) ?
Np2 O2 . 1.794(2) ?
Np2 O5 . 2.457(2) ?
Np2 O6 . 2.477(2) ?
Np2 O7 . 2.490(2) ?
Np2 Cl5 . 2.8036(8) ?
Np2 Cl6 . 2.8095(8) ?
C2 C3 . 1.542(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
Np3 O4 . 1.794(2) ?
Np3 O3 . 1.918(2) ?
Np3 O10 . 2.454(2) ?
Np3 O8 . 2.469(2) ?
Np3 O9 . 2.472(2) ?
Np3 Cl6 . 2.8041(8) ?
Np3 Cl5 . 2.8056(8) ?
C3 C4 . 1.516(5) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 O5 . 1.449(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 O6 . 1.445(4) ?
C5 C6 . 1.519(5) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
O6 C8 . 1.455(4) ?
C6 C7 . 1.535(6) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
O7 C9 . 1.452(4) ?
O7 C12 . 1.456(4) ?
C7 C8 . 1.508(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
O8 C13 . 1.449(4) ?
O8 C16 . 1.456(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
O9 C17 . 1.462(4) ?
O9 C20 . 1.466(4) ?
C9 C10 . 1.523(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
O10 C24 . 1.458(4) ?
O10 C21 . 1.459(4) ?
C10 C11 . 1.532(5) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
O11 C28 . 1.406(5) ?
O11 C25 . 1.441(5) ?
C11 C12 . 1.517(5) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C14 C15 . 1.484(6) ?
C14 C13 . 1.504(6) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C19 C20 . 1.525(5) ?
C19 C18 . 1.528(5) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.518(5) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.528(5) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.510(5) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C25 C26 . 1.510(6) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C26 C27 . 1.531(5) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.502(6) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C18 C17 . 1.509(5) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C16 C15 . 1.486(5) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Np1 O1 . . 84.99(8) ?
O3 Np1 Cl2 . . 90.51(6) ?
O1 Np1 Cl2 . . 91.90(6) ?
O3 Np1 Cl1 . . 91.13(6) ?
O1 Np1 Cl1 . . 88.98(6) ?
Cl2 Np1 Cl1 . . 178.20(3) ?
O3 Np1 Cl4 . . 89.68(6) ?
O1 Np1 Cl4 . . 173.80(6) ?
Cl2 Np1 Cl4 . . 91.32(3) ?
Cl1 Np1 Cl4 . . 87.95(3) ?
O3 Np1 Cl3 . . 171.82(6) ?
O1 Np1 Cl3 . . 86.83(6) ?
Cl2 Np1 Cl3 . . 89.58(3) ?
Cl1 Np1 Cl3 . . 88.90(3) ?
Cl4 Np1 Cl3 . . 98.49(3) ?
O5 C1 C2 . . 105.0(3) ?
O5 C1 H1A . . 110.8 ?
C2 C1 H1A . . 110.8 ?
O5 C1 H1B . . 110.8 ?
C2 C1 H1B . . 110.8 ?
H1A C1 H1B . . 108.8 ?
Np2 O1 Np1 . . 155.93(11) ?
O2 Np2 O1 . . 177.33(9) ?
O2 Np2 O5 . . 86.74(9) ?
O1 Np2 O5 . . 92.34(8) ?
O2 Np2 O6 . . 91.34(9) ?
O1 Np2 O6 . . 85.99(8) ?
O5 Np2 O6 . . 69.76(7) ?
O2 Np2 O7 . . 85.28(9) ?
O1 Np2 O7 . . 93.82(8) ?
O5 Np2 O7 . . 139.60(7) ?
O6 Np2 O7 . . 70.91(7) ?
O2 Np2 Cl5 . . 93.91(7) ?
O1 Np2 Cl5 . . 88.22(7) ?
O5 Np2 Cl5 . . 147.34(5) ?
O6 Np2 Cl5 . . 142.74(6) ?
O7 Np2 Cl5 . . 72.81(5) ?
O2 Np2 Cl6 . . 92.79(7) ?
O1 Np2 Cl6 . . 89.37(7) ?
O5 Np2 Cl6 . . 74.00(5) ?
O6 Np2 Cl6 . . 143.20(6) ?
O7 Np2 Cl6 . . 145.88(5) ?
Cl5 Np2 Cl6 . . 73.35(2) ?
C1 C2 C3 . . 104.8(3) ?
C1 C2 H2A . . 110.8 ?
C3 C2 H2A . . 110.8 ?
C1 C2 H2B . . 110.8 ?
C3 C2 H2B . . 110.8 ?
H2A C2 H2B . . 108.9 ?
O4 Np3 O3 . . 176.65(9) ?
O4 Np3 O10 . . 86.63(9) ?
O3 Np3 O10 . . 92.21(8) ?
O4 Np3 O8 . . 87.41(9) ?
O3 Np3 O8 . . 91.40(8) ?
O10 Np3 O8 . . 138.55(7) ?
O4 Np3 O9 . . 91.44(9) ?
O3 Np3 O9 . . 85.21(8) ?
O10 Np3 O9 . . 69.10(7) ?
O8 Np3 O9 . . 70.09(7) ?
O4 Np3 Cl6 . . 94.25(7) ?
O3 Np3 Cl6 . . 88.45(6) ?
O10 Np3 Cl6 . . 146.60(5) ?
O8 Np3 Cl6 . . 74.76(6) ?
O9 Np3 Cl6 . . 144.07(5) ?
O4 Np3 Cl5 . . 94.43(8) ?
O3 Np3 Cl5 . . 88.24(6) ?
O10 Np3 Cl5 . . 73.25(5) ?
O8 Np3 Cl5 . . 148.15(6) ?
O9 Np3 Cl5 . . 141.44(5) ?
Cl6 Np3 Cl5 . . 73.40(2) ?
C4 C3 C2 . . 104.6(3) ?
C4 C3 H3A . . 110.8 ?
C2 C3 H3A . . 110.8 ?
C4 C3 H3B . . 110.8 ?
C2 C3 H3B . . 110.8 ?
