# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2056537'
loop_
_audit_author_name
_audit_author_address
'Brian L. Scott'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_1                   
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: Enriched, weapons-grade 239Pu was used for the synthesis of compound
1, the correct FW is 899.86 based on this.
;
_vrf_CHEMW01_1                   
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: Enriched, weapons-grade 239Pu was used for the synthesis of compound
1, the correct FW is 899.86 based on this.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 N8 O4 Pu'
_chemical_formula_sum            'C36 H52 N8 O4 Pu'
_chemical_formula_weight         899.86

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           'I 2/c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.550(4)
_cell_length_b                   10.078(2)
_cell_length_c                   21.290(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.496(16)
_cell_angle_gamma                90
_cell_volume                     3724.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.66

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.819
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6551
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         25.752
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6551
_reflns_number_gt                5814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_computing_publication_material  'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6551
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_restrained_S_all      1.400
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pu1 Pu 0.0000 0.12593(3) 0.2500 0.01148(9) Uani 1 2 d S T P . .
O1 O 0.0704(2) 0.2944(3) 0.22265(16) 0.0169(8) Uani 1 1 d . . . . .
O2 O -0.0540(2) -0.0436(3) 0.19204(16) 0.0170(8) Uani 1 1 d . . . . .
N1 N 0.1058(2) 0.0685(4) 0.1882(2) 0.0148(10) Uani 1 1 d . . . . .
N2 N 0.1205(3) 0.2916(4) 0.1787(2) 0.0219(11) Uani 1 1 d . . . . .
N3 N -0.0694(2) 0.1808(4) 0.1419(2) 0.0163(10) Uani 1 1 d . . . . .
N4 N -0.0878(3) -0.0418(4) 0.1295(2) 0.0185(11) Uani 1 1 d . . . . .
C1 C 0.1282(3) -0.0578(6) 0.1788(3) 0.0192(12) Uani 1 1 d . . . . .
H1 H 0.1024 -0.1265 0.1959 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1860(3) -0.0894(6) 0.1458(3) 0.0258(14) Uani 1 1 d . . . . .
H2 H 0.2005 -0.1772 0.1412 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2232(3) 0.0139(6) 0.1189(3) 0.0268(14) Uani 1 1 d . . . . .
H3 H 0.2622 -0.0055 0.0951 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2031(3) 0.1427(6) 0.1270(3) 0.0241(13) Uani 1 1 d . . . . .
H4 H 0.2275 0.2112 0.1085 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1443(3) 0.1701(5) 0.1640(3) 0.0180(12) Uani 1 1 d . . . . .
C6 C 0.1539(3) 0.4222(5) 0.1639(3) 0.0217(13) Uani 1 1 d . . . . .
C7 C 0.2380(3) 0.4302(6) 0.1936(3) 0.0327(15) Uani 1 1 d . . . . .
H7A H 0.2420 0.4193 0.2387 0.049 Uiso 1 1 calc R U . . .
H7B H 0.2586 0.5151 0.1843 0.049 Uiso 1 1 calc R U . . .
H7C H 0.2666 0.3613 0.1764 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1432(4) 0.4415(7) 0.0920(3) 0.0458(19) Uani 1 1 d . . . . .
H8A H 0.1747 0.3789 0.0736 0.069 Uiso 1 1 calc R U . . .
H8B H 0.1581 0.5301 0.0825 0.069 Uiso 1 1 calc R U . . .
H8C H 0.0901 0.4278 0.0748 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1103(4) 0.5313(6) 0.1920(4) 0.046(2) Uani 1 1 d . . . . .
H9A H 0.0570 0.5280 0.1736 0.069 Uiso 1 1 calc R U . . .
H9B H 0.1315 0.6159 0.1830 0.069 Uiso 1 1 calc R U . . .
H9C H 0.1148 0.5194 0.2371 0.069 Uiso 1 1 calc R U . . .
