# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1968862'
loop_
_audit_author_name
_audit_author_address
'Christelle Tamain'
;CEA Marcoule
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N7 O15 Th'
_chemical_formula_weight         919.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.8122(6)
_cell_length_b                   20.4453(11)
_cell_length_c                   15.9721(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.283(2)
_cell_angle_gamma                90
_cell_volume                     3105.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.142
_cell_measurement_theta_max      33.193

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.889
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-target I?S Mircofocus source'
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       '1.1 w/ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            292157
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         33.193
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11867
_reflns_number_gt                9878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+5.8268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11867
_refine_ls_number_parameters     475
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.53217(2) 0.32150(2) 0.31714(2) 0.01096(3) Uani 1 1 d . . . . .
O1 O 0.3112(2) 0.27855(10) 0.33528(13) 0.0154(3) Uani 1 1 d . . . . .
O11 O 0.6529(3) 0.32196(11) 0.61192(13) 0.0233(5) Uani 1 1 d . . . . .
O8 O 0.8469(2) 0.16208(11) 0.30371(15) 0.0213(4) Uani 1 1 d . . . . .
O12 O 0.1975(2) 0.48073(11) 0.26521(14) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.7316(2) 0.25550(10) 0.31002(13) 0.0166(4) Uani 1 1 d . . . . .
O7 O 0.1643(2) 0.20041(11) 0.35745(13) 0.0182(4) Uani 1 1 d . . . . .
O5 O 0.6283(2) 0.30146(10) 0.47081(12) 0.0159(4) Uani 1 1 d . . . . .
O3 O 0.4244(2) 0.28626(10) 0.16958(12) 0.0158(3) Uani 1 1 d . . . . .
O9 O 0.3915(2) 0.28975(11) 0.02514(13) 0.0208(4) Uani 1 1 d . . . . .
O4 O 0.7148(2) 0.40248(10) 0.35556(12) 0.0163(4) Uani 1 1 d . . . . .
O13 O 0.0058(3) 0.08247(11) 0.22669(16) 0.0219(4) Uani 1 1 d D . . . .
O6 O 0.3683(2) 0.41032(10) 0.25804(12) 0.0167(4) Uani 1 1 d . . . . .
N1 N 0.5047(2) 0.19533(11) 0.32358(14) 0.0128(4) Uani 1 1 d . . . . .
O10 O 0.8908(2) 0.46449(12) 0.33370(14) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.6279(2) 0.37192(11) 0.19381(14) 0.0128(4) Uani 1 1 d . . . . .
O15 O 1.0944(3) 0.10119(13) 0.45660(15) 0.0247(4) Uani 1 1 d D . . . .
N4 N 0.0800(3) 0.13583(13) 0.09091(17) 0.0214(5) Uani 1 1 d . . . . .
H4A H 0.055809 0.115540 0.133631 0.026 Uiso 1 1 calc R U . . .
N6 N 0.8752(3) 0.24148(13) 0.62513(16) 0.0202(5) Uani 1 1 d . . . . .
H6A H 0.806531 0.268338 0.628270 0.024 Uiso 1 1 calc R U . . .
N5 N 0.1871(3) 0.19964(13) 0.02089(17) 0.0211(5) Uani 1 1 d . . . . .
H5A H 0.245906 0.228923 0.009731 0.025 Uiso 1 1 calc R U . . .
O14 O 0.1028(4) 0.50154(13) 0.09103(17) 0.0374(7) Uani 1 1 d D . . . .
N3 N 0.4421(2) 0.39484(11) 0.42517(14) 0.0129(4) Uani 1 1 d . . . . .
C1 C 0.2751(3) 0.21871(13) 0.34233(16) 0.0146(4) Uani 1 1 d . . . . .
C26 C 0.9772(3) 0.21859(15) 0.69432(19) 0.0205(5) Uani 1 1 d . . . . .
H26A H 0.986395 0.228815 0.753480 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3407(3) 0.43893(13) 0.39586(17) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.6098(3) 0.15667(13) 0.31371(16) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.7417(3) 0.19294(13) 0.30795(17) 0.0145(4) Uani 1 1 d . . . . .
C7 C 0.3828(3) 0.16883(13) 0.33003(16) 0.0141(4) Uani 1 1 d . . . . .
C22 C 0.1815(3) 0.17972(14) 0.0990(2) 0.0201(5) Uani 1 1 d . . . . .
H22A H 0.240691 0.194509 0.152024 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4515(3) 0.30676(14) 0.09941(17) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.5985(3) 0.33192(14) 0.53420(18) 0.0170(5) Uani 1 1 d . . . . .
C11 C 0.4883(3) 0.38459(13) 0.50990(17) 0.0158(5) Uani 1 1 d . . . . .
C6 C 0.2971(3) 0.44452(13) 0.29879(17) 0.0150(4) Uani 1 1 d . . . . .
C4 C 0.7889(3) 0.42855(13) 0.30808(18) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.7366(3) 0.41325(13) 0.21231(17) 0.0145(4) Uani 1 1 d . . . . .
C25 C 0.8973(3) 0.21643(15) 0.55287(19) 0.0203(5) Uani 1 1 d . . . . .
H25A H 0.842128 0.224739 0.496066 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4360(3) 0.41921(15) 0.56989(18) 0.0200(5) Uani 1 1 d . . . . .
H17A H 0.471473 0.411750 0.630038 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0863(4) 0.16727(18) -0.0397(2) 0.0274(7) Uani 1 1 d . . . . .
H24A H 0.067752 0.172063 -0.100597 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5704(3) 0.35549(13) 0.11165(17) 0.0154(4) Uani 1 1 d . . . . .
C16 C 0.7929(3) 0.44039(14) 0.14844(18) 0.0180(5) Uani 1 1 d . . . . .
H16A H 0.871400 0.469079 0.163004 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5970(3) 0.08903(14) 0.31006(18) 0.0168(5) Uani 1 1 d . . . . .
H14A H 0.673099 0.062299 0.303840 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6185(3) 0.38152(15) 0.04402(18) 0.0203(5) Uani 1 1 d . . . . .
H15A H 0.574791 0.370154 -0.014068 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2812(3) 0.47489(14) 0.45135(19) 0.0208(5) Uani 1 1 d . . . . .
H18A H 0.208438 0.505574 0.429441 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4701(3) 0.06138(13) 0.31573(19) 0.0180(5) Uani 1 1 d . . . . .
H19A H 0.458049 0.015261 0.312667 0.022 Uiso 1 1 calc R U . . .
C21 C 0.3307(3) 0.46499(16) 0.54012(19) 0.0233(6) Uani 1 1 d . . . . .
H21A H 0.292726 0.489299 0.579743 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3608(3) 0.10160(14) 0.32590(18) 0.0176(5) Uani 1 1 d . . . . .
H13A H 0.273414 0.083569 0.329930 0.021 Uiso 1 1 calc R U . . .
C23 C 0.0185(4) 0.12724(18) 0.0039(2) 0.0279(7) Uani 1 1 d . . . . .
H23A H -0.057126 0.098633 -0.020554 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7318(3) 0.42454(15) 0.06268(19) 0.0219(5) Uani 1 1 d . . . . .
H20A H 0.766854 0.442861 0.017493 0.026 Uiso 1 1 calc R U . . .
N7 N 1.0093(3) 0.17783(12) 0.57339(17) 0.0192(4) Uani 1 1 d . . . . .
H7A H 1.044335 0.155382 0.536556 0.023 Uiso 1 1 calc R U . . .
C27 C 1.0621(3) 0.17862(14) 0.6619(2) 0.0201(5) Uani 1 1 d . . . . .
H27A H 1.142238 0.155642 0.693920 0.024 Uiso 1 1 calc R U . . .
H1 H -0.047(4) 0.105(2) 0.243(3) 0.050(15) Uiso 1 1 d D . . . .
H2 H -0.024(5) 0.0459(12) 0.218(3) 0.042(14) Uiso 1 1 d D . . . .
H5 H 1.116(5) 0.1294(18) 0.428(3) 0.037(13) Uiso 1 1 d D . . . .
H6 H 1.030(4) 0.078(2) 0.430(3) 0.057(17) Uiso 1 1 d D . . . .
H3 H 0.131(5) 0.491(3) 0.1411(16) 0.054(16) Uiso 1 1 d D . . . .
H4 H 0.118(8) 0.475(3) 0.056(4) 0.09(2) Uiso 1 1 d 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
Th1 O2 2.403(2) . ?
Th1 O4 2.406(2) . ?
Th1 O1 2.422(2) . ?
Th1 O5 2.4371(19) . ?
Th1 O3 2.4418(19) . ?
Th1 O6 2.4545(19) . ?
Th1 N2 2.596(2) . ?
Th1 N1 2.598(2) . ?
Th1 N3 2.600(2) . ?
O1 C1 1.286(3) . ?
O11 C5 1.241(3) . ?
O8 C2 1.226(3) . ?
O12 C6 1.238(3) . ?
O2 C2 1.284(3) . ?
O7 C1 1.229(3) . ?
O5 C5 1.282(3) . ?
O3 C3 1.284(3) . ?
O9 C3 1.237(3) . ?
O4 C4 1.288(3) . ?
O13 H1 0.795(19) . ?
O13 H2 0.802(19) . ?
O6 C6 1.275(3) . ?
N1 C8 1.339(3) . ?
N1 C7 1.340(4) . ?
O10 C4 1.227(3) . ?
N2 C10 1.335(3) . ?
N2 C9 1.337(3) . ?
O15 H5 0.801(19) . ?
O15 H6 0.817(19) . ?
N4 C22 1.323(4) . ?
N4 C23 1.383(4) . ?
N4 H4A 0.8800 . ?
N6 C25 1.329(4) . ?
N6 C26 1.377(4) . ?
N6 H6A 0.8800 . ?
N5 C22 1.326(4) . ?
N5 C24 1.371(4) . ?
N5 H5A 0.8800 . ?
O14 H3 0.810(19) . ?
O14 H4 0.81(2) . ?
N3 C11 1.333(3) . ?
N3 C12 1.338(3) . ?
C1 C7 1.516(4) . ?
C26 C27 1.357(4) . ?
C26 H26A 0.9500 . ?
C12 C18 1.386(4) . ?
C12 C6 1.507(4) . ?
C8 C14 1.389(4) . ?
C8 C2 1.514(4) . ?
C7 C13 1.390(4) . ?
C22 H22A 0.9500 . ?
C3 C9 1.509(4) . ?
C5 C11 1.508(4) . ?
C11 C17 1.387(4) . ?
C4 C10 1.521(4) . ?
C10 C16 1.390(4) . ?
C25 N7 1.327(4) . ?
C25 H25A 0.9500 . ?
C17 C21 1.388(4) . ?
C17 H17A 0.9500 . ?
C24 C23 1.351(5) . ?
C24 H24A 0.9500 . ?
C9 C15 1.387(4) . ?
C16 C20 1.391(4) . ?
C16 H16A 0.9500 . ?
C14 C19 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C20 1.391(4) . ?
C15 H15A 0.9500 . ?
C18 C21 1.396(4) . ?
C18 H18A 0.9500 . ?
C19 C13 1.393(4) . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9500 . ?
C13 H13A 0.9500 . ?
C23 H23A 0.9500 . ?
C20 H20A 0.9500 . ?
N7 C27 1.380(4) . ?
N7 H7A 0.8800 . ?
C27 H27A 0.9500 . ?