H3A C3 H3B . . 108.9 ?
Np3 O3 Np1 . . 157.02(11) ?
O5 C4 C3 . . 104.8(3) ?
O5 C4 H4A . . 110.8 ?
C3 C4 H4A . . 110.8 ?
O5 C4 H4B . . 110.8 ?
C3 C4 H4B . . 110.8 ?
H4A C4 H4B . . 108.9 ?
Np2 Cl5 Np3 . . 100.05(2) ?
O6 C5 C6 . . 106.9(3) ?
O6 C5 H5A . . 110.3 ?
C6 C5 H5A . . 110.3 ?
O6 C5 H5B . . 110.3 ?
C6 C5 H5B . . 110.3 ?
H5A C5 H5B . . 108.6 ?
C4 O5 C1 . . 105.6(2) ?
C4 O5 Np2 . . 124.82(18) ?
C1 O5 Np2 . . 126.71(18) ?
C5 O6 C8 . . 108.0(3) ?
C5 O6 Np2 . . 121.5(2) ?
C8 O6 Np2 . . 129.20(19) ?
Np3 Cl6 Np2 . . 99.94(2) ?
C5 C6 C7 . . 104.6(3) ?
C5 C6 H6A . . 110.8 ?
C7 C6 H6A . . 110.8 ?
C5 C6 H6B . . 110.8 ?
C7 C6 H6B . . 110.8 ?
H6A C6 H6B . . 108.9 ?
C9 O7 C12 . . 104.7(2) ?
C9 O7 Np2 . . 127.3(2) ?
C12 O7 Np2 . . 123.05(18) ?
C8 C7 C6 . . 102.0(3) ?
C8 C7 H7A . . 111.4 ?
C6 C7 H7A . . 111.4 ?
C8 C7 H7B . . 111.4 ?
C6 C7 H7B . . 111.4 ?
H7A C7 H7B . . 109.2 ?
C13 O8 C16 . . 108.7(3) ?
C13 O8 Np3 . . 127.6(2) ?
C16 O8 Np3 . . 123.7(2) ?
O6 C8 C7 . . 104.4(3) ?
O6 C8 H8A . . 110.9 ?
C7 C8 H8A . . 110.9 ?
O6 C8 H8B . . 110.9 ?
C7 C8 H8B . . 110.9 ?
H8A C8 H8B . . 108.9 ?
C17 O9 C20 . . 109.9(2) ?
C17 O9 Np3 . . 123.36(17) ?
C20 O9 Np3 . . 126.73(18) ?
O7 C9 C10 . . 105.2(3) ?
O7 C9 H9A . . 110.7 ?
C10 C9 H9A . . 110.7 ?
O7 C9 H9B . . 110.7 ?
C10 C9 H9B . . 110.7 ?
H9A C9 H9B . . 108.8 ?
C24 O10 C21 . . 109.2(2) ?
C24 O10 Np3 . . 125.82(18) ?
C21 O10 Np3 . . 123.24(18) ?
C9 C10 C11 . . 104.6(3) ?
C9 C10 H10A . . 110.8 ?
C11 C10 H10A . . 110.8 ?
C9 C10 H10B . . 110.8 ?
C11 C10 H10B . . 110.8 ?
H10A C10 H10B . . 108.9 ?
C28 O11 C25 . . 106.1(3) ?
C12 C11 C10 . . 104.8(3) ?
C12 C11 H11A . . 110.8 ?
C10 C11 H11A . . 110.8 ?
C12 C11 H11B . . 110.8 ?
C10 C11 H11B . . 110.8 ?
H11A C11 H11B . . 108.9 ?
O7 C12 C11 . . 105.9(3) ?
O7 C12 H12A . . 110.6 ?
C11 C12 H12A . . 110.6 ?
O7 C12 H12B . . 110.6 ?
C11 C12 H12B . . 110.6 ?
H12A C12 H12B . . 108.7 ?
C15 C14 C13 . . 106.2(3) ?
C15 C14 H14A . . 110.5 ?
C13 C14 H14A . . 110.5 ?
C15 C14 H14B . . 110.5 ?
C13 C14 H14B . . 110.5 ?
H14A C14 H14B . . 108.7 ?
O8 C13 C14 . . 105.7(3) ?
O8 C13 H13A . . 110.6 ?
C14 C13 H13A . . 110.6 ?
O8 C13 H13B . . 110.6 ?
C14 C13 H13B . . 110.6 ?
H13A C13 H13B . . 108.7 ?
C20 C19 C18 . . 102.1(3) ?
C20 C19 H19A . . 111.3 ?
C18 C19 H19A . . 111.3 ?
C20 C19 H19B . . 111.3 ?
C18 C19 H19B . . 111.3 ?
H19A C19 H19B . . 109.2 ?
O9 C20 C19 . . 104.7(3) ?
O9 C20 H20A . . 110.8 ?
C19 C20 H20A . . 110.8 ?
O9 C20 H20B . . 110.8 ?
C19 C20 H20B . . 110.8 ?
H20A C20 H20B . . 108.9 ?
O10 C21 C22 . . 105.9(3) ?
O10 C21 H21A . . 110.6 ?
C22 C21 H21A . . 110.6 ?
O10 C21 H21B . . 110.6 ?
C22 C21 H21B . . 110.6 ?
H21A C21 H21B . . 108.7 ?
C21 C22 C23 . . 103.6(3) ?
C21 C22 H22A . . 111.0 ?
C23 C22 H22A . . 111.0 ?
C21 C22 H22B . . 111.0 ?
C23 C22 H22B . . 111.0 ?
H22A C22 H22B . . 109.0 ?
C24 C23 C22 . . 101.9(3) ?
C24 C23 H23A . . 111.4 ?
C22 C23 H23A . . 111.4 ?
C24 C23 H23B . . 111.4 ?
C22 C23 H23B . . 111.4 ?
H23A C23 H23B . . 109.3 ?
O11 C25 C26 . . 104.4(3) ?
O11 C25 H25A . . 110.9 ?