C10 C -0.0765(3) 0.3060(6) 0.1186(3) 0.0212(13) Uani 1 1 d . . . . .
H10 H -0.0606 0.3754 0.1462 0.025 Uiso 1 1 calc R U . . .
C11 C -0.1053(3) 0.3368(5) 0.0578(3) 0.0235(14) Uani 1 1 d . . . . .
H11 H -0.1107 0.4245 0.0443 0.028 Uiso 1 1 calc R U . . .
C12 C -0.1265(3) 0.2323(6) 0.0163(3) 0.0243(13) Uani 1 1 d . . . . .
H12 H -0.1453 0.2503 -0.0260 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1203(3) 0.1042(6) 0.0365(3) 0.0252(13) Uani 1 1 d . . . . .
H13 H -0.1337 0.0347 0.0082 0.030 Uiso 1 1 calc R U . . .
C14 C -0.0931(3) 0.0783(5) 0.1014(3) 0.0168(12) Uani 1 1 d . . . . .
C15 C -0.0980(3) -0.1750(5) 0.0985(3) 0.0187(12) Uani 1 1 d . . . . .
C16 C -0.0900(4) -0.2798(5) 0.1507(3) 0.0337(16) Uani 1 1 d . . . . .
H16A H -0.0383 -0.2789 0.1731 0.051 Uiso 1 1 calc R U . . .
H16B H -0.1011 -0.3658 0.1322 0.051 Uiso 1 1 calc R U . . .
H16C H -0.1255 -0.2609 0.1798 0.051 Uiso 1 1 calc R U . . .
C17 C -0.0372(4) -0.1964(7) 0.0556(3) 0.0430(18) Uani 1 1 d . . . . .
H17A H -0.0459 -0.1360 0.0205 0.064 Uiso 1 1 calc R U . . .
H17B H -0.0402 -0.2859 0.0401 0.064 Uiso 1 1 calc R U . . .
H17C H 0.0130 -0.1808 0.0793 0.064 Uiso 1 1 calc R U . . .
C18 C -0.1794(3) -0.1880(6) 0.0614(3) 0.0271(14) Uani 1 1 d . . . . .
H18A H -0.2164 -0.1599 0.0877 0.041 Uiso 1 1 calc R U . . .
H18B H -0.1889 -0.2788 0.0491 0.041 Uiso 1 1 calc R U . . .
H18C H -0.1838 -0.1332 0.0241 0.041 Uiso 1 1 calc R U . . .


_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 2.227(3) . ?
Pu1 O1 2.227(3) 2 ?
Pu1 O2 2.235(3) 2 ?
Pu1 O2 2.235(3) . ?
Pu1 N3 2.501(4) 2 ?
Pu1 N3 2.501(4) . ?
Pu1 N1 2.498(4) 2 ?
Pu1 N1 2.498(4) . ?
O1 N2 1.377(6) . ?
O2 N4 1.376(5) . ?
N1 C1 1.356(7) . ?
N1 C5 1.368(7) . ?
N2 C5 1.345(7) . ?
N2 C6 1.493(7) . ?
N3 C10 1.355(7) . ?
N3 C14 1.369(7) . ?
N4 C14 1.347(7) . ?
N4 C15 1.494(7) . ?
C1 C2 1.355(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(8) . ?
C4 H4 0.9300 . ?
C6 C9 1.512(8) . ?
C6 C8 1.526(8) . ?
C6 C7 1.519(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.355(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.419(8) . ?
C13 H13 0.9300 . ?
C15 C16 1.525(8) . ?
C15 C18 1.532(8) . ?
C15 C17 1.519(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pu1 O1 80.64(18) . 2 ?
O1 Pu1 O2 121.39(13) . 2 ?
O1 Pu1 O2 130.16(13) 2 2 ?
O1 Pu1 O2 130.16(13) . . ?
O1 Pu1 O2 121.39(13) 2 . ?
