# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_mo_tr_12_2908_0m
_database_code_depnum_ccdc_archive 'CCDC 1970778'
loop_
_audit_author_name
_audit_author_address
'Thomas Radoske'
;HZDR
Germany
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N4 O4 U'
_chemical_formula_sum            'C33.94 H32 N4 O4 U'
_chemical_formula_weight         797.94
_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'
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'

_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      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'

_cell_length_a                   14.6015(7)
_cell_length_b                   14.6038(8)
_cell_length_c                   13.9168(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2967.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      28.323
_cell_measurement_theta_min      3.151
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.515
_exptl_absorpt_correction_T_max  0.6035
_exptl_absorpt_correction_T_min  0.2053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1568 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.3402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1551
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            172988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      105.87
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ 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                2210
_reflns_number_total             3709
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00325(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.243
_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)+12.0209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H17C(0.4) H17D(0.4) H17A(0.6) H17B(0.6)
 N2A(0.4) H9A(0.5) H9B(0.5) H8A(0.55) H8B(0.55) H8BC(0.45) H8BD(0.45) N1(0.55)
 C7(0.55) H7(0.55) C16A(0.4) H16A(0.4) C2A(0.45) H2A(0.45) C3A(0.45) H3A(0.45)
 C4A(0.45) H4A(0.45) C5A(0.45) H5A(0.45) C6A(0.45) C4(0.55) H4(0.55) C5(0.55)
 H5(0.55) C6(0.55) C15A(0.4) C14A(0.4) H14A(0.4) C13A(0.4) H13A(0.4) C12A(0.4)
 H12A(0.4) C11A(0.4) H11A(0.4) C3(0.55) H3(0.55) O1(0.55) C2(0.55) H2(0.55)
 O2A(0.4) N2(0.6) C16(0.6) H16(0.6) C15(0.6) O2(0.6) C14(0.6) H14(0.6) C13(0.6)
 H13(0.6) C12(0.6) H12(0.6) C11(0.6) H11(0.6) N1A(0.45) C7A(0.45) H7A(0.45)
 O1A(0.45)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17C,H17D), C17(H17A,H17B), C9(H9A,H9B), C8(H8A,H8B),
 C8(H8BC,H8BD)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C16A(H16A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C4(H4), C5(H5),
 C14A(H14A), C13A(H13A), C12A(H12A), C11A(H11A), C3(H3), C2(H2), C16(H16),
 C14(H14), C13(H13), C12(H12), C11(H11), C7A(H7A)
3.c Fitted hexagon refined as free rotating group:
 C1(C2A,C3A,C4A,C5A,C6A), C10(C15A,C14A,C13A,C12A,C11A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U2 U 0.2500 0.7500 0.5000 0.01114(9) Uani 1 4 d S T P . .
U1 U 0.2500 0.2500 1.0000 0.01119(9) Uani 1 4 d S T P . .
C18 C -0.0321(3) 0.7500 0.5000 0.0188(9) Uani 1 2 d S T P C .
H18A H -0.0721 0.6953 0.5000 0.023 Uiso 0.5 1 calc R . . . .
H18B H -0.0721 0.8047 0.5000 0.023 Uiso 0.5 1 calc R . . . .
C17 C 0.0248(2) 0.7501(4) 0.4080(2) 0.0184(6) Uani 1 1 d . . . . .
H17C H -0.0143 0.7309 0.3534 0.022 Uiso 0.4 1 calc R . . A 2
H17D H 0.0466 0.8130 0.3949 0.022 Uiso 0.4 1 calc R . . A 2
H17A H 0.0463 0.6870 0.3949 0.022 Uiso 0.6 1 calc R . . B 1
H17B H -0.0145 0.7692 0.3536 0.022 Uiso 0.6 1 calc R . . B 1
N2A N 0.1036(5) 0.6886(5) 0.4146(5) 0.0055(14) Uiso 0.4 1 d . . . C 2
C9 C 0.2500 0.5324(3) 1.0000 0.0189(9) Uani 1 2 d S T P F .
H9A H 0.3047 0.5724 1.0000 0.023 Uiso 0.5 1 calc R . . . .
H9B H 0.1953 0.5724 1.0000 0.023 Uiso 0.5 1 calc R . . . .
C8 C 0.2500(4) 0.4755(2) 1.0917(2) 0.0183(6) Uani 1 1 d . . . . .
H8A H 0.3130 0.4536 1.1046 0.022 Uiso 0.55 1 calc R . . D 1
H8B H 0.2310 0.5146 1.1463 0.022 Uiso 0.55 1 calc R . . D 1
H8BC H 0.2689 0.5146 1.1463 0.022 Uiso 0.45 1 calc R . . E 2
H8BD H 0.1869 0.4537 1.1046 0.022 Uiso 0.45 1 calc R . . E 2
N1 N 0.1884(4) 0.3966(4) 1.0855(5) 0.0183(14) Uani 0.55 1 d . . . F 1
C7 C 0.1088(5) 0.4073(5) 1.1228(6) 0.0215(17) Uani 0.55 1 d . . . F 1
H7 H 0.0953 0.4663 1.1478 0.026 Uiso 0.55 1 calc R . . F 1
C16A C 0.0920(6) 0.6089(6) 0.3778(7) 0.0083(17) Uiso 0.4 1 d . . . C 2
H16A H 0.0325 0.5962 0.3535 0.010 Uiso 0.4 1 calc R . . C 2
C1 C 0.05401(19) 0.2515(3) 1.1204(2) 0.0194(6) Uani 1 1 d . . . . .
C2A C -0.0156(3) 0.3150(3) 1.1351(5) 0.021(2) Uiso 0.45 1 d G . . G 2
H2A H -0.0035 0.3785 1.1276 0.026 Uiso 0.45 1 calc R . . G 2
C3A C -0.1027(3) 0.2855(5) 1.1608(8) 0.029(5) Uiso 0.45 1 d G . . G 2
H3A H -0.1502 0.3288 1.1708 0.035 Uiso 0.45 1 calc R . . G 2
C4A C -0.1203(3) 0.1925(5) 1.1717(7) 0.028(4) Uiso 0.45 1 d G . . G 2
H4A H -0.1798 0.1723 1.1893 0.034 Uiso 0.45 1 calc R . . G 2
C5A C -0.0507(4) 0.1291(3) 1.1571(6) 0.022(2) Uiso 0.45 1 d G . . G 2
H5A H -0.0627 0.0655 1.1646 0.026 Uiso 0.45 1 calc R . . G 2
C6A C 0.0364(3) 0.1586(3) 1.1314(4) 0.0129(17) Uiso 0.45 1 d G . . G 2
C4 C -0.1203(7) 0.3053(9) 1.1685(9) 0.035(3) Uani 0.55 1 d . . . F 1
H4 H -0.1800 0.3269 1.1838 0.042 Uiso 0.55 1 calc R . . F 1
C5 C -0.0513(5) 0.3690(6) 1.1562(7) 0.031(2) Uani 0.55 1 d . . . F 1
H5 H -0.0635 0.4324 1.1646 0.037 Uiso 0.55 1 calc R . . F 1
C6 C 0.0373(5) 0.3390(6) 1.1308(6) 0.0216(17) Uani 0.55 1 d . . . F 1
C10 C 0.2513(3) 0.55396(19) 0.3796(2) 0.0185(6) Uani 1 1 d . . . . .
C15A C 0.1584(3) 0.5362(3) 0.3689(4) 0.0081(17) Uiso 0.4 1 d G . . C 2
C14A C 0.1290(3) 0.4489(4) 0.3436(6) 0.016(2) Uiso 0.4 1 d G . . C 2
H14A H 0.0655 0.4367 0.3363 0.019 Uiso 0.4 1 calc R . . C 2
C13A C 0.1926(5) 0.3794(3) 0.3291(8) 0.023(4) Uiso 0.4 1 d G . . C 2
H13A H 0.1725 0.3198 0.3119 0.028 Uiso 0.4 1 calc R . . C 2
C12A C 0.2855(5) 0.3972(3) 0.3399(8) 0.026(5) Uiso 0.4 1 d G . . C 2
H12A H 0.3290 0.3497 0.3300 0.031 Uiso 0.4 1 calc R . . C 2
C11A C 0.3149(3) 0.4845(3) 0.3651(5) 0.0156(19) Uiso 0.4 1 d G . . C 2
H11A H 0.3785 0.4966 0.3725 0.019 Uiso 0.4 1 calc R . . C 2
C3 C -0.1075(7) 0.2143(10) 1.1602(9) 0.033(2) Uani 0.55 1 d . . . F 1
H3 H -0.1566 0.1727 1.1700 0.040 Uiso 0.55 1 calc R . . F 1
O1 O 0.1364(3) 0.2131(4) 1.0994(4) 0.0221(12) Uani 0.55 1 d . . . G 1
C2 C -0.0188(6) 0.1823(6) 1.1363(6) 0.0281(19) Uani 0.55 1 d . . . F 1
H2 H -0.0064 0.1187 1.1306 0.034 Uiso 0.55 1 calc R . . F 1
O2A O 0.2872(4) 0.6362(4) 0.4009(4) 0.0079(12) Uiso 0.4 1 d . . . C 2
N2 N 0.3960(4) 0.6888(4) 0.4135(5) 0.0211(14) Uani 0.6 1 d . . . C 1
C16 C 0.4069(5) 0.6081(5) 0.3775(6) 0.0241(16) Uani 0.6 1 d . . . C 1
H16 H 0.4663 0.5940 0.3537 0.029 Uiso 0.6 1 calc R . . C 1
C15 C 0.3389(5) 0.5374(5) 0.3695(6) 0.0244(17) Uani 0.6 1 d . . . C 1
O2 O 0.2127(4) 0.6365(3) 0.4005(4) 0.0250(12) Uani 0.6 1 d . . . C 1
C14 C 0.3681(6) 0.4488(5) 0.3438(7) 0.034(2) Uani 0.6 1 d . . . C 1
H14 H 0.4315 0.4366 0.3350 0.041 Uiso 0.6 1 calc R . . C 1
C13 C 0.3055(9) 0.3808(7) 0.3317(9) 0.037(3) Uani 0.6 1 d . . . C 1
H13 H 0.3273 0.3215 0.3157 0.045 Uiso 0.6 1 calc R . . C 1
C12 C 0.2146(9) 0.3924(7) 0.3409(9) 0.037(2) Uani 0.6 1 d . . . C 1
H12 H 0.1735 0.3426 0.3320 0.044 Uiso 0.6 1 calc R . . C 1
C11 C 0.1816(6) 0.4811(5) 0.3643(6) 0.0302(18) Uani 0.6 1 d . . . C 1
H11 H 0.1179 0.4934 0.3698 0.036 Uiso 0.6 1 calc R . . C 1
N1A N 0.1883(5) 0.1038(4) 1.0856(5) 0.0103(14) Uiso 0.45 1 d . . . G 2
C7A C 0.1089(5) 0.0921(6) 1.1218(7) 0.0129(17) Uiso 0.45 1 d . . . G 2
H7A H 0.0959 0.0324 1.1452 0.016 Uiso 0.45 1 calc R . . G 2
O1A O 0.1364(4) 0.2871(4) 1.0993(4) 0.0127(12) Uiso 0.45 1 d . . . G 2