C26 C25 H25A . . 110.9 ?
O11 C25 H25B . . 110.9 ?
C26 C25 H25B . . 110.9 ?
H25A C25 H25B . . 108.9 ?
O10 C24 C23 . . 103.3(3) ?
O10 C24 H24A . . 111.1 ?
C23 C24 H24A . . 111.1 ?
O10 C24 H24B . . 111.1 ?
C23 C24 H24B . . 111.1 ?
H24A C24 H24B . . 109.1 ?
C25 C26 C27 . . 101.1(3) ?
C25 C26 H26A . . 111.6 ?
C27 C26 H26A . . 111.6 ?
C25 C26 H26B . . 111.6 ?
C27 C26 H26B . . 111.6 ?
H26A C26 H26B . . 109.4 ?
C28 C27 C26 . . 103.9(3) ?
C28 C27 H27A . . 111.0 ?
C26 C27 H27A . . 111.0 ?
C28 C27 H27B . . 111.0 ?
C26 C27 H27B . . 111.0 ?
H27A C27 H27B . . 109.0 ?
O11 C28 C27 . . 108.9(3) ?
O11 C28 H28A . . 109.9 ?
C27 C28 H28A . . 109.9 ?
O11 C28 H28B . . 109.9 ?
C27 C28 H28B . . 109.9 ?
H28A C28 H28B . . 108.3 ?
C17 C18 C19 . . 102.7(3) ?
C17 C18 H18A . . 111.2 ?
C19 C18 H18A . . 111.2 ?
C17 C18 H18B . . 111.2 ?
C19 C18 H18B . . 111.2 ?
H18A C18 H18B . . 109.1 ?
O9 C17 C18 . . 104.9(3) ?
O9 C17 H17A . . 110.8 ?
C18 C17 H17A . . 110.8 ?
O9 C17 H17B . . 110.8 ?
C18 C17 H17B . . 110.8 ?
H17A C17 H17B . . 108.8 ?
O8 C16 C15 . . 105.2(3) ?
O8 C16 H16A . . 110.7 ?
C15 C16 H16A . . 110.7 ?
O8 C16 H16B . . 110.7 ?
C15 C16 H16B . . 110.7 ?
H16A C16 H16B . . 108.8 ?
C14 C15 C16 . . 103.4(3) ?
C14 C15 H15A . . 111.1 ?
C16 C15 H15A . . 111.1 ?
C14 C15 H15B . . 111.1 ?
C16 C15 H15B . . 111.1 ?
H15A C15 H15B . . 109.0 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 C1 C2 C3 . . . . 21.2(3) ?
C1 C2 C3 C4 . . . . 1.9(4) ?
C2 C3 C4 O5 . . . . -24.4(3) ?
C3 C4 O5 C1 . . . . 38.9(3) ?
C3 C4 O5 Np2 . . . . -122.8(2) ?
C2 C1 O5 C4 . . . . -37.6(3) ?
C2 C1 O5 Np2 . . . . 123.6(2) ?
C6 C5 O6 C8 . . . . 14.4(4) ?
C6 C5 O6 Np2 . . . . -153.9(2) ?
O6 C5 C6 C7 . . . . 9.5(4) ?
C5 C6 C7 C8 . . . . -28.6(4) ?
C5 O6 C8 C7 . . . . -33.2(4) ?
Np2 O6 C8 C7 . . . . 133.9(2) ?
C6 C7 C8 O6 . . . . 37.6(4) ?
C12 O7 C9 C10 . . . . 38.5(3) ?
Np2 O7 C9 C10 . . . . -116.9(3) ?
O7 C9 C10 C11 . . . . -24.9(4) ?
C9 C10 C11 C12 . . . . 2.7(4) ?
C9 O7 C12 C11 . . . . -36.8(3) ?
Np2 O7 C12 C11 . . . . 119.9(2) ?
C10 C11 C12 O7 . . . . 20.4(4) ?
C16 O8 C13 C14 . . . . 6.6(5) ?
Np3 O8 C13 C14 . . . . -174.1(3) ?
C15 C14 C13 O8 . . . . 14.3(6) ?
C17 O9 C20 C19 . . . . 11.9(3) ?
Np3 O9 C20 C19 . . . . -168.1(2) ?
C18 C19 C20 O9 . . . . -31.6(3) ?
C24 O10 C21 C22 . . . . -5.8(3) ?
Np3 O10 C21 C22 . . . . -171.4(2) ?
O10 C21 C22 C23 . . . . -19.2(4) ?
C21 C22 C23 C24 . . . . 36.0(3) ?
C28 O11 C25 C26 . . . . 37.7(5) ?
C21 O10 C24 C23 . . . . 28.8(3) ?
Np3 O10 C24 C23 . . . . -166.1(2) ?
C22 C23 C24 O10 . . . . -39.6(3) ?
O11 C25 C26 C27 . . . . -38.4(4) ?
C25 C26 C27 C28 . . . . 25.2(4) ?
C25 O11 C28 C27 . . . . -21.0(5) ?
C26 C27 C28 O11 . . . . -3.6(5) ?
C20 C19 C18 C17 . . . . 39.3(3) ?
C20 O9 C17 C18 . . . . 13.1(3) ?
Np3 O9 C17 C18 . . . . -166.88(19) ?
C19 C18 C17 O9 . . . . -32.6(3) ?
C13 O8 C16 C15 . . . . -24.9(4) ?
Np3 O8 C16 C15 . . . . 155.8(2) ?
C13 C14 C15 C16 . . . . -29.0(5) ?
O8 C16 C15 C14 . . . . 32.9(4) ?

####################################################################### 
# 
# 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_sc212_neu
_database_code_depnum_ccdc_archive 'CCDC 1884778'
loop_
_audit_author_name
_audit_author_address
'Sebastian Schoene'
;Helmholtz-Zentrum Dresden-Rossendorf
Germany
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_sc212_neu           
;
PROBLEM: Check Calcd Resid. Dens. 
RESPONSE: These residual electron densities are presumably
caused by twinning and/or disordering effects which could not be resolved
completely. 
