# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_kt_l1np_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1933983'
loop_
_audit_author_name
_audit_author_address
'Juliane Maerz'
;Helmholtz Zentrum Dresden Rossendorf
Germany
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_mo_kt_l1np_0m_a     
;
PROBLEM: Atom C8              has ADP max/min Ratio .....        6.7 prolat
RESPONSE: Such a relatively large anisotropic displacement has also been found in the U(IV)-analogue (CCDC 1848978), and therefore it is usual trend in this class of hexanitratoactinate(IV) compounds.
;
_vrf_PLAT213_mo_kt_l1np_0m_a_2   
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Such a relatively large anisotropic displacement has also been found in the U(IV)-analogue (CCDC 1848978), and therefore it is usual trend in this class of hexanitratoactinate(IV) compounds.
;
_vrf_PLAT250_mo_kt_l1np_0m_a     
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.5 Note
RESPONSE: Such a relatively large anisotropic displacement has also been found in the U(IV)-analogue (CCDC 1848978), and therefore it is usual trend in this class of hexanitratoactinate(IV) compounds.
;
_vrf_PLAT780_mo_kt_l1np_0m_a     
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: This alert would arise from formation of hydrogen bond polymer like O11...H10...O10, where there are no actual covalent bonds. 
;
# Added during the CSD deposition process: Tuesday 18 June 2019 05:06 AM
# end Validation Reply Form

_audit_creation_date             2018-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H46 N10 Np1 O22'
_chemical_formula_sum            'C28 H46 N10 Np1 O22'
_chemical_formula_weight         1113.76
_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                   18.1413(10)
_cell_length_b                   10.9944(6)
_cell_length_c                   21.6888(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.931(2)
_cell_angle_gamma                90
_cell_volume                     4066.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2189
_cell_measurement_theta_min      2.1826
_cell_measurement_theta_max      22.4981
_cell_measurement_temperature    100(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.075
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.728
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'generic φ and ο scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3582
_reflns_number_total             4312
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.071
_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)+(0.0132P)²+13.0348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 N5-C14 \\sim N5A-C14
 with sigma of 0.02
 N5-C11 \\sim N5A-C11
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 N4-C6 \\sim N4-C6A
 with sigma of 0.04
 N5-C7 \\sim N5A-C7A
 with sigma of 0.04
3. Others
 Sof(H5B)=Sof(H14C)=Sof(H14D)=Sof(H8B)=Sof(N5A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(N5)=Sof(H5A)=Sof(H14A)=Sof(H14B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H8A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C5(H5A), C5(H5B), C8(H8A), C8(H8B)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C10(H10A,H10B), C9(H9A,H9B), C14(H14A,
 H14B), C14(H14C,H14D), C13(H13A,H13B), C12(H12A,H12B), C7(H7A,H7B), C6(H6A,
 H6B), C7A(H7AA,H7AB), C6A(H6AA,H6AB)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 1.000000 0.500000 0.01446(5) Uani 1 2 d S T P . .
O1 O 0.53627(10) 0.94613(18) 0.40177(8) 0.0282(4) Uani 1 1 d . . . . .
O2 O 0.61699(9) 0.88667(16) 0.49484(8) 0.0232(4) Uani 1 1 d . . . . .
O3 O 0.64998(13) 0.8706(3) 0.40773(10) 0.0573(7) Uani 1 1 d . . . . .
O4 O 0.38083(10) 0.97552(15) 0.39984(8) 0.0237(4) Uani 1 1 d . . . . .
O5 O 0.44205(9) 1.14538(16) 0.40713(8) 0.0237(4) Uani 1 1 d . . . . .
O6 O 0.32811(11) 1.12065(18) 0.33027(9) 0.0366(5) Uani 1 1 d . . . . .
O7 O 0.46705(9) 0.78413(16) 0.46540(9) 0.0246(4) Uani 1 1 d . . . . .
O9 O 0.37283(12) 0.68010(17) 0.48193(12) 0.0424(5) Uani 1 1 d . . . . .
O8 O 0.39850(10) 0.86588(16) 0.51808(9) 0.0254(4) Uani 1 1 d . . . . .
N3 N 0.41101(12) 0.77300(19) 0.48817(11) 0.0265(5) Uani 1 1 d . . . . .
N1 N 0.60293(13) 0.8999(2) 0.43366(11) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.38166(12) 1.0821(2) 0.37735(10) 0.0237(5) Uani 1 1 d . . . . .