_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
U2 N2A 2.605(7) 2_565 ?
U2 N2A 2.605(7) . ?
U2 N2A 2.605(7) 3_566 ?
U2 N2A 2.605(7) 4_556 ?
U2 O2A 2.227(6) 4_556 ?
U2 O2A 2.227(6) 3_566 ?
U2 O2A 2.227(6) 2_565 ?
U2 O2A 2.227(6) . ?
U2 O2 2.228(5) 2_565 ?
U2 O2 2.228(5) . ?
U2 O2 2.228(5) 3_566 ?
U2 O2 2.228(5) 4_556 ?
U1 O1 2.226(5) . ?
U1 O1 2.226(5) 4_557 ?
U1 O1 2.226(5) 3_557 ?
U1 O1 2.226(5) 2 ?
U1 N1A 2.605(7) . ?
U1 N1A 2.605(7) 3_557 ?
U1 N1A 2.605(7) 4_557 ?
U1 N1A 2.605(7) 2 ?
U1 O1A 2.226(6) 3_557 ?
U1 O1A 2.226(6) . ?
U1 O1A 2.226(6) 2 ?
U1 O1A 2.226(6) 4_557 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.527(4) . ?
C18 C17 1.527(4) 3_566 ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 N2A 1.463(8) . ?
C17 N2 1.463(7) 2_565 ?
N2A C16A 1.283(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.523(4) 4_557 ?
C9 C8 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 N1 1.464(7) . ?
C8 N1A 1.469(8) 2 ?
N1 C7 1.282(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.448(11) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.444(9) . ?
C1 C2A 1.3900 . ?
C1 C6A 1.3900 . ?
C1 C6 1.309(8) . ?
C1 O1 1.360(6) . ?
C1 C2 1.483(8) . ?
C1 O1A 1.343(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.441(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(13) . ?
C4 C3 1.347(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(10) . ?
C10 C15A 1.3900 . ?
C10 C11A 1.3900 . ?
C10 O2A 1.343(7) . ?
C10 C15 1.309(8) . ?
C10 O2 1.362(6) . ?
C10 C11 1.489(8) . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.416(12) . ?
C2 H2 0.9500 . ?
N2 C17 1.463(7) 2_565 ?
N2 C16 1.290(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.437(10) . ?
C15 C14 1.409(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.361(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.344(15) . ?
C12 H12 0.9500 . ?
C12 C11 1.419(12) . ?
C11 H11 0.9500 . ?
N1A C8 1.469(8) 2 ?
N1A C7A 1.276(10) . ?
C7A H7A 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
N2A U2 N2A 69.7(3) 4_556 2_565 ?
N2A U2 N2A 139.7(3) 2_565 3_566 ?
N2A U2 N2A 125.7(3) 4_556 3_566 ?
N2A U2 N2A 139.7(3) 4_556 . ?
N2A U2 N2A 69.7(3) 3_566 . ?
N2A U2 N2A 125.7(3) 2_565 . ?
O2A U2 N2A 70.2(2) 2_565 2_565 ?
O2A U2 N2A 80.0(2) 3_566 2_565 ?
O2A U2 N2A 137.7(2) 4_556 2_565 ?
O2A U2 N2A 76.9(2) . 2_565 ?
O2A U2 N2A 80.0(2) 4_556 . ?
O2A U2 N2A 76.9(2) 3_566 4_556 ?
O2A U2 N2A 80.0(2) . 4_556 ?
O2A U2 N2A 70.2(2) 4_556 4_556 ?
O2A U2 N2A 137.7(2) 3_566 . ?
O2A U2 N2A 137.7(2) 2_565 4_556 ?
O2A U2 N2A 76.9(2) 2_565 . ?
O2A U2 N2A 80.0(2) 2_565 3_566 ?
O2A U2 N2A 137.7(2) . 3_566 ?
O2A U2 N2A 70.2(2) 3_566 3_566 ?
O2A U2 N2A 76.9(2) 4_556 3_566 ?
O2A U2 N2A 70.2(2) . . ?
O2A U2 O2A 103.5(3) 3_566 4_556 ?
O2A U2 O2A 103.5(3) 2_565 . ?
O2A U2 O2A 83.5(3) 4_556 . ?
O2A U2 O2A 83.5(3) 3_566 2_565 ?
O2A U2 O2A 151.8(3) 4_556 2_565 ?
O2A U2 O2A 151.8(3) 3_566 . ?
O2 U2 O2 151.7(3) 2_565 4_556 ?
O2 U2 O2 83.8(3) . 4_556 ?
O2 U2 O2 103.2(3) . 2_565 ?
O2 U2 O2 103.2(3) 3_566 4_556 ?
O2 U2 O2 151.7(3) . 3_566 ?
O2 U2 O2 83.8(3) 3_566 2_565 ?
O1 U1 O1 103.2(3) . 2 ?
O1 U1 O1 83.7(3) 2 4_557 ?
O1 U1 O1 151.9(3) . 4_557 ?
O1 U1 O1 83.7(3) . 3_557 ?
O1 U1 O1 151.9(3) 2 3_557 ?
O1 U1 O1 103.2(3) 3_557 4_557 ?
N1A U1 N1A 139.6(3) . 3_557 ?
N1A U1 N1A 139.6(3) 2 4_557 ?
N1A U1 N1A 70.0(3) . 4_557 ?
N1A U1 N1A 125.6(3) 4_557 3_557 ?
N1A U1 N1A 125.5(3) . 2 ?
N1A U1 N1A 70.0(3) 2 3_557 ?
O1A U1 N1A 76.9(2) . 2 ?
O1A U1 N1A 70.0(2) 3_557 3_557 ?
O1A U1 N1A 80.0(2) 4_557 2 ?
O1A U1 N1A 137.8(2) 4_557 . ?
O1A U1 N1A 76.9(2) 4_557 3_557 ?
O1A U1 N1A 76.9(2) 3_557 4_557 ?
O1A U1 N1A 70.0(2) 2 2 ?
O1A U1 N1A 80.0(2) 2 4_557 ?
O1A U1 N1A 137.8(2) 2 3_557 ?
O1A U1 N1A 70.0(2) 4_557 4_557 ?
O1A U1 N1A 80.0(2) . 3_557 ?
O1A U1 N1A 137.8(2) . 4_557 ?
O1A U1 N1A 137.8(2) 3_557 2 ?
O1A U1 N1A 80.0(2) 3_557 . ?
O1A U1 N1A 76.9(2) 2 . ?
O1A U1 N1A 70.0(2) . . ?
O1A U1 O1A 83.7(3) 2 4_557 ?
O1A U1 O1A 151.8(3) 3_557 2 ?
O1A U1 O1A 103.2(3) 3_557 4_557 ?
O1A U1 O1A 83.7(3) 3_557 . ?
O1A U1 O1A 103.2(3) 2 . ?
O1A U1 O1A 151.8(3) 4_557 . ?
H18A C18 H18B 107.6 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 3_566 . ?
C17 C18 H18B 108.7 3_566 . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C17 114.0(4) . 3_566 ?
C18 C17 H17C 109.2 . . ?
C18 C17 H17D 109.2 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17C C17 H17D 107.9 . . ?
H17A C17 H17B 107.8 . . ?
N2A C17 C18 112.1(4) . . ?
N2A C17 H17C 109.2 . . ?
N2A C17 H17D 109.2 . . ?
N2 C17 C18 112.7(4) 2_565 . ?
N2 C17 H17A 109.0 2_565 . ?
N2 C17 H17B 109.0 2_565 . ?
C17 N2A U2 117.6(4) . . ?
C16A N2A U2 127.1(6) . . ?
C16A N2A C17 115.3(6) . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 4_557 . ?
C8 C9 H9B 108.8 4_557 . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C8 113.8(4) . 4_557 ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C9 C8 H8BC 109.1 . . ?
C9 C8 H8BD 109.1 . . ?
H8A C8 H8B 107.9 . . ?
H8BC C8 H8BD 107.8 . . ?
N1 C8 C9 112.4(4) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1A C8 C9 112.5(4) 2 . ?
N1A C8 H8BC 109.1 2 . ?
N1A C8 H8BD 109.1 2 . ?
C8 N1 U1 117.4(4) . . ?
C7 N1 U1 126.7(5) . . ?
C7 N1 C8 115.9(6) . . ?
N1 C7 H7 116.5 . . ?
N1 C7 C6 126.9(7) . . ?
C6 C7 H7 116.5 . . ?
N2A C16A H16A 116.1 . . ?
N2A C16A C15A 127.7(8) . . ?
C15A C16A H16A 116.1 . . ?
C2A C1 C6A 120.0 . . ?
C6 C1 O1 126.3(5) . . ?
C6 C1 C2 121.0(5) . . ?
O1 C1 C2 112.6(5) . . ?
O1A C1 C2A 115.4(4) . . ?
O1A C1 C6A 124.6(4) . . ?
C1 C2A H2A 120.0 . . ?
C3A C2A C1 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1 C6A C7A 120.8(5) . . ?
C5A C6A C1 120.0 . . ?
C5A C6A C7A 119.1(5) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.5(12) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(9) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 122.0(6) . . ?
C1 C6 C5 120.1(7) . . ?
C5 C6 C7 117.8(7) . . ?
C15A C10 C11A 120.0 . . ?
O2A C10 C15A 124.8(4) . . ?
O2A C10 C11A 115.1(4) . . ?
C15 C10 O2 126.2(5) . . ?
C15 C10 C11 121.4(5) . . ?
O2 C10 C11 112.3(5) . . ?
C10 C15A C16A 120.6(5) . . ?
C10 C15A C14A 120.0 . . ?
C14A C15A C16A 119.3(5) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10 C11A H11A 120.0 . . ?
C12A C11A C10 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C4 C3 H3 120.9 . . ?
C4 C3 C2 118.2(12) . . ?
C2 C3 H3 120.9 . . ?
C1 O1 U1 133.9(4) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(9) . . ?
C3 C2 H2 121.1 . . ?
C10 O2A U2 135.1(4) . . ?
C17 N2 U2 117.5(4) 2_565 . ?
C16 N2 U2 126.5(5) . . ?
C16 N2 C17 116.0(6) . 2_565 ?
N2 C16 H16 116.6 . . ?
N2 C16 C15 126.9(7) . . ?
C15 C16 H16 116.6 . . ?
C10 C15 C16 122.3(6) . . ?
C10 C15 C14 119.5(6) . . ?
C14 C15 C16 118.1(7) . . ?
C10 O2 U2 133.6(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(9) . . ?
C13 C14 H14 120.1 . . ?
C14 C13 H13 118.0 . . ?
C12 C13 C14 124.0(12) . . ?
C12 C13 H13 118.0 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.2(11) . . ?
C11 C12 H12 120.9 . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 116.9(8) . . ?
C12 C11 H11 121.5 . . ?
C8 N1A U1 117.4(4) 2 . ?
C7A N1A U1 127.2(6) . . ?
C7A N1A C8 115.4(6) . 2 ?
C6A C7A H7A 116.1 . . ?
N1A C7A C6A 127.8(7) . . ?
N1A C7A H7A 116.1 . . ?
C1 O1A U1 135.2(4) . . ?

_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_cesalpn2_0m
_database_code_depnum_ccdc_archive 'CCDC 1970780'
loop_
_audit_author_name
_audit_author_address
'Thomas Radoske'
;HZDR
Germany
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Ce N4 O4'
_chemical_formula_sum            'C34 H32 Ce N4 O4'
_chemical_formula_weight         700.75
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5959(7)
_cell_length_b                   13.3829(10)
_cell_length_c                   13.4915(10)
_cell_angle_alpha                103.250(2)
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                97.822(2)
_cell_volume                     1457.03(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.457
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1210 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9123. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.457
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5296
_reflns_number_total             5963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.068
_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)+(0.0294P)²+1.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0613
_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 Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C25(H25a,H25b), C9(H9a,H9b), C10(H10a,H10b), C27(H27a,H27b),
 C26(H26a,H26b)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C28(H28), C22(H22), C7(H7), C16(H16), C5(H5), C20(H20), C33(H33),
 C2(H2), C19(H19), C31(H31), C30(H30), C3(H3), C4(H4), C24(H24), C32(H32),
 C14(H14), C21(H21), C13(H13), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_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
Ce1 Ce 0.00641(2) 0.24770(2) 0.24460(2) 0.01201(5) Uani 1 1 d . . . . .
O3 O 0.1766(2) 0.30181(14) 0.15562(14) 0.0178(4) Uani 1 1 d . . . . .
O2 O 0.0259(2) 0.08195(14) 0.23152(14) 0.0179(4) Uani 1 1 d . . . . .
O4 O -0.2421(2) 0.19512(14) 0.25907(14) 0.0188(4) Uani 1 1 d . . . . .
N1 N -0.1632(3) 0.35242(17) 0.14362(16) 0.0157(4) Uani 1 1 d . . . . .
O1 O 0.0632(2) 0.41413(14) 0.33390(14) 0.0193(4) Uani 1 1 d . . . . .
N3 N 0.3026(3) 0.25947(17) 0.34512(16) 0.0159(4) Uani 1 1 d . . . . .
N4 N 0.0111(3) 0.23915(17) 0.43411(16) 0.0163(5) Uani 1 1 d . . . . .
N2 N -0.1180(3) 0.13570(17) 0.05252(16) 0.0160(4) Uani 1 1 d . . . . .
C11 C -0.1643(3) 0.0358(2) 0.02099(19) 0.0159(5) Uani 1 1 d . . . . .
H11 H -0.2009 0.0064 -0.0523 0.019 Uiso 1 1 calc R . . . .
C6 C 0.0057(3) 0.5265(2) 0.2229(2) 0.0159(5) Uani 1 1 d . . . . .
C34 C -0.3080(3) 0.1224(2) 0.2982(2) 0.0173(5) Uani 1 1 d . . . . .
C8 C -0.3130(3) 0.2936(2) 0.06799(19) 0.0154(5) Uani 1 1 d . . . . .
H8A H -0.3889 0.3417 0.0579 0.019 Uiso 1 1 calc R . . . .
H8B H -0.3644 0.2392 0.0965 0.019 Uiso 1 1 calc R . . . .
C28 C -0.0901(3) 0.1786(2) 0.4629(2) 0.0184(6) Uani 1 1 d . . . . .
H28 H -0.0669 0.1784 0.5346 0.022 Uiso 1 1 calc R . . . .
C25 C 0.3255(3) 0.1969(2) 0.42094(19) 0.0171(5) Uani 1 1 d . . . . .
H25A H 0.4371 0.1833 0.4316 0.021 Uiso 1 1 calc R . . . .
H25B H 0.2506 0.1287 0.3929 0.021 Uiso 1 1 calc R . . . .
C12 C -0.1659(3) -0.0364(2) 0.0871(2) 0.0160(5) Uani 1 1 d . . . . .
C9 C -0.2804(3) 0.2422(2) -0.03703(19) 0.0173(5) Uani 1 1 d . . . . .
H9A H -0.2695 0.2952 -0.0771 0.021 Uiso 1 1 calc R . . . .
H9B H -0.3745 0.1870 -0.0770 0.021 Uiso 1 1 calc R . . . .
C10 C -0.1289(3) 0.1937(2) -0.02824(19) 0.0153(5) Uani 1 1 d . . . . .
H10A H -0.1311 0.1458 -0.0965 0.018 Uiso 1 1 calc R . . . .
H10B H -0.0323 0.2497 -0.0105 0.018 Uiso 1 1 calc R . . . .
C22 C 0.5710(3) 0.4617(2) 0.2875(2) 0.0202(6) Uani 1 1 d . . . . .
H22 H 0.6599 0.4648 0.3427 0.024 Uiso 1 1 calc R . . . .
C7 C -0.1287(3) 0.4503(2) 0.14940(19) 0.0169(5) Uani 1 1 d . . . . .
H7 H -0.1974 0.4759 0.1011 0.020 Uiso 1 1 calc R . . . .
C27 C 0.1475(3) 0.3053(2) 0.51639(19) 0.0179(5) Uani 1 1 d . . . . .
H27A H 0.1150 0.3196 0.5841 0.022 Uiso 1 1 calc R . . . .
H27B H 0.1760 0.3729 0.5000 0.022 Uiso 1 1 calc R . . . .
C16 C -0.0849(3) -0.0826(2) 0.2493(2) 0.0190(6) Uani 1 1 d . . . . .
H16 H -0.0236 -0.0657 0.3193 0.023 Uiso 1 1 calc R . . . .
C23 C 0.4344(3) 0.3835(2) 0.2656(2) 0.0168(5) Uani 1 1 d . . . . .
C5 C 0.0405(3) 0.6250(2) 0.2053(2) 0.0196(6) Uani 1 1 d . . . . .
H5 H -0.0218 0.6395 0.1459 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3062(3) 0.3754(2) 0.1802(2) 0.0156(5) Uani 1 1 d . . . . .
C20 C 0.4532(3) 0.5271(2) 0.1459(2) 0.0221(6) Uani 1 1 d . . . . .
H20 H 0.4587 0.5765 0.1056 0.027 Uiso 1 1 calc R . . . .
C33 C -0.4543(3) 0.0566(2) 0.2420(2) 0.0204(6) Uani 1 1 d . . . . .
H33 H -0.5053 0.0650 0.1763 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2174(3) 0.5848(2) 0.3802(2) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.2780 0.5722 0.4413 0.025 Uiso 1 1 calc R . . . .
C19 C 0.3189(3) 0.4475(2) 0.1199(2) 0.0197(6) Uani 1 1 d . . . . .
H19 H 0.2350 0.4418 0.0608 0.024 Uiso 1 1 calc R . . . .
C31 C -0.4545(3) -0.0331(2) 0.3769(2) 0.0219(6) Uani 1 1 d . . . . .
H31 H -0.5031 -0.0868 0.4028 0.026 Uiso 1 1 calc R . . . .
C30 C -0.3129(3) 0.0329(2) 0.4350(2) 0.0210(6) Uani 1 1 d . . . . .
H30 H -0.2662 0.0255 0.5020 0.025 Uiso 1 1 calc R . . . .
C3 C 0.2517(3) 0.6806(2) 0.3596(2) 0.0215(6) Uani 1 1 d . . . . .
H3 H 0.3370 0.7328 0.4059 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1631(3) 0.7016(2) 0.2719(2) 0.0211(6) Uani 1 1 d . . . . .
H4 H 0.1866 0.7679 0.2582 0.025 Uiso 1 1 calc R . . . .
C24 C 0.4302(3) 0.3134(2) 0.33362(19) 0.0177(5) Uani 1 1 d . . . . .
H24 H 0.5307 0.3070 0.3729 0.021 Uiso 1 1 calc R . . . .
C32 C -0.5250(4) -0.0202(2) 0.2810(2) 0.0228(6) Uani 1 1 d . . . . .
H32 H -0.6233 -0.0648 0.2413 0.027 Uiso 1 1 calc R . . . .
C14 C -0.2722(3) -0.2067(2) 0.1040(2) 0.0222(6) Uani 1 1 d . . . . .
H14 H -0.3393 -0.2737 0.0749 0.027 Uiso 1 1 calc R . . . .
C21 C 0.5785(3) 0.5349(2) 0.2296(2) 0.0220(6) Uani 1 1 d . . . . .
H21 H 0.6692 0.5901 0.2475 0.026 Uiso 1 1 calc R . . . .
C13 C -0.2607(3) -0.1365(2) 0.0444(2) 0.0201(6) Uani 1 1 d . . . . .
H13 H -0.3179 -0.1561 -0.0268 0.024 Uiso 1 1 calc R . . . .
C1 C 0.0938(3) 0.5052(2) 0.3121(2) 0.0165(5) Uani 1 1 d . . . . .
C17 C -0.0722(3) -0.0088(2) 0.19038(19) 0.0157(5) Uani 1 1 d . . . . .
C29 C -0.2368(3) 0.1104(2) 0.3966(2) 0.0170(5) Uani 1 1 d . . . . .
C15 C -0.1846(3) -0.1786(2) 0.2072(2) 0.0218(6) Uani 1 1 d . . . . .
H15 H -0.1936 -0.2264 0.2490 0.026 Uiso 1 1 calc R . . . .
C26 C 0.2949(3) 0.2530(2) 0.52608(19) 0.0187(6) Uani 1 1 d . . . . .
H26A H 0.2809 0.2018 0.5677 0.022 Uiso 1 1 calc R . . . .
H26B H 0.3913 0.3069 0.5649 0.022 Uiso 1 1 calc R . . . .