O2 Pu1 O2 80.27(18) 2 . ?
O1 Pu1 N3 81.87(13) . 2 ?
O1 Pu1 N3 78.72(13) 2 2 ?
O2 Pu1 N3 63.38(13) 2 2 ?
O2 Pu1 N3 141.82(13) . 2 ?
O1 Pu1 N3 78.72(13) . . ?
O1 Pu1 N3 81.87(13) 2 . ?
O2 Pu1 N3 141.82(14) 2 . ?
O2 Pu1 N3 63.38(13) . . ?
N3 Pu1 N3 154.5(2) 2 . ?
O1 Pu1 N1 142.99(13) . 2 ?
O1 Pu1 N1 63.54(13) 2 2 ?
O2 Pu1 N1 79.61(13) 2 2 ?
O2 Pu1 N1 80.00(13) . 2 ?
N3 Pu1 N1 82.25(14) 2 2 ?
N3 Pu1 N1 103.72(14) . 2 ?
O1 Pu1 N1 63.54(13) . . ?
O1 Pu1 N1 142.99(14) 2 . ?
O2 Pu1 N1 80.00(13) 2 . ?
O2 Pu1 N1 79.61(13) . . ?
N3 Pu1 N1 103.72(14) 2 . ?
N3 Pu1 N1 82.25(14) . . ?
N1 Pu1 N1 153.2(2) 2 . ?
N2 O1 Pu1 126.7(3) . . ?
N4 O2 Pu1 127.7(3) . . ?
C1 N1 C5 118.6(5) . . ?
C1 N1 Pu1 123.3(4) . . ?
C5 N1 Pu1 118.1(3) . . ?
C5 N2 O1 115.4(4) . . ?
C5 N2 C6 127.5(5) . . ?
O1 N2 C6 115.8(4) . . ?
C10 N3 C14 118.0(5) . . ?
C10 N3 Pu1 123.3(4) . . ?
C14 N3 Pu1 118.3(3) . . ?
C14 N4 O2 115.6(4) . . ?
C14 N4 C15 128.0(4) . . ?
O2 N4 C15 114.9(4) . . ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N2 C5 N1 114.0(5) . . ?
N2 C5 C4 125.8(5) . . ?
N1 C5 C4 120.2(5) . . ?
C9 C6 N2 108.7(5) . . ?
C9 C6 C8 108.0(5) . . ?
N2 C6 C8 109.3(5) . . ?
C9 C6 C7 108.3(5) . . ?
N2 C6 C7 110.3(5) . . ?
C8 C6 C7 112.2(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 124.4(5) . . ?
N3 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C12 117.4(5) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N4 C14 N3 113.9(5) . . ?
N4 C14 C13 126.0(5) . . ?
N3 C14 C13 120.1(5) . . ?
N4 C15 C16 108.0(4) . . ?
N4 C15 C18 110.2(4) . . ?
C16 C15 C18 107.2(5) . . ?
N4 C15 C17 110.1(5) . . ?
C16 C15 C17 110.0(5) . . ?
C18 C15 C17 111.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pu1 O1 N2 C5 -18.9(6) . . . . ?
Pu1 O1 N2 C6 173.3(3) . . . . ?
Pu1 O2 N4 C14 -4.6(6) . . . . ?
Pu1 O2 N4 C15 162.9(3) . . . . ?
C5 N1 C1 C2 -1.0(8) . . . . ?
Pu1 N1 C1 C2 -179.4(4) . . . . ?
N1 C1 C2 C3 -1.5(9) . . . . ?
C1 C2 C3 C4 1.6(9) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
O1 N2 C5 N1 9.1(7) . . . . ?
C6 N2 C5 N1 175.2(5) . . . . ?
O1 N2 C5 C4 -171.0(5) . . . . ?
C6 N2 C5 C4 -4.9(9) . . . . ?
C1 N1 C5 N2 -176.6(5) . . . . ?