;
_vrf_PLAT972_sc212_neu           
;
PROBLEM: Check Calcd Resid. Dens.
RESPONSE: These residual electron densities are presumably
caused by twinning and/or disordering effects which could not be resolved
completely.  
;
_vrf_PLAT977_sc212_neu           
;
PROBLEM: Check Negative Difference Density on H
RESPONSE: These residual electron densities are presumably
caused by twinning and/or disordering effects which could not be resolved
completely.  
;
_vrf_THETM01_sc212_neu           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: High mosaicity of the crystal did not allow higher
resolution. 
;
_vrf_PLAT342_sc212_neu           
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: High mosaicity of the crystal did not allow higher
resolution. 
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H48 Cl7 Np4 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         1724.77

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   15.009(4)
_cell_length_b                   14.159(3)
_cell_length_c                   40.069(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.406(2)
_cell_angle_gamma                90
_cell_volume                     8513.(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.2410
_cell_measurement_theta_max      18.8889
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6232

_exptl_absorpt_coefficient_mu    10.173
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.65

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'generic φ and ο scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            31324
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44

_refine_special_details          
;
The collected diffraction data show significant signs of twinning. However, no twin law could be identified even after careful examination of the reflections in reciprocal space.
The high residual electron densities Q1-Q4 can be attributed to partial disorder of the molecule itself with a ~180° rotation on the axis perpendicular to the Np1-Cl7 line.
However, it is difficult to appropriately model this disorder presumably due to the high mosaicity of the crystal and lower resolution.
For these reasons, the disordered structure is not included in this .cif file. 
;

_reflns_number_total             6089
_reflns_number_gt                5620
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1402
_refine_ls_wR_factor_gt          0.3222
_refine_ls_wR_factor_ref         0.3248
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_restrained_S_all      1.263
_refine_ls_number_reflns         6089
_refine_ls_number_parameters     418
_refine_ls_number_restraints     972
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+6904.4873P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         6.554
_refine_diff_density_min         -5.358
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Np Np1 0.27245(13) 0.10208(14) 0.59854(5) 0.0249(5) Uani d U . . 1 . .
Np Np2 0.44203(13) 0.26735(14) 0.65306(5) 0.0229(5) Uani d U . . 1 . .
Np Np3 0.21570(13) 0.38152(14) 0.59670(5) 0.0241(5) Uani d U . . 1 . .
Np Np4 0.17096(13) 0.20376(14) 0.68414(5) 0.0244(5) Uani d U . . 1 . .
Cl Cl1 0.3353(10) -0.0560(9) 0.6209(4) 0.041(3) Uani d U . . 1 . .
Cl Cl2 0.3569(10) 0.1003(10) 0.5422(4) 0.042(3) Uani d U . . 1 . .
Cl Cl3 0.1277(10) 0.0313(10) 0.5734(4) 0.043(3) Uani d U . . 1 . .
Cl Cl4 0.4027(9) 0.4010(9) 0.6028(3) 0.033(3) Uani d U . . 1 . .
Cl Cl5 0.0763(8) 0.3193(9) 0.6365(3) 0.028(3) Uani d U . . 1 . .
Cl Cl6 0.3498(8) 0.1832(9) 0.7064(3) 0.030(3) Uani d U . . 1 . .
Cl Cl7 0.2755(7) 0.3590(9) 0.6645(3) 0.024(2) Uani d U . . 1 . .
O O1 0.382(2) 0.172(2) 0.6252(9) 0.027(4) Uani d U . . 1 . .
O O2 0.498(2) 0.350(2) 0.6781(9) 0.027(5) Uani d U . . 1 . .
O O3 0.238(2) 0.254(2) 0.5862(8) 0.026(4) Uani d U . . 1 . .
O O4 0.189(2) 0.505(2) 0.6039(9) 0.029(5) Uani d U . . 1 . .
O O5 0.200(2) 0.130(2) 0.6461(8) 0.026(4) Uani d U . . 1 . .
O O6 0.139(2) 0.265(2) 0.7209(9) 0.026(5) Uani d U . . 1 . .
O O7 0.545(2) 0.1492(19) 0.6764(8) 0.033(5) Uani d U . D 1 . .
C C1 0.527(3) 0.048(2) 0.6706(11) 0.036(10) Uani d U . D 1 . .
H H1A 0.4622 0.0363 0.6672 0.043 Uiso calc U . R 1 . .
H H1B 0.5585 0.025 0.6508 0.043 Uiso calc U . R 1 . .
C C2 0.560(4) 0.000(3) 0.7009(13) 0.060(14) Uani d U . D 1 . .
H H2A 0.5115 -0.0086 0.7167 0.072 Uiso calc U . R 1 . .
H H2B 0.5851 -0.0623 0.6953 0.072 Uiso calc U . R 1 . .
C C3 0.628(4) 0.059(3) 0.7154(13) 0.054(13) Uani d U . D 1 . .
H H3A 0.6873 0.0433 0.7065 0.064 Uiso calc U . R 1 . .
H H3B 0.6305 0.0523 0.74 0.064 Uiso calc U . R 1 . .
C C4 0.599(3) 0.158(2) 0.7052(10) 0.030(9) Uani d U . D 1 . .
H H4A 0.5657 0.1879 0.7233 0.036 Uiso calc U . R 1 . .
H H4B 0.6518 0.1971 0.7005 0.036 Uiso calc U . R 1 . .
O O8 0.5624(18) 0.253(2) 0.6133(7) 0.032(5) Uani d U . D 1 . .
C C5 0.657(2) 0.278(4) 0.6185(10) 0.044(12) Uani d U . D 1 . .
H H5A 0.6639 0.3466 0.6231 0.053 Uiso calc U . R 1 . .
H H5B 0.6835 0.2425 0.6376 0.053 Uiso calc U . R 1 . .
C C6 0.701(2) 0.253(4) 0.5875(11) 0.045(11) Uani d U . D 1 . .
H H6A 0.7432 0.3029 0.5812 0.054 Uiso calc U . R 1 . .