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 O4 80.46(7) . . ?
O2 Th1 O1 124.45(7) . . ?
O4 Th1 O1 148.39(7) . . ?
O2 Th1 O5 80.55(7) . . ?
O4 Th1 O5 77.28(7) . . ?
O1 Th1 O5 87.37(7) . . ?
O2 Th1 O3 87.28(7) . . ?
O4 Th1 O3 124.56(7) . . ?
O1 Th1 O3 79.70(7) . . ?
O5 Th1 O3 152.92(7) . . ?
O2 Th1 O6 149.44(7) . . ?
O4 Th1 O6 87.99(7) . . ?
O1 Th1 O6 78.08(7) . . ?
O5 Th1 O6 124.45(7) . . ?
O3 Th1 O6 76.14(7) . . ?
O2 Th1 N2 74.67(7) . . ?
O4 Th1 N2 62.22(7) . . ?
O1 Th1 N2 137.48(7) . . ?
O5 Th1 N2 135.10(7) . . ?
O3 Th1 N2 62.38(7) . . ?
O6 Th1 N2 74.91(7) . . ?
O2 Th1 N1 62.49(7) . . ?
O4 Th1 N1 138.70(7) . . ?
O1 Th1 N1 62.01(7) . . ?
O5 Th1 N1 79.13(7) . . ?
O3 Th1 N1 73.79(7) . . ?
O6 Th1 N1 133.25(7) . . ?
N2 Th1 N1 119.00(7) . . ?
O2 Th1 N3 140.31(7) . . ?
O4 Th1 N3 77.74(7) . . ?
O1 Th1 N3 70.65(7) . . ?
O5 Th1 N3 62.55(7) . . ?
O3 Th1 N3 132.34(7) . . ?
O6 Th1 N3 62.02(7) . . ?
N2 Th1 N3 121.37(7) . . ?
N1 Th1 N3 119.38(7) . . ?
C1 O1 Th1 128.96(17) . . ?
C2 O2 Th1 129.00(17) . . ?
C5 O5 Th1 127.35(18) . . ?
C3 O3 Th1 127.75(18) . . ?
C4 O4 Th1 128.88(17) . . ?
H1 O13 H2 111(5) . . ?
C6 O6 Th1 126.79(17) . . ?
C8 N1 C7 119.9(2) . . ?
C8 N1 Th1 119.39(18) . . ?
C7 N1 Th1 120.53(17) . . ?
C10 N2 C9 119.8(2) . . ?
C10 N2 Th1 120.14(17) . . ?
C9 N2 Th1 120.03(18) . . ?
H5 O15 H6 114(5) . . ?
C22 N4 C23 108.4(3) . . ?
C22 N4 H4A 125.8 . . ?
C23 N4 H4A 125.8 . . ?
C25 N6 C26 108.9(3) . . ?
C25 N6 H6A 125.5 . . ?
C26 N6 H6A 125.5 . . ?
C22 N5 C24 109.0(3) . . ?
C22 N5 H5A 125.5 . . ?
C24 N5 H5A 125.5 . . ?
H3 O14 H4 115(6) . . ?
C11 N3 C12 119.9(2) . . ?
C11 N3 Th1 119.78(17) . . ?
C12 N3 Th1 120.09(17) . . ?
O7 C1 O1 125.6(3) . . ?
O7 C1 C7 120.0(3) . . ?
O1 C1 C7 114.4(2) . . ?
C27 C26 N6 106.9(3) . . ?
C27 C26 H26A 126.5 . . ?
N6 C26 H26A 126.5 . . ?
N3 C12 C18 121.8(2) . . ?
N3 C12 C6 114.1(2) . . ?
C18 C12 C6 124.1(2) . . ?
N1 C8 C14 121.9(3) . . ?
N1 C8 C2 114.4(2) . . ?
C14 C8 C2 123.7(2) . . ?
O8 C2 O2 125.8(3) . . ?
O8 C2 C8 119.7(3) . . ?
O2 C2 C8 114.5(2) . . ?
N1 C7 C13 121.8(3) . . ?
N1 C7 C1 113.7(2) . . ?
C13 C7 C1 124.5(2) . . ?
N4 C22 N5 108.7(3) . . ?
N4 C22 H22A 125.7 . . ?
N5 C22 H22A 125.7 . . ?
O9 C3 O3 126.4(3) . . ?
O9 C3 C9 118.7(2) . . ?
O3 C3 C9 115.0(2) . . ?
O11 C5 O5 125.8(3) . . ?
O11 C5 C11 118.6(3) . . ?
O5 C5 C11 115.6(2) . . ?
N3 C11 C17 122.0(3) . . ?
N3 C11 C5 114.6(2) . . ?
C17 C11 C5 123.4(2) . . ?
O12 C6 O6 125.5(3) . . ?
O12 C6 C12 119.0(2) . . ?
O6 C6 C12 115.6(2) . . ?
O10 C4 O4 125.7(3) . . ?
O10 C4 C10 120.2(3) . . ?
O4 C4 C10 114.0(2) . . ?
N2 C10 C16 122.0(2) . . ?
N2 C10 C4 113.9(2) . . ?
C16 C10 C4 124.0(2) . . ?
N7 C25 N6 108.5(3) . . ?
N7 C25 H25A 125.7 . . ?
N6 C25 H25A 125.7 . . ?
C11 C17 C21 118.6(3) . . ?
C11 C17 H17A 120.7 . . ?
C21 C17 H17A 120.7 . . ?
C23 C24 N5 106.9(3) . . ?
C23 C24 H24A 126.6 . . ?
N5 C24 H24A 126.6 . . ?
N2 C9 C15 121.7(3) . . ?
N2 C9 C3 114.8(2) . . ?
C15 C9 C3 123.6(2) . . ?
C10 C16 C20 118.4(3) . . ?
C10 C16 H16A 120.8 . . ?
C20 C16 H16A 120.8 . . ?
C8 C14 C19 118.4(2) . . ?
C8 C14 H14A 120.8 . . ?
C19 C14 H14A 120.8 . . ?
C9 C15 C20 118.9(3) . . ?
C9 C15 H15A 120.5 . . ?
C20 C15 H15A 120.5 . . ?
C12 C18 C21 118.5(3) . . ?
C12 C18 H18A 120.8 . . ?
C21 C18 H18A 120.8 . . ?
C14 C19 C13 119.7(3) . . ?
C14 C19 H19A 120.2 . . ?
C13 C19 H19A 120.2 . . ?
C17 C21 C18 119.3(3) . . ?
C17 C21 H21A 120.4 . . ?
C18 C21 H21A 120.4 . . ?
C7 C13 C19 118.3(3) . . ?
C7 C13 H13A 120.8 . . ?
C19 C13 H13A 120.8 . . ?
C24 C23 N4 107.0(3) . . ?
C24 C23 H23A 126.5 . . ?
N4 C23 H23A 126.5 . . ?
C15 C20 C16 119.1(3) . . ?
C15 C20 H20A 120.5 . . ?
C16 C20 H20A 120.5 . . ?
C25 N7 C27 108.9(3) . . ?
C25 N7 H7A 125.5 . . ?
C27 N7 H7A 125.5 . . ?
C26 C27 N7 106.7(3) . . ?
C26 C27 H27A 126.6 . . ?
N7 C27 H27A 126.6 . . ?

_refine_diff_density_max         2.854
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1968866'
loop_
_audit_author_name
_audit_author_address
'Christelle Tamain'
;CEA Marcoule
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 Ce N7 O15'
_chemical_formula_weight         827.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.8110(15)
_cell_length_b                   20.340(3)
_cell_length_c                   15.876(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.164(5)
_cell_angle_gamma                90
_cell_volume                     3071.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8575
_cell_measurement_theta_min      2.439
_cell_measurement_theta_max      30.574