Pu1 N1 C5 N2 1.8(6) . . . . ?
C1 N1 C5 C4 3.5(7) . . . . ?
Pu1 N1 C5 C4 -178.1(4) . . . . ?
C3 C4 C5 N2 176.8(5) . . . . ?
C3 C4 C5 N1 -3.4(8) . . . . ?
C5 N2 C6 C9 -177.8(6) . . . . ?
O1 N2 C6 C9 -11.7(7) . . . . ?
C5 N2 C6 C8 64.6(7) . . . . ?
O1 N2 C6 C8 -129.4(5) . . . . ?
C5 N2 C6 C7 -59.2(7) . . . . ?
O1 N2 C6 C7 106.8(5) . . . . ?
C14 N3 C10 C11 -0.2(8) . . . . ?
Pu1 N3 C10 C11 171.5(4) . . . . ?
N3 C10 C11 C12 -2.2(9) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C11 C12 C13 C14 1.3(9) . . . . ?
O2 N4 C14 N3 -5.2(6) . . . . ?
C15 N4 C14 N3 -170.7(5) . . . . ?
O2 N4 C14 C13 175.1(5) . . . . ?
C15 N4 C14 C13 9.6(9) . . . . ?
C10 N3 C14 N4 -176.5(5) . . . . ?
Pu1 N3 C14 N4 11.3(6) . . . . ?
C10 N3 C14 C13 3.2(7) . . . . ?
Pu1 N3 C14 C13 -169.0(4) . . . . ?
C12 C13 C14 N4 176.0(5) . . . . ?
C12 C13 C14 N3 -3.7(8) . . . . ?
C14 N4 C15 C16 -177.4(5) . . . . ?
O2 N4 C15 C16 16.9(6) . . . . ?
C14 N4 C15 C18 -60.6(7) . . . . ?
O2 N4 C15 C18 133.7(5) . . . . ?
C14 N4 C15 C17 62.4(7) . . . . ?
O2 N4 C15 C17 -103.2(5) . . . . ?

_refine_diff_density_max         2.003
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.140


_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2056538'
loop_
_audit_author_name
_audit_author_address
'Brian L. Scott'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

_vrf_PLAT043_3                   
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: 243Am was used during the synthesis of compound 3, rather than the 
more common 241Am. As such, the correct FW is 1477.40.
;

_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H78 Am2 N12 O6'
_chemical_formula_sum            'C54 H78 Am2 N12 O6'
_chemical_formula_weight         1477.40
_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'
Am Am -7.8990 4.5130 '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                   12.9096(17)
_cell_length_b                   16.627(2)
_cell_length_c                   13.5557(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.1463(16)
_cell_angle_gamma                90
_cell_volume                     2854.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7145
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28632
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.778
_diffrn_reflns_theta_min         1.961
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω 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                4241
_reflns_number_total             5455
_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+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+1.4914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7 = C6-C8 = C6-C9 = C6-C7' = C6-C8' = C6-C9'
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7') \\sim
Ueq, Uanis(C8') \\sim Ueq, Uanis(C9') \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.007
4. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C7'(0.5) H7'A(0.5) H7'B(0.5)
 H7'C(0.5) C8'(0.5) H8'A(0.5) H8'B(0.5) H8'C(0.5) C9'(0.5) H9'A(0.5) H9'B(0.5)
 H9'C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7'(H7'A,H7'B,H7'C),
 C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_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
Am1 Am -0.01990(2) 1.02063(2) 0.85440(2) 0.01898(7) Uani 1 1 d . . . . .
N1 N 0.0510(3) 1.1481(3) 0.7894(3) 0.0254(10) Uani 1 1 d . . . . .
N2 N 0.2122(4) 1.0923(3) 0.8485(4) 0.0357(12) Uani 1 1 d . . . . .