O10 O 0.20299(12) 0.6878(2) 0.33287(12) 0.0457(6) Uani 1 1 d . . . . .
O11 O 0.59521(12) 0.3133(2) 0.33661(12) 0.0477(6) Uani 1 1 d . . . . .
N4 N 0.23190(11) 0.4994(2) 0.30571(11) 0.0278(5) Uani 1 1 d D . . . .
N5 N 0.5658(5) 0.4976(10) 0.3714(4) 0.036(2) Uani 0.516(15) 1 d D . . A 1
C4 C 0.19543(15) 0.3886(3) 0.27193(17) 0.0437(9) Uani 1 1 d . . . . .
H4A H 0.212959 0.316627 0.300644 0.052 Uiso 1 1 calc R . . . .
H4B H 0.208097 0.376151 0.231450 0.052 Uiso 1 1 calc R . . . .
C3 C 0.10669(16) 0.4112(4) 0.25566(15) 0.0546(11) Uani 1 1 d . . . . .
H3A H 0.078425 0.402023 0.208007 0.066 Uiso 1 1 calc R . . . .
H3B H 0.084667 0.352677 0.279441 0.066 Uiso 1 1 calc R . . . .
C2 C 0.09899(16) 0.5407(4) 0.27747(19) 0.0584(12) Uani 1 1 d . . . . .
H2A H 0.070153 0.592232 0.239465 0.070 Uiso 1 1 calc R . . . .
H2B H 0.070996 0.542035 0.309468 0.070 Uiso 1 1 calc R . . . .
C1 C 0.18178(15) 0.5842(3) 0.30850(16) 0.0391(8) Uani 1 1 d . . . . .
C5 C 0.31714(13) 0.5202(2) 0.33187(13) 0.0212(5) Uani 1 1 d . . . . .
H5A H 0.322438 0.593655 0.360273 0.025 Uiso 0.516(15) 1 calc R . . A 1
H5B H 0.330086 0.603174 0.351509 0.025 Uiso 0.484(15) 1 calc R . . A 2
C10 C 0.35777(16) 0.4229(3) 0.3795(2) 0.0567(11) Uani 1 1 d . . . . .
H10A H 0.348990 0.342945 0.357148 0.068 Uiso 1 1 calc R . . . .
H10B H 0.335965 0.419420 0.415569 0.068 Uiso 1 1 calc R . . . .
C9 C 0.44623(15) 0.4498(3) 0.40768(18) 0.0435(9) Uani 1 1 d . . . . .
H9A H 0.455132 0.526350 0.433246 0.052 Uiso 1 1 calc R . . . .
H9B H 0.473311 0.383311 0.437592 0.052 Uiso 1 1 calc R . . . .
C14 C 0.60138(18) 0.5812(5) 0.4256(2) 0.0814(17) Uani 1 1 d D . . . .
H14A H 0.595172 0.552378 0.466751 0.098 Uiso 0.516(15) 1 calc R . . A 1
H14B H 0.579485 0.664277 0.415512 0.098 Uiso 0.516(15) 1 calc R . . A 1
H14C H 0.597992 0.582706 0.470152 0.098 Uiso 0.484(15) 1 calc R . . A 2
H14D H 0.575165 0.654615 0.401516 0.098 Uiso 0.484(15) 1 calc R . . A 2
C13 C 0.68748(19) 0.5759(5) 0.4289(2) 0.0788(15) Uani 1 1 d . . . . .
H13A H 0.697137 0.633184 0.397331 0.095 Uiso 1 1 calc R . . . .
H13B H 0.723488 0.595458 0.473613 0.095 Uiso 1 1 calc R . . . .
C12 C 0.69788(17) 0.4454(4) 0.41106(18) 0.0618(12) Uani 1 1 d . . . . .
H12A H 0.732458 0.440601 0.384339 0.074 Uiso 1 1 calc R . . . .
H12B H 0.720240 0.394733 0.450818 0.074 Uiso 1 1 calc R . . . .
C11 C 0.61572(17) 0.4060(4) 0.37212(15) 0.0480(9) Uani 1 1 d D . . . .