_exptl_crystal_description       'prism fragment'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3713
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-target I?S Mircofocus source'
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       '1.1 w/ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108872
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9410
_reflns_number_gt                8575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+5.1606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9410
_refine_ls_number_parameters     475
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.46913(2) 0.67812(2) 0.68321(2) 0.01087(4) Uani 1 1 d . . . . .
O4 O 0.37375(15) 0.70266(7) 0.53425(9) 0.0160(3) Uani 1 1 d . . . . .
O5 O 0.27218(15) 0.73852(7) 0.69281(10) 0.0160(3) Uani 1 1 d . . . . .
O6 O 0.68401(15) 0.71829(7) 0.66377(9) 0.0159(3) Uani 1 1 d . . . . .
O8 O 0.61382(17) 0.71199(8) 0.97122(10) 0.0219(3) Uani 1 1 d . . . . .
O1 O 0.29629(15) 0.59821(7) 0.64237(9) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.57665(15) 0.71536(7) 0.82569(9) 0.0158(3) Uani 1 1 d . . . . .
O3 O 0.62735(16) 0.59114(7) 0.74309(9) 0.0162(3) Uani 1 1 d . . . . .
O11 O 0.14990(16) 0.83051(8) 0.69722(12) 0.0212(3) Uani 1 1 d . . . . .
O12 O 0.83329(15) 0.79645(8) 0.64341(10) 0.0192(3) Uani 1 1 d . . . . .
O9 O 0.79802(16) 0.52003(8) 0.73568(10) 0.0209(3) Uani 1 1 d . . . . .
O10 O 0.34311(19) 0.68234(8) 0.39135(10) 0.0237(3) Uani 1 1 d . . . . .
O7 O 0.12088(18) 0.53409(8) 0.66234(11) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.55417(17) 0.60729(8) 0.57650(10) 0.0134(3) Uani 1 1 d . . . . .
O13 O 0.99929(18) 0.91867(8) 0.76949(12) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.37728(17) 0.62874(8) 0.80364(10) 0.0132(3) Uani 1 1 d . . . . .
O14 O -0.1016(2) 0.89960(10) 0.54715(11) 0.0265(3) Uani 1 1 d . . . . .
N3 N 0.49247(17) 0.80112(8) 0.67661(10) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.6545(2) 0.56241(9) 0.60473(12) 0.0147(3) Uani 1 1 d . . . . .
O15 O 0.9000(3) 0.49782(10) 0.90939(14) 0.0467(6) Uani 1 1 d D . . . .
C4 C 0.4333(2) 0.64615(10) 0.88592(12) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.2700(2) 0.58671(9) 0.78494(12) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.2125(2) 0.55962(10) 0.84897(14) 0.0183(4) Uani 1 1 d . . . . .
H5A H 0.134945 0.530293 0.834278 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3991(2) 0.67206(10) 0.46928(14) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.2572(2) 0.80142(10) 0.69334(12) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.6988(2) 0.55635(9) 0.70192(13) 0.0146(3) Uani 1 1 d . . . . .
C6 C 0.3840(2) 0.62043(11) 0.95383(13) 0.0203(4) Uani 1 1 d . . . . .
H6A H 0.426222 0.632559 1.012170 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5079(2) 0.61835(10) 0.49185(12) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.2206(2) 0.57087(10) 0.68913(13) 0.0165(3) Uani 1 1 d . . . . .
C16 C 0.7213(2) 0.77849(10) 0.65719(12) 0.0146(3) Uani 1 1 d . . . . .
C13 C 0.5585(2) 0.58363(11) 0.43051(13) 0.0203(4) Uani 1 1 d . . . . .
H13A H 0.522470 0.591597 0.370194 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5514(2) 0.69513(10) 0.89673(12) 0.0149(3) Uani 1 1 d . . . . .
C12 C 0.7127(2) 0.52640(10) 0.54812(14) 0.0208(4) Uani 1 1 d . . . . .
H12A H 0.784888 0.495182 0.569461 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0976(2) 0.78633(11) 0.44928(14) 0.0211(4) Uani 1 1 d . . . . .
H22A H 0.152817 0.777973 0.506338 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6629(2) 0.53703(11) 0.45931(14) 0.0225(4) Uani 1 1 d . . . . .
H14A H 0.699840 0.512698 0.418878 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2716(2) 0.57659(11) 0.93516(14) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.235755 0.558508 0.980557 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3866(2) 0.83942(10) 0.68662(12) 0.0136(3) Uani 1 1 d . . . . .
C19 C 0.3972(2) 0.90727(10) 0.68980(13) 0.0166(3) Uani 1 1 d . . . . .
H19A H 0.320395 0.933733 0.695888 0.020 Uiso 1 1 calc R U . . .
C18 C 0.6136(2) 0.82838(9) 0.66960(13) 0.0134(3) Uani 1 1 d . . . . .
C21 C 0.5240(2) 0.93573(10) 0.68379(14) 0.0188(4) Uani 1 1 d . . . . .
H21A H 0.534885 0.982150 0.686495 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6344(2) 0.89600(10) 0.67386(13) 0.0175(4) Uani 1 1 d . . . . .
H20A H 0.721521 0.914567 0.670084 0.021 Uiso 1 1 calc R U . . .
N4 N 0.12027(19) 0.76154(9) 0.37674(12) 0.0202(3) Uani 1 1 d . . . . .
H4A H 0.189503 0.734885 0.373606 0.024 Uiso 1 1 calc R U . . .
N5 N -0.0149(2) 0.82472(9) 0.42901(13) 0.0200(4) Uani 1 1 d . . . . .
H5B H -0.050305 0.847005 0.466148 0.024 Uiso 1 1 calc R U . . .
N6 N 0.9228(2) 0.86771(10) 0.90734(12) 0.0215(3) Uani 1 1 d . . . . .
H6B H 0.945712 0.888356 0.864072 0.026 Uiso 1 1 calc R U . . .
N7 N 0.8181(2) 0.80268(10) 0.97840(13) 0.0230(4) Uani 1 1 d . . . . .
H7B H 0.760231 0.772928 0.990008 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0672(2) 0.82395(10) 0.33996(15) 0.0202(4) Uani 1 1 d . . . . .
H24A H -0.147576 0.846850 0.307806 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8226(2) 0.82278(10) 0.89986(15) 0.0206(4) Uani 1 1 d . . . . .
H25A H 0.763647 0.807513 0.846778 0.025 Uiso 1 1 calc R U . . .
C23 C 0.0185(2) 0.78409(11) 0.30718(14) 0.0204(4) Uani 1 1 d . . . . .
H23A H 0.009663 0.773817 0.247711 0.024 Uiso 1 1 calc R U . . .
C27 C 0.9183(3) 0.83573(14) 1.03863(16) 0.0292(5) Uani 1 1 d . . . . .
H27A H 0.937539 0.830929 1.099931 0.035 Uiso 1 1 calc R U . . .
C26 C 0.9850(3) 0.87663(13) 0.99437(16) 0.0289(5) Uani 1 1 d . . . . .
H26A H 1.060008 0.905777 1.018605 0.035 Uiso 1 1 calc R U . . .
H3 H -0.120(4) 0.8719(17) 0.575(2) 0.029(8) Uiso 1 1 d . . . . .
H4 H -0.033(5) 0.925(2) 0.575(3) 0.065(14) Uiso 1 1 d . . . . .
H1 H 1.051(4) 0.896(2) 0.750(3) 0.049(11) Uiso 1 1 d . . . . .
H2 H 1.035(4) 0.954(2) 0.778(3) 0.042(10) Uiso 1 1 d . . . . .
H6 H 0.874(5) 0.512(2) 0.8615(17) 0.071(15) Uiso 1 1 d D . . . .
H5 H 0.892(5) 0.524(2) 0.946(2) 0.075(16) Uiso 1 1 d 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
Ce1 O1 2.3236(15) . ?
Ce1 O5 2.3261(14) . ?
Ce1 O6 2.3507(15) . ?
Ce1 O4 2.3737(14) . ?
Ce1 O2 2.3739(14) . ?
Ce1 O3 2.3919(14) . ?
Ce1 N1 2.5138(17) . ?
Ce1 N2 2.5166(16) . ?
Ce1 N3 2.5170(17) . ?
O4 C9 1.280(2) . ?
O5 C15 1.288(2) . ?
O6 C16 1.290(2) . ?
O8 C2 1.240(2) . ?
O1 C1 1.297(2) . ?
O2 C2 1.280(2) . ?
O3 C8 1.282(2) . ?
O11 C15 1.222(2) . ?
O12 C16 1.227(2) . ?
O9 C8 1.235(2) . ?
O10 C9 1.243(3) . ?
O7 C1 1.222(3) . ?
N2 C11 1.328(2) . ?
N2 C10 1.337(2) . ?
O13 H1 0.79(4) . ?
O13 H2 0.80(4) . ?
N1 C3 1.332(2) . ?
N1 C4 1.335(2) . ?
O14 H3 0.77(4) . ?
O14 H4 0.88(5) . ?
N3 C17 1.338(2) . ?
N3 C18 1.340(3) . ?
C10 C12 1.386(3) . ?
C10 C8 1.502(3) . ?
O15 H6 0.798(19) . ?
O15 H5 0.815(19) . ?
C4 C6 1.388(3) . ?
C4 C2 1.506(3) . ?
C3 C5 1.391(3) . ?
C3 C1 1.514(3) . ?
C5 C7 1.393(3) . ?
C5 H5A 0.9500 . ?
C9 C11 1.508(3) . ?
C15 C17 1.512(3) . ?
C6 C7 1.392(3) . ?
C6 H6A 0.9500 . ?
C11 C13 1.389(3) . ?
C16 C18 1.513(3) . ?
C13 C14 1.388(3) . ?
C13 H13A 0.9500 . ?
C12 C14 1.392(3) . ?
C12 H12A 0.9500 . ?
C22 N4 1.325(3) . ?
C22 N5 1.326(3) . ?
C22 H22A 0.9500 . ?
C14 H14A 0.9500 . ?
C7 H7A 0.9500 . ?
C17 C19 1.384(3) . ?
C19 C21 1.396(3) . ?
C19 H19A 0.9500 . ?
C18 C20 1.390(3) . ?
C21 C20 1.390(3) . ?
C21 H21A 0.9500 . ?
C20 H20A 0.9500 . ?
N4 C23 1.374(3) . ?
N4 H4A 0.8800 . ?
N5 C24 1.381(3) . ?
N5 H5B 0.8800 . ?
N6 C25 1.326(3) . ?
N6 C26 1.379(3) . ?
N6 H6B 0.8800 . ?
N7 C25 1.323(3) . ?
N7 C27 1.368(3) . ?
N7 H7B 0.8800 . ?
C24 C23 1.360(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C23 H23A 0.9500 . ?
C27 C26 1.356(4) . ?
C27 H27A 0.9500 . ?
C26 H26A 0.9500 . ?

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 Ce1 O5 80.01(5) . . ?
O1 Ce1 O6 145.41(5) . . ?
O5 Ce1 O6 127.67(5) . . ?
O1 Ce1 O4 77.66(5) . . ?
O5 Ce1 O4 79.80(5) . . ?
O6 Ce1 O4 86.77(5) . . ?
O1 Ce1 O2 127.80(5) . . ?
O5 Ce1 O2 87.22(5) . . ?
O6 Ce1 O2 79.08(5) . . ?
O4 Ce1 O2 148.99(5) . . ?
O1 Ce1 O3 87.24(6) . . ?
O5 Ce1 O3 146.45(5) . . ?
O6 Ce1 O3 78.09(5) . . ?
O4 Ce1 O3 127.65(5) . . ?
O2 Ce1 O3 76.32(5) . . ?
O1 Ce1 N1 63.88(5) . . ?
O5 Ce1 N1 72.73(5) . . ?
O6 Ce1 N1 137.62(5) . . ?
O4 Ce1 N1 135.60(5) . . ?
O2 Ce1 N1 63.98(5) . . ?
O3 Ce1 N1 73.79(5) . . ?
O1 Ce1 N2 75.60(5) . . ?
O5 Ce1 N2 139.82(5) . . ?
O6 Ce1 N2 69.81(5) . . ?
O4 Ce1 N2 64.19(5) . . ?
O2 Ce1 N2 132.91(5) . . ?
O3 Ce1 N2 63.53(5) . . ?
N1 Ce1 N2 121.52(5) . . ?
O1 Ce1 N3 138.70(5) . . ?
O5 Ce1 N3 64.10(5) . . ?
O6 Ce1 N3 63.60(5) . . ?
O4 Ce1 N3 76.53(5) . . ?
O2 Ce1 N3 72.46(5) . . ?
O3 Ce1 N3 134.03(5) . . ?
N1 Ce1 N3 118.82(5) . . ?
N2 Ce1 N3 119.50(5) . . ?
C9 O4 Ce1 126.41(13) . . ?
C15 O5 Ce1 128.53(12) . . ?
C16 O6 Ce1 128.48(12) . . ?
C1 O1 Ce1 128.42(12) . . ?
C2 O2 Ce1 126.88(13) . . ?
C8 O3 Ce1 126.04(12) . . ?
C11 N2 C10 119.73(17) . . ?
C11 N2 Ce1 119.79(13) . . ?
C10 N2 Ce1 120.23(12) . . ?
H1 O13 H2 107(4) . . ?
C3 N1 C4 120.12(17) . . ?
C3 N1 Ce1 119.85(12) . . ?
C4 N1 Ce1 119.99(13) . . ?
H3 O14 H4 113(4) . . ?
C17 N3 C18 119.90(17) . . ?
C17 N3 Ce1 119.50(13) . . ?
C18 N3 Ce1 120.42(12) . . ?
N2 C10 C12 121.99(18) . . ?
N2 C10 C8 113.87(16) . . ?
C12 C10 C8 124.12(18) . . ?
H6 O15 H5 112(5) . . ?
N1 C4 C6 121.47(19) . . ?
N1 C4 C2 114.08(17) . . ?
C6 C4 C2 124.45(18) . . ?
N1 C3 C5 122.06(18) . . ?
N1 C3 C1 113.69(17) . . ?
C5 C3 C1 124.23(18) . . ?
C3 C5 C7 118.30(19) . . ?
C3 C5 H5A 120.8 . . ?
C7 C5 H5A 120.8 . . ?
O10 C9 O4 126.5(2) . . ?
O10 C9 C11 118.24(19) . . ?
O4 C9 C11 115.26(18) . . ?
O11 C15 O5 125.60(19) . . ?
O11 C15 C17 120.29(18) . . ?
O5 C15 C17 114.10(16) . . ?
O9 C8 O3 125.46(19) . . ?
O9 C8 C10 119.62(18) . . ?
O3 C8 C10 114.92(17) . . ?
C4 C6 C7 118.97(19) . . ?
C4 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
N2 C11 C13 122.08(19) . . ?
N2 C11 C9 114.18(17) . . ?
C13 C11 C9 123.73(18) . . ?
O7 C1 O1 125.81(19) . . ?
O7 C1 C3 120.82(19) . . ?
O1 C1 C3 113.35(17) . . ?
O12 C16 O6 125.54(19) . . ?
O12 C16 C18 120.56(18) . . ?
O6 C16 C18 113.89(17) . . ?
C14 C13 C11 118.52(19) . . ?
C14 C13 H13A 120.7 . . ?
C11 C13 H13A 120.7 . . ?
O8 C2 O2 126.5(2) . . ?
O8 C2 C4 118.59(18) . . ?
O2 C2 C4 114.93(17) . . ?
C10 C12 C14 118.5(2) . . ?
C10 C12 H12A 120.8 . . ?
C14 C12 H12A 120.8 . . ?
N4 C22 N5 108.65(19) . . ?
N4 C22 H22A 125.7 . . ?
N5 C22 H22A 125.7 . . ?
C13 C14 C12 119.19(19) . . ?
C13 C14 H14A 120.4 . . ?
C12 C14 H14A 120.4 . . ?
C6 C7 C5 119.05(19) . . ?
C6 C7 H7A 120.5 . . ?
C5 C7 H7A 120.5 . . ?
N3 C17 C19 122.09(18) . . ?
N3 C17 C15 113.58(17) . . ?
C19 C17 C15 124.33(17) . . ?
C17 C19 C21 118.10(18) . . ?
C17 C19 H19A 121.0 . . ?
C21 C19 H19A 121.0 . . ?
N3 C18 C20 121.87(18) . . ?
N3 C18 C16 113.29(16) . . ?
C20 C18 C16 124.84(18) . . ?
C20 C21 C19 119.89(19) . . ?
C20 C21 H21A 120.1 . . ?
C19 C21 H21A 120.1 . . ?
C18 C20 C21 118.14(19) . . ?
C18 C20 H20A 120.9 . . ?
C21 C20 H20A 120.9 . . ?
C22 N4 C23 109.16(19) . . ?
C22 N4 H4A 125.4 . . ?
C23 N4 H4A 125.4 . . ?
C22 N5 C24 108.71(19) . . ?
C22 N5 H5B 125.6 . . ?
C24 N5 H5B 125.6 . . ?
C25 N6 C26 108.5(2) . . ?
C25 N6 H6B 125.8 . . ?
C26 N6 H6B 125.8 . . ?
C25 N7 C27 108.9(2) . . ?
C25 N7 H7B 125.6 . . ?
C27 N7 H7B 125.6 . . ?
C23 C24 N5 106.78(19) . . ?
C23 C24 H24A 126.6 . . ?
N5 C24 H24A 126.6 . . ?
N7 C25 N6 108.9(2) . . ?
N7 C25 H25A 125.6 . . ?
N6 C25 H25A 125.6 . . ?
C24 C23 N4 106.69(19) . . ?
C24 C23 H23A 126.7 . . ?
N4 C23 H23A 126.7 . . ?
C26 C27 N7 107.1(2) . . ?
C26 C27 H27A 126.4 . . ?
N7 C27 H27A 126.4 . . ?
C27 C26 N6 106.7(2) . . ?
C27 C26 H26A 126.7 . . ?
N6 C26 H26A 126.7 . . ?