N3 N -0.0154(3) 0.9536(3) 0.6850(3) 0.0223(10) Uani 1 1 d . . . . .
N4 N -0.1907(3) 0.9847(3) 0.6433(3) 0.0305(11) Uani 1 1 d . . . . .
N5 N 0.0065(3) 0.8713(3) 0.9208(3) 0.0244(10) Uani 1 1 d . . . . .
N6 N 0.1382(3) 0.8767(2) 1.0690(3) 0.0230(10) Uani 1 1 d . . . . .
O1 O 0.1571(3) 1.0226(2) 0.8540(3) 0.0278(8) Uani 1 1 d . . . . .
O2 O -0.1730(3) 1.0247(2) 0.7342(3) 0.0273(8) Uani 1 1 d . . . . .
O3 O -0.0452(3) 0.9241(2) 0.9787(2) 0.0220(8) Uani 1 1 d . . . . .
C1 C -0.0091(5) 1.2116(4) 0.7533(4) 0.0318(14) Uani 1 1 d . . . . .
H1 H -0.081905 1.204440 0.738733 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0296(5) 1.2864(4) 0.7365(4) 0.0418(16) Uani 1 1 d . . . . .
H2 H -0.014795 1.329039 0.712603 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1385(5) 1.2947(4) 0.7573(5) 0.0432(17) Uani 1 1 d . . . . .
H3 H 0.168221 1.344322 0.747657 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2024(5) 1.2322(4) 0.7912(5) 0.0387(16) Uani 1 1 d . . . . .
H4 H 0.275346 1.238474 0.802657 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1580(4) 1.1571(3) 0.8092(4) 0.0292(13) Uani 1 1 d . . . . .
C6 C 0.3284(4) 1.0826(3) 0.8779(5) 0.0431(17) Uani 1 1 d D . . . .
C7 C 0.3748(16) 1.0990(12) 0.7804(13) 0.072(6) Uani 0.5 1 d D U P A 1
H7A H 0.329880 1.074759 0.723473 0.108 Uiso 0.5 1 calc R U P A 1
H7B H 0.444300 1.076224 0.788594 0.108 Uiso 0.5 1 calc R U P A 1
H7C H 0.378509 1.155905 0.769886 0.108 Uiso 0.5 1 calc R U P A 1
C8 C 0.3568(14) 0.9959(8) 0.8998(15) 0.067(5) Uani 0.5 1 d D U P A 1
H8A H 0.333823 0.979734 0.960077 0.101 Uiso 0.5 1 calc R U P A 1
H8B H 0.431923 0.989507 0.908650 0.101 Uiso 0.5 1 calc R U P A 1
H8C H 0.322763 0.963151 0.844667 0.101 Uiso 0.5 1 calc R U P A 1
C9 C 0.3748(17) 1.1377(11) 0.9630(12) 0.050(6) Uani 0.5 1 d D U P A 1
H9A H 0.369084 1.192421 0.939955 0.075 Uiso 0.5 1 calc R U P A 1
H9B H 0.447772 1.124485 0.986458 0.075 Uiso 0.5 1 calc R U P A 1
H9C H 0.337051 1.131457 1.017045 0.075 Uiso 0.5 1 calc R U P A 1
C7' C 0.3779(15) 1.0601(12) 0.7940(13) 0.061(5) Uani 0.5 1 d D U P A 2
H7'A H 0.347690 1.010632 0.765167 0.092 Uiso 0.5 1 calc R U P A 2
H7'B H 0.452354 1.053096 0.817566 0.092 Uiso 0.5 1 calc R U P A 2
H7'C H 0.366117 1.101691 0.743994 0.092 Uiso 0.5 1 calc R U P A 2
C8' C 0.3443(12) 1.0118(9) 0.9575(12) 0.058(4) Uani 0.5 1 d D U P A 2
H8'A H 0.307431 0.964862 0.928088 0.087 Uiso 0.5 1 calc R U P A 2
H8'B H 0.316945 1.027777 1.015515 0.087 Uiso 0.5 1 calc R U P A 2
H8'C H 0.418184 0.999898 0.977086 0.087 Uiso 0.5 1 calc R U P A 2
C9' C 0.3826(16) 1.1547(10) 0.9366(13) 0.042(5) Uani 0.5 1 d D U P A 2
H9'A H 0.444959 1.136878 0.981841 0.064 Uiso 0.5 1 calc R U P A 2
H9'B H 0.335112 1.179084 0.974254 0.064 Uiso 0.5 1 calc R U P A 2
H9'C H 0.401556 1.193230 0.890472 0.064 Uiso 0.5 1 calc R U P A 2
C10 C 0.0715(4) 0.9199(3) 0.6614(4) 0.0261(13) Uani 1 1 d . . . . .