C7 C 0.4384(3) 0.5943(9) 0.3111(3) 0.0253(18) Uani 0.516(15) 1 d D . . A 1
H7A H 0.445960 0.664088 0.341422 0.030 Uiso 0.516(15) 1 calc R . . A 1
H7B H 0.462197 0.613939 0.277392 0.030 Uiso 0.516(15) 1 calc R . . A 1
C6 C 0.3508(3) 0.5631(9) 0.2791(3) 0.0231(17) Uani 0.516(15) 1 d D . . A 1
H6A H 0.344231 0.498152 0.246041 0.028 Uiso 0.516(15) 1 calc R . . A 1
H6B H 0.321747 0.635817 0.256469 0.028 Uiso 0.516(15) 1 calc R . . A 1
C8 C 0.47932(16) 0.4614(4) 0.35363(18) 0.0631(13) Uani 1 1 d . . . . .
H8A H 0.466401 0.388730 0.324150 0.076 Uiso 0.516(15) 1 calc R . . A 1
H8B H 0.472901 0.376812 0.335630 0.076 Uiso 0.484(15) 1 calc R . . A 2
N5A N 0.5638(5) 0.4664(9) 0.3892(4) 0.030(2) Uani 0.484(15) 1 d D . . A 2
C7A C 0.4379(3) 0.5234(11) 0.3030(4) 0.028(2) Uani 0.484(15) 1 d D . . A 2
H7AA H 0.458514 0.507340 0.267060 0.034 Uiso 0.484(15) 1 calc R . . A 2
H7AB H 0.446428 0.610844 0.314169 0.034 Uiso 0.484(15) 1 calc R . . A 2
C6A C 0.3490(3) 0.5006(12) 0.2766(3) 0.028(2) Uani 0.484(15) 1 d D . . A 2
H6AA H 0.323449 0.557270 0.240094 0.034 Uiso 0.484(15) 1 calc R . . A 2
H6AB H 0.338200 0.416342 0.259861 0.034 Uiso 0.484(15) 1 calc R . . A 2
H10 H 0.143(3) 0.758(5) 0.334(2) 0.127(19) Uiso 1 1 d . . . . .


_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 2.5055(17) 5_676 ?
Np1 O1 2.5056(17) . ?
Np1 O2 2.4962(16) 5_676 ?
Np1 O2 2.4963(16) . ?
Np1 O4 2.5027(16) . ?
Np1 O4 2.5027(16) 5_676 ?
Np1 O5 2.5048(17) 5_676 ?
Np1 O5 2.5047(17) . ?
Np1 O7 2.4995(17) . ?
Np1 O7 2.4994(17) 5_676 ?
Np1 O8 2.4922(18) . ?
Np1 O8 2.4922(18) 5_676 ?
O1 N1 1.277(3) . ?
O2 N1 1.271(3) . ?
O3 N1 1.215(3) . ?
O4 N2 1.271(3) . ?
O5 N2 1.273(3) . ?
O6 N2 1.221(3) . ?
O7 N3 1.278(3) . ?
O9 N3 1.215(3) . ?
O8 N3 1.271(3) . ?
O10 C1 1.260(4) . ?
O11 C11 1.255(4) . ?
N4 C4 1.459(4) . ?
N4 C1 1.318(4) . ?
N4 C5 1.472(3) . ?
N5 C14 1.457(8) . ?
N5 C11 1.351(9) . ?
N5 C8 1.536(10) . ?
C4 C3 1.546(4) . ?
C3 C2 1.521(6) . ?
C2 C1 1.500(4) . ?
C5 C10 1.496(3) . ?
C5 C6 1.543(7) . ?
C5 C6A 1.514(8) . ?
C10 C9 1.539(4) . ?
C9 C8 1.493(5) . ?
C14 C13 1.540(4) . ?
C14 N5A 1.520(10) . ?
C13 C12 1.514(7) . ?
C12 C11 1.505(5) . ?
C11 N5A 1.306(9) . ?
C7 C6 1.542(7) . ?
C7 C8 1.752(10) . ?
C8 N5A 1.464(10) . ?
C8 C7A 1.293(8) . ?
C7A C6A 1.536(7) . ?

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 180.0 5_676 . ?
O2 Np1 O1 129.04(5) 5_676 . ?
O2 Np1 O1 50.96(5) . . ?
O2 Np1 O1 129.04(5) . 5_676 ?
O2 Np1 O1 50.96(5) 5_676 5_676 ?
O2 Np1 O2 180.0 5_676 . ?
O2 Np1 O4 66.20(5) 5_676 . ?
O2 Np1 O4 113.80(5) 5_676 5_676 ?
O2 Np1 O4 66.20(5) . 5_676 ?
O2 Np1 O4 113.80(5) . . ?
O2 Np1 O5 114.37(6) . . ?
O2 Np1 O5 65.63(6) 5_676 . ?