_refine_diff_density_max         3.757
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_p21c_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1968863'
loop_
_audit_author_name
_audit_author_address
'Christelle Tamain'
;CEA Marcoule
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N7 O15 U'
_chemical_formula_weight         925.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.8225(8)
_cell_length_b                   20.3779(15)
_cell_length_c                   15.9018(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.149(3)
_cell_angle_gamma                90
_cell_volume                     3086.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8663
_cell_measurement_theta_min      2.360
_cell_measurement_theta_max      30.534

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.346
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3820
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-target I?S Mircofocus source'
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       '1.1 w/ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            240163
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9429
_reflns_number_gt                8663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+5.0757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9429
_refine_ls_number_parameters     475
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.53102(2) 0.32178(2) 0.31700(2) 0.00948(2) Uani 1 1 d . . . . .
O1 O 0.31513(14) 0.28035(7) 0.33534(9) 0.0138(2) Uani 1 1 d . . . . .
O9 O 0.65586(17) 0.31912(8) 0.60958(10) 0.0224(3) Uani 1 1 d . . . . .
O2 O 0.72896(14) 0.25943(7) 0.30849(9) 0.0149(3) Uani 1 1 d . . . . .
O8 O 0.84953(15) 0.16690(7) 0.30370(11) 0.0195(3) Uani 1 1 d . . . . .
O11 O 0.38772(16) 0.28863(8) 0.02723(9) 0.0205(3) Uani 1 1 d . . . . .
O3 O 0.62786(15) 0.29866(7) 0.46767(9) 0.0150(3) Uani 1 1 d . . . . .
O10 O 0.20021(16) 0.48018(7) 0.26504(10) 0.0190(3) Uani 1 1 d . . . . .
O5 O 0.42224(15) 0.28532(7) 0.17240(9) 0.0144(3) Uani 1 1 d . . . . .
O6 O 0.70633(15) 0.40157(7) 0.35635(9) 0.0145(3) Uani 1 1 d . . . . .
O7 O 0.16585(15) 0.20242(7) 0.35606(10) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.50667(16) 0.19761(8) 0.32336(10) 0.0107(3) Uani 1 1 d . . . . .
O4 O 0.37062(15) 0.40939(7) 0.25715(9) 0.0152(3) Uani 1 1 d . . . . .
O12 O 0.88213(17) 0.46517(8) 0.33618(10) 0.0222(3) Uani 1 1 d . . . . .
O14 O 0.00242(17) 0.08178(8) 0.22933(11) 0.0203(3) Uani 1 1 d D . . . .
O15 O 0.09974(19) 0.10040(9) 0.45400(11) 0.0245(3) Uani 1 1 d D . . . .
N3 N 0.62401(16) 0.37117(8) 0.19519(10) 0.0114(3) Uani 1 1 d . . . . .
N2 N 0.44449(16) 0.39326(8) 0.42413(10) 0.0118(3) Uani 1 1 d . . . . .
C3 C 0.6009(2) 0.32937(9) 0.53201(12) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.4490(2) 0.30553(9) 0.10168(12) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.3440(2) 0.43782(9) 0.39575(12) 0.0132(3) Uani 1 1 d . . . . .
C1 C 0.27769(19) 0.22026(9) 0.34198(12) 0.0130(3) Uani 1 1 d . . . . .
C15 C 0.4402(2) 0.41717(10) 0.56993(13) 0.0186(4) Uani 1 1 d . . . . .
H15A H 0.476223 0.409329 0.630162 0.022 Uiso 1 1 calc R U . . .
C8 C 0.61265(19) 0.15908(9) 0.31370(11) 0.0117(3) Uani 1 1 d . . . . .
C2 C 0.74267(19) 0.19669(9) 0.30742(12) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.38543(19) 0.17046(9) 0.32991(12) 0.0123(3) Uani 1 1 d . . . . .
C14 C 0.6012(2) 0.09119(9) 0.31034(12) 0.0151(3) Uani 1 1 d . . . . .
H14A H 0.677862 0.064683 0.304373 0.018 Uiso 1 1 calc R U . . .
C6 C 0.7821(2) 0.42880(9) 0.30966(12) 0.0144(3) Uani 1 1 d . . . . .
O13 O 0.1002(3) 0.50166(10) 0.09104(13) 0.0423(5) Uani 1 1 d D . . . .
C11 C 0.5676(2) 0.35438(9) 0.11295(12) 0.0135(3) Uani 1 1 d . . . . .
C12 C 0.7320(2) 0.41300(9) 0.21399(12) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.2996(2) 0.44388(9) 0.29860(12) 0.0135(3) Uani 1 1 d . . . . .
C9 C 0.4910(2) 0.38247(9) 0.50880(12) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.6164(2) 0.37998(11) 0.04503(13) 0.0188(4) Uani 1 1 d . . . . .
H17A H 0.573802 0.368066 -0.013216 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4749(2) 0.06290(10) 0.31592(13) 0.0172(4) Uani 1 1 d . . . . .
H19A H 0.463895 0.016579 0.313089 0.021 Uiso 1 1 calc R U . . .
C20 C 0.3356(2) 0.46363(11) 0.54101(14) 0.0215(4) Uani 1 1 d . . . . .
H20A H 0.298756 0.488043 0.581312 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7291(2) 0.42355(11) 0.06389(14) 0.0204(4) Uani 1 1 d . . . . .
H21A H 0.764511 0.441794 0.018514 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3644(2) 0.10290(10) 0.32569(13) 0.0159(3) Uani 1 1 d . . . . .
H13A H 0.277243 0.084482 0.329359 0.019 Uiso 1 1 calc R U . . .
C18 C 0.7892(2) 0.44006(10) 0.14982(13) 0.0167(4) Uani 1 1 d . . . . .
H18A H 0.867240 0.469018 0.164377 0.020 Uiso 1 1 calc R U . . .
C16 C 0.2854(2) 0.47392(10) 0.45225(14) 0.0191(4) Uani 1 1 d . . . . .
H16A H 0.212898 0.504875 0.430829 0.023 Uiso 1 1 calc R U . . .
N4 N -0.12210(18) 0.23940(9) 0.62383(12) 0.0185(3) Uani 1 1 d . . . . .
H4A H -0.191008 0.266165 0.626947 0.022 Uiso 1 1 calc R U . . .
N5 N 0.01282(19) 0.17608(8) 0.57164(12) 0.0185(3) Uani 1 1 d . . . . .
H5A H 0.048297 0.153813 0.534613 0.022 Uiso 1 1 calc R U . . .
N6 N 0.1835(2) 0.19819(9) 0.02133(12) 0.0204(3) Uani 1 1 d . . . . .
H6A H 0.241578 0.227845 0.009929 0.024 Uiso 1 1 calc R U . . .
N7 N 0.07810(19) 0.13339(9) 0.09203(12) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.054683 0.112719 0.135012 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0649(2) 0.17685(10) 0.66048(14) 0.0192(4) Uani 1 1 d . . . . .
H23A H 0.145059 0.153900 0.692535 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1787(2) 0.17804(10) 0.09984(14) 0.0188(4) Uani 1 1 d . . . . .
H27A H 0.237676 0.193083 0.152911 0.023 Uiso 1 1 calc R U . . .
C22 C -0.0203(2) 0.21666(11) 0.69343(13) 0.0194(4) Uani 1 1 d . . . . .
H22A H -0.011340 0.226831 0.752832 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0836(3) 0.16546(13) -0.03907(15) 0.0270(5) Uani 1 1 d . . . . .
H25A H 0.064795 0.170246 -0.100256 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0995(2) 0.21444(10) 0.55130(14) 0.0195(4) Uani 1 1 d . . . . .
H24A H -0.154631 0.222686 0.494326 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0165(3) 0.12493(13) 0.00497(15) 0.0268(5) Uani 1 1 d . . . . .
H26A H -0.058826 0.096103 -0.019461 0.032 Uiso 1 1 calc R U . . .
H5 H 0.118(3) 0.1285(13) 0.4246(18) 0.033(8) Uiso 1 1 d D . . . .
H3 H -0.045(3) 0.1072(13) 0.2467(19) 0.027(8) Uiso 1 1 d D . . . .
H6 H 0.035(3) 0.0787(17) 0.427(2) 0.052(11) Uiso 1 1 d D . . . .
H4 H -0.034(3) 0.0469(11) 0.221(2) 0.040(9) Uiso 1 1 d D . . . .
H1 H 0.122(4) 0.489(2) 0.1410(15) 0.067(13) Uiso 1 1 d D . . . .
H2 H 0.116(6) 0.474(2) 0.057(3) 0.101(19) Uiso 1 1 d 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
U1 O6 2.3396(14) . ?
U1 O2 2.3541(14) . ?
U1 O1 2.3658(14) . ?
U1 O3 2.3985(14) . ?
U1 O5 2.4041(14) . ?
U1 O4 2.4171(14) . ?
U1 N2 2.5405(15) . ?
U1 N3 2.5425(16) . ?
U1 N1 2.5460(16) . ?
O1 C1 1.290(2) . ?
O9 C3 1.237(2) . ?
O2 C2 1.286(2) . ?
O8 C2 1.226(2) . ?
O11 C5 1.239(2) . ?
O3 C3 1.281(2) . ?
O10 C4 1.237(2) . ?
O5 C5 1.284(2) . ?
O6 C6 1.297(2) . ?
O7 C1 1.229(2) . ?
N1 C7 1.340(2) . ?
N1 C8 1.342(2) . ?
O4 C4 1.281(2) . ?
O12 C6 1.221(2) . ?
O14 H3 0.789(17) . ?
O14 H4 0.792(18) . ?
O15 H5 0.785(18) . ?
O15 H6 0.808(18) . ?
N3 C11 1.334(2) . ?
N3 C12 1.336(2) . ?
N2 C9 1.330(2) . ?
N2 C10 1.336(2) . ?
C3 C9 1.509(3) . ?
C5 C11 1.509(3) . ?
C10 C16 1.390(3) . ?
C10 C4 1.504(3) . ?
C1 C7 1.512(3) . ?
C15 C9 1.390(3) . ?
C15 C20 1.390(3) . ?
C15 H15A 0.9500 . ?
C8 C14 1.388(3) . ?
C8 C2 1.514(3) . ?
C7 C13 1.391(3) . ?
C14 C19 1.390(3) . ?
C14 H14A 0.9500 . ?
C6 C12 1.515(3) . ?
O13 H1 0.812(19) . ?
O13 H2 0.824(19) . ?
C11 C17 1.386(3) . ?
C12 C18 1.394(3) . ?
C17 C21 1.393(3) . ?
C17 H17A 0.9500 . ?
C19 C13 1.396(3) . ?
C19 H19A 0.9500 . ?
C20 C16 1.392(3) . ?
C20 H20A 0.9500 . ?
C21 C18 1.391(3) . ?
C21 H21A 0.9500 . ?
C13 H13A 0.9500 . ?
C18 H18A 0.9500 . ?
C16 H16A 0.9500 . ?
N4 C24 1.328(3) . ?
N4 C22 1.378(3) . ?
N4 H4A 0.8800 . ?
N5 C24 1.326(3) . ?
N5 C23 1.380(3) . ?
N5 H5A 0.8800 . ?
N6 C27 1.326(3) . ?
N6 C25 1.367(3) . ?
N6 H6A 0.8800 . ?
N7 C27 1.327(3) . ?
N7 C26 1.379(3) . ?
N7 H7A 0.8800 . ?
C23 C22 1.359(3) . ?
C23 H23A 0.9500 . ?
C27 H27A 0.9500 . ?
C22 H22A 0.9500 . ?
C25 C26 1.354(3) . ?
C25 H25A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 H26A 0.9500 . ?