_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 O3 2.2090(17) . ?
Ce1 O2 2.2165(17) . ?
Ce1 O4 2.2156(18) . ?
Ce1 N1 2.574(2) . ?
Ce1 O1 2.2140(18) . ?
Ce1 N3 2.613(2) . ?
Ce1 N4 2.578(2) . ?
Ce1 N2 2.615(2) . ?
O3 C18 1.316(3) . ?
O2 C17 1.315(3) . ?
O4 C34 1.321(3) . ?
N1 C8 1.476(3) . ?
N1 C7 1.285(3) . ?
O1 C1 1.322(3) . ?
N3 C25 1.466(3) . ?
N3 C24 1.284(3) . ?
N4 C28 1.283(3) . ?
N4 C27 1.471(3) . ?
N2 C11 1.287(3) . ?
N2 C10 1.473(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.458(4) . ?
C6 C7 1.462(4) . ?
C6 C5 1.396(4) . ?
C6 C1 1.405(4) . ?
C34 C33 1.401(4) . ?
C34 C29 1.407(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.452(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.534(3) . ?
C12 C13 1.401(4) . ?
C12 C17 1.409(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.398(4) . ?
C22 C21 1.388(4) . ?
C7 H7 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.527(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(4) . ?
C16 C15 1.375(4) . ?
C23 C18 1.408(4) . ?
C23 C24 1.457(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(4) . ?
C18 C19 1.403(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(4) . ?
C20 C21 1.379(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.379(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C2 C1 1.408(4) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.380(4) . ?
C31 C32 1.380(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.375(4) . ?
C14 C15 1.391(4) . ?
C21 H21 0.9500 . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
O3 Ce1 O2 104.41(7) . . ?
O3 Ce1 O4 151.07(7) . . ?
O3 Ce1 N1 79.45(7) . . ?
O3 Ce1 O1 83.20(7) . . ?
O3 Ce1 N3 70.28(7) . . ?
O3 Ce1 N4 137.94(7) . . ?
O3 Ce1 N2 76.41(7) . . ?
O2 Ce1 N1 137.80(7) . . ?
O2 Ce1 N3 76.62(7) . . ?
O2 Ce1 N4 79.52(7) . . ?
O2 Ce1 N2 70.00(6) . . ?
O4 Ce1 O2 83.77(7) . . ?
O4 Ce1 N1 76.30(7) . . ?
O4 Ce1 N3 138.38(6) . . ?
O4 Ce1 N4 70.43(7) . . ?
O4 Ce1 N2 80.71(7) . . ?
N1 Ce1 N3 139.93(7) . . ?
N1 Ce1 N4 125.72(6) . . ?
N1 Ce1 N2 70.31(7) . . ?
O1 Ce1 O2 151.05(7) . . ?
O1 Ce1 O4 103.16(7) . . ?
O1 Ce1 N1 70.70(7) . . ?
O1 Ce1 N3 80.01(7) . . ?
O1 Ce1 N4 76.61(7) . . ?
O1 Ce1 N2 138.53(7) . . ?
N3 Ce1 N2 124.26(6) . . ?
N4 Ce1 N3 70.11(7) . . ?
N4 Ce1 N2 139.91(7) . . ?
C18 O3 Ce1 133.87(15) . . ?
C17 O2 Ce1 135.58(16) . . ?
C34 O4 Ce1 133.75(16) . . ?
C8 N1 Ce1 116.96(15) . . ?
C7 N1 Ce1 126.86(17) . . ?
C7 N1 C8 116.1(2) . . ?
C1 O1 Ce1 136.08(16) . . ?
C25 N3 Ce1 116.74(16) . . ?
C24 N3 Ce1 126.53(17) . . ?
C24 N3 C25 116.7(2) . . ?
C28 N4 Ce1 126.04(17) . . ?
C28 N4 C27 116.7(2) . . ?
C27 N4 Ce1 117.18(15) . . ?
C11 N2 Ce1 127.19(17) . . ?
C11 N2 C10 117.0(2) . . ?
C10 N2 Ce1 115.77(16) . . ?
N2 C11 H11 116.9 . . ?
N2 C11 C12 126.2(2) . . ?
C12 C11 H11 116.9 . . ?
C5 C6 C7 118.0(2) . . ?
C5 C6 C1 119.7(3) . . ?
C1 C6 C7 122.2(2) . . ?
O4 C34 C33 119.7(2) . . ?
O4 C34 C29 121.6(2) . . ?
C33 C34 C29 118.7(2) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.7(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N4 C28 H28 116.9 . . ?
N4 C28 C29 126.2(2) . . ?
C29 C28 H28 116.9 . . ?
N3 C25 H25A 109.4 . . ?
N3 C25 H25B 109.4 . . ?
N3 C25 C26 111.2(2) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C17 120.0(2) . . ?
C17 C12 C11 121.8(2) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.8(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N2 C10 C9 111.2(2) . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
N1 C7 C6 126.6(2) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N4 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
N4 C27 C26 111.6(2) . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(3) . . ?
C22 C23 C18 119.6(2) . . ?
C22 C23 C24 118.0(2) . . ?
C18 C23 C24 122.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
O3 C18 C23 121.6(2) . . ?
O3 C18 C19 119.7(2) . . ?
C19 C18 C23 118.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C1 C2 H2 119.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N3 C24 C23 125.7(2) . . ?
N3 C24 H24 117.1 . . ?
C23 C24 H24 117.1 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
O1 C1 C6 122.2(2) . . ?
O1 C1 C2 119.6(2) . . ?
C6 C1 C2 118.1(2) . . ?
O2 C17 C12 122.0(2) . . ?
O2 C17 C16 120.1(2) . . ?
C16 C17 C12 117.8(2) . . ?
C34 C29 C28 122.6(2) . . ?
C30 C29 C34 119.3(3) . . ?
C30 C29 C28 118.0(2) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 C25 114.1(2) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?

_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_pusp_151118_0ma
_database_code_depnum_ccdc_archive 'CCDC 1970783'
loop_
_audit_author_name
_audit_author_address
'Thomas Radoske'
;HZDR
Germany
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_mo_pusp_151118_0ma  
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.5 Ratio
RESPONSE: Crystals show disordered non-periodic layer sequence. Positions of heavy scatterers have a higher symmetry compared to organic surroundings resulting in unresolvable residual density reports. A more detailed description is given in the associated publication manuscript.
;
# Added during the CSD deposition process: Monday 09 December 2019 10:18 AM
# end Validation Reply Form

_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C34 H32 N4 O4 Pu)'
_chemical_formula_sum            'C34 H32 N4 O4 Pu'
_chemical_formula_weight         802.63
_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'
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'

_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      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'

_cell_length_a                   14.5910(8)
_cell_length_b                   14.5959(8)
_cell_length_c                   13.8205(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2943.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    109
_cell_measurement_theta_min      2.9074
_cell_measurement_theta_max      20.7818
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0372 after correction.
The Ratio of minimum to maximum transmission is 0.8834.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69587
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1988
_reflns_number_total             3664
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00186(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3664
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.266
_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)+21.3580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H8BC)=Sof(H8BD)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(N10A)=Sof(C7A)=Sof(H7A)=Sof(O1A)=1-
 FVAR(1)
 Sof(C1)=Sof(C6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C2)=
 Sof(H2)=Sof(H8AA)=Sof(H8AB)=Sof(N1)=Sof(C7)=Sof(H7)=Sof(O1)=FVAR(1)
 Sof(H17C)=Sof(H17D)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(N7A)=Sof(O2A)=Sof(C16A)=
 Sof(H16A)=1-FVAR(2)
 Sof(C10)=Sof(C15)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=
 Sof(C11)=Sof(H11)=Sof(H17A)=Sof(H17B)=Sof(N2)=Sof(O2)=Sof(C16)=Sof(H16)=FVAR(2)
 Fixed Sof: H9A(0.5) H9B(0.5) H18A(0.5) H18B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,H9B), C17(H17A,H17B), C17(H17C,H17D),
 C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C7(H7), C14(H14), C13(H13), C12(H12),
 C11(H11), C16(H16), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A),
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C16A(H16A)
4.c Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C10(C15,C14,C13,C12,C11), C1A(C2A,C3A,C4A,C5A,C6A),
 C10A(C11A,C12A,C13A,C14A,C15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pu1 Pu 0.2500 0.2500 0.0000 0.00904(10) Uani 1 4 d S TU P . .
C1 C 0.0542(4) 0.2449(6) -0.1204(10) 0.015(4) Uani 0.620(8) 1 d . U . A 1
C6 C 0.0378(5) 0.3382(5) -0.1306(9) 0.022(3) Uani 0.620(8) 1 d G U . A 1
C5 C -0.0496(6) 0.3691(5) -0.1536(8) 0.028(3) Uani 0.620(8) 1 d G U . A 1
H5 H -0.0609 0.4329 -0.1605 0.034 Uiso 0.620(8) 1 calc R . . A 1
C4 C -0.1206(5) 0.3067(6) -0.1664(11) 0.034(4) Uani 0.620(8) 1 d G U . A 1
H4 H -0.1804 0.3279 -0.1821 0.041 Uiso 0.620(8) 1 calc R . . A 1
C3 C -0.1042(5) 0.2134(6) -0.1562(10) 0.030(4) Uani 0.620(8) 1 d G U . A 1
H3 H -0.1527 0.1708 -0.1649 0.036 Uiso 0.620(8) 1 calc R . . A 1
C2 C -0.0167(6) 0.1825(5) -0.1332(8) 0.027(3) Uani 0.620(8) 1 d G U . A 1
H2 H -0.0055 0.1187 -0.1263 0.032 Uiso 0.620(8) 1 calc R . . A 1
C8 C 0.2505(7) 0.4747(3) -0.0921(3) 0.0158(8) Uani 1 1 d . U . . .
H8AA H 0.2312 0.5136 -0.1471 0.019 Uiso 0.620(8) 1 calc R . . A 1
H8AB H 0.3138 0.4535 -0.1049 0.019 Uiso 0.620(8) 1 calc R . . A 1
H8BC H 0.1872 0.4540 -0.1059 0.019 Uiso 0.380(8) 1 calc R . . A 2
H8BD H 0.2707 0.5136 -0.1468 0.019 Uiso 0.380(8) 1 calc R . . A 2
C9 C 0.2500 0.5320(4) 0.0000 0.0153(12) Uani 1 2 d S TU P A .
H9A H 0.1952 0.5720 -0.0003 0.018 Uiso 0.5 1 calc R . . . .
H9B H 0.3048 0.5720 0.0003 0.018 Uiso 0.5 1 calc R . . . .
N1 N 0.1899(7) 0.3952(7) -0.0862(8) 0.016(2) Uani 0.620(8) 1 d . U . A 1
C7 C 0.1107(8) 0.4056(9) -0.1211(10) 0.019(3) Uani 0.620(8) 1 d . U . A 1
H7 H 0.0969 0.4653 -0.1443 0.023 Uiso 0.620(8) 1 calc R . . A 1
Pu2 Pu 0.2500 0.7500 0.5000 0.00912(10) Uani 1 4 d S TU P . .
C10 C 0.2546(6) 0.5544(4) 0.3806(9) 0.014(4) Uani 0.614(8) 1 d . U . B 1
C15 C 0.1614(5) 0.5384(5) 0.3687(8) 0.018(3) Uani 0.614(8) 1 d G U . B 1
C14 C 0.1304(4) 0.4513(6) 0.3446(8) 0.027(3) Uani 0.614(8) 1 d G U . B 1
H14 H 0.0667 0.4403 0.3365 0.032 Uiso 0.614(8) 1 calc R . . B 1
C13 C 0.1927(6) 0.3801(5) 0.3323(11) 0.031(4) Uani 0.614(8) 1 d G U . B 1
H13 H 0.1715 0.3206 0.3159 0.038 Uiso 0.614(8) 1 calc R . . B 1
C12 C 0.2859(5) 0.3961(5) 0.3442(11) 0.030(4) Uani 0.614(8) 1 d G U . B 1
H12 H 0.3285 0.3475 0.3358 0.036 Uiso 0.614(8) 1 calc R . . B 1
C11 C 0.3169(4) 0.4832(6) 0.3683(8) 0.027(3) Uani 0.614(8) 1 d G U . B 1
H11 H 0.3806 0.4942 0.3764 0.032 Uiso 0.614(8) 1 calc R . . B 1
C17 C 0.0251(3) 0.7506(7) 0.4078(3) 0.0154(8) Uani 1 1 d . U . . .
H17A H -0.0140 0.7315 0.3528 0.018 Uiso 0.614(8) 1 calc R . . B 1
H17B H 0.0463 0.8138 0.3950 0.018 Uiso 0.614(8) 1 calc R . . B 1
H17C H 0.0455 0.6873 0.3936 0.018 Uiso 0.386(8) 1 calc R . . B 2
H17D H -0.0137 0.7712 0.3532 0.018 Uiso 0.386(8) 1 calc R . . B 2
N2 N 0.1043(7) 0.6901(8) 0.4132(8) 0.018(3) Uani 0.614(8) 1 d . U . B 1
O2 O 0.2889(6) 0.6373(6) 0.4019(7) 0.018(2) Uani 0.614(8) 1 d . U . B 1
O1 O 0.1377(6) 0.2117(6) -0.0979(7) 0.020(2) Uani 0.620(8) 1 d . U . A 1
C18 C -0.0321(4) 0.7500 0.5000 0.0152(12) Uani 1 2 d S TU P B .
H18A H -0.0721 0.6952 0.4996 0.018 Uiso 0.5 1 calc R . . . .
H18B H -0.0721 0.8048 0.5004 0.018 Uiso 0.5 1 calc R . . . .
C16 C 0.0935(9) 0.6116(9) 0.3792(10) 0.020(3) Uani 0.614(8) 1 d . U . B 1
H16 H 0.0334 0.5975 0.3574 0.024 Uiso 0.614(8) 1 calc R . . B 1
C1A C 0.0534(7) 0.2558(8) -0.1186(14) 0.011(6) Uiso 0.380(8) 1 d . U . A 2
C2A C -0.0174(9) 0.3179(6) -0.1333(12) 0.011(4) Uiso 0.380(8) 1 d G U . A 2
H2A H -0.0067 0.3817 -0.1254 0.013 Uiso 0.380(8) 1 calc R . . A 2
C3A C -0.1040(8) 0.2867(7) -0.1595(14) 0.018(5) Uiso 0.380(8) 1 d G U . A 2
H3A H -0.1524 0.3291 -0.1695 0.022 Uiso 0.380(8) 1 calc R . . A 2
C4A C -0.1196(7) 0.1934(8) -0.1710(14) 0.012(4) Uiso 0.380(8) 1 d G U . A 2
H4A H -0.1787 0.1721 -0.1888 0.014 Uiso 0.380(8) 1 calc R . . A 2
C5A C -0.0487(8) 0.1313(6) -0.1563(9) 0.012(4) Uiso 0.380(8) 1 d G U . A 2
H5A H -0.0594 0.0675 -0.1642 0.015 Uiso 0.380(8) 1 calc R . . A 2
C6A C 0.0378(7) 0.1625(7) -0.1302(11) 0.004(4) Uiso 0.380(8) 1 d G U . A 2
N10A N 0.1900(10) 0.1046(10) -0.0859(10) 0.005(3) Uiso 0.380(8) 1 d . U . A 2
C7A C 0.1101(11) 0.0912(11) -0.1232(12) 0.004(4) Uiso 0.380(8) 1 d . U . A 2
H7A H 0.0967 0.0320 -0.1478 0.005 Uiso 0.380(8) 1 calc R . . A 2
O1A O 0.1370(8) 0.2871(9) -0.0989(8) 0.003(3) Uiso 0.380(8) 1 d . U . A 2
C10A C 0.2432(8) 0.5531(7) 0.3803(14) 0.015(7) Uiso 0.386(8) 1 d . U . B 2
C11A C 0.1809(6) 0.4827(9) 0.3642(11) 0.010(4) Uiso 0.386(8) 1 d G U . B 2
H11A H 0.1170 0.4939 0.3702 0.012 Uiso 0.386(8) 1 calc R . . B 2
C12A C 0.2121(7) 0.3958(8) 0.3394(14) 0.020(5) Uiso 0.386(8) 1 d G U . B 2
H12A H 0.1696 0.3477 0.3284 0.025 Uiso 0.386(8) 1 calc R . . B 2
C13A C 0.3056(8) 0.3794(7) 0.3307(15) 0.016(5) Uiso 0.386(8) 1 d G U . B 2
H13A H 0.3270 0.3201 0.3137 0.019 Uiso 0.386(8) 1 calc R . . B 2
C14A C 0.3679(6) 0.4499(8) 0.3467(10) 0.014(4) Uiso 0.386(8) 1 d G U . B 2
H14A H 0.4318 0.4387 0.3408 0.017 Uiso 0.386(8) 1 calc R . . B 2
C15A C 0.3366(7) 0.5368(7) 0.3715(12) 0.007(4) Uiso 0.386(8) 1 d G U . B 2
N7A N 0.3953(9) 0.6904(9) 0.4144(10) 0.001(3) Uiso 0.386(8) 1 d . U . B 2
O2A O 0.2136(9) 0.6373(8) 0.4012(8) 0.005(3) Uiso 0.386(8) 1 d . U . B 2
C16A C 0.4082(11) 0.6097(12) 0.3773(12) 0.007(4) Uiso 0.386(8) 1 d . U . B 2
H16A H 0.4672 0.5962 0.3521 0.008 Uiso 0.386(8) 1 calc R . . B 2