O2 Np1 O5 65.63(6) . 5_676 ?
O2 Np1 O5 114.37(6) 5_676 5_676 ?
O2 Np1 O7 68.44(6) . . ?
O2 Np1 O7 111.55(6) 5_676 . ?
O2 Np1 O7 111.56(6) . 5_676 ?
O2 Np1 O7 68.45(6) 5_676 5_676 ?
O4 Np1 O1 111.34(6) 5_676 . ?
O4 Np1 O1 68.66(6) . . ?
O4 Np1 O1 68.66(6) 5_676 5_676 ?
O4 Np1 O1 111.34(6) . 5_676 ?
O4 Np1 O4 180.0 5_676 . ?
O4 Np1 O5 129.12(6) . 5_676 ?
O4 Np1 O5 50.88(6) . . ?
O4 Np1 O5 129.12(6) 5_676 . ?
O4 Np1 O5 50.88(6) 5_676 5_676 ?
O5 Np1 O1 111.90(6) . 5_676 ?
O5 Np1 O1 68.10(6) . . ?
O5 Np1 O1 68.10(6) 5_676 5_676 ?
O5 Np1 O1 111.90(6) 5_676 . ?
O5 Np1 O5 180.0 . 5_676 ?
O7 Np1 O1 68.01(6) 5_676 5_676 ?
O7 Np1 O1 111.99(6) . 5_676 ?
O7 Np1 O1 68.01(6) . . ?
O7 Np1 O1 111.99(6) 5_676 . ?
O7 Np1 O4 114.21(5) . 5_676 ?
O7 Np1 O4 65.79(5) . . ?
O7 Np1 O4 114.21(5) 5_676 . ?
O7 Np1 O4 65.79(5) 5_676 5_676 ?
O7 Np1 O5 111.88(6) 5_676 5_676 ?
O7 Np1 O5 111.88(6) . . ?
O7 Np1 O5 68.12(6) . 5_676 ?
O7 Np1 O5 68.12(6) 5_676 . ?
O7 Np1 O7 180.0 5_676 . ?
O8 Np1 O1 65.40(6) 5_676 . ?
O8 Np1 O1 65.40(6) . 5_676 ?
O8 Np1 O1 114.60(6) . . ?
O8 Np1 O1 114.60(6) 5_676 5_676 ?
O8 Np1 O2 66.62(6) . 5_676 ?
O8 Np1 O2 113.38(6) . . ?
O8 Np1 O2 113.38(6) 5_676 5_676 ?
O8 Np1 O2 66.62(6) 5_676 . ?
O8 Np1 O4 113.14(6) 5_676 . ?
O8 Np1 O4 66.86(6) 5_676 5_676 ?
O8 Np1 O4 113.14(6) . 5_676 ?
O8 Np1 O4 66.86(6) . . ?
O8 Np1 O5 68.03(6) 5_676 . ?
O8 Np1 O5 111.96(6) 5_676 5_676 ?
O8 Np1 O5 111.97(6) . . ?
O8 Np1 O5 68.04(6) . 5_676 ?
O8 Np1 O7 128.94(6) . 5_676 ?
O8 Np1 O7 128.94(6) 5_676 . ?
O8 Np1 O7 51.06(6) 5_676 5_676 ?
O8 Np1 O7 51.06(6) . . ?
O8 Np1 O8 180.0 . 5_676 ?
N1 O1 Np1 96.23(14) . . ?
N1 O2 Np1 96.82(13) . . ?
N2 O4 Np1 96.56(12) . . ?
N2 O5 Np1 96.42(14) . . ?
N3 O7 Np1 96.62(13) . . ?
N3 O8 Np1 97.17(14) . . ?
O7 N3 Np1 57.75(11) . . ?
O9 N3 Np1 178.44(18) . . ?
O9 N3 O7 122.4(2) . . ?
O9 N3 O8 122.5(2) . . ?
O8 N3 Np1 57.38(12) . . ?
O8 N3 O7 115.1(2) . . ?
O1 N1 Np1 58.13(12) . . ?
O2 N1 Np1 57.68(11) . . ?
O2 N1 O1 115.3(2) . . ?
O3 N1 Np1 172.7(2) . . ?
O3 N1 O1 122.7(2) . . ?
O3 N1 O2 122.0(2) . . ?
O4 N2 Np1 57.94(10) . . ?
O4 N2 O5 115.47(18) . . ?
O5 N2 Np1 58.04(11) . . ?
O6 N2 Np1 173.30(17) . . ?