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
O6 U1 O2 79.99(5) . . ?
O6 U1 O1 146.97(5) . . ?
O2 U1 O1 126.32(5) . . ?
O6 U1 O3 77.47(5) . . ?
O2 U1 O3 79.63(5) . . ?
O1 U1 O3 87.44(5) . . ?
O6 U1 O5 126.62(5) . . ?
O2 U1 O5 87.62(5) . . ?
O1 U1 O5 78.78(5) . . ?
O3 U1 O5 150.42(5) . . ?
O6 U1 O4 87.61(5) . . ?
O2 U1 O4 147.57(5) . . ?
O1 U1 O4 78.14(5) . . ?
O3 U1 O4 126.84(5) . . ?
O5 U1 O4 75.94(5) . . ?
O6 U1 N2 76.54(5) . . ?
O2 U1 N2 139.85(5) . . ?
O1 U1 N2 70.43(5) . . ?
O3 U1 N2 63.82(5) . . ?
O5 U1 N2 132.47(5) . . ?
O4 U1 N2 63.12(5) . . ?
O6 U1 N3 63.30(5) . . ?
O2 U1 N3 73.40(5) . . ?
O1 U1 N3 137.30(5) . . ?
O3 U1 N3 135.25(5) . . ?
O5 U1 N3 63.39(5) . . ?
O4 U1 N3 74.25(5) . . ?
N2 U1 N3 121.69(5) . . ?
O6 U1 N1 138.61(5) . . ?
O2 U1 N1 63.43(5) . . ?
O1 U1 N1 62.92(5) . . ?
O3 U1 N1 77.49(5) . . ?
O5 U1 N1 72.94(5) . . ?
O4 U1 N1 133.73(5) . . ?
N2 U1 N1 119.55(5) . . ?
N3 U1 N1 118.58(5) . . ?
C1 O1 U1 129.11(12) . . ?
C2 O2 U1 128.90(12) . . ?
C3 O3 U1 126.37(12) . . ?
C5 O5 U1 126.89(12) . . ?
C6 O6 U1 129.18(12) . . ?
C7 N1 C8 119.75(16) . . ?
C7 N1 U1 120.48(12) . . ?
C8 N1 U1 119.59(12) . . ?
C4 O4 U1 125.97(12) . . ?
H3 O14 H4 112(3) . . ?
H5 O15 H6 110(3) . . ?
C11 N3 C12 119.97(16) . . ?
C11 N3 U1 120.33(12) . . ?
C12 N3 U1 119.69(12) . . ?
C9 N2 C10 119.80(16) . . ?
C9 N2 U1 119.70(12) . . ?
C10 N2 U1 120.26(12) . . ?
O9 C3 O3 126.08(19) . . ?
O9 C3 C9 118.46(17) . . ?
O3 C3 C9 115.46(16) . . ?
O11 C5 O5 126.30(19) . . ?
O11 C5 C11 118.54(17) . . ?
O5 C5 C11 115.16(16) . . ?
N2 C10 C16 121.99(18) . . ?
N2 C10 C4 114.04(16) . . ?
C16 C10 C4 123.96(17) . . ?
O7 C1 O1 125.54(18) . . ?
O7 C1 C7 120.62(17) . . ?
O1 C1 C7 113.84(16) . . ?
C9 C15 C20 118.56(19) . . ?
C9 C15 H15A 120.7 . . ?
C20 C15 H15A 120.7 . . ?
N1 C8 C14 121.98(17) . . ?
N1 C8 C2 113.70(16) . . ?
C14 C8 C2 124.31(17) . . ?
O8 C2 O2 125.89(18) . . ?
O8 C2 C8 119.91(17) . . ?
O2 C2 C8 114.18(16) . . ?
N1 C7 C13 121.92(17) . . ?
N1 C7 C1 113.31(16) . . ?
C13 C7 C1 124.77(17) . . ?
C8 C14 C19 118.42(18) . . ?
C8 C14 H14A 120.8 . . ?
C19 C14 H14A 120.8 . . ?
O12 C6 O6 126.00(18) . . ?
O12 C6 C12 120.83(18) . . ?
O6 C6 C12 113.14(16) . . ?
H1 O13 H2 113(5) . . ?
N3 C11 C17 121.84(18) . . ?
N3 C11 C5 114.14(16) . . ?
C17 C11 C5 124.02(17) . . ?
N3 C12 C18 121.92(17) . . ?
N3 C12 C6 113.93(16) . . ?
C18 C12 C6 124.14(17) . . ?
O10 C4 O4 125.31(18) . . ?
O10 C4 C10 119.48(17) . . ?
O4 C4 C10 115.22(16) . . ?
N2 C9 C15 122.05(18) . . ?
N2 C9 C3 114.48(16) . . ?
C15 C9 C3 123.47(17) . . ?
C11 C17 C21 118.68(19) . . ?
C11 C17 H17A 120.7 . . ?
C21 C17 H17A 120.7 . . ?
C14 C19 C13 119.67(18) . . ?
C14 C19 H19A 120.2 . . ?
C13 C19 H19A 120.2 . . ?
C15 C20 C16 119.19(18) . . ?
C15 C20 H20A 120.4 . . ?
C16 C20 H20A 120.4 . . ?
C18 C21 C17 119.32(19) . . ?
C18 C21 H21A 120.3 . . ?
C17 C21 H21A 120.3 . . ?
C7 C13 C19 118.24(18) . . ?
C7 C13 H13A 120.9 . . ?
C19 C13 H13A 120.9 . . ?
C21 C18 C12 118.25(18) . . ?
C21 C18 H18A 120.9 . . ?
C12 C18 H18A 120.9 . . ?
C10 C16 C20 118.39(19) . . ?
C10 C16 H16A 120.8 . . ?
C20 C16 H16A 120.8 . . ?
C24 N4 C22 109.03(18) . . ?
C24 N4 H4A 125.5 . . ?
C22 N4 H4A 125.5 . . ?
C24 N5 C23 108.72(18) . . ?
C24 N5 H5A 125.6 . . ?
C23 N5 H5A 125.6 . . ?
C27 N6 C25 109.03(19) . . ?
C27 N6 H6A 125.5 . . ?
C25 N6 H6A 125.5 . . ?
C27 N7 C26 108.29(19) . . ?
C27 N7 H7A 125.9 . . ?
C26 N7 H7A 125.9 . . ?
C22 C23 N5 107.01(18) . . ?
C22 C23 H23A 126.5 . . ?
N5 C23 H23A 126.5 . . ?
N6 C27 N7 108.73(19) . . ?
N6 C27 H27A 125.6 . . ?
N7 C27 H27A 125.6 . . ?
C23 C22 N4 106.59(18) . . ?
C23 C22 H22A 126.7 . . ?
N4 C22 H22A 126.7 . . ?
C26 C25 N6 106.9(2) . . ?
C26 C25 H25A 126.5 . . ?
N6 C25 H25A 126.5 . . ?
N5 C24 N4 108.65(19) . . ?
N5 C24 H24A 125.7 . . ?
N4 C24 H24A 125.7 . . ?
C25 C26 N7 107.1(2) . . ?
C25 C26 H26A 126.5 . . ?
N7 C26 H26A 126.5 . . ?

_refine_diff_density_max         3.410
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_p21c_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1968864'
loop_
_audit_author_name
_audit_author_address
'Christelle Tamain'
;CEA Marcoule
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N7 Np O15'
_chemical_formula_weight         924.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.8352(4)
_cell_length_b                   20.3151(9)
_cell_length_c                   15.8431(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.8070(10)
_cell_angle_gamma                90
_cell_volume                     3074.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8344
_cell_measurement_theta_min      2.356
_cell_measurement_theta_max      30.569