_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 O1 2.197(9) 4 ?
Pu1 O1 2.197(9) 2 ?
Pu1 O1 2.197(9) 3 ?
Pu1 O1 2.197(9) . ?
Pu1 N10A 2.584(14) 3 ?
Pu1 N10A 2.584(14) . ?
Pu1 N10A 2.584(14) 4 ?
Pu1 N10A 2.584(14) 2 ?
Pu1 O1A 2.209(11) 2 ?
Pu1 O1A 2.209(11) . ?
Pu1 O1A 2.209(11) 4 ?
Pu1 O1A 2.209(11) 3 ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C1 O1 1.347(10) . ?
C6 C5 1.3900 . ?
C6 C7 1.455(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.523(5) . ?
C8 N1 1.462(12) . ?
C8 N10A 1.450(15) 2 ?
C9 C8 1.523(5) 4 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N1 C7 1.261(15) . ?
C7 H7 0.9500 . ?
Pu2 O2 2.206(8) 3_566 ?
Pu2 O2 2.206(8) . ?
Pu2 O2 2.206(8) 2_565 ?
Pu2 O2 2.206(8) 4_556 ?
Pu2 N7A 2.579(13) 2_565 ?
Pu2 N7A 2.579(13) 3_566 ?
Pu2 N7A 2.579(13) . ?
Pu2 N7A 2.579(13) 4_556 ?
Pu2 O2A 2.203(11) . ?
Pu2 O2A 2.203(11) 3_566 ?
Pu2 O2A 2.203(11) 2_565 ?
Pu2 O2A 2.203(11) 4_556 ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C10 O2 1.342(10) . ?
C15 C14 1.3900 . ?
C15 C16 1.465(14) . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 N2 1.456(12) . ?
C17 C18 1.523(5) . ?
C17 N7A 1.450(14) 2_565 ?
N2 C16 1.248(15) . ?
C18 C17 1.523(5) 3_566 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C16 H16 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A O1A 1.330(14) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.485(18) . ?
N10A C8 1.450(15) 2 ?
N10A C7A 1.29(2) . ?
C7A H7A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C10A O2A 1.334(15) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.493(18) . ?
N7A C17 1.450(14) 2_565 ?
N7A C16A 1.297(19) . ?
C16A H16A 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 Pu1 O1 104.0(5) 4 3 ?
O1 Pu1 O1 83.5(5) 3 . ?
O1 Pu1 O1 150.5(5) 4 . ?
O1 Pu1 O1 83.5(5) 4 2 ?
O1 Pu1 O1 150.5(5) 3 2 ?
O1 Pu1 O1 104.0(5) 2 . ?
N10A Pu1 N10A 69.6(6) . 4 ?
N10A Pu1 N10A 69.6(6) 3 2 ?
N10A Pu1 N10A 125.3(6) . 2 ?
N10A Pu1 N10A 140.4(6) 2 4 ?
N10A Pu1 N10A 140.4(6) . 3 ?
N10A Pu1 N10A 125.3(6) 3 4 ?
O1A Pu1 N10A 70.4(4) . . ?
O1A Pu1 N10A 137.6(5) . 4 ?
O1A Pu1 N10A 76.5(4) 4 3 ?
O1A Pu1 N10A 137.6(5) 4 . ?
O1A Pu1 N10A 76.5(4) 3 4 ?
O1A Pu1 N10A 80.2(4) 3 . ?
O1A Pu1 N10A 80.2(4) . 3 ?
O1A Pu1 N10A 80.2(4) 4 2 ?
O1A Pu1 N10A 70.4(4) 4 4 ?
O1A Pu1 N10A 137.6(5) 3 2 ?
O1A Pu1 N10A 80.2(4) 2 4 ?
O1A Pu1 N10A 70.4(4) 2 2 ?
O1A Pu1 N10A 76.5(4) 2 . ?
O1A Pu1 N10A 70.4(4) 3 3 ?
O1A Pu1 N10A 137.6(5) 2 3 ?
O1A Pu1 N10A 76.5(4) . 2 ?
O1A Pu1 O1A 103.5(6) . 2 ?
O1A Pu1 O1A 103.5(6) 4 3 ?
O1A Pu1 O1A 83.5(6) . 3 ?
O1A Pu1 O1A 83.5(6) 4 2 ?
O1A Pu1 O1A 151.6(7) 3 2 ?
O1A Pu1 O1A 151.6(7) . 4 ?
C6 C1 C2 120.0 . . ?
O1 C1 C6 122.1(7) . . ?
O1 C1 C2 117.9(7) . . ?
C1 C6 C7 121.8(8) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 118.2(8) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
H8AA C8 H8AB 107.8 . . ?
H8BC C8 H8BD 107.8 . . ?
C9 C8 H8AA 109.0 . . ?
C9 C8 H8AB 109.0 . . ?
C9 C8 H8BC 109.0 . . ?
C9 C8 H8BD 109.0 . . ?
N1 C8 H8AA 109.0 . . ?
N1 C8 H8AB 109.0 . . ?
N1 C8 C9 112.7(6) . . ?
N10A C8 H8BC 109.0 2 . ?
N10A C8 H8BD 109.0 2 . ?
N10A C8 C9 113.1(7) 2 . ?
C8 C9 C8 113.4(5) . 4 ?
C8 C9 H9A 108.9 4 . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 4 . ?
H9A C9 H9B 107.7 . . ?
C8 N1 Pu1 118.1(7) . . ?
C7 N1 Pu1 125.9(9) . . ?
C7 N1 C8 116.0(10) . . ?
C6 C7 H7 115.7 . . ?
N1 C7 C6 128.5(12) . . ?
N1 C7 H7 115.7 . . ?
O2 Pu2 O2 104.1(5) 2_565 . ?
O2 Pu2 O2 150.2(5) 3_566 . ?
O2 Pu2 O2 83.6(5) 4_556 . ?
O2 Pu2 O2 83.6(5) 3_566 2_565 ?
O2 Pu2 O2 150.2(5) 4_556 2_565 ?
O2 Pu2 O2 104.1(5) 3_566 4_556 ?
N7A Pu2 N7A 69.4(6) . 3_566 ?
N7A Pu2 N7A 69.4(6) 2_565 4_556 ?
N7A Pu2 N7A 125.4(6) 3_566 4_556 ?
N7A Pu2 N7A 140.6(6) 3_566 2_565 ?
N7A Pu2 N7A 140.6(6) . 4_556 ?
N7A Pu2 N7A 125.4(6) . 2_565 ?
O2A Pu2 N7A 70.2(4) . . ?
O2A Pu2 N7A 76.7(4) . 2_565 ?
O2A Pu2 N7A 76.7(4) 3_566 4_556 ?
O2A Pu2 N7A 137.3(4) 3_566 . ?
O2A Pu2 N7A 70.2(4) 2_565 2_565 ?
O2A Pu2 N7A 76.7(4) 2_565 . ?
O2A Pu2 N7A 70.2(4) 4_556 4_556 ?
O2A Pu2 N7A 80.5(4) 4_556 . ?
O2A Pu2 N7A 80.5(4) 3_566 2_565 ?
O2A Pu2 N7A 137.3(4) . 3_566 ?
O2A Pu2 N7A 137.3(4) 4_556 2_565 ?
O2A Pu2 N7A 70.2(4) 3_566 3_566 ?
O2A Pu2 N7A 137.3(4) 2_565 4_556 ?
O2A Pu2 N7A 80.5(4) 2_565 3_566 ?
O2A Pu2 N7A 76.7(4) 4_556 3_566 ?
O2A Pu2 N7A 80.5(4) . 4_556 ?
O2A Pu2 O2A 103.4(6) . 2_565 ?
O2A Pu2 O2A 152.1(7) . 3_566 ?
O2A Pu2 O2A 152.1(7) 2_565 4_556 ?
O2A Pu2 O2A 83.4(6) 3_566 2_565 ?
O2A Pu2 O2A 83.4(6) . 4_556 ?
O2A Pu2 O2A 103.4(6) 3_566 4_556 ?
C15 C10 C11 120.0 . . ?
O2 C10 C15 122.8(7) . . ?
O2 C10 C11 117.2(7) . . ?
C10 C15 C14 120.0 . . ?
C10 C15 C16 121.9(8) . . ?
C14 C15 C16 118.1(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
H17A C17 H17B 107.8 . . ?
H17C C17 H17D 107.8 . . ?
N2 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
N2 C17 C18 112.9(6) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C18 C17 H17C 109.0 . . ?
C18 C17 H17D 109.0 . . ?
N7A C17 H17C 109.0 2_565 . ?
N7A C17 H17D 109.0 2_565 . ?
N7A C17 C18 113.0(7) 2_565 . ?
C17 N2 Pu2 118.0(7) . . ?
C16 N2 Pu2 126.0(9) . . ?
C16 N2 C17 115.9(11) . . ?
C10 O2 Pu2 135.4(7) . . ?
C1 O1 Pu1 136.5(8) . . ?
C17 C18 C17 113.6(5) . 3_566 ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 3_566 . ?
C17 C18 H18B 108.9 3_566 . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C15 C16 H16 115.8 . . ?
N2 C16 C15 128.4(12) . . ?
N2 C16 H16 115.8 . . ?
C2A C1A C6A 120.0 . . ?
O1A C1A C2A 119.2(10) . . ?
O1A C1A C6A 120.6(10) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C7A 124.2(10) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C7A 115.6(10) . . ?
C8 N10A Pu1 118.7(8) 2 . ?
C7A N10A Pu1 127.9(11) . . ?
C7A N10A C8 113.4(13) . 2 ?
C6A C7A H7A 117.9 . . ?
N10A C7A C6A 124.2(15) . . ?
N10A C7A H7A 117.9 . . ?
C1A O1A Pu1 136.6(10) . . ?
C11A C10A C15A 120.0 . . ?
O2A C10A C11A 120.3(10) . . ?
O2A C10A C15A 119.6(10) . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A C16A 123.9(10) . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A C16A 115.8(11) . . ?
C17 N7A Pu2 119.1(8) 2_565 . ?
C16A N7A Pu2 127.3(11) . . ?
C16A N7A C17 113.5(12) . 2_565 ?
C10A O2A Pu2 138.1(10) . . ?
C15A C16A H16A 117.7 . . ?
N7A C16A C15A 124.6(15) . . ?
N7A C16A H16A 117.7 . . ?