O6 N2 O4 122.1(2) . . ?
O6 N2 O5 122.5(2) . . ?
C4 N4 C5 124.1(2) . . ?
C1 N4 C4 114.3(2) . . ?
C1 N4 C5 121.5(3) . . ?
C14 N5 C8 120.0(6) . . ?
C11 N5 C14 110.5(6) . . ?
C11 N5 C8 115.6(7) . . ?
N4 C4 C3 103.8(3) . . ?
C2 C3 C4 106.2(3) . . ?
C1 C2 C3 104.7(3) . . ?
O10 C1 N4 122.8(3) . . ?
O10 C1 C2 126.4(3) . . ?
N4 C1 C2 110.8(3) . . ?
N4 C5 C10 111.1(2) . . ?
N4 C5 C6 113.0(3) . . ?
N4 C5 C6A 107.9(3) . . ?
C10 C5 C6 120.3(4) . . ?
C10 C5 C6A 102.3(4) . . ?
C5 C10 C9 109.7(2) . . ?
C8 C9 C10 110.4(3) . . ?
N5 C14 C13 100.2(4) . . ?
N5A C14 C13 105.1(4) . . ?
C12 C13 C14 103.7(4) . . ?
C11 C12 C13 103.3(3) . . ?
O11 C11 N5 122.8(4) . . ?
O11 C11 C12 127.5(3) . . ?
O11 C11 N5A 119.8(5) . . ?
N5 C11 C12 108.8(5) . . ?
N5A C11 C12 111.5(5) . . ?
C6 C7 C8 103.8(4) . . ?
C7 C6 C5 110.0(4) . . ?
N5 C8 C7 97.4(6) . . ?
C9 C8 N5 118.3(4) . . ?
C9 C8 C7 105.9(3) . . ?
N5A C8 C9 102.6(4) . . ?
C7A C8 C9 116.0(4) . . ?
C7A C8 N5A 129.0(7) . . ?
C11 N5A C14 109.3(7) . . ?
C11 N5A C8 123.9(7) . . ?
C8 N5A C14 120.6(6) . . ?
C8 C7A C6A 117.6(5) . . ?
C5 C6A C7A 108.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_kt_l2np_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1933984'
loop_
_audit_author_name
_audit_author_address
'Juliane Maerz'
;Helmholtz Zentrum Dresden Rossendorf
Germany
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2018-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H46 N10 Np O22'
_chemical_formula_sum            'C28 H46 N10 Np O22'
_chemical_formula_weight         1113.76
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8264(10)
_cell_length_b                   10.7164(11)
_cell_length_c                   19.517(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.175(4)
_cell_angle_gamma                90
_cell_volume                     2001.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3237
_cell_measurement_theta_min      2.1573
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.6836
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'generic φ and ο scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3596
_reflns_number_total             4249
_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       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.340
_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)+(0.0387P)²+0.1923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B), C4(H4A,H4B), C14(H14A,H14B), C6(H6A,
 H6B), C12(H12A,H12B), C13(H13A,H13B), C2(H2A,H2B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_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 1.500000 1.000000 0.500000 0.00972(7) Uani 1 2 d S T P . .
O7 O 1.3046(2) 1.11046(17) 0.41681(10) 0.0175(4) Uani 1 1 d . . . . .
O9 O 1.1479(2) 1.22774(19) 0.44900(11) 0.0246(5) Uani 1 1 d . . . . .
O4 O 1.42122(19) 0.87544(18) 0.38875(10) 0.0170(4) Uani 1 1 d . . . . .
O6 O 1.5119(2) 0.8983(2) 0.29716(10) 0.0251(5) Uani 1 1 d . . . . .
O1 O 1.5588(2) 1.22231(17) 0.47883(10) 0.0178(4) Uani 1 1 d . . . . .
N3 N 1.2529(2) 1.1648(2) 0.46359(12) 0.0152(5) Uani 1 1 d . . . . .
N1 N 1.6919(3) 1.2084(2) 0.49348(12) 0.0168(5) Uani 1 1 d . . . . .
O5 O 1.5516(2) 1.0349(2) 0.38268(11) 0.0164(4) Uani 1 1 d . . . . .
O3 O 1.7715(2) 1.2938(2) 0.49168(11) 0.0277(5) Uani 1 1 d . . . . .
N2 N 1.4956(2) 0.9352(2) 0.35362(12) 0.0161(5) Uani 1 1 d . . . . .