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.468
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3866
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-target I?S Mircofocus source'
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       '1.1 w/ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            248380
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9403
_reflns_number_gt                8344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+8.2596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9403
_refine_ls_number_parameters     475
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.53040(2) 0.32118(2) 0.31670(2) 0.01001(2) Uani 1 1 d . . . . .
O3 O 0.31424(17) 0.28091(8) 0.33610(11) 0.0152(3) Uani 1 1 d . . . . .
O5 O 0.42197(17) 0.28395(8) 0.17370(10) 0.0153(3) Uani 1 1 d . . . . .
O11 O 0.38585(19) 0.28784(10) 0.02806(11) 0.0218(4) Uani 1 1 d . . . . .
O4 O 0.72865(17) 0.26049(8) 0.30713(11) 0.0155(3) Uani 1 1 d . . . . .
O2 O 0.62665(17) 0.29661(8) 0.46603(10) 0.0161(3) Uani 1 1 d . . . . .
O6 O 0.70490(17) 0.40105(8) 0.35789(11) 0.0162(3) Uani 1 1 d . . . . .
O7 O 0.20222(19) 0.47930(9) 0.26466(12) 0.0209(4) Uani 1 1 d . . . . .
O1 O 0.37227(18) 0.40814(8) 0.25638(11) 0.0162(3) Uani 1 1 d . . . . .
O8 O 0.6565(2) 0.31793(10) 0.60901(11) 0.0236(4) Uani 1 1 d . . . . .
O9 O 0.16624(17) 0.20218(9) 0.35639(12) 0.0184(3) Uani 1 1 d . . . . .
O12 O 0.8797(2) 0.46488(9) 0.33671(12) 0.0234(4) Uani 1 1 d . . . . .
O10 O 0.84977(18) 0.16795(9) 0.30339(13) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.4458(2) 0.39222(9) 0.42360(12) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.50729(19) 0.19806(9) 0.32322(12) 0.0119(3) Uani 1 1 d . . . . .
O15 O 0.0017(2) 0.08057(9) 0.23074(13) 0.0216(4) Uani 1 1 d D . . . .
N3 N 0.62254(19) 0.37050(9) 0.19604(12) 0.0123(3) Uani 1 1 d . . . . .
O13 O 1.1005(2) 0.09890(11) 0.45300(13) 0.0258(4) Uani 1 1 d D . . . .
O14 O 0.1034(3) 0.50158(12) 0.09058(15) 0.0400(6) Uani 1 1 d D . . . .
C11 C 0.5661(2) 0.35355(11) 0.11349(14) 0.0142(4) Uani 1 1 d . . . . .
C5 C 0.4482(2) 0.30457(11) 0.10298(14) 0.0144(4) Uani 1 1 d . . . . .
C7 C 0.3457(2) 0.43709(11) 0.39537(15) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.6014(2) 0.32775(12) 0.53115(15) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.2779(2) 0.22057(11) 0.34241(14) 0.0139(4) Uani 1 1 d . . . . .
C12 C 0.7302(2) 0.41237(11) 0.21458(14) 0.0139(4) Uani 1 1 d . . . . .
C1 C 0.3012(2) 0.44296(11) 0.29783(15) 0.0147(4) Uani 1 1 d . . . . .
C9 C 0.3858(2) 0.17088(11) 0.32987(14) 0.0128(4) Uani 1 1 d . . . . .
C10 C 0.6130(2) 0.15974(11) 0.31335(14) 0.0128(4) Uani 1 1 d . . . . .
C6 C 0.7795(2) 0.42833(11) 0.31058(15) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.7430(2) 0.19758(11) 0.30696(14) 0.0136(4) Uani 1 1 d . . . . .
C17 C 0.6152(3) 0.37965(13) 0.04536(15) 0.0193(4) Uani 1 1 d . . . . .
H17A H 0.572718 0.368025 -0.013070 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4926(2) 0.38134(11) 0.50837(14) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.4418(3) 0.41653(13) 0.56988(16) 0.0205(5) Uani 1 1 d . . . . .
H14A H 0.477560 0.408734 0.630233 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7873(2) 0.43950(12) 0.15016(15) 0.0171(4) Uani 1 1 d . . . . .
H18A H 0.865213 0.468504 0.164567 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7275(3) 0.42305(13) 0.06420(16) 0.0209(5) Uani 1 1 d . . . . .
H21A H 0.763069 0.441358 0.018644 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6022(2) 0.09175(12) 0.31027(15) 0.0163(4) Uani 1 1 d . . . . .
H16A H 0.678961 0.065129 0.304601 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2880(3) 0.47351(12) 0.45220(17) 0.0212(5) Uani 1 1 d . . . . .
H13A H 0.216069 0.504752 0.430946 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4751(3) 0.06352(12) 0.31576(16) 0.0195(4) Uani 1 1 d . . . . .
H20A H 0.463908 0.017067 0.312736 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3653(2) 0.10325(12) 0.32562(15) 0.0171(4) Uani 1 1 d . . . . .
H15A H 0.278325 0.084662 0.329376 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3379(3) 0.46319(13) 0.54121(17) 0.0234(5) Uani 1 1 d . . . . .
H19A H 0.301225 0.487779 0.581759 0.028 Uiso 1 1 calc R U . . .
N4 N 0.8796(2) 0.23885(11) 0.62357(14) 0.0203(4) Uani 1 1 d . . . . .
H4A H 0.810495 0.265488 0.626790 0.024 Uiso 1 1 calc R U . . .
N5 N 1.0151(2) 0.17544(11) 0.57126(14) 0.0203(4) Uani 1 1 d . . . . .
H5A H 1.050850 0.153075 0.534137 0.024 Uiso 1 1 calc R U . . .
N6 N 0.0774(2) 0.13194(11) 0.09226(14) 0.0221(4) Uani 1 1 d . . . . .
H6A H 0.054544 0.111113 0.135572 0.026 Uiso 1 1 calc R U . . .
N7 N 0.1819(2) 0.19706(11) 0.02111(15) 0.0236(4) Uani 1 1 d . . . . .
H7A H 0.239625 0.226852 0.009333 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0668(3) 0.17668(13) 0.66006(16) 0.0199(4) Uani 1 1 d . . . . .
H24A H 1.146883 0.153882 0.692168 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1774(3) 0.17694(13) 0.09981(16) 0.0204(5) Uani 1 1 d . . . . .
H25A H 0.235908 0.192171 0.152860 0.025 Uiso 1 1 calc R U . . .
C23 C 0.9816(3) 0.21668(13) 0.69304(16) 0.0207(5) Uani 1 1 d . . . . .
H23A H 0.990607 0.227277 0.752522 0.025 Uiso 1 1 calc R U . . .
C22 C 0.9024(3) 0.21363(13) 0.55102(17) 0.0214(5) Uani 1 1 d . . . . .
H22A H 0.847189 0.221550 0.493994 0.026 Uiso 1 1 calc R U . . .
C27 C 0.0821(3) 0.16404(16) -0.03909(18) 0.0296(6) Uani 1 1 d . . . . .
H27A H 0.063171 0.168874 -0.100430 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0154(3) 0.12321(16) 0.00533(18) 0.0290(6) Uani 1 1 d . . . . .
H26A H -0.059509 0.094183 -0.018752 0.035 Uiso 1 1 calc R U . . .
H1 H 1.119(4) 0.1274(15) 0.423(2) 0.040(11) Uiso 1 1 d D . . . .
H5 H -0.049(3) 0.1046(16) 0.249(2) 0.039(11) Uiso 1 1 d D . . . .
H6 H -0.036(4) 0.0456(12) 0.221(3) 0.039(11) Uiso 1 1 d D . . . .
H3 H 0.121(6) 0.491(3) 0.1417(16) 0.089(19) Uiso 1 1 d D . . . .
H4 H 0.120(6) 0.473(2) 0.057(3) 0.10(2) Uiso 1 1 d D . . . .
H2 H 1.038(4) 0.075(2) 0.427(3) 0.069(16) Uiso 1 1 d 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 O6 2.3388(16) . ?
Np1 O4 2.3422(16) . ?
Np1 O3 2.3654(16) . ?
Np1 O2 2.3819(16) . ?
Np1 O5 2.3851(16) . ?
Np1 O1 2.3966(16) . ?
Np1 N3 2.5112(19) . ?
Np1 N1 2.5130(19) . ?
Np1 N2 2.5158(19) . ?
O3 C3 1.287(3) . ?
O5 C5 1.279(3) . ?
O11 C5 1.246(3) . ?
O4 C4 1.286(3) . ?
O2 C2 1.284(3) . ?
O6 C6 1.292(3) . ?
O7 C1 1.235(3) . ?
O1 C1 1.280(3) . ?
O8 C2 1.240(3) . ?
O9 C3 1.229(3) . ?
O12 C6 1.224(3) . ?
O10 C4 1.223(3) . ?
N1 C8 1.330(3) . ?
N1 C7 1.338(3) . ?
N2 C10 1.338(3) . ?
N2 C9 1.343(3) . ?
O15 H5 0.800(18) . ?
O15 H6 0.798(18) . ?
N3 C12 1.335(3) . ?
N3 C11 1.338(3) . ?
O13 H1 0.797(18) . ?
O13 H2 0.816(19) . ?
O14 H3 0.816(19) . ?
O14 H4 0.83(2) . ?
C11 C17 1.388(3) . ?
C11 C5 1.507(3) . ?
C7 C13 1.387(3) . ?
C7 C1 1.507(3) . ?
C2 C8 1.509(3) . ?
C3 C9 1.512(3) . ?
C12 C18 1.391(3) . ?
C12 C6 1.517(3) . ?
C9 C15 1.388(3) . ?
C10 C16 1.385(3) . ?
C10 C4 1.516(3) . ?
C17 C21 1.389(4) . ?
C17 H17A 0.9500 . ?
C8 C14 1.394(3) . ?
C14 C19 1.389(4) . ?
C14 H14A 0.9500 . ?
C18 C21 1.389(3) . ?
C18 H18A 0.9500 . ?
C21 H21A 0.9500 . ?
C16 C20 1.397(3) . ?
C16 H16A 0.9500 . ?
C13 C19 1.394(4) . ?
C13 H13A 0.9500 . ?
C20 C15 1.387(3) . ?
C20 H20A 0.9500 . ?
C15 H15A 0.9500 . ?
C19 H19A 0.9500 . ?
N4 C22 1.325(3) . ?
N4 C23 1.376(3) . ?
N4 H4A 0.8800 . ?
N5 C22 1.329(3) . ?
N5 C24 1.377(3) . ?
N5 H5A 0.8800 . ?
N6 C25 1.327(3) . ?
N6 C26 1.378(3) . ?
N6 H6A 0.8800 . ?
N7 C25 1.323(3) . ?
N7 C27 1.370(4) . ?
N7 H7A 0.8800 . ?
C24 C23 1.358(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C23 H23A 0.9500 . ?
C22 H22A 0.9500 . ?
C27 C26 1.354(4) . ?
C27 H27A 0.9500 . ?
C26 H26A 0.9500 . ?