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

data_thsp2nabs
_database_code_depnum_ccdc_archive 'CCDC 1970782'
loop_
_audit_author_name
_audit_author_address
'Thomas Radoske'
;HZDR
Germany
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_thsp2nabs           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8 Report
RESPONSE: Crystals show disordered non-periodic layer sequence. Positions of heavy scatterers have a higher symmetry compared to organic surroundings resulting in unresolvable residual density reports. A more detailed description is given in the associated publication manuscript.
;
_vrf_PLAT220_thsp2nabs           
;
PROBLEM: Non-Solvent  Resd 1  N   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Crystals show disordered non-periodic layer sequence. Positions of heavy scatterers have a higher symmetry compared to organic surroundings resulting in unresolvable residual density reports. A more detailed description is given in the associated publication manuscript.
;
# Added during the CSD deposition process: Monday 09 December 2019 10:18 AM
# end Validation Reply Form

_audit_creation_date             2018-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N4 O4 Th'
_chemical_formula_sum            'C34 H32 N4 O4 Th'
_chemical_formula_weight         792.67
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'

_cell_length_a                   14.7012(7)
_cell_length_b                   14.7004(7)
_cell_length_c                   13.9369(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3012.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.6508
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0616 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.9176.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0077
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95957
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2566
_reflns_number_total             3725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.226
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.174
_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)+21.9847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.501(5) 0.499(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H8BC)=Sof(H8BD)=Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=
 Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(N1A)=Sof(C7A)=Sof(H7A)=Sof(O1A)=1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(N1)=Sof(C7)=Sof(H7)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(O1)=FVAR(1)
 Sof(H17C)=Sof(H17D)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(C14A)=Sof(H14A)=
 Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(N2A)=Sof(O2A)=
 1-FVAR(2)
 Sof(H17A)=Sof(H17B)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(N2)=Sof(C16)=Sof(H16)=Sof(O2)=FVAR(2)
 Fixed Sof: H9A(0.5) H9B(0.5) H18A(0.5) H18B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C18(H18A,H18B), C8(H8AA,H8AB), C8(H8BC,H8BD), C17(H17C,H17D),
 C17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C16A(H16A), C14A(H14A), C13A(H13A), C12A(H12A), C11A(H11A), C11(H11),
 C12(H12), C13(H13), C14(H14), C7(H7), C5A(H5A), C4A(H4A), C3A(H3A), C2A(H2A),
 C2(H2), C3(H3), C4(H4), C5(H5), C7A(H7A), C16(H16)
5.c Fitted hexagon refined as free rotating group:
 C10(C15A,C14A,C13A,C12A,C11A), C1(C6A,C5A,C4A,C3A,C2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.7500 0.7500 0.5000 0.00898(14) Uani 1 4 d S TU P . .
Th2 Th 0.7500 0.2500 0.0000 0.01686(14) Uani 1 4 d S TU P . .
C9 C 0.7500 1.0316(5) 0.5000 0.0161(15) Uani 1 2 d S TU P A .
H9A H 0.8032 1.0705 0.5001 0.019 Uiso 0.5 1 calc R . . . .
H9B H 0.6968 1.0706 0.4999 0.019 Uiso 0.5 1 calc R . . . .
C18 C 1.0332(7) 0.2500 0.0000 0.028(2) Uani 1 2 d S TU P B .
H18A H 1.0722 0.3032 0.0000 0.034 Uiso 0.5 1 calc R . . . .
H18B H 1.0722 0.1968 0.0000 0.034 Uiso 0.5 1 calc R . . . .
C8 C 0.7499(5) 0.9747(4) 0.5931(5) 0.0110(11) Uani 1 1 d . U . . .
H8AA H 0.8109 0.9526 0.6057 0.013 Uiso 0.711(8) 1 calc R . . A 1
H8AB H 0.7316 1.0128 0.6465 0.013 Uiso 0.711(8) 1 calc R . . A 1
H8BC H 0.7676 1.0128 0.6468 0.013 Uiso 0.289(8) 1 calc R . . A 2
H8BD H 0.6890 0.9520 0.6053 0.013 Uiso 0.289(8) 1 calc R . . A 2
C17 C 0.9781(6) 0.2500(6) 0.0913(6) 0.0274(16) Uani 1 1 d . U . . .
H17C H 0.9565 0.1887 0.1036 0.033 Uiso 0.54(4) 1 calc R . . B 2
H17D H 1.0172 0.2674 0.1443 0.033 Uiso 0.54(4) 1 calc R . . B 2
H17A H 0.9557 0.3110 0.1031 0.033 Uiso 0.46(4) 1 calc R . . B 1
H17B H 1.0173 0.2333 0.1445 0.033 Uiso 0.46(4) 1 calc R . . B 1
C16A C 0.9093(10) 0.3920(9) 0.1223(10) 0.023(4) Uiso 0.54(4) 1 d . U . B 2
H16A H 0.9677 0.4054 0.1440 0.028 Uiso 0.54(4) 1 calc R . . B 2
C10 C 0.7495(5) 0.4484(4) 0.1219(5) 0.0227(14) Uani 1 1 d . U . . .
C15A C 0.8423(5) 0.4635(5) 0.1324(7) 0.022(4) Uiso 0.54(4) 1 d G U . B 2
C14A C 0.8739(5) 0.5495(6) 0.1573(8) 0.034(4) Uiso 0.54(4) 1 d G U . B 2
H14A H 0.9360 0.5596 0.1643 0.040 Uiso 0.54(4) 1 calc R . . B 2
C13A C 0.8127(7) 0.6202(5) 0.1718(9) 0.033(5) Uiso 0.54(4) 1 d G U . B 2
H13A H 0.8339 0.6777 0.1884 0.040 Uiso 0.54(4) 1 calc R . . B 2
C12A C 0.7199(7) 0.6051(5) 0.1613(9) 0.030(5) Uiso 0.54(4) 1 d G U . B 2
H12A H 0.6790 0.6524 0.1710 0.036 Uiso 0.54(4) 1 calc R . . B 2
C11A C 0.6883(4) 0.5192(6) 0.1364(7) 0.031(4) Uiso 0.54(4) 1 d G U . B 2
H11A H 0.6262 0.5090 0.1294 0.038 Uiso 0.54(4) 1 calc R . . B 2
C11 C 0.8153(13) 0.5197(11) 0.1380(14) 0.032(4) Uani 0.46(4) 1 d . U . B 1
H11 H 0.8775 0.5095 0.1328 0.038 Uiso 0.46(4) 1 calc R . . B 1
C12 C 0.7785(16) 0.6088(11) 0.1627(15) 0.031(4) Uani 0.46(4) 1 d . U . B 1
H12 H 0.8182 0.6569 0.1735 0.037 Uiso 0.46(4) 1 calc R . . B 1
C13 C 0.6919(15) 0.6223(12) 0.1702(16) 0.036(5) Uani 0.46(4) 1 d . U . B 1
H13 H 0.6703 0.6796 0.1868 0.043 Uiso 0.46(4) 1 calc R . . B 1
C14 C 0.6303(12) 0.5510(11) 0.1532(13) 0.030(4) Uani 0.46(4) 1 d . U . B 1
H14 H 0.5684 0.5630 0.1581 0.035 Uiso 0.46(4) 1 calc R . . B 1
C15 C 0.6574(12) 0.4643(11) 0.1295(12) 0.023(4) Uani 0.46(4) 1 d . U . B 1
N2A N 0.8978(8) 0.3137(9) 0.0876(9) 0.022(4) Uiso 0.54(4) 1 d . U . B 2
N1 N 0.6876(5) 0.8976(5) 0.5853(5) 0.0123(14) Uani 0.711(8) 1 d . U . A 1
O2A O 0.7142(7) 0.3642(7) 0.1038(7) 0.023(3) Uiso 0.54(4) 1 d . U . B 2
C7 C 0.6069(7) 0.9082(7) 0.6216(6) 0.0169(18) Uani 0.711(8) 1 d . U . A 1
H7 H 0.5930 0.9660 0.6442 0.020 Uiso 0.711(8) 1 calc R . . A 1
C1 C 0.5526(4) 0.7493(4) 0.6223(4) 0.0127(11) Uani 1 1 d . U . . .
C6A C 0.5359(6) 0.6569(4) 0.6336(9) 0.006(4) Uiso 0.289(8) 1 d G U . A 2
C5A C 0.4492(8) 0.6268(7) 0.6577(11) 0.013(4) Uiso 0.289(8) 1 d G U . A 2
H5A H 0.4380 0.5650 0.6653 0.016 Uiso 0.289(8) 1 calc R . . A 2
C4A C 0.3792(5) 0.6893(10) 0.6706(12) 0.010(5) Uiso 0.289(8) 1 d G U . A 2
H4A H 0.3212 0.6692 0.6868 0.012 Uiso 0.289(8) 1 calc R . . A 2
C3A C 0.3959(5) 0.7817(9) 0.6593(13) 0.016(6) Uiso 0.289(8) 1 d G U . A 2
H3A H 0.3491 0.8235 0.6680 0.019 Uiso 0.289(8) 1 calc R . . A 2
C2A C 0.4826(6) 0.8117(5) 0.6352(9) 0.016(5) Uiso 0.289(8) 1 d G U . A 2
H2A H 0.4938 0.8736 0.6276 0.019 Uiso 0.289(8) 1 calc R . . A 2
C2 C 0.4788(7) 0.6851(8) 0.6368(7) 0.023(2) Uani 0.711(8) 1 d . U . A 1
H2 H 0.4893 0.6228 0.6330 0.028 Uiso 0.711(8) 1 calc R . . A 1
C3 C 0.3922(8) 0.7181(10) 0.6565(10) 0.031(3) Uani 0.711(8) 1 d . U . A 1
H3 H 0.3433 0.6783 0.6620 0.037 Uiso 0.711(8) 1 calc R . . A 1
C4 C 0.3790(8) 0.8114(9) 0.6678(10) 0.031(3) Uani 0.711(8) 1 d . U . A 1
H4 H 0.3217 0.8329 0.6843 0.037 Uiso 0.711(8) 1 calc R . . A 1
C5 C 0.4482(7) 0.8714(8) 0.6555(8) 0.024(2) Uani 0.711(8) 1 d . U . A 1
H5 H 0.4377 0.9334 0.6631 0.029 Uiso 0.711(8) 1 calc R . . A 1
C6 C 0.5361(6) 0.8402(7) 0.6311(6) 0.0167(18) Uani 0.711(8) 1 d . U . A 1
O1 O 0.6328(5) 0.7143(5) 0.6007(5) 0.0155(14) Uani 0.711(8) 1 d . U . A 1
N1A N 0.6869(11) 0.6020(11) 0.5847(10) 0.001(3) Uiso 0.289(8) 1 d . U . A 2
C7A C 0.6078(13) 0.5900(14) 0.6218(14) 0.008(4) Uiso 0.289(8) 1 d . U . A 2
H7A H 0.5951 0.5317 0.6438 0.010 Uiso 0.289(8) 1 calc R . . A 2
O1A O 0.6306(10) 0.7870(10) 0.5987(10) 0.004(3) Uiso 0.289(8) 1 d . U . A 2
N2 N 0.6019(9) 0.3152(10) 0.0878(10) 0.022(4) Uani 0.46(4) 1 d . U . B 1
C16 C 0.5909(11) 0.3920(11) 0.1229(11) 0.023(4) Uani 0.46(4) 1 d . U . B 1
H16 H 0.5336 0.4044 0.1479 0.028 Uiso 0.46(4) 1 calc R . . B 1
O2 O 0.7856(9) 0.3646(8) 0.1050(10) 0.028(4) Uani 0.46(4) 1 d . U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 N1 2.638(8) 4_656 ?
Th1 N1 2.638(8) . ?
Th1 N1 2.638(8) 2_665 ?
Th1 N1 2.638(8) 3_566 ?
Th1 O1 2.283(7) 3_566 ?
Th1 O1 2.283(7) 2_665 ?
Th1 O1 2.283(7) 4_656 ?
Th1 O1 2.283(7) . ?
Th1 O1A 2.295(14) 2_665 ?
Th1 O1A 2.295(14) . ?
Th1 O1A 2.295(14) 3_566 ?
Th1 O1A 2.295(14) 4_656 ?
Th2 N2A 2.663(13) . ?
Th2 N2A 2.663(13) 2_655 ?
Th2 N2A 2.663(13) 4_655 ?
Th2 N2A 2.663(13) 3 ?
Th2 O2A 2.278(10) 3 ?
Th2 O2A 2.278(10) . ?
Th2 O2A 2.278(10) 4_655 ?
Th2 O2A 2.278(10) 2_655 ?
Th2 O2 2.292(12) . ?
Th2 O2 2.292(12) 2_655 ?
Th2 O2 2.292(12) 3 ?
Th2 O2 2.292(12) 4_655 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.544(8) . ?
C9 C8 1.544(8) 4_656 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.508(10) 3 ?
C18 C17 1.508(10) . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 N1 1.461(10) . ?
C8 N1A 1.465(16) 2_665 ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N2A 1.508(14) . ?
C17 N2 1.518(16) 2_655 ?
C16A H16A 0.9300 . ?
C16A C15A 1.448(15) . ?
C16A N2A 1.261(19) . ?
C10 C15A 1.3900 . ?
C10 C11A 1.3900 . ?
C10 C11 1.443(18) . ?
C10 C15 1.379(17) . ?
C10 O2A 1.365(12) . ?
C10 O2 1.362(13) . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.46(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.29(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.41(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C15 C16 1.45(2) . ?
N1 C7 1.299(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.449(14) . ?
C1 C6A 1.3900 . ?
C1 C2A 1.3900 . ?
C1 C2 1.452(11) . ?
C1 C6 1.363(11) . ?
C1 O1 1.321(9) . ?
C1 O1A 1.316(15) . ?
C6A C5A 1.3900 . ?
C6A C7A 1.45(2) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.390(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(12) . ?
N1A C8 1.465(16) 2_665 ?
N1A C7A 1.29(2) . ?
C7A H7A 0.9300 . ?
N2 C17 1.518(16) 2_655 ?
N2 C16 1.24(2) . ?
C16 H16 0.9300 . ?