H H6B 0.7343 0.1931 0.5905 0.054 Uiso calc U . R 1 . .
C C7 0.634(3) 0.242(4) 0.5619(9) 0.051(12) Uani d U . D 1 . .
H H7A 0.6502 0.1912 0.5462 0.062 Uiso calc U . R 1 . .
H H7B 0.6246 0.3014 0.5494 0.062 Uiso calc U . R 1 . .
C C8 0.552(3) 0.215(4) 0.5812(10) 0.051(12) Uani d U . D 1 . .
H H8A 0.4975 0.2413 0.57 0.061 Uiso calc U . R 1 . .
H H8B 0.5456 0.1457 0.5824 0.061 Uiso calc U . R 1 . .
O O9 0.267(2) 0.425(2) 0.5406(8) 0.036(5) Uani d U . D 1 . .
C C9 0.333(3) 0.370(2) 0.5217(12) 0.037(8) Uani d U . D 1 . .
H H9A 0.3568 0.3169 0.5352 0.044 Uiso calc U . R 1 . .
H H9B 0.3059 0.345 0.5008 0.044 Uiso calc U . R 1 . .
C C10 0.404(3) 0.438(3) 0.5146(15) 0.053(12) Uani d U . D 1 . .
H H10A 0.4545 0.429 0.5304 0.063 Uiso calc U . R 1 . .
H H10B 0.4249 0.4282 0.4917 0.063 Uiso calc U . R 1 . .
C C11 0.370(3) 0.531(3) 0.5177(17) 0.057(13) Uani d U . D 1 . .
H H11A 0.3687 0.564 0.4958 0.068 Uiso calc U . R 1 . .
H H11B 0.407 0.5686 0.5336 0.068 Uiso calc U . R 1 . .
C C12 0.276(3) 0.519(2) 0.5304(14) 0.052(10) Uani d U . D 1 . .
H H12A 0.2664 0.5626 0.5494 0.062 Uiso calc U . R 1 . .
H H12B 0.2318 0.5342 0.5124 0.062 Uiso calc U . R 1 . .
O O10 0.0868(19) 0.365(2) 0.5592(8) 0.034(5) Uani d U . D 1 . .
C C13 0.010(3) 0.430(3) 0.5561(17) 0.075(17) Uani d U . D 1 . .
H H13A -0.0103 0.4497 0.5784 0.09 Uiso calc U . R 1 . .
H H13B 0.0248 0.4865 0.543 0.09 Uiso calc U . R 1 . .
C C14 -0.060(3) 0.374(5) 0.5387(17) 0.091(17) Uani d U . D 1 . .
H H14A -0.099 0.344 0.5551 0.109 Uiso calc U . R 1 . .
H H14B -0.0964 0.4154 0.524 0.109 Uiso calc U . R 1 . .
C C15 -0.017(3) 0.304(4) 0.5195(14) 0.063(15) Uani d U . D 1 . .
H H15A -0.0065 0.3264 0.4965 0.076 Uiso calc U . R 1 . .
H H15B -0.0523 0.245 0.5185 0.076 Uiso calc U . R 1 . .
C C16 0.071(3) 0.288(3) 0.5383(14) 0.050(13) Uani d U . D 1 . .
H H16A 0.0682 0.2291 0.5517 0.06 Uiso calc U . R 1 . .
H H16B 0.1202 0.2812 0.5223 0.06 Uiso calc U . R 1 . .
O O11 0.0171(17) 0.155(2) 0.6824(8) 0.029(5) Uani d U . D 1 . .
C C17 -0.020(3) 0.095(3) 0.6553(12) 0.042(11) Uani d U . D 1 . .
H H17A 0.0186 0.0965 0.6357 0.051 Uiso calc U . R 1 . .
H H17B -0.0272 0.0293 0.6628 0.051 Uiso calc U . R 1 . .
C C18 -0.107(3) 0.137(5) 0.6469(13) 0.071(16) Uani d U . D 1 . .
H H18A -0.1023 0.1801 0.6275 0.085 Uiso calc U . R 1 . .
H H18B -0.1508 0.087 0.641 0.085 Uiso calc U . R 1 . .
C C19 -0.136(2) 0.189(4) 0.6752(14) 0.056(14) Uani d U . D 1 . .
H H19A -0.1755 0.1492 0.6891 0.067 Uiso calc U . R 1 . .
H H19B -0.1691 0.2462 0.6682 0.067 Uiso calc U . R 1 . .
C C20 -0.051(2) 0.213(3) 0.6940(11) 0.036(9) Uani d U . D 1 . .
H H20A -0.0353 0.2803 0.6902 0.043 Uiso calc U . R 1 . .
H H20B -0.0581 0.2036 0.7183 0.043 Uiso calc U . R 1 . .
O O12 0.174(2) 0.052(2) 0.7127(8) 0.037(5) Uani d U . D 1 . .
C C21 0.120(4) 0.026(3) 0.7415(12) 0.050(12) Uani d U . D 1 . .
H H21A 0.1409 0.06 0.7618 0.061 Uiso calc U . R 1 . .
H H21B 0.0566 0.0413 0.737 0.061 Uiso calc U . R 1 . .
C C22 0.132(3) -0.076(3) 0.7455(11) 0.037(7) Uani d U . D 1 . .
H H22A 0.1357 -0.0926 0.7695 0.044 Uiso calc U . R 1 . .
H H22B 0.0815 -0.1104 0.735 0.044 Uiso calc U . R 1 . .
C C23 0.213(3) -0.102(3) 0.7299(11) 0.037(7) Uani d U . D 1 . .
H H23A 0.2093 -0.1662 0.7205 0.044 Uiso calc U . R 1 . .
H H23B 0.2645 -0.0981 0.7458 0.044 Uiso calc U . R 1 . .
C C24 0.221(4) -0.028(3) 0.7024(11) 0.054(12) Uani d U . D 1 . .
H H24A 0.2841 -0.0127 0.6988 0.064 Uiso calc U . R 1 . .