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
O6 Np1 O4 79.43(6) . . ?
O6 Np1 O3 145.70(6) . . ?
O4 Np1 O3 127.90(6) . . ?
O6 Np1 O2 77.12(6) . . ?
O4 Np1 O2 79.30(6) . . ?
O3 Np1 O2 87.42(6) . . ?
O6 Np1 O5 128.10(6) . . ?
O4 Np1 O5 87.82(6) . . ?
O3 Np1 O5 78.57(6) . . ?
O2 Np1 O5 149.16(6) . . ?
O6 Np1 O1 87.88(6) . . ?
O4 Np1 O1 146.43(6) . . ?
O3 Np1 O1 77.81(6) . . ?
O2 Np1 O1 128.08(6) . . ?
O5 Np1 O1 75.78(6) . . ?
O6 Np1 N3 63.99(6) . . ?
O4 Np1 N3 72.75(6) . . ?
O3 Np1 N3 137.37(6) . . ?
O2 Np1 N3 135.21(6) . . ?
O5 Np1 N3 64.16(6) . . ?
O1 Np1 N3 73.74(6) . . ?
O6 Np1 N1 75.66(6) . . ?
O4 Np1 N1 139.51(6) . . ?
O3 Np1 N1 70.05(6) . . ?
O2 Np1 N1 64.40(6) . . ?
O5 Np1 N1 132.64(6) . . ?
O1 Np1 N1 63.75(6) . . ?
N3 Np1 N1 121.43(6) . . ?
O6 Np1 N2 138.23(6) . . ?
O4 Np1 N2 64.16(6) . . ?
O3 Np1 N2 63.77(6) . . ?
O2 Np1 N2 76.66(6) . . ?
O5 Np1 N2 72.51(6) . . ?
O1 Np1 N2 133.85(6) . . ?
N3 Np1 N2 118.72(6) . . ?
N1 Np1 N2 119.71(6) . . ?
C3 O3 Np1 127.88(14) . . ?
C5 O5 Np1 126.19(15) . . ?
C4 O4 Np1 128.08(14) . . ?
C2 O2 Np1 125.98(15) . . ?
C6 O6 Np1 128.04(14) . . ?
C1 O1 Np1 125.77(14) . . ?
C8 N1 C7 120.0(2) . . ?
C8 N1 Np1 119.65(15) . . ?
C7 N1 Np1 120.11(15) . . ?
C10 N2 C9 120.05(19) . . ?
C10 N2 Np1 119.56(15) . . ?
C9 N2 Np1 120.19(14) . . ?
H5 O15 H6 108(4) . . ?
C12 N3 C11 120.08(19) . . ?
C12 N3 Np1 119.87(14) . . ?
C11 N3 Np1 120.03(15) . . ?
H1 O13 H2 112(4) . . ?
H3 O14 H4 116(6) . . ?
N3 C11 C17 121.4(2) . . ?
N3 C11 C5 114.00(19) . . ?
C17 C11 C5 124.6(2) . . ?
O11 C5 O5 126.1(2) . . ?
O11 C5 C11 118.4(2) . . ?
O5 C5 C11 115.48(19) . . ?
N1 C7 C13 121.9(2) . . ?
N1 C7 C1 114.03(19) . . ?
C13 C7 C1 124.0(2) . . ?
O8 C2 O2 126.7(2) . . ?
O8 C2 C8 118.1(2) . . ?
O2 C2 C8 115.2(2) . . ?
O9 C3 O3 125.4(2) . . ?
O9 C3 C9 120.4(2) . . ?
O3 C3 C9 114.15(19) . . ?
N3 C12 C18 121.9(2) . . ?
N3 C12 C6 113.84(19) . . ?
C18 C12 C6 124.2(2) . . ?
O7 C1 O1 125.7(2) . . ?
O7 C1 C7 119.4(2) . . ?
O1 C1 C7 114.9(2) . . ?
N2 C9 C15 121.7(2) . . ?
N2 C9 C3 113.65(19) . . ?
C15 C9 C3 124.7(2) . . ?
N2 C10 C16 122.0(2) . . ?
N2 C10 C4 113.84(19) . . ?
C16 C10 C4 124.2(2) . . ?
O12 C6 O6 125.9(2) . . ?
O12 C6 C12 120.5(2) . . ?
O6 C6 C12 113.55(19) . . ?
O10 C4 O4 125.8(2) . . ?
O10 C4 C10 120.0(2) . . ?
O4 C4 C10 114.17(19) . . ?
C11 C17 C21 118.8(2) . . ?
C11 C17 H17A 120.6 . . ?
C21 C17 H17A 120.6 . . ?
N1 C8 C14 121.7(2) . . ?
N1 C8 C2 114.59(19) . . ?
C14 C8 C2 123.7(2) . . ?
C19 C14 C8 118.7(2) . . ?
C19 C14 H14A 120.7 . . ?
C8 C14 H14A 120.7 . . ?
C21 C18 C12 118.2(2) . . ?
C21 C18 H18A 120.9 . . ?
C12 C18 H18A 120.9 . . ?
C17 C21 C18 119.5(2) . . ?
C17 C21 H21A 120.2 . . ?
C18 C21 H21A 120.2 . . ?
C10 C16 C20 118.0(2) . . ?
C10 C16 H16A 121.0 . . ?
C20 C16 H16A 121.0 . . ?
C7 C13 C19 118.5(2) . . ?
C7 C13 H13A 120.8 . . ?
C19 C13 H13A 120.8 . . ?
C15 C20 C16 120.0(2) . . ?
C15 C20 H20A 120.0 . . ?
C16 C20 H20A 120.0 . . ?
C20 C15 C9 118.3(2) . . ?
C20 C15 H15A 120.9 . . ?
C9 C15 H15A 120.9 . . ?
C14 C19 C13 119.2(2) . . ?
C14 C19 H19A 120.4 . . ?
C13 C19 H19A 120.4 . . ?
C22 N4 C23 109.0(2) . . ?
C22 N4 H4A 125.5 . . ?
C23 N4 H4A 125.5 . . ?
C22 N5 C24 108.6(2) . . ?
C22 N5 H5A 125.7 . . ?
C24 N5 H5A 125.7 . . ?
C25 N6 C26 108.7(2) . . ?
C25 N6 H6A 125.7 . . ?
C26 N6 H6A 125.7 . . ?
C25 N7 C27 109.0(2) . . ?
C25 N7 H7A 125.5 . . ?
C27 N7 H7A 125.5 . . ?
C23 C24 N5 107.0(2) . . ?
C23 C24 H24A 126.5 . . ?
N5 C24 H24A 126.5 . . ?
N7 C25 N6 108.6(2) . . ?
N7 C25 H25A 125.7 . . ?
N6 C25 H25A 125.7 . . ?
C24 C23 N4 106.7(2) . . ?
C24 C23 H23A 126.7 . . ?
N4 C23 H23A 126.7 . . ?
N4 C22 N5 108.7(2) . . ?
N4 C22 H22A 125.7 . . ?
N5 C22 H22A 125.7 . . ?
C26 C27 N7 107.1(2) . . ?
C26 C27 H27A 126.5 . . ?
N7 C27 H27A 126.5 . . ?
C27 C26 N6 106.7(2) . . ?
C27 C26 H26A 126.7 . . ?
N6 C26 H26A 126.7 . . ?

_refine_diff_density_max         2.661
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_p21c_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1968865'
loop_
_audit_author_name
_audit_author_address
'Christelle Tamain'
;CEA Marcoule
France
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N7 O15 Pu'
_chemical_formula_weight         929.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.8486(4)
_cell_length_b                   20.3166(8)
_cell_length_c                   15.8306(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.9650(10)
_cell_angle_gamma                90
_cell_volume                     3073.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11344
_cell_measurement_theta_min      2.355
_cell_measurement_theta_max      33.175

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2384
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-target I?S Mircofocus source'
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       '1.1 w/ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            309057
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         33.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11744
_reflns_number_gt                11344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+6.4340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11744
_refine_ls_number_parameters     475
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pu1 Pu 0.46973(2) 0.32142(2) 0.68359(2) 0.00916(2) Uani 1 1 d . . . . .
O1 O 0.68449(13) 0.28196(6) 0.66428(8) 0.0148(2) Uani 1 1 d . . . . .
O9 O 0.61346(16) 0.28759(8) 0.97142(9) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.57812(14) 0.28453(7) 0.82571(8) 0.0152(2) Uani 1 1 d . . . . .
O2 O 0.27259(13) 0.26169(6) 0.69287(9) 0.0157(2) Uani 1 1 d . . . . .
O4 O 0.29742(14) 0.40131(6) 0.64159(8) 0.0155(2) Uani 1 1 d . . . . .
O6 O 0.62814(14) 0.40794(6) 0.74398(8) 0.0156(2) Uani 1 1 d . . . . .
O5 O 0.37253(14) 0.29691(7) 0.53513(8) 0.0151(2) Uani 1 1 d . . . . .
O11 O 0.34302(17) 0.31689(8) 0.39217(9) 0.0228(3) Uani 1 1 d . . . . .
O12 O 0.79662(15) 0.47968(7) 0.73559(9) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.37826(15) 0.37073(7) 0.80332(9) 0.0125(2) Uani 1 1 d . . . . .
O7 O 0.83340(13) 0.20328(7) 0.64475(9) 0.0189(2) Uani 1 1 d . . . . .
O14 O 0.00079(17) 0.08126(7) 0.76960(11) 0.0219(3) Uani 1 1 d D . . . .
O8 O 0.15055(15) 0.16942(7) 0.69648(11) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.49279(15) 0.19910(7) 0.67707(9) 0.0118(2) Uani 1 1 d . . . . .
C3 C 0.55188(18) 0.30464(9) 0.89688(11) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.55364(15) 0.39194(7) 0.57687(9) 0.0124(2) Uani 1 1 d . . . . .
O10 O 0.12336(16) 0.46593(8) 0.66225(10) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.43391(17) 0.35345(8) 0.88585(11) 0.0141(3) Uani 1 1 d . . . . .
O15 O -0.10253(18) 0.10039(10) 0.54817(10) 0.0275(3) Uani 1 1 d D . . . .
C12 C 0.65345(17) 0.43688(8) 0.60481(11) 0.0139(3) Uani 1 1 d . . . . .
C5 C 0.39831(19) 0.32748(9) 0.46997(12) 0.0154(3) Uani 1 1 d . . . . .
C10 C 0.27087(17) 0.41280(8) 0.78469(11) 0.0135(3) Uani 1 1 d . . . . .
C1 C 0.72158(17) 0.22178(8) 0.65842(10) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.61346(18) 0.17187(8) 0.67030(11) 0.0127(3) Uani 1 1 d . . . . .
C6 C 0.69827(18) 0.44289(8) 0.70235(11) 0.0139(3) Uani 1 1 d . . . . .
C8 C 0.38679(17) 0.16080(8) 0.68648(10) 0.0120(2) Uani 1 1 d . . . . .
C15 C 0.3846(2) 0.37904(10) 0.95414(11) 0.0196(3) Uani 1 1 d . . . . .
H15A H 0.426524 0.366950 1.012586 0.023 Uiso 1 1 calc R U . . .
C11 C 0.50667(18) 0.38095(8) 0.49193(11) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.25792(17) 0.19883(8) 0.69333(11) 0.0134(3) Uani 1 1 d . . . . .
C4 C 0.22251(18) 0.42874(8) 0.68858(11) 0.0153(3) Uani 1 1 d . . . . .
O13 O 0.9019(3) 0.50212(10) 0.90894(13) 0.0521(7) Uani 1 1 d D . . . .
C16 C 0.21343(19) 0.43979(9) 0.84887(12) 0.0179(3) Uani 1 1 d . . . . .
H16A H 0.136068 0.469059 0.834238 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5566(2) 0.41567(10) 0.43017(12) 0.0193(3) Uani 1 1 d . . . . .
H17A H 0.520686 0.407537 0.369800 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5234(2) 0.06406(9) 0.68376(13) 0.0182(3) Uani 1 1 d . . . . .
H19A H 0.534012 0.017575 0.686424 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2722(2) 0.42284(10) 0.93523(12) 0.0212(3) Uani 1 1 d . . . . .
H20A H 0.236197 0.440894 0.980727 0.025 Uiso 1 1 calc R U . . .
C14 C 0.39711(18) 0.09271(8) 0.68938(11) 0.0155(3) Uani 1 1 d . . . . .
H14A H 0.320221 0.066279 0.695031 0.019 Uiso 1 1 calc R U . . .
C18 C 0.7109(2) 0.47319(9) 0.54781(13) 0.0203(3) Uani 1 1 d . . . . .
H18A H 0.782813 0.504434 0.568979 0.024 Uiso 1 1 calc R U . . .
C13 C 0.63392(18) 0.10393(9) 0.67424(12) 0.0164(3) Uani 1 1 d . . . . .
H13A H 0.720789 0.085322 0.670531 0.020 Uiso 1 1 calc R U . . .
C21 C 0.6605(2) 0.46269(10) 0.45869(13) 0.0229(3) Uani 1 1 d . . . . .
H21A H 0.696495 0.487300 0.417938 0.027 Uiso 1 1 calc R U . . .
N4 N -0.01514(19) 0.17519(8) 0.42947(12) 0.0198(3) Uani 1 1 d . . . . .
H4A H -0.050807 0.152970 0.466694 0.024 Uiso 1 1 calc R U . . .
N5 N 0.12036(17) 0.23830(8) 0.37719(11) 0.0201(3) Uani 1 1 d . . . . .
H5A H 0.189501 0.264888 0.374044 0.024 Uiso 1 1 calc R U . . .
N6 N -0.07709(18) 0.13191(9) 0.90780(11) 0.0217(3) Uani 1 1 d . . . . .
H6A H -0.053864 0.111224 0.864503 0.026 Uiso 1 1 calc R U . . .
N7 N -0.18217(19) 0.19710(9) 0.97891(12) 0.0222(3) Uani 1 1 d . . . . .
H7A H -0.239893 0.226944 0.990456 0.027 Uiso 1 1 calc R U . . .
C25 C -0.1771(2) 0.17695(9) 0.90016(14) 0.0204(3) Uani 1 1 d . . . . .
H25A H -0.235359 0.192217 0.846927 0.024 Uiso 1 1 calc R U . . .
C23 C -0.0670(2) 0.17597(9) 0.34035(14) 0.0200(3) Uani 1 1 d . . . . .
H23A H -0.147002 0.153085 0.308229 0.024 Uiso 1 1 calc R U . . .
C22 C 0.0973(2) 0.21342(10) 0.44988(13) 0.0209(3) Uani 1 1 d . . . . .
H22A H 0.152180 0.221597 0.507056 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0186(2) 0.21585(10) 0.30730(12) 0.0206(3) Uani 1 1 d . . . . .
H24A H 0.009958 0.226188 0.247706 0.025 Uiso 1 1 calc R U . . .
C27 C -0.0827(3) 0.16384(13) 1.03957(14) 0.0286(4) Uani 1 1 d . . . . .
H27A H -0.064158 0.168457 1.101011 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0160(2) 0.12304(12) 0.99483(14) 0.0287(4) Uani 1 1 d . . . . .
H26A H 0.058731 0.093916 1.019049 0.034 Uiso 1 1 calc R U . . .
H3 H 0.033(4) 0.0449(11) 0.777(3) 0.044(10) Uiso 1 1 d D . . . .
H4 H 0.046(3) 0.1076(15) 0.751(2) 0.043(10) Uiso 1 1 d D . . . .
H5 H -0.117(4) 0.1293(16) 0.579(2) 0.054(12) Uiso 1 1 d D . . . .
H6 H -0.036(3) 0.0784(19) 0.575(2) 0.056(12) Uiso 1 1 d D . . . .
H2 H 0.890(5) 0.4746(19) 0.945(2) 0.069(14) Uiso 1 1 d D . . . .
H1 H 0.884(5) 0.489(2) 0.8591(16) 0.071(14) Uiso 1 1 d 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
Pu1 O2 2.3241(13) . ?
Pu1 O4 2.3264(13) . ?
Pu1 O1 2.3499(13) . ?
Pu1 O5 2.3668(12) . ?
Pu1 O3 2.3672(12) . ?
Pu1 O6 2.3911(13) . ?
Pu1 N2 2.4964(14) . ?
Pu1 N1 2.5000(14) . ?
Pu1 N3 2.5026(14) . ?
O1 C1 1.286(2) . ?
O9 C3 1.239(2) . ?
O3 C3 1.282(2) . ?
O2 C2 1.285(2) . ?
O4 C4 1.293(2) . ?
O6 C6 1.279(2) . ?
O5 C5 1.281(2) . ?
O11 C5 1.239(2) . ?
O12 C6 1.236(2) . ?
N2 C9 1.336(2) . ?
N2 C10 1.336(2) . ?
O7 C1 1.231(2) . ?
O14 H3 0.801(18) . ?
O14 H4 0.799(18) . ?
O8 C2 1.226(2) . ?
N1 C7 1.338(2) . ?
N1 C8 1.339(2) . ?
C3 C9 1.505(2) . ?
N3 C11 1.331(2) . ?
N3 C12 1.336(2) . ?
O10 C4 1.225(2) . ?
C9 C15 1.389(2) . ?
O15 H5 0.801(19) . ?
O15 H6 0.818(19) . ?
C12 C18 1.387(2) . ?
C12 C6 1.505(2) . ?
C5 C11 1.504(2) . ?
C10 C16 1.389(2) . ?
C10 C4 1.516(2) . ?
C1 C7 1.515(2) . ?
C7 C13 1.394(2) . ?
C8 C14 1.387(2) . ?
C8 C2 1.512(2) . ?
C15 C20 1.395(3) . ?
C15 H15A 0.9500 . ?
C11 C17 1.388(2) . ?
O13 H2 0.827(19) . ?
O13 H1 0.808(19) . ?
C16 C20 1.393(3) . ?
C16 H16A 0.9500 . ?
C17 C21 1.393(3) . ?
C17 H17A 0.9500 . ?
C19 C13 1.394(3) . ?
C19 C14 1.395(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C14 H14A 0.9500 . ?
C18 C21 1.394(3) . ?
C18 H18A 0.9500 . ?
C13 H13A 0.9500 . ?
C21 H21A 0.9500 . ?
N4 C22 1.327(3) . ?
N4 C23 1.380(3) . ?
N4 H4A 0.8800 . ?
N5 C22 1.326(3) . ?
N5 C24 1.379(2) . ?
N5 H5A 0.8800 . ?
N6 C25 1.328(3) . ?
N6 C26 1.376(3) . ?
N6 H6A 0.8800 . ?
N7 C25 1.325(3) . ?
N7 C27 1.373(3) . ?
N7 H7A 0.8800 . ?
C25 H25A 0.9500 . ?
C23 C24 1.362(3) . ?
C23 H23A 0.9500 . ?
C22 H22A 0.9500 . ?
C24 H24A 0.9500 . ?
C27 C26 1.358(3) . ?
C27 H27A 0.9500 . ?
C26 H26A 0.9500 . ?