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
N1 Th1 N1 126.5(3) 3_566 4_656 ?
N1 Th1 N1 139.3(4) 4_656 2_665 ?
N1 Th1 N1 69.4(3) 3_566 2_665 ?
N1 Th1 N1 139.3(4) 3_566 . ?
N1 Th1 N1 126.5(3) 2_665 . ?
N1 Th1 N1 69.4(3) 4_656 . ?
O1 Th1 N1 69.5(2) 4_656 4_656 ?
O1 Th1 N1 79.9(3) 2_665 4_656 ?
O1 Th1 N1 78.3(2) 3_566 4_656 ?
O1 Th1 N1 136.7(2) . 4_656 ?
O1 Th1 N1 136.7(2) 4_656 . ?
O1 Th1 N1 136.7(2) 2_665 3_566 ?
O1 Th1 N1 79.9(3) . 3_566 ?
O1 Th1 N1 69.5(2) 3_566 3_566 ?
O1 Th1 N1 79.9(3) 3_566 . ?
O1 Th1 N1 78.3(2) 4_656 3_566 ?
O1 Th1 N1 69.5(2) . . ?
O1 Th1 N1 79.9(3) 4_656 2_665 ?
O1 Th1 N1 78.3(2) . 2_665 ?
O1 Th1 N1 69.5(2) 2_665 2_665 ?
O1 Th1 N1 136.7(2) 3_566 2_665 ?
O1 Th1 N1 78.3(2) 2_665 . ?
O1 Th1 O1 153.4(3) 2_665 3_566 ?
O1 Th1 O1 82.0(4) 3_566 . ?
O1 Th1 O1 104.2(4) 2_665 . ?
O1 Th1 O1 82.0(4) 2_665 4_656 ?
O1 Th1 O1 104.2(4) 3_566 4_656 ?
O1 Th1 O1 153.4(3) 4_656 . ?
O1A Th1 O1A 80.2(7) 2_665 4_656 ?
O1A Th1 O1A 152.6(7) . 4_656 ?
O1A Th1 O1A 106.4(7) . 2_665 ?
O1A Th1 O1A 106.4(7) 3_566 4_656 ?
O1A Th1 O1A 80.2(7) . 3_566 ?
O1A Th1 O1A 152.6(7) 3_566 2_665 ?
N2A Th2 N2A 70.6(5) . 3 ?
N2A Th2 N2A 138.8(5) 2_655 3 ?
N2A Th2 N2A 125.4(5) . 2_655 ?
N2A Th2 N2A 70.6(5) 4_655 2_655 ?
N2A Th2 N2A 138.8(5) . 4_655 ?
N2A Th2 N2A 125.4(5) 4_655 3 ?
O2A Th2 N2A 81.0(4) . 4_655 ?
O2A Th2 N2A 68.8(4) 3 3 ?
O2A Th2 N2A 137.6(4) 2_655 4_655 ?
O2A Th2 N2A 68.8(4) . . ?
O2A Th2 N2A 81.0(4) 2_655 3 ?
O2A Th2 N2A 81.0(4) 3 2_655 ?
O2A Th2 N2A 77.3(4) 2_655 . ?
O2A Th2 N2A 137.6(4) 4_655 2_655 ?
O2A Th2 N2A 77.3(4) 4_655 3 ?
O2A Th2 N2A 68.8(4) 2_655 2_655 ?
O2A Th2 N2A 137.6(4) . 3 ?
O2A Th2 N2A 77.3(4) . 2_655 ?
O2A Th2 N2A 137.6(4) 3 . ?
O2A Th2 N2A 77.3(4) 3 4_655 ?
O2A Th2 N2A 68.8(4) 4_655 4_655 ?
O2A Th2 N2A 81.0(4) 4_655 . ?
O2A Th2 O2A 101.1(5) 3 4_655 ?
O2A Th2 O2A 101.1(5) 2_655 . ?
O2A Th2 O2A 85.0(5) 4_655 . ?
O2A Th2 O2A 85.0(5) 3 2_655 ?
O2A Th2 O2A 153.3(5) 3 . ?
O2A Th2 O2A 153.3(5) 4_655 2_655 ?
O2 Th2 O2 153.6(6) 4_655 2_655 ?
O2 Th2 O2 100.6(7) 3 4_655 ?
O2 Th2 O2 85.4(7) . 4_655 ?
O2 Th2 O2 100.6(7) . 2_655 ?
O2 Th2 O2 85.4(7) 3 2_655 ?
O2 Th2 O2 153.6(6) . 3 ?
H9A C9 H9B 107.6 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 4_656 . ?
C8 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 4_656 . ?
C8 C9 C8 114.4(7) . 4_656 ?
H18A C18 H18B 107.5 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 3 . ?
C17 C18 H18B 108.5 3 . ?
C17 C18 H18B 108.5 . . ?
C17 C18 C17 115.1(9) 3 . ?
C9 C8 H8AA 109.4 . . ?
C9 C8 H8AB 109.4 . . ?
C9 C8 H8BC 109.6 . . ?
C9 C8 H8BD 109.6 . . ?
H8AA C8 H8AB 108.0 . . ?
H8BC C8 H8BD 108.1 . . ?
N1 C8 C9 111.0(5) . . ?
N1 C8 H8AA 109.4 . . ?
N1 C8 H8AB 109.4 . . ?
N1A C8 C9 110.4(8) 2_665 . ?
N1A C8 H8BC 109.6 2_665 . ?
N1A C8 H8BD 109.6 2_665 . ?
C18 C17 H17C 109.0 . . ?
C18 C17 H17D 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C18 C17 N2 112.9(8) . 2_655 ?
H17C C17 H17D 107.8 . . ?
H17A C17 H17B 107.8 . . ?
N2A C17 C18 113.0(8) . . ?
N2A C17 H17C 109.0 . . ?
N2A C17 H17D 109.0 . . ?
N2 C17 H17A 109.0 2_655 . ?
N2 C17 H17B 109.0 2_655 . ?
C15A C16A H16A 116.2 . . ?
N2A C16A H16A 116.2 . . ?
N2A C16A C15A 127.5(13) . . ?
C15A C10 C11A 120.0 . . ?
C15 C10 C11 121.5(10) . . ?
O2A C10 C15A 122.5(7) . . ?
O2A C10 C11A 117.3(7) . . ?
O2 C10 C11 115.0(10) . . ?
O2 C10 C15 123.3(9) . . ?
C10 C15A C16A 122.8(8) . . ?
C10 C15A C14A 120.0 . . ?
C14A C15A C16A 117.2(8) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10 C11A H11A 120.0 . . ?
C12A C11A C10 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10 C11 H11 121.9 . . ?
C10 C11 C12 116.1(15) . . ?
C12 C11 H11 121.9 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(18) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(18) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123.0(17) . . ?
C15 C14 H14 118.5 . . ?
C10 C15 C16 122.3(13) . . ?
C14 C15 C10 117.4(14) . . ?
C14 C15 C16 120.1(15) . . ?
C17 N2A Th2 115.9(7) . . ?
C16A N2A Th2 127.4(10) . . ?
C16A N2A C17 116.7(12) . . ?
C8 N1 Th1 117.0(5) . . ?
C7 N1 Th1 126.3(7) . . ?
C7 N1 C8 116.7(8) . . ?
C10 O2A Th2 134.2(7) . . ?
N1 C7 H7 116.3 . . ?
N1 C7 C6 127.5(9) . . ?
C6 C7 H7 116.3 . . ?
C6A C1 C2A 120.0 . . ?
C6 C1 C2 119.5(7) . . ?
O1 C1 C2 116.4(7) . . ?
O1 C1 C6 124.1(6) . . ?
O1A C1 C6A 126.4(8) . . ?
O1A C1 C2A 113.6(8) . . ?
C1 C6A C7A 121.3(10) . . ?
C5A C6A C1 120.0 . . ?
C5A C6A C7A 118.7(10) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1 C2A H2A 120.0 . . ?
C3A C2A C1 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(10) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(11) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(10) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(10) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 122.7(8) . . ?
C1 C6 C5 120.1(9) . . ?
C5 C6 C7 117.0(9) . . ?
C1 O1 Th1 136.4(5) . . ?
C8 N1A Th1 116.5(9) 2_665 . ?
C7A N1A Th1 127.6(13) . . ?
C7A N1A C8 115.9(15) . 2_665 ?
C6A C7A H7A 116.1 . . ?
N1A C7A C6A 127.7(17) . . ?
N1A C7A H7A 116.1 . . ?
C1 O1A Th1 135.8(9) . . ?
C17 N2 Th2 114.8(9) 2_655 . ?
C16 N2 Th2 127.7(12) . . ?
C16 N2 C17 117.4(13) . 2_655 ?
C15 C16 H16 116.3 . . ?
N2 C16 C15 127.3(16) . . ?
N2 C16 H16 116.3 . . ?
C10 O2 Th2 133.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.501(5)
2 0.499(5)

####################################################################### 
# 
# 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_ce_2nd_polymorph_0m
_database_code_depnum_ccdc_archive 'CCDC 1970781'
loop_
_audit_author_name
_audit_author_address
'Thomas Radoske'
;HZDR
Germany
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mo_ce_2nd_polymorph_0m 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       9.15 eA-3
RESPONSE: Structure contains residual electron density from its related lower symmetry polymorph. There might be a smooth transition between the polymorphs rather than this beeing a multicrystal.
;
# Added during the CSD deposition process: Monday 09 December 2019 10:17 AM
# end Validation Reply Form

_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Ce N4 O4'
_chemical_formula_sum            'C34 H32 Ce N4 O4'
_chemical_formula_weight         700.75
_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'
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'

_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                   14.6108(14)
_cell_length_b                   13.4604(13)
_cell_length_c                   14.9187(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.480(3)
_cell_angle_gamma                90
_cell_volume                     2933.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1496 before and 0.0643 after correction. The Ratio of minimum to maximum transmission is 0.8648. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            146349
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4219
_reflns_number_total             5168
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         9.155
_refine_diff_density_min         -2.875
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.026
_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)+(0.0653P)²+45.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C8(H8A,H8B), C26(H26A,H26B), C10(H10A,H10B), C9(H9A,H9B),
 C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C33(H33), C2(H2), C15(H15), C28(H28), C4(H4), C7(H7), C20(H20),
 C14(H14), C31(H31), C30(H30), C22(H22), C13(H13), C5(H5), C21(H21), C19(H19),
 C11(H11), C3(H3), C16(H16), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_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
Ce1 Ce 0.62408(2) 0.74293(2) 0.11419(2) 0.01193(16) Uani 1 1 d . U . . .
O2 O 0.6597(3) 0.6390(3) 0.0045(3) 0.0172(9) Uani 1 1 d . U . . .
O4 O 0.5850(3) 0.6446(3) 0.2252(3) 0.0184(10) Uani 1 1 d . U . . .
O3 O 0.5869(3) 0.8432(4) 0.0001(3) 0.0201(10) Uani 1 1 d . U . . .
O1 O 0.6633(3) 0.8466(4) 0.2226(3) 0.0194(10) Uani 1 1 d . U . . .
N2 N 0.4766(4) 0.6540(4) 0.0514(4) 0.0153(11) Uani 1 1 d . U . . .
N4 N 0.7696(4) 0.6497(4) 0.1780(4) 0.0165(11) Uani 1 1 d . U . . .
C24 C 0.7821(4) 0.8611(5) -0.0230(4) 0.0166(13) Uani 1 1 d . U . . .
H24 H 0.8420 0.8835 -0.0358 0.020 Uiso 1 1 calc R . . . .
C33 C 0.5564(5) 0.6264(5) 0.3791(4) 0.0181(13) Uani 1 1 d . U . . .
H33 H 0.4930 0.6378 0.3675 0.022 Uiso 1 1 calc R . . . .
N3 N 0.7698(4) 0.8271(4) 0.0563(4) 0.0156(11) Uani 1 1 d . U . . .
N1 N 0.4799(4) 0.8336(4) 0.1685(4) 0.0163(11) Uani 1 1 d . U . . .
C2 C 0.6957(5) 0.8744(5) 0.3768(5) 0.0199(13) Uani 1 1 d . U . . .
H2 H 0.7595 0.8703 0.3664 0.024 Uiso 1 1 calc R . . . .
C15 C 0.6548(5) 0.6028(5) -0.2362(5) 0.0223(14) Uani 1 1 d . U . . .
H15 H 0.6960 0.6040 -0.2844 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6189(4) 0.8603(5) -0.0796(4) 0.0144(12) Uani 1 1 d . U . . .
C28 C 0.7780(4) 0.6070(5) 0.2553(4) 0.0169(13) Uani 1 1 d . U . . .
H28 H 0.8336 0.5724 0.2676 0.020 Uiso 1 1 calc R . . . .
C12 C 0.5335(4) 0.6066(4) -0.0954(4) 0.0142(12) Uani 1 1 d . U . . .
C29 C 0.7109(5) 0.6068(5) 0.3249(5) 0.0181(13) Uani 1 1 d . U . . .
C4 C 0.5720(5) 0.8995(5) 0.4793(5) 0.0218(14) Uani 1 1 d . U . . .
H4 H 0.5513 0.9099 0.5384 0.026 Uiso 1 1 calc R . . . .
C25 C 0.8485(4) 0.8351(5) 0.1211(4) 0.0153(13) Uani 1 1 d . U . . .
H25A H 0.8255 0.8482 0.1818 0.018 Uiso 1 1 calc R . . . .
H25B H 0.8878 0.8917 0.1042 0.018 Uiso 1 1 calc R . . . .
C23 C 0.7130(4) 0.8688(5) -0.0956(4) 0.0152(12) Uani 1 1 d . U . . .
C7 C 0.4689(5) 0.8689(5) 0.2479(4) 0.0177(13) Uani 1 1 d . U . . .
H7 H 0.4101 0.8946 0.2608 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5889(5) 0.8917(5) -0.2378(5) 0.0215(14) Uani 1 1 d . U . . .
H20 H 0.5465 0.8990 -0.2867 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5618(5) 0.5830(5) -0.2533(5) 0.0232(14) Uani 1 1 d . U . . .
H14 H 0.5402 0.5694 -0.3127 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6268(4) 0.6233(5) -0.0780(4) 0.0153(12) Uani 1 1 d . U . . .
C31 C 0.6810(5) 0.5893(5) 0.4840(5) 0.0215(14) Uani 1 1 d . U . . .
H31 H 0.7029 0.5780 0.5437 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4010(4) 0.8413(5) 0.1065(5) 0.0165(13) Uani 1 1 d . U . . .
H8A H 0.4227 0.8529 0.0451 0.020 Uiso 1 1 calc R . . . .
H8B H 0.3631 0.8989 0.1235 0.020 Uiso 1 1 calc R . . . .
C26 C 0.9054(4) 0.7390(5) 0.1225(5) 0.0187(14) Uani 1 1 d . U . . .
H26A H 0.9465 0.7396 0.0708 0.022 Uiso 1 1 calc R . . . .
H26B H 0.9444 0.7381 0.1778 0.022 Uiso 1 1 calc R . . . .
C10 C 0.3987(4) 0.6505(5) 0.1126(4) 0.0160(13) Uani 1 1 d . U . . .
H10A H 0.4220 0.6406 0.1749 0.019 Uiso 1 1 calc R . . . .
H10B H 0.3588 0.5934 0.0965 0.019 Uiso 1 1 calc R . . . .
C30 C 0.7409(5) 0.5860(5) 0.4136(4) 0.0202(13) Uani 1 1 d . U . . .
H30 H 0.8033 0.5694 0.4252 0.024 Uiso 1 1 calc R . . . .
C22 C 0.7437(5) 0.8898(5) -0.1819(5) 0.0199(13) Uani 1 1 d . U . . .
H22 H 0.8074 0.8969 -0.1915 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5382(4) 0.8729(5) 0.3192(4) 0.0168(13) Uani 1 1 d . U . . .
C13 C 0.5022(5) 0.5834(5) -0.1835(5) 0.0208(14) Uani 1 1 d . U . . .
H13 H 0.4394 0.5680 -0.1945 0.025 Uiso 1 1 calc R . . . .
C5 C 0.5095(5) 0.8922(5) 0.4075(5) 0.0211(14) Uani 1 1 d . U . . .
H5 H 0.4460 0.9004 0.4179 0.025 Uiso 1 1 calc R . . . .
C9 C 0.3424(5) 0.7472(5) 0.1073(5) 0.0177(13) Uani 1 1 d . U . . .
H9A H 0.3032 0.7457 0.0522 0.021 Uiso 1 1 calc R . . . .
H9B H 0.3016 0.7500 0.1592 0.021 Uiso 1 1 calc R . . . .
C27 C 0.8479(4) 0.6435(5) 0.1189(5) 0.0158(13) Uani 1 1 d . U . . .
H27A H 0.8256 0.6320 0.0566 0.019 Uiso 1 1 calc R . . . .
H27B H 0.8868 0.5864 0.1371 0.019 Uiso 1 1 calc R . . . .
C21 C 0.6825(5) 0.9003(5) -0.2526(5) 0.0231(14) Uani 1 1 d . U . . .
H21 H 0.7036 0.9133 -0.3111 0.028 Uiso 1 1 calc R . . . .
C19 C 0.5571(5) 0.8728(5) -0.1536(5) 0.0215(14) Uani 1 1 d . U . . .
H19 H 0.4931 0.8681 -0.1449 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4658(4) 0.6105(5) -0.0256(4) 0.0166(13) Uani 1 1 d . U . . .
H11 H 0.4088 0.5785 -0.0375 0.020 Uiso 1 1 calc R . . . .
C3 C 0.6649(5) 0.8912(5) 0.4635(5) 0.0240(15) Uani 1 1 d . U . . .
H3 H 0.7080 0.8970 0.5120 0.029 Uiso 1 1 calc R . . . .
C34 C 0.6175(4) 0.6268(4) 0.3081(4) 0.0134(12) Uani 1 1 d . U . . .
C1 C 0.6324(4) 0.8637(5) 0.3053(5) 0.0175(12) Uani 1 1 d . U . . .
C16 C 0.6869(5) 0.6203(5) -0.1505(5) 0.0194(13) Uani 1 1 d . U . . .
H16 H 0.7506 0.6305 -0.1397 0.023 Uiso 1 1 calc R . . . .
C32 C 0.5887(5) 0.6093(5) 0.4670(5) 0.0210(14) Uani 1 1 d . U . . .
H32 H 0.5474 0.6114 0.5151 0.025 Uiso 1 1 calc R . . . .