O10 O 1.68170(19) 1.29844(17) 0.31019(10) 0.0169(4) Uani 1 1 d . . . . .
O11 O 1.6426(2) 1.68384(18) 0.23225(10) 0.0190(4) Uani 1 1 d . . . . .
H11 H 1.731(5) 1.745(4) 0.210(3) 0.096(17) Uiso 1 1 d . . . . .
N4 N 1.6446(3) 1.4797(2) 0.36190(14) 0.0146(5) Uani 1 1 d . . . . .
N5 N 1.4943(3) 1.5208(2) 0.21984(14) 0.0117(5) Uani 1 1 d . . . . .
C11 C 1.5892(3) 1.5873(2) 0.19887(14) 0.0122(5) Uani 1 1 d . . . . .
C9 C 1.2746(3) 1.5487(3) 0.25846(15) 0.0162(6) Uani 1 1 d . . . . .
H9A H 1.245206 1.463370 0.241984 0.019 Uiso 1 1 calc R . . . .
H9B H 1.239342 1.607274 0.219222 0.019 Uiso 1 1 calc R . . . .
C1 C 1.7279(3) 1.3965(2) 0.34430(14) 0.0133(6) Uani 1 1 d . . . . .
C10 C 1.4336(3) 1.5550(3) 0.27904(13) 0.0105(5) Uani 1 1 d . . . . .
H10 H 1.461188 1.642987 0.292656 0.013 Uiso 1 1 calc R . . . .
C8 C 1.2114(3) 1.5820(3) 0.32080(15) 0.0184(6) Uani 1 1 d . . . . .
H8A H 1.235020 1.669427 0.335206 0.022 Uiso 1 1 calc R . . . .
H8B H 1.108308 1.574929 0.306654 0.022 Uiso 1 1 calc R . . . .
C5 C 1.4916(3) 1.4704(3) 0.34282(15) 0.0123(6) Uani 1 1 d . . . . .
H5 H 1.466102 1.382224 0.328827 0.015 Uiso 1 1 calc R . . . .
C7 C 1.2671(4) 1.4954(2) 0.3822(2) 0.0230(8) Uani 1 1 d . . . . .
H7A H 1.239254 1.408502 0.368571 0.028 Uiso 1 1 calc R . . . .
H7B H 1.226246 1.518434 0.422411 0.028 Uiso 1 1 calc R . . . .
C4 C 1.7220(3) 1.5839(3) 0.40277(16) 0.0221(6) Uani 1 1 d . . . . .
H4A H 1.718461 1.578466 0.452974 0.027 Uiso 1 1 calc R . . . .
H4B H 1.683759 1.665461 0.383756 0.027 Uiso 1 1 calc R . . . .
C14 C 1.4496(3) 1.4110(3) 0.17395(14) 0.0156(6) Uani 1 1 d . . . . .
H14A H 1.355856 1.424278 0.142996 0.019 Uiso 1 1 calc R . . . .
H14B H 1.447978 1.334495 0.202156 0.019 Uiso 1 1 calc R . . . .
C6 C 1.4260(4) 1.5040(2) 0.40433(18) 0.0204(7) Uani 1 1 d . . . . .
H6A H 1.460953 1.446214 0.444035 0.024 Uiso 1 1 calc R . . . .
H6B H 1.453557 1.589792 0.420484 0.024 Uiso 1 1 calc R . . . .
C12 C 1.6208(3) 1.5366(3) 0.13310(16) 0.0183(6) Uani 1 1 d . . . . .
H12A H 1.722564 1.536088 0.135706 0.022 Uiso 1 1 calc R . . . .
H12B H 1.573023 1.585241 0.091402 0.022 Uiso 1 1 calc R . . . .
C13 C 1.5621(3) 1.4028(3) 0.13103(16) 0.0204(6) Uani 1 1 d . . . . .
H13A H 1.520947 1.376567 0.082054 0.025 Uiso 1 1 calc R . . . .
H13B H 1.636200 1.342895 0.152578 0.025 Uiso 1 1 calc R . . . .
C2 C 1.8787(3) 1.4326(3) 0.36921(16) 0.0184(6) Uani 1 1 d . . . . .
H2A H 1.928329 1.427565 0.330488 0.022 Uiso 1 1 calc R . . . .
H2B H 1.926711 1.378403 0.408396 0.022 Uiso 1 1 calc R . . . .
C3 C 1.8709(4) 1.5658(4) 0.3936(2) 0.0451(11) Uani 1 1 d . . . . .