H H24B 0.1945 -0.0528 0.6812 0.064 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Np1 O1 . 2.18(3) ?
Np1 O5 . 2.25(3) ?
Np1 O3 . 2.26(3) ?
Np1 Cl3 . 2.575(14) ?
Np1 Cl1 . 2.581(14) ?
Np1 Cl2 . 2.617(15) ?
Np2 O2 . 1.75(3) ?
Np2 O1 . 1.95(3) ?
Np2 O7 . 2.44(3) ?
Np2 O8 . 2.45(3) ?
Np2 Cl4 . 2.816(13) ?
Np2 Cl6 . 2.837(14) ?
Np2 Cl7 . 2.863(12) ?
Np3 O4 . 1.81(3) ?
Np3 O3 . 1.89(3) ?
Np3 O10 . 2.43(3) ?
Np3 O9 . 2.47(3) ?
Np3 Cl5 . 2.804(13) ?
Np3 Cl4 . 2.825(13) ?
Np3 Cl7 . 2.859(12) ?
Np4 O6 . 1.79(3) ?
Np4 O5 . 1.91(3) ?
Np4 O11 . 2.41(3) ?
Np4 O12 . 2.43(3) ?
Np4 Cl6 . 2.823(12) ?
Np4 Cl7 . 2.824(12) ?
Np4 Cl5 . 2.864(12) ?
O7 C4 . 1.40(3) ?
O7 C1 . 1.48(3) ?
C1 C2 . 1.47(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.42(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.52(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
O8 C8 . 1.40(3) ?
O8 C5 . 1.48(3) ?
C5 C6 . 1.46(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.42(4) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.52(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
O9 C12 . 1.40(3) ?
O9 C9 . 1.48(3) ?
C9 C10 . 1.46(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.42(4) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.52(3) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
O10 C16 . 1.40(3) ?
O10 C13 . 1.47(3) ?
C13 C14 . 1.47(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.42(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.52(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
O11 C20 . 1.40(3) ?
O11 C17 . 1.48(3) ?
C17 C18 . 1.46(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.42(4) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.52(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
O12 C24 . 1.40(3) ?
O12 C21 . 1.48(3) ?
C21 C22 . 1.47(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.42(4) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.52(3) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Np1 O5 . . 83.0(12) ?
O1 Np1 O3 . . 80.6(12) ?
O5 Np1 O3 . . 84.6(12) ?
O1 Np1 Cl3 . . 171.2(10) ?
O5 Np1 Cl3 . . 88.8(9) ?
O3 Np1 Cl3 . . 95.7(9) ?
O1 Np1 Cl1 . . 87.9(9) ?
O5 Np1 Cl1 . . 92.3(9) ?
O3 Np1 Cl1 . . 168.3(9) ?
Cl3 Np1 Cl1 . . 95.5(5) ?
O1 Np1 Cl2 . . 93.1(10) ?
O5 Np1 Cl2 . . 170.4(9) ?
O3 Np1 Cl2 . . 86.2(9) ?
Cl3 Np1 Cl2 . . 94.6(5) ?
Cl1 Np1 Cl2 . . 96.3(5) ?
O2 Np2 O1 . . 178.7(15) ?
O2 Np2 O7 . . 87.2(13) ?
O1 Np2 O7 . . 91.5(12) ?
O2 Np2 O8 . . 94.4(13) ?
O1 Np2 O8 . . 85.0(13) ?
O7 Np2 O8 . . 74.0(11) ?
O2 Np2 Cl4 . . 92.8(12) ?
O1 Np2 Cl4 . . 88.2(10) ?
O7 Np2 Cl4 . . 148.5(9) ?
O8 Np2 Cl4 . . 74.5(9) ?
O2 Np2 Cl6 . . 94.9(12) ?
O1 Np2 Cl6 . . 85.0(11) ?
O7 Np2 Cl6 . . 74.9(9) ?
O8 Np2 Cl6 . . 147.0(9) ?
Cl4 Np2 Cl6 . . 136.4(4) ?
O2 Np2 Cl7 . . 90.7(11) ?
O1 Np2 Cl7 . . 90.5(10) ?
O7 Np2 Cl7 . . 142.5(9) ?
O8 Np2 Cl7 . . 143.4(8) ?
Cl4 Np2 Cl7 . . 69.0(4) ?
Cl6 Np2 Cl7 . . 68.0(4) ?
O4 Np3 O3 . . 175.7(15) ?
O4 Np3 O10 . . 90.8(13) ?
O3 Np3 O10 . . 85.2(13) ?
O4 Np3 O9 . . 88.8(13) ?
O3 Np3 O9 . . 88.6(13) ?
O10 Np3 O9 . . 73.9(11) ?
O4 Np3 Cl5 . . 92.4(12) ?
O3 Np3 Cl5 . . 88.0(11) ?
O10 Np3 Cl5 . . 74.3(9) ?
O9 Np3 Cl5 . . 148.2(8) ?
O4 Np3 Cl4 . . 96.5(11) ?
O3 Np3 Cl4 . . 86.0(11) ?
O10 Np3 Cl4 . . 146.8(9) ?
O9 Np3 Cl4 . . 73.8(8) ?
Cl5 Np3 Cl4 . . 137.3(4) ?
O4 Np3 Cl7 . . 91.2(11) ?
O3 Np3 Cl7 . . 92.9(11) ?
O10 Np3 Cl7 . . 143.5(9) ?
O9 Np3 Cl7 . . 142.5(8) ?
Cl5 Np3 Cl7 . . 69.2(4) ?
Cl4 Np3 Cl7 . . 68.9(4) ?
O6 Np4 O5 . . 175.6(15) ?
O6 Np4 O11 . . 83.5(13) ?
O5 Np4 O11 . . 93.2(12) ?
O6 Np4 O12 . . 92.7(14) ?
O5 Np4 O12 . . 83.7(13) ?
O11 Np4 O12 . . 76.6(11) ?
O6 Np4 Cl6 . . 93.6(11) ?
O5 Np4 Cl6 . . 87.9(10) ?