_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 O2 2.226(4) . ?
Ce1 O4 2.207(4) . ?
Ce1 O3 2.229(4) . ?
Ce1 O1 2.201(5) . ?
Ce1 N2 2.617(5) . ?
Ce1 N4 2.627(5) . ?
Ce1 N3 2.580(5) . ?
Ce1 N1 2.583(5) . ?
O2 C17 1.326(8) . ?
O4 C34 1.334(7) . ?
O3 C18 1.310(8) . ?
O1 C1 1.344(8) . ?
N2 C10 1.479(8) . ?
N2 C11 1.295(9) . ?
N4 C28 1.291(9) . ?
N4 C27 1.464(8) . ?
C24 N3 1.285(9) . ?
C24 C23 1.464(9) . ?
C33 C34 1.402(9) . ?
C33 C32 1.402(9) . ?
N3 C25 1.487(8) . ?
N1 C7 1.290(9) . ?
N1 C8 1.463(8) . ?
C2 C3 1.398(10) . ?
C2 C1 1.402(10) . ?
C15 C14 1.402(10) . ?
C15 C16 1.371(10) . ?
C18 C23 1.406(9) . ?
C18 C19 1.418(9) . ?
C28 C29 1.446(10) . ?
C12 C17 1.399(9) . ?
C12 C13 1.415(9) . ?
C12 C11 1.457(9) . ?
C29 C30 1.411(9) . ?
C29 C34 1.407(9) . ?
C4 C5 1.394(10) . ?
C4 C3 1.388(10) . ?
C25 C26 1.537(9) . ?
C23 C22 1.403(9) . ?
C7 C6 1.450(9) . ?
C20 C21 1.396(10) . ?
C20 C19 1.374(10) . ?
C14 C13 1.375(10) . ?
C17 C16 1.412(9) . ?
C31 C30 1.385(10) . ?
C31 C32 1.393(10) . ?
C8 C9 1.529(9) . ?
C26 C27 1.537(9) . ?
C10 C9 1.541(9) . ?
C22 C21 1.372(10) . ?
C6 C5 1.417(9) . ?
C6 C1 1.402(9) . ?

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 Ce1 O3 82.89(17) . . ?
O2 Ce1 N2 69.84(16) . . ?
O2 Ce1 N4 76.32(17) . . ?
O2 Ce1 N3 79.57(17) . . ?
O2 Ce1 N1 137.41(17) . . ?
O4 Ce1 O2 104.19(18) . . ?
O4 Ce1 O3 150.88(17) . . ?
O4 Ce1 N2 76.55(17) . . ?
O4 Ce1 N4 70.38(17) . . ?
O4 Ce1 N3 138.27(17) . . ?
O4 Ce1 N1 79.55(17) . . ?
O3 Ce1 N2 79.72(17) . . ?
O3 Ce1 N4 138.20(17) . . ?
O3 Ce1 N3 70.47(17) . . ?
O3 Ce1 N1 76.63(17) . . ?
O1 Ce1 O2 151.37(16) . . ?
O1 Ce1 O4 84.02(17) . . ?
O1 Ce1 O3 103.37(18) . . ?
O1 Ce1 N2 138.53(17) . . ?
O1 Ce1 N4 80.99(17) . . ?
O1 Ce1 N3 76.49(17) . . ?
O1 Ce1 N1 70.65(17) . . ?
N2 Ce1 N4 124.22(17) . . ?
N3 Ce1 N2 139.47(17) . . ?
N3 Ce1 N4 70.35(17) . . ?
N3 Ce1 N1 125.76(17) . . ?
N1 Ce1 N2 70.00(17) . . ?
N1 Ce1 N4 140.45(17) . . ?
C17 O2 Ce1 134.1(4) . . ?
C34 O4 Ce1 135.3(4) . . ?
C18 O3 Ce1 135.5(4) . . ?
C1 O1 Ce1 134.1(4) . . ?
C10 N2 Ce1 115.7(4) . . ?
C11 N2 Ce1 127.2(4) . . ?
C11 N2 C10 117.0(5) . . ?
C28 N4 Ce1 126.4(4) . . ?
C28 N4 C27 117.1(6) . . ?
C27 N4 Ce1 116.5(4) . . ?
N3 C24 C23 126.6(6) . . ?
C32 C33 C34 120.1(6) . . ?
C24 N3 Ce1 126.9(4) . . ?
C24 N3 C25 116.7(5) . . ?
C25 N3 Ce1 116.4(4) . . ?
C7 N1 Ce1 125.8(4) . . ?
C7 N1 C8 116.0(5) . . ?
C8 N1 Ce1 118.1(4) . . ?
C3 C2 C1 119.9(6) . . ?
C16 C15 C14 120.6(7) . . ?
O3 C18 C23 122.9(6) . . ?
O3 C18 C19 119.4(6) . . ?
C23 C18 C19 117.7(6) . . ?
N4 C28 C29 126.3(6) . . ?
C17 C12 C13 119.9(6) . . ?
C17 C12 C11 122.5(6) . . ?
C13 C12 C11 117.6(6) . . ?
C30 C29 C28 118.3(6) . . ?
C34 C29 C28 122.9(6) . . ?
C34 C29 C30 118.7(6) . . ?
C3 C4 C5 119.2(6) . . ?
N3 C25 C26 110.9(5) . . ?
C18 C23 C24 121.8(6) . . ?
C22 C23 C24 117.6(6) . . ?
C22 C23 C18 120.6(6) . . ?
N1 C7 C6 125.8(6) . . ?
C19 C20 C21 121.0(6) . . ?
C13 C14 C15 119.4(6) . . ?
O2 C17 C12 121.8(6) . . ?
O2 C17 C16 119.8(6) . . ?
C12 C17 C16 118.4(6) . . ?
C30 C31 C32 119.7(6) . . ?
N1 C8 C9 111.7(5) . . ?
C27 C26 C25 114.1(5) . . ?
N2 C10 C9 111.1(5) . . ?
C31 C30 C29 121.2(6) . . ?
C21 C22 C23 120.6(6) . . ?
C5 C6 C7 118.0(6) . . ?
C1 C6 C7 123.9(6) . . ?
C1 C6 C5 118.0(6) . . ?
C14 C13 C12 120.5(6) . . ?
C4 C5 C6 121.6(6) . . ?
C8 C9 C10 113.7(5) . . ?
N4 C27 C26 111.5(5) . . ?
C22 C21 C20 119.5(7) . . ?
C20 C19 C18 120.7(6) . . ?
N2 C11 C12 125.5(6) . . ?
C4 C3 C2 120.6(7) . . ?
O4 C34 C33 118.8(6) . . ?
O4 C34 C29 121.3(6) . . ?
C33 C34 C29 119.9(6) . . ?
O1 C1 C2 119.0(6) . . ?
O1 C1 C6 120.4(6) . . ?
C2 C1 C6 120.6(6) . . ?
C15 C16 C17 121.0(7) . . ?
C31 C32 C33 120.2(7) . . ?

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

data_mo_300817_npsp2_long_0ma
_database_code_depnum_ccdc_archive 'CCDC 1970784'
loop_
_audit_author_name
_audit_author_address
'Thomas Radoske'
;HZDR
Germany
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C34 H32 N4 Np O4)'
_chemical_formula_sum            'C34 H32 N4 Np O4'
_chemical_formula_weight         797.63
_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'
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'

_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      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'

_cell_length_a                   14.5915(11)
_cell_length_b                   14.5923(11)
_cell_length_c                   13.8426(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2947.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3434
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0042
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            229472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         3.156
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2570
_reflns_number_total             3683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.183
_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)+17.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H17C)=Sof(H17D)=Sof(N2A)=Sof(C16A)=Sof(H16A)=Sof(O2A)=Sof(C15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(N2)=Sof(C16)=Sof(H16)=Sof(C13)=Sof(H13)=Sof(C15)=
 Sof(C14)=Sof(H14)=Sof(C12)=Sof(H12)=Sof(O2)=Sof(C11)=Sof(H11)=FVAR(1)
 Sof(H8BC)=Sof(H8BD)=Sof(N1A)=Sof(C7A)=Sof(H7A)=Sof(O1A)=Sof(C6A)=Sof(C5A)=
 Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=1-FVAR(2)
 Sof(H8AA)=Sof(H8AB)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(N1)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(C2)=Sof(H2)=Sof(C7)=Sof(H7)=Sof(O1)=FVAR(2)
 Fixed Sof: H18A(0.5) H18B(0.5) H9A(0.5) H9B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17(H17C,H17D), C18(H18A,H18B), C8(H8AA,H8AB), C8(H8BC,H8BD),
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C4(H4), C5(H5), C2(H2), C7(H7), C13(H13), C14(H14),
 C12(H12), C11(H11), C16A(H16A), C14A(H14A), C13A(H13A), C12A(H12A), C11A(H11A),
  C7A(H7A), C5A(H5A), C4A(H4A), C3A(H3A), C2A(H2A)
;
_atom_sites_solution_hydrogens   geom
_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
Np2 Np 0.2500 0.7500 0.0000 0.00908(6) Uani 1 4 d S T P . .
C17 C 0.0252(2) 0.7503(3) -0.0922(2) 0.0147(6) Uani 1 1 d . . . . .
H17A H -0.0138 0.7311 -0.1471 0.018 Uiso 0.586(5) 1 calc R . . A 1
H17B H 0.0466 0.8135 -0.1052 0.018 Uiso 0.586(5) 1 calc R . . A 1
H17C H 0.0466 0.6872 -0.1056 0.018 Uiso 0.414(5) 1 calc R . . A 2
H17D H -0.0138 0.7699 -0.1469 0.018 Uiso 0.414(5) 1 calc R . . A 2
N2 N 0.1045(4) 0.6894(4) -0.0860(4) 0.0121(12) Uani 0.586(5) 1 d . . . A 1
C18 C -0.0320(3) 0.7500 0.0000 0.0149(9) Uani 1 2 d S T P A .
H18A H -0.0720 0.6952 -0.0002 0.018 Uiso 0.5 1 calc R . . . .
H18B H -0.0720 0.8048 0.0002 0.018 Uiso 0.5 1 calc R . . . .
C16 C 0.0928(5) 0.6098(5) -0.1224(5) 0.0156(14) Uani 0.586(5) 1 d . . . A 1
H16 H 0.0333 0.5964 -0.1466 0.019 Uiso 0.586(5) 1 calc R . . A 1
Np1 Np 0.2500 0.2500 0.5000 0.00942(6) Uani 1 4 d S T P . .
C8 C 0.2505(3) 0.4749(2) 0.4080(2) 0.0153(6) Uani 1 1 d . . . . .
H8AA H 0.2315 0.5140 0.3530 0.018 Uiso 0.597(5) 1 calc R . . B 1
H8AB H 0.3136 0.4532 0.3952 0.018 Uiso 0.597(5) 1 calc R . . B 1
H8BC H 0.1873 0.4538 0.3943 0.018 Uiso 0.403(5) 1 calc R . . B 2
H8BD H 0.2704 0.5139 0.3534 0.018 Uiso 0.403(5) 1 calc R . . B 2
C3 C -0.1059(7) 0.2155(8) 0.3438(7) 0.026(2) Uani 0.597(5) 1 d . . . B 1
H3 H -0.1556 0.1739 0.3379 0.032 Uiso 0.597(5) 1 calc R . . B 1
C4 C -0.1210(8) 0.3071(10) 0.3317(10) 0.031(3) Uani 0.597(5) 1 d . . . B 1
H4 H -0.1800 0.3283 0.3133 0.037 Uiso 0.597(5) 1 calc R . . B 1
C9 C 0.2500 0.5319(3) 0.5000 0.0155(9) Uani 1 2 d S T P B .
H9A H 0.1952 0.5719 0.4997 0.019 Uiso 0.5 1 calc R . . . .
H9B H 0.3048 0.5719 0.5003 0.019 Uiso 0.5 1 calc R . . . .
N1 N 0.1889(4) 0.3957(4) 0.4142(4) 0.0124(12) Uani 0.597(5) 1 d . . . B 1
C5 C -0.0513(5) 0.3688(5) 0.3459(6) 0.0226(16) Uani 0.597(5) 1 d . . . B 1
H5 H -0.0628 0.4326 0.3392 0.027 Uiso 0.597(5) 1 calc R . . B 1
C6 C 0.0374(4) 0.3380(5) 0.3704(5) 0.0151(14) Uani 0.597(5) 1 d . . . B 1
C2 C -0.0181(5) 0.1819(5) 0.3648(5) 0.0205(16) Uani 0.597(5) 1 d . . . B 1
H2 H -0.0065 0.1180 0.3690 0.025 Uiso 0.597(5) 1 calc R . . B 1
C7 C 0.1097(4) 0.4068(5) 0.3782(5) 0.0162(14) Uani 0.597(5) 1 d . . . B 1
H7 H 0.0961 0.4661 0.3538 0.019 Uiso 0.597(5) 1 calc R . . B 1
C10 C 0.2509(3) 0.5544(2) -0.1199(2) 0.0156(6) Uani 1 1 d . . . . .
C13 C 0.1913(9) 0.3803(8) -0.1716(10) 0.029(3) Uani 0.586(5) 1 d . . . A 1
H13 H 0.1698 0.3220 -0.1921 0.035 Uiso 0.586(5) 1 calc R . . A 1
O1 O 0.1369(3) 0.2121(3) 0.4014(3) 0.0142(11) Uani 0.597(5) 1 d . . . B 1
C15 C 0.1612(5) 0.5376(5) -0.1306(5) 0.0146(14) Uani 0.586(5) 1 d . . . A 1
C14 C 0.1307(5) 0.4494(5) -0.1568(6) 0.0229(17) Uani 0.586(5) 1 d . . . A 1
H14 H 0.0670 0.4382 -0.1642 0.027 Uiso 0.586(5) 1 calc R . . A 1
C12 C 0.2830(8) 0.3939(7) -0.1573(7) 0.026(2) Uani 0.586(5) 1 d . . . A 1
H12 H 0.3241 0.3437 -0.1629 0.031 Uiso 0.586(5) 1 calc R . . A 1
O2 O 0.2881(3) 0.6364(3) -0.0984(3) 0.0140(11) Uani 0.586(5) 1 d . . . A 1
C11 C 0.3170(5) 0.4810(5) -0.1345(6) 0.0207(16) Uani 0.586(5) 1 d . . . A 1
H11 H 0.3810 0.4918 -0.1288 0.025 Uiso 0.586(5) 1 calc R . . A 1
N2A N 0.3957(5) 0.6891(5) -0.0858(6) 0.0106(16) Uiso 0.414(5) 1 d . . . A 2
C16A C 0.4070(6) 0.6099(6) -0.1217(7) 0.0144(19) Uiso 0.414(5) 1 d . . . A 2
H16A H 0.4665 0.5964 -0.1458 0.017 Uiso 0.414(5) 1 calc R . . A 2
O2A O 0.2126(4) 0.6366(4) -0.0992(5) 0.0123(15) Uiso 0.414(5) 1 d . . . A 2
C15A C 0.3387(6) 0.5374(7) -0.1301(7) 0.0137(19) Uiso 0.414(5) 1 d . . . A 2
C14A C 0.3673(8) 0.4495(7) -0.1552(8) 0.021(2) Uiso 0.414(5) 1 d . . . A 2
H14A H 0.4311 0.4377 -0.1612 0.025 Uiso 0.414(5) 1 calc R . . A 2
C13A C 0.3079(10) 0.3806(10) -0.1713(10) 0.017(3) Uiso 0.414(5) 1 d . . . A 2
H13A H 0.3304 0.3228 -0.1923 0.021 Uiso 0.414(5) 1 calc R . . A 2
C12A C 0.2147(14) 0.3925(13) -0.1577(13) 0.021(4) Uiso 0.414(5) 1 d . . . A 2
H12A H 0.1738 0.3422 -0.1631 0.025 Uiso 0.414(5) 1 calc R . . A 2
C11A C 0.1814(7) 0.4816(7) -0.1355(7) 0.018(2) Uiso 0.414(5) 1 d . . . A 2
H11A H 0.1176 0.4940 -0.1309 0.021 Uiso 0.414(5) 1 calc R . . A 2
N1A N 0.1891(5) 0.1045(5) 0.4146(6) 0.0106(17) Uiso 0.403(5) 1 d . . . B 2
C7A C 0.1105(6) 0.0923(7) 0.3781(7) 0.014(2) Uiso 0.403(5) 1 d . . . B 2
H7A H 0.0974 0.0327 0.3541 0.017 Uiso 0.403(5) 1 calc R . . B 2
O1A O 0.1363(4) 0.2879(5) 0.4010(5) 0.0128(16) Uiso 0.403(5) 1 d . . . B 2
C6A C 0.0375(7) 0.1611(6) 0.3691(7) 0.013(2) Uiso 0.403(5) 1 d . . . B 2
C5A C -0.0505(7) 0.1317(8) 0.3440(8) 0.019(2) Uiso 0.403(5) 1 d . . . B 2
H5A H -0.0625 0.0679 0.3385 0.023 Uiso 0.403(5) 1 calc R . . B 2
C4A C -0.1180(11) 0.1912(10) 0.3276(10) 0.016(3) Uiso 0.403(5) 1 d . . . B 2
H4A H -0.1755 0.1692 0.3054 0.020 Uiso 0.403(5) 1 calc R . . B 2
C3A C -0.1063(14) 0.2850(16) 0.3422(15) 0.023(5) Uiso 0.403(5) 1 d . . . B 2
H3A H -0.1569 0.3257 0.3370 0.028 Uiso 0.403(5) 1 calc R . . B 2
C2A C -0.0190(8) 0.3182(8) 0.3645(8) 0.019(2) Uiso 0.403(5) 1 d . . . B 2
H2A H -0.0070 0.3820 0.3696 0.023 Uiso 0.403(5) 1 calc R . . B 2
C1 C 0.0547(2) 0.2485(3) 0.3799(2) 0.0161(6) 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
Np2 N2 2.590(5) 4 ?
Np2 N2 2.590(5) 3_565 ?
Np2 N2 2.590(5) 2_565 ?
Np2 N2 2.590(5) . ?
Np2 O2 2.217(4) 3_565 ?
Np2 O2 2.217(4) . ?
Np2 O2 2.217(4) 2_565 ?
Np2 O2 2.217(4) 4 ?
Np2 O2A 2.219(6) . ?
Np2 O2A 2.219(6) 4 ?
Np2 O2A 2.219(6) 3_565 ?
Np2 O2A 2.219(6) 2_565 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 N2 1.461(6) . ?
C17 C18 1.525(4) . ?
C17 N2A 1.457(8) 2_565 ?
N2 C16 1.277(9) . ?
C18 C17 1.525(4) 3_565 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.456(9) . ?
Np1 O1 2.211(4) 3_556 ?
Np1 O1 2.211(4) . ?
Np1 O1 2.211(4) 4_556 ?
Np1 O1 2.211(4) 2 ?
Np1 N1A 2.588(8) 2 ?
Np1 N1A 2.588(8) 3_556 ?
Np1 N1A 2.588(8) 4_556 ?
Np1 N1A 2.588(8) . ?
Np1 O1A 2.222(7) . ?
Np1 O1A 2.222(7) 3_556 ?
Np1 O1A 2.222(7) 2 ?
Np1 O1A 2.222(7) 4_556 ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.521(4) . ?
C8 N1 1.467(6) . ?
C8 N1A 1.459(8) 2 ?
C3 H3 0.9500 . ?
C3 C4 1.365(17) . ?
C3 C2 1.403(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(15) . ?
C9 C8 1.521(4) 4_556 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N1 C7 1.268(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(9) . ?
C6 C7 1.461(10) . ?
C6 C1 1.336(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.455(8) . ?
C7 H7 0.9500 . ?
C10 C15 1.341(8) . ?
C10 O2 1.347(5) . ?
C10 C11 1.456(8) . ?
C10 O2A 1.353(7) . ?
C10 C15A 1.312(10) . ?
C10 C11A 1.485(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(14) . ?
C13 C12 1.367(16) . ?
O1 C1 1.346(5) . ?
C15 C14 1.410(9) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.401(12) . ?
C11 H11 0.9500 . ?
N2A C17 1.457(8) 2_565 ?
N2A C16A 1.268(12) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.459(13) . ?
C15A C14A 1.393(14) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.345(18) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.38(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.42(2) . ?
C11A H11A 0.9500 . ?
N1A C8 1.459(8) 2 ?
N1A C7A 1.266(12) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.470(14) . ?
O1A C1 1.353(7) . ?
C6A C5A 1.398(14) . ?
C6A C1 1.309(10) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.332(18) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.39(2) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.40(2) . ?
C2A H2A 0.9500 . ?
C2A C1 1.495(12) . ?