H3A H 1.890997 1.624788 0.358104 0.054 Uiso 1 1 calc R . . . .
H3B H 1.939302 1.579897 0.438662 0.054 Uiso 1 1 calc R . . . .
O2 O 1.7344(2) 1.09750(18) 0.50967(10) 0.0157(4) Uani 1 1 d . . . . .
O8 O 1.3206(2) 1.14732(19) 0.52660(10) 0.0167(4) Uani 1 1 d . . . . .


_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 O7 2.5107(19) . ?
Np1 O7 2.5107(19) 3_876 ?
Np1 O4 2.5158(19) 3_876 ?
Np1 O4 2.5158(19) . ?
Np1 O1 2.5077(19) . ?
Np1 O1 2.5078(19) 3_876 ?
Np1 O5 2.484(2) 3_876 ?
Np1 O5 2.484(2) . ?
Np1 O2 2.4966(19) 3_876 ?
Np1 O2 2.4966(19) . ?
Np1 O8 2.5075(19) . ?
Np1 O8 2.5075(19) 3_876 ?
O7 N3 1.282(3) . ?
O9 N3 1.211(3) . ?
O4 N2 1.281(3) . ?
O6 N2 1.215(3) . ?
O1 N1 1.283(3) . ?
N3 O8 1.272(3) . ?
N1 O3 1.209(3) . ?
N1 O2 1.275(3) . ?
O5 N2 1.274(3) . ?
O10 C1 1.271(3) . ?
O11 C11 1.271(3) . ?
N4 C1 1.308(4) . ?
N4 C5 1.467(4) . ?
N4 C4 1.478(4) . ?
N5 C11 1.311(3) . ?
N5 C10 1.463(3) . ?
N5 C14 1.483(3) . ?
C11 C12 1.490(4) . ?
C9 C10 1.523(4) . ?
C9 C8 1.530(4) . ?
C1 C2 1.501(4) . ?
C10 C5 1.540(4) . ?
C8 C7 1.517(4) . ?
C5 C6 1.530(4) . ?
C7 C6 1.525(5) . ?
C4 C3 1.526(5) . ?
C14 C13 1.534(4) . ?
C12 C13 1.542(4) . ?
C2 C3 1.512(5) . ?

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
O7 Np1 O7 180.00(7) . 3_876 ?
O7 Np1 O4 110.33(6) 3_876 . ?
O7 Np1 O4 110.34(6) . 3_876 ?
O7 Np1 O4 69.66(6) . . ?
O7 Np1 O4 69.66(6) 3_876 3_876 ?
O4 Np1 O4 180.0 . 3_876 ?
O1 Np1 O7 67.45(6) . . ?
O1 Np1 O7 112.55(6) 3_876 . ?
O1 Np1 O7 112.55(6) . 3_876 ?
O1 Np1 O7 67.44(6) 3_876 3_876 ?
O1 Np1 O4 113.52(6) . . ?
O1 Np1 O4 66.49(6) . 3_876 ?
O1 Np1 O4 113.51(6) 3_876 3_876 ?
O1 Np1 O4 66.48(6) 3_876 . ?
O1 Np1 O1 180.0 . 3_876 ?
O5 Np1 O7 112.35(7) . 3_876 ?
O5 Np1 O7 112.35(7) 3_876 . ?
O5 Np1 O7 67.65(7) . . ?
O5 Np1 O7 67.65(7) 3_876 3_876 ?
O5 Np1 O4 51.07(7) . . ?
O5 Np1 O4 51.07(7) 3_876 3_876 ?
O5 Np1 O4 128.94(7) . 3_876 ?
O5 Np1 O4 128.93(7) 3_876 . ?
O5 Np1 O1 66.55(7) 3_876 3_876 ?
O5 Np1 O1 66.55(7) . . ?
O5 Np1 O1 113.45(7) 3_876 . ?
O5 Np1 O1 113.45(7) . 3_876 ?
O5 Np1 O5 180.00(14) . 3_876 ?
O5 Np1 O2 68.16(7) . . ?
O5 Np1 O2 111.84(7) 3_876 . ?
O5 Np1 O2 68.16(7) 3_876 3_876 ?
O5 Np1 O2 111.84(7) . 3_876 ?
O5 Np1 O8 113.40(7) . . ?
O5 Np1 O8 66.60(7) . 3_876 ?
O5 Np1 O8 66.60(7) 3_876 . ?
O5 Np1 O8 113.40(7) 3_876 3_876 ?