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 Pu1 O4 79.60(5) . . ?
O2 Pu1 O1 128.46(4) . . ?
O4 Pu1 O1 144.91(4) . . ?
O2 Pu1 O5 78.99(5) . . ?
O4 Pu1 O5 76.74(5) . . ?
O1 Pu1 O5 87.71(5) . . ?
O2 Pu1 O3 88.09(5) . . ?
O4 Pu1 O3 128.54(4) . . ?
O1 Pu1 O3 78.58(4) . . ?
O5 Pu1 O3 149.17(5) . . ?
O2 Pu1 O6 146.41(5) . . ?
O4 Pu1 O6 87.82(5) . . ?
O1 Pu1 O6 77.40(5) . . ?
O5 Pu1 O6 128.33(4) . . ?
O3 Pu1 O6 75.62(5) . . ?
O2 Pu1 N2 72.64(5) . . ?
O4 Pu1 N2 64.22(4) . . ?
O1 Pu1 N2 137.46(5) . . ?
O5 Pu1 N2 134.81(5) . . ?
O3 Pu1 N2 64.41(5) . . ?
O6 Pu1 N2 73.84(4) . . ?
O2 Pu1 N1 64.48(5) . . ?
O4 Pu1 N1 138.51(5) . . ?
O1 Pu1 N1 64.02(4) . . ?
O5 Pu1 N1 76.64(4) . . ?
O3 Pu1 N1 72.53(4) . . ?
O6 Pu1 N1 133.65(5) . . ?
N2 Pu1 N1 118.90(5) . . ?
O2 Pu1 N3 139.33(5) . . ?
O4 Pu1 N3 75.20(5) . . ?
O1 Pu1 N3 69.71(4) . . ?
O5 Pu1 N3 64.56(4) . . ?
O3 Pu1 N3 132.55(5) . . ?
O6 Pu1 N3 63.85(4) . . ?
N2 Pu1 N3 121.42(4) . . ?
N1 Pu1 N3 119.54(5) . . ?
C1 O1 Pu1 127.89(11) . . ?
C3 O3 Pu1 126.44(11) . . ?
C2 O2 Pu1 128.02(11) . . ?
C4 O4 Pu1 127.89(11) . . ?
C6 O6 Pu1 125.70(11) . . ?
C5 O5 Pu1 125.91(11) . . ?
C9 N2 C10 120.00(15) . . ?
C9 N2 Pu1 119.93(11) . . ?
C10 N2 Pu1 120.03(11) . . ?
H3 O14 H4 116(4) . . ?
C7 N1 C8 120.00(15) . . ?
C7 N1 Pu1 120.36(11) . . ?
C8 N1 Pu1 119.48(11) . . ?
O9 C3 O3 126.28(17) . . ?
O9 C3 C9 118.78(16) . . ?
O3 C3 C9 114.93(14) . . ?
C11 N3 C12 119.83(14) . . ?
C11 N3 Pu1 119.68(11) . . ?
C12 N3 Pu1 120.28(11) . . ?
N2 C9 C15 121.66(16) . . ?
N2 C9 C3 114.18(14) . . ?
C15 C9 C3 124.16(15) . . ?
H5 O15 H6 109(4) . . ?
N3 C12 C18 122.07(16) . . ?
N3 C12 C6 113.89(14) . . ?
C18 C12 C6 124.03(16) . . ?
O11 C5 O5 126.25(17) . . ?
O11 C5 C11 118.18(16) . . ?
O5 C5 C11 115.57(15) . . ?
N2 C10 C16 122.09(16) . . ?
N2 C10 C4 113.48(14) . . ?
C16 C10 C4 124.41(15) . . ?
O7 C1 O1 125.78(16) . . ?
O7 C1 C7 120.19(16) . . ?
O1 C1 C7 114.03(14) . . ?
N1 C7 C13 121.82(16) . . ?
N1 C7 C1 113.43(14) . . ?
C13 C7 C1 124.75(15) . . ?
O12 C6 O6 125.57(16) . . ?
O12 C6 C12 119.43(15) . . ?
O6 C6 C12 115.00(14) . . ?
N1 C8 C14 122.04(15) . . ?
N1 C8 C2 113.68(14) . . ?
C14 C8 C2 124.28(15) . . ?
C9 C15 C20 118.69(16) . . ?
C9 C15 H15A 120.7 . . ?
C20 C15 H15A 120.7 . . ?
N3 C11 C17 122.04(16) . . ?
N3 C11 C5 114.14(14) . . ?
C17 C11 C5 123.81(16) . . ?
O8 C2 O2 125.71(16) . . ?
O8 C2 C8 120.07(16) . . ?
O2 C2 C8 114.19(14) . . ?
O10 C4 O4 126.04(17) . . ?
O10 C4 C10 120.31(16) . . ?
O4 C4 C10 113.62(14) . . ?
H2 O13 H1 115(5) . . ?
C10 C16 C20 118.29(17) . . ?
C10 C16 H16A 120.9 . . ?
C20 C16 H16A 120.9 . . ?
C11 C17 C21 118.52(17) . . ?
C11 C17 H17A 120.7 . . ?
C21 C17 H17A 120.7 . . ?
C13 C19 C14 119.72(16) . . ?
C13 C19 H19A 120.1 . . ?
C14 C19 H19A 120.1 . . ?
C16 C20 C15 119.25(17) . . ?
C16 C20 H20A 120.4 . . ?
C15 C20 H20A 120.4 . . ?
C8 C14 C19 118.24(16) . . ?
C8 C14 H14A 120.9 . . ?
C19 C14 H14A 120.9 . . ?
C12 C18 C21 118.37(17) . . ?
C12 C18 H18A 120.8 . . ?
C21 C18 H18A 120.8 . . ?
C19 C13 C7 118.16(16) . . ?
C19 C13 H13A 120.9 . . ?
C7 C13 H13A 120.9 . . ?
C17 C21 C18 119.15(17) . . ?
C17 C21 H21A 120.4 . . ?
C18 C21 H21A 120.4 . . ?
C22 N4 C23 108.87(17) . . ?
C22 N4 H4A 125.6 . . ?
C23 N4 H4A 125.6 . . ?
C22 N5 C24 109.10(17) . . ?
C22 N5 H5A 125.5 . . ?
C24 N5 H5A 125.5 . . ?
C25 N6 C26 108.48(18) . . ?
C25 N6 H6A 125.8 . . ?
C26 N6 H6A 125.8 . . ?
C25 N7 C27 108.88(18) . . ?
C25 N7 H7A 125.6 . . ?
C27 N7 H7A 125.6 . . ?
N7 C25 N6 108.84(18) . . ?
N7 C25 H25A 125.6 . . ?
N6 C25 H25A 125.6 . . ?
C24 C23 N4 106.81(17) . . ?
C24 C23 H23A 126.6 . . ?
N4 C23 H23A 126.6 . . ?
N5 C22 N4 108.62(17) . . ?
N5 C22 H22A 125.7 . . ?
N4 C22 H22A 125.7 . . ?
C23 C24 N5 106.61(17) . . ?
C23 C24 H24A 126.7 . . ?
N5 C24 H24A 126.7 . . ?
C26 C27 N7 106.80(19) . . ?
C26 C27 H27A 126.6 . . ?
N7 C27 H27A 126.6 . . ?
C27 C26 N6 107.01(19) . . ?
C27 C26 H26A 126.5 . . ?
N6 C26 H26A 126.5 . . ?

_refine_diff_density_max         4.912
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.105