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
N2 Np2 N2 69.9(2) 4 2_565 ?
N2 Np2 N2 69.9(2) 3_565 . ?
N2 Np2 N2 125.3(2) 2_565 . ?
N2 Np2 N2 140.1(2) 2_565 3_565 ?
N2 Np2 N2 140.1(2) 4 . ?
N2 Np2 N2 125.3(2) 4 3_565 ?
O2 Np2 N2 138.04(17) 4 2_565 ?
O2 Np2 N2 76.51(17) . 2_565 ?
O2 Np2 N2 70.62(17) . . ?
O2 Np2 N2 138.04(17) . 3_565 ?
O2 Np2 N2 79.72(17) 4 . ?
O2 Np2 N2 79.72(17) . 4 ?
O2 Np2 N2 138.04(17) 3_565 . ?
O2 Np2 N2 138.04(17) 2_565 4 ?
O2 Np2 N2 70.62(17) 2_565 2_565 ?
O2 Np2 N2 76.51(17) 2_565 . ?
O2 Np2 N2 70.62(17) 4 4 ?
O2 Np2 N2 76.51(17) 3_565 4 ?
O2 Np2 N2 79.72(17) 3_565 2_565 ?
O2 Np2 N2 76.51(17) 4 3_565 ?
O2 Np2 N2 70.62(17) 3_565 3_565 ?
O2 Np2 N2 79.72(17) 2_565 3_565 ?
O2 Np2 O2 83.2(2) 3_565 2_565 ?
O2 Np2 O2 104.1(2) 3_565 4 ?
O2 Np2 O2 150.9(2) 3_565 . ?
O2 Np2 O2 104.1(2) 2_565 . ?
O2 Np2 O2 150.9(2) 4 2_565 ?
O2 Np2 O2 83.2(2) 4 . ?
O2A Np2 O2A 103.5(3) 3_565 4 ?
O2A Np2 O2A 83.5(3) 3_565 2_565 ?
O2A Np2 O2A 151.5(3) . 3_565 ?
O2A Np2 O2A 151.5(3) 2_565 4 ?
O2A Np2 O2A 83.5(3) . 4 ?
O2A Np2 O2A 103.5(3) . 2_565 ?
H17A C17 H17B 107.8 . . ?
H17C C17 H17D 107.8 . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
N2 C17 C18 112.5(3) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C18 C17 H17C 109.1 . . ?
C18 C17 H17D 109.1 . . ?
N2A C17 H17C 109.1 2_565 . ?
N2A C17 H17D 109.1 2_565 . ?
N2A C17 C18 112.6(4) 2_565 . ?
C17 N2 Np2 117.9(3) . . ?
C16 N2 Np2 126.9(5) . . ?
C16 N2 C17 115.1(5) . . ?
C17 C18 C17 113.6(4) . 3_565 ?
C17 C18 H18A 108.8 3_565 . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 3_565 . ?
H18A C18 H18B 107.7 . . ?
N2 C16 H16 116.7 . . ?
N2 C16 C15 126.7(6) . . ?
C15 C16 H16 116.7 . . ?
O1 Np1 O1 151.0(2) . 4_556 ?
O1 Np1 O1 103.8(2) . 2 ?
O1 Np1 O1 151.0(2) 3_556 2 ?
O1 Np1 O1 83.5(3) 4_556 2 ?
O1 Np1 O1 103.8(2) 4_556 3_556 ?
O1 Np1 O1 83.5(3) . 3_556 ?
N1A Np1 N1A 69.7(3) 3_556 2 ?
N1A Np1 N1A 125.6(3) 3_556 4_556 ?
N1A Np1 N1A 125.6(3) 2 . ?
N1A Np1 N1A 69.7(3) 4_556 . ?
N1A Np1 N1A 139.8(3) 2 4_556 ?
N1A Np1 N1A 139.8(3) 3_556 . ?
O1A Np1 N1A 70.5(2) 2 2 ?
O1A Np1 N1A 79.7(2) . 3_556 ?
O1A Np1 N1A 137.9(2) . 4_556 ?
O1A Np1 N1A 76.7(2) 4_556 3_556 ?
O1A Np1 N1A 70.5(2) 3_556 3_556 ?
O1A Np1 N1A 79.7(2) 2 4_556 ?
O1A Np1 N1A 76.7(2) . 2 ?
O1A Np1 N1A 70.5(2) 4_556 4_556 ?
O1A Np1 N1A 137.9(2) 4_556 . ?
O1A Np1 N1A 70.5(2) . . ?
O1A Np1 N1A 76.7(2) 2 . ?
O1A Np1 N1A 79.7(2) 3_556 . ?
O1A Np1 N1A 137.9(2) 2 3_556 ?
O1A Np1 N1A 79.7(2) 4_556 2 ?
O1A Np1 N1A 76.7(2) 3_556 4_556 ?
O1A Np1 N1A 137.9(2) 3_556 2 ?
O1A Np1 O1A 103.8(3) 4_556 3_556 ?
O1A Np1 O1A 103.8(3) . 2 ?
O1A Np1 O1A 151.2(3) 3_556 2 ?
O1A Np1 O1A 151.2(3) . 4_556 ?
O1A Np1 O1A 83.4(3) 4_556 2 ?
O1A Np1 O1A 83.4(3) . 3_556 ?
H8AA C8 H8AB 107.9 . . ?
H8BC C8 H8BD 107.8 . . ?
C9 C8 H8AA 109.1 . . ?
C9 C8 H8AB 109.1 . . ?
C9 C8 H8BC 109.1 . . ?
C9 C8 H8BD 109.1 . . ?
N1 C8 H8AA 109.1 . . ?
N1 C8 H8AB 109.1 . . ?
N1 C8 C9 112.3(3) . . ?
N1A C8 H8BC 109.1 2 . ?
N1A C8 H8BD 109.1 2 . ?
N1A C8 C9 112.6(4) 2 . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.0(11) . . ?
C2 C3 H3 119.5 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(11) . . ?
C5 C4 H4 119.8 . . ?
C8 C9 C8 113.7(4) . 4_556 ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 4_556 . ?
C8 C9 H9B 108.8 4_556 . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C8 N1 Np1 117.6(3) . . ?
C7 N1 Np1 126.7(5) . . ?
C7 N1 C8 115.7(5) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 117.5(6) . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 C7 121.8(5) . . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.6(7) . . ?
C1 C2 H2 121.2 . . ?
N1 C7 C6 126.8(6) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C15 C10 O2 125.5(5) . . ?
C15 C10 C11 119.8(5) . . ?
O2 C10 C11 114.6(5) . . ?
O2A C10 C11A 112.5(6) . . ?
C15A C10 O2A 126.4(6) . . ?
C15A C10 C11A 121.0(6) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(11) . . ?
C12 C13 H13 119.7 . . ?
C1 O1 Np1 134.7(3) . . ?
C10 C15 C16 121.9(6) . . ?
C10 C15 C14 120.2(6) . . ?
C14 C15 C16 117.7(6) . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.7(11) . . ?
C11 C12 H12 119.6 . . ?
C10 O2 Np2 134.3(3) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.7(8) . . ?
C12 C11 H11 121.2 . . ?
C17 N2A Np2 118.0(4) 2_565 . ?
C16A N2A Np2 126.8(6) . . ?
C16A N2A C17 115.2(7) . 2_565 ?
N2A C16A H16A 116.5 . . ?
N2A C16A C15A 127.0(9) . . ?
C15A C16A H16A 116.5 . . ?
C10 O2A Np2 133.6(4) . . ?
C10 C15A C16A 121.4(8) . . ?
C10 C15A C14A 119.6(9) . . ?
C14A C15A C16A 118.9(9) . . ?
C15A C14A H14A 118.8 . . ?
C13A C14A C15A 122.4(11) . . ?
C13A C14A H14A 118.8 . . ?
C14A C13A H13A 119.4 . . ?
C14A C13A C12A 121.1(15) . . ?
C12A C13A H13A 119.4 . . ?
C13A C12A H12A 120.7 . . ?
C13A C12A C11A 118.7(15) . . ?
C11A C12A H12A 120.7 . . ?
C10 C11A H11A 121.5 . . ?
C12A C11A C10 116.9(11) . . ?
C12A C11A H11A 121.5 . . ?
C8 N1A Np1 118.2(4) 2 . ?
C7A N1A Np1 127.5(6) . . ?
C7A N1A C8 114.2(7) . 2 ?
N1A C7A H7A 116.8 . . ?
N1A C7A C6A 126.5(9) . . ?
C6A C7A H7A 116.8 . . ?
C1 O1A Np1 133.1(5) . . ?
C5A C6A C7A 118.5(9) . . ?
C1 C6A C7A 121.2(8) . . ?
C1 C6A C5A 120.3(9) . . ?
C6A C5A H5A 119.3 . . ?
C4A C5A C6A 121.4(12) . . ?
C4A C5A H5A 119.3 . . ?
C5A C4A H4A 119.2 . . ?
C5A C4A C3A 121.7(15) . . ?
C3A C4A H4A 119.2 . . ?
C4A C3A H3A 120.5 . . ?
C4A C3A C2A 118.9(16) . . ?
C2A C3A H3A 120.5 . . ?
C3A C2A H2A 121.6 . . ?
C3A C2A C1 116.9(12) . . ?
C1 C2A H2A 121.6 . . ?
C6 C1 C2 120.0(5) . . ?
C6 C1 O1 125.2(5) . . ?
O1 C1 C2 114.8(5) . . ?
O1A C1 C2A 112.0(6) . . ?
C6A C1 O1A 127.4(6) . . ?
C6A C1 C2A 120.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