O2 Np1 O7 114.07(6) 3_876 3_876 ?
O2 Np1 O7 114.07(6) . . ?
O2 Np1 O7 65.93(6) 3_876 . ?
O2 Np1 O7 65.93(6) . 3_876 ?
O2 Np1 O4 112.61(6) . . ?
O2 Np1 O4 67.39(6) . 3_876 ?
O2 Np1 O4 67.39(6) 3_876 . ?
O2 Np1 O4 112.60(6) 3_876 3_876 ?
O2 Np1 O1 51.08(6) . . ?
O2 Np1 O1 128.92(6) . 3_876 ?
O2 Np1 O1 128.92(6) 3_876 . ?
O2 Np1 O1 51.08(6) 3_876 3_876 ?
O2 Np1 O2 180.0 . 3_876 ?
O2 Np1 O8 113.63(6) . . ?
O2 Np1 O8 113.63(6) 3_876 3_876 ?
O2 Np1 O8 66.37(6) 3_876 . ?
O2 Np1 O8 66.37(6) . 3_876 ?
O8 Np1 O7 129.29(6) . 3_876 ?
O8 Np1 O7 129.29(6) 3_876 . ?
O8 Np1 O7 50.71(6) 3_876 3_876 ?
O8 Np1 O7 50.72(6) . . ?
O8 Np1 O4 114.84(6) 3_876 3_876 ?
O8 Np1 O4 65.16(6) 3_876 . ?
O8 Np1 O4 114.84(6) . . ?
O8 Np1 O4 65.16(6) . 3_876 ?
O8 Np1 O1 68.60(6) . . ?
O8 Np1 O1 111.40(6) 3_876 . ?
O8 Np1 O1 111.40(6) . 3_876 ?
O8 Np1 O1 68.60(6) 3_876 3_876 ?
O8 Np1 O8 180.00(6) 3_876 . ?
N3 O7 Np1 97.03(15) . . ?
N2 O4 Np1 95.50(15) . . ?
N1 O1 Np1 96.57(15) . . ?
O7 N3 Np1 57.48(12) . . ?
O9 N3 Np1 177.07(19) . . ?
O9 N3 O7 122.7(2) . . ?
O9 N3 O8 122.6(2) . . ?
O8 N3 Np1 57.28(12) . . ?
O8 N3 O7 114.7(2) . . ?
O1 N1 Np1 57.79(12) . . ?
O3 N1 Np1 179.2(2) . . ?
O3 N1 O1 122.6(2) . . ?
O3 N1 O2 122.4(2) . . ?
O2 N1 Np1 57.25(13) . . ?
O2 N1 O1 115.0(2) . . ?
N2 O5 Np1 97.21(15) . . ?
O4 N2 Np1 58.70(12) . . ?
O6 N2 Np1 170.17(18) . . ?
O6 N2 O4 122.1(2) . . ?
O6 N2 O5 122.9(2) . . ?
O5 N2 Np1 57.23(13) . . ?
O5 N2 O4 115.0(2) . . ?
C1 N4 C5 123.6(2) . . ?
C1 N4 C4 112.4(3) . . ?
C5 N4 C4 124.0(2) . . ?
C11 N5 C10 123.9(2) . . ?
C11 N5 C14 112.1(2) . . ?
C10 N5 C14 123.9(2) . . ?
O11 C11 N5 121.5(2) . . ?
O11 C11 C12 126.6(2) . . ?
N5 C11 C12 111.9(2) . . ?
C10 C9 C8 111.0(2) . . ?
O10 C1 N4 122.1(3) . . ?
O10 C1 C2 126.2(2) . . ?
N4 C1 C2 111.7(2) . . ?
N5 C10 C9 111.0(2) . . ?
N5 C10 C5 110.4(2) . . ?
C9 C10 C5 110.8(2) . . ?
C7 C8 C9 110.3(2) . . ?
N4 C5 C10 109.5(2) . . ?
N4 C5 C6 112.1(3) . . ?
C6 C5 C10 110.6(2) . . ?
C8 C7 C6 110.4(3) . . ?
N4 C4 C3 103.3(2) . . ?
N5 C14 C13 103.0(2) . . ?
C7 C6 C5 110.6(3) . . ?
C11 C12 C13 102.2(2) . . ?
C14 C13 C12 104.1(2) . . ?
C1 C2 C3 103.2(2) . . ?
C2 C3 C4 106.0(3) . . ?
N1 O2 Np1 97.31(15) . . ?
N3 O8 Np1 97.47(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