O11 Np4 Cl6 . . 151.9(8) ?
O12 Np4 Cl6 . . 75.6(9) ?
O6 Np4 Cl7 . . 90.7(11) ?
O5 Np4 Cl7 . . 93.7(11) ?
O11 Np4 Cl7 . . 139.0(8) ?
O12 Np4 Cl7 . . 144.3(9) ?
Cl6 Np4 Cl7 . . 68.8(4) ?
O6 Np4 Cl5 . . 97.6(11) ?
O5 Np4 Cl5 . . 84.2(10) ?
O11 Np4 Cl5 . . 71.7(8) ?
O12 Np4 Cl5 . . 145.3(9) ?
Cl6 Np4 Cl5 . . 136.2(4) ?
Cl7 Np4 Cl5 . . 68.9(3) ?
Np2 Cl4 Np3 . . 100.7(4) ?
Np3 Cl5 Np4 . . 101.2(4) ?
Np4 Cl6 Np2 . . 101.3(4) ?
Np4 Cl7 Np3 . . 100.8(4) ?
Np4 Cl7 Np2 . . 100.7(4) ?
Np3 Cl7 Np2 . . 98.8(4) ?
Np2 O1 Np1 . . 158.1(18) ?
Np3 O3 Np1 . . 154.5(18) ?
Np4 O5 Np1 . . 153.7(18) ?
C4 O7 C1 . . 108.2(18) ?
C4 O7 Np2 . . 127.(2) ?
C1 O7 Np2 . . 120.(2) ?
C2 C1 O7 . . 105.(2) ?
C2 C1 H1A . . 110.8 ?
O7 C1 H1A . . 110.8 ?
C2 C1 H1B . . 110.8 ?
O7 C1 H1B . . 110.8 ?
H1A C1 H1B . . 108.8 ?
C3 C2 C1 . . 107.(2) ?
C3 C2 H2A . . 110.2 ?
C1 C2 H2A . . 110.2 ?
C3 C2 H2B . . 110.2 ?
C1 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
C2 C3 C4 . . 103.(2) ?
C2 C3 H3A . . 111.1 ?
C4 C3 H3A . . 111.1 ?
C2 C3 H3B . . 111.1 ?
C4 C3 H3B . . 111.1 ?
H3A C3 H3B . . 109.1 ?
O7 C4 C3 . . 108.(2) ?
O7 C4 H4A . . 110.2 ?
C3 C4 H4A . . 110.2 ?
O7 C4 H4B . . 110.2 ?
C3 C4 H4B . . 110.2 ?
H4A C4 H4B . . 108.5 ?
C8 O8 C5 . . 108.1(18) ?
C8 O8 Np2 . . 124.(2) ?
C5 O8 Np2 . . 127.8(19) ?
C6 C5 O8 . . 106.(2) ?
C6 C5 H5A . . 110.6 ?
O8 C5 H5A . . 110.6 ?
C6 C5 H5B . . 110.6 ?
O8 C5 H5B . . 110.6 ?
H5A C5 H5B . . 108.7 ?
C7 C6 C5 . . 109.(2) ?
C7 C6 H6A . . 110.0 ?
C5 C6 H6A . . 110.0 ?
C7 C6 H6B . . 110.0 ?
C5 C6 H6B . . 110.0 ?
H6A C6 H6B . . 108.4 ?
C6 C7 C8 . . 103.(2) ?
C6 C7 H7A . . 111.1 ?
C8 C7 H7A . . 111.1 ?
C6 C7 H7B . . 111.1 ?
C8 C7 H7B . . 111.1 ?
H7A C7 H7B . . 109.1 ?
O8 C8 C7 . . 107.(2) ?
O8 C8 H8A . . 110.3 ?
C7 C8 H8A . . 110.3 ?
O8 C8 H8B . . 110.3 ?
C7 C8 H8B . . 110.3 ?
H8A C8 H8B . . 108.6 ?
C12 O9 C9 . . 106.3(18) ?
C12 O9 Np3 . . 122.(3) ?
C9 O9 Np3 . . 124.(2) ?
C10 C9 O9 . . 104.(2) ?
C10 C9 H9A . . 110.9 ?
O9 C9 H9A . . 110.9 ?
C10 C9 H9B . . 110.9 ?
O9 C9 H9B . . 110.9 ?
H9A C9 H9B . . 108.9 ?
C11 C10 C9 . . 109.(2) ?
C11 C10 H10A . . 109.8 ?
C9 C10 H10A . . 109.8 ?
C11 C10 H10B . . 109.8 ?
C9 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.2 ?
C10 C11 C12 . . 105.(2) ?
C10 C11 H11A . . 110.7 ?
C12 C11 H11A . . 110.7 ?
C10 C11 H11B . . 110.7 ?
C12 C11 H11B . . 110.7 ?
H11A C11 H11B . . 108.8 ?
O9 C12 C11 . . 108.(2) ?
O9 C12 H12A . . 110.2 ?
C11 C12 H12A . . 110.2 ?
O9 C12 H12B . . 110.2 ?
C11 C12 H12B . . 110.2 ?
H12A C12 H12B . . 108.5 ?
C16 O10 C13 . . 108.3(18) ?
C16 O10 Np3 . . 124.(2) ?
C13 O10 Np3 . . 127.(2) ?
C14 C13 O10 . . 105.(2) ?
C14 C13 H13A . . 110.8 ?
O10 C13 H13A . . 110.8 ?
C14 C13 H13B . . 110.8 ?
O10 C13 H13B . . 110.8 ?
H13A C13 H13B . . 108.9 ?
C15 C14 C13 . . 108.(2) ?
C15 C14 H14A . . 110.1 ?
C13 C14 H14A . . 110.1 ?
C15 C14 H14B . . 110.1 ?
C13 C14 H14B . . 110.1 ?
H14A C14 H14B . . 108.5 ?
C14 C15 C16 . . 104.(2) ?
C14 C15 H15A . . 111.0 ?
C16 C15 H15A . . 111.0 ?
C14 C15 H15B . . 111.0 ?
C16 C15 H15B . . 111.0 ?
H15A C15 H15B . . 109.0 ?
O10 C16 C15 . . 108.(2) ?
O10 C16 H16A . . 110.1 ?
C15 C16 H16A . . 110.1 ?
O10 C16 H16B . . 110.1 ?
C15 C16 H16B . . 110.1 ?
H16A C16 H16B . . 108.4 ?
C20 O11 C17 . . 108.3(18) ?
C20 O11 Np4 . . 122.(2) ?
C17 O11 Np4 . . 122.(2) ?
C18 C17 O11 . . 105.(2) ?
C18 C17 H17A . . 110.7 ?
O11 C17 H17A . . 110.7 ?
C18 C17 H17B . . 110.7 ?
O11 C17 H17B . . 110.7 ?
H17A C17 H17B . . 108.8 ?
C19 C18 C17 . . 108.(2) ?
C19 C18 H18A . . 110.0 ?
C17 C18 H18A . . 110.0 ?
C19 C18 H18B . . 110.0 ?
C17 C18 H18B . . 110.0 ?
H18A C18 H18B . . 108.4 ?
C18 C19 C20 . . 104.(2) ?
C18 C19 H19A . . 111.0 ?
C20 C19 H19A . . 111.0 ?
C18 C19 H19B . . 111.0 ?
C20 C19 H19B . . 111.0 ?
H19A C19 H19B . . 109.0 ?
O11 C20 C19 . . 108.(2) ?
O11 C20 H20A . . 110.1 ?
C19 C20 H20A . . 110.1 ?
O11 C20 H20B . . 110.1 ?
C19 C20 H20B . . 110.1 ?
H20A C20 H20B . . 108.4 ?
C24 O12 C21 . . 108.3(18) ?
C24 O12 Np4 . . 126.(2) ?
C21 O12 Np4 . . 126.(2) ?
C22 C21 O12 . . 105.(2) ?
C22 C21 H21A . . 110.7 ?
O12 C21 H21A . . 110.7 ?
C22 C21 H21B . . 110.7 ?
O12 C21 H21B . . 110.7 ?
H21A C21 H21B . . 108.8 ?
C23 C22 C21 . . 108.(2) ?
C23 C22 H22A . . 110.1 ?
C21 C22 H22A . . 110.1 ?
C23 C22 H22B . . 110.1 ?
C21 C22 H22B . . 110.1 ?
H22A C22 H22B . . 108.4 ?
C22 C23 C24 . . 103.(2) ?
C22 C23 H23A . . 111.1 ?
C24 C23 H23A . . 111.1 ?
C22 C23 H23B . . 111.1 ?
C24 C23 H23B . . 111.1 ?
H23A C23 H23B . . 109.1 ?
O12 C24 C23 . . 107.(2) ?
O12 C24 H24A . . 110.3 ?
C23 C24 H24A . . 110.3 ?
O12 C24 H24B . . 110.3 ?
C23 C24 H24B . . 110.3 ?
H24A C24 H24B . . 108.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O10 Np3 O3 Np1 . . . . -133.(4) ?
O9 Np3 O3 Np1 . . . . 153.(4) ?
Cl5 Np3 O3 Np1 . . . . -59.(4) ?
Cl4 Np3 O3 Np1 . . . . 79.(4) ?
Cl7 Np3 O3 Np1 . . . . 10.(4) ?
C4 O7 C1 C2 . . . . 10.(5) ?
Np2 O7 C1 C2 . . . . -147.(3) ?
O7 C1 C2 C3 . . . . -26.(5) ?
C1 C2 C3 C4 . . . . 30.(4) ?
C1 O7 C4 C3 . . . . 8.(5) ?
Np2 O7 C4 C3 . . . . 163.(3) ?
C2 C3 C4 O7 . . . . -24.(5) ?
C8 O8 C5 C6 . . . . 0.(6) ?
Np2 O8 C5 C6 . . . . 178.(3) ?
O8 C5 C6 C7 . . . . 17.(6) ?
C5 C6 C7 C8 . . . . -26.(5) ?
C5 O8 C8 C7 . . . . -16.(5) ?
Np2 O8 C8 C7 . . . . 166.(3) ?
C6 C7 C8 O8 . . . . 26.(5) ?
C12 O9 C9 C10 . . . . 27.(4) ?
Np3 O9 C9 C10 . . . . -124.(3) ?
O9 C9 C10 C11 . . . . -20.(6) ?
C9 C10 C11 C12 . . . . 5.(7) ?
C9 O9 C12 C11 . . . . -24.(5) ?
Np3 O9 C12 C11 . . . . 127.(4) ?
C10 C11 C12 O9 . . . . 12.(6) ?
C16 O10 C13 C14 . . . . 13.(6) ?
Np3 O10 C13 C14 . . . . -162.(4) ?
O10 C13 C14 C15 . . . . -26.(5) ?
C13 C14 C15 C16 . . . . 27.(5) ?
C13 O10 C16 C15 . . . . 3.(6) ?
Np3 O10 C16 C15 . . . . 179.(4) ?
C14 C15 C16 O10 . . . . -19.(6) ?
C20 O11 C17 C18 . . . . 12.(5) ?
Np4 O11 C17 C18 . . . . -137.(4) ?
O11 C17 C18 C19 . . . . -24.(5) ?
C17 C18 C19 C20 . . . . 25.(5) ?
C17 O11 C20 C19 . . . . 3.(6) ?
Np4 O11 C20 C19 . . . . 152.(3) ?
C18 C19 C20 O11 . . . . -17.(5) ?
C24 O12 C21 C22 . . . . -4.(6) ?
Np4 O12 C21 C22 . . . . 169.(3) ?
O12 C21 C22 C23 . . . . 22.(5) ?
C21 C22 C23 C24 . . . . -29.(4) ?
C21 O12 C24 C23 . . . . -13.(5) ?
Np4 O12 C24 C23 . . . . 173.(3) ?
C22 C23 C24 O12 . . . . 26.(4) ?