H10 H 0.134296 0.923722 0.708252 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0739(5) 0.8809(3) 0.5744(4) 0.0343(15) Uani 1 1 d . . . . .
H11 H 0.135103 0.856038 0.563199 0.041 Uiso 1 1 calc R U . . .
C12 C -0.0190(5) 0.8795(4) 0.5018(4) 0.0351(15) Uani 1 1 d . . . . .
H12 H -0.019320 0.854642 0.440323 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1086(5) 0.9138(3) 0.5199(4) 0.0346(15) Uani 1 1 d . . . . .
H13 H -0.169895 0.913558 0.470871 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1074(4) 0.9503(3) 0.6157(4) 0.0243(12) Uani 1 1 d . . . . .
C15 C -0.3030(4) 0.9822(4) 0.5885(4) 0.0328(14) Uani 1 1 d . . . . .
C16 C -0.3719(5) 1.0185(5) 0.6554(6) 0.061(2) Uani 1 1 d . . . . .
H16A H -0.363626 0.988473 0.716880 0.092 Uiso 1 1 calc R U . . .
H16B H -0.444447 1.016678 0.621535 0.092 Uiso 1 1 calc R U . . .
H16C H -0.351425 1.073353 0.670081 0.092 Uiso 1 1 calc R U . . .
C17 C -0.3141(5) 1.0334(4) 0.4929(5) 0.055(2) Uani 1 1 d . . . . .
H17A H -0.288475 1.086686 0.510368 0.083 Uiso 1 1 calc R U . . .
H17B H -0.387094 1.035877 0.460599 0.083 Uiso 1 1 calc R U . . .
H17C H -0.273769 1.009544 0.448015 0.083 Uiso 1 1 calc R U . . .
C18 C -0.3399(5) 0.8959(4) 0.5657(5) 0.0480(18) Uani 1 1 d . . . . .
H18A H -0.297031 0.870964 0.523827 0.072 Uiso 1 1 calc R U . . .
H18B H -0.412285 0.895973 0.531520 0.072 Uiso 1 1 calc R U . . .
H18C H -0.333469 0.866425 0.627500 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2364(4) 0.8588(3) 1.1178(4) 0.0309(14) Uani 1 1 d . . . . .
H19 H 0.256451 0.874625 1.184522 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3088(5) 0.8182(4) 1.0740(4) 0.0360(15) Uani 1 1 d . . . . .
H20 H 0.374944 0.804823 1.111089 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2805(5) 0.7979(3) 0.9735(4) 0.0369(15) Uani 1 1 d . . . . .
H21 H 0.328170 0.771472 0.941307 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1828(5) 0.8169(3) 0.9222(4) 0.0310(14) Uani 1 1 d . . . . .
H22 H 0.164061 0.805757 0.853888 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0665(5) 0.7999(3) 0.8879(4) 0.0308(14) Uani 1 1 d . . . . .
C24 C -0.0819(5) 0.7531(4) 0.9805(4) 0.0429(17) Uani 1 1 d . . . . .
H24A H -0.111670 0.787844 1.024297 0.064 Uiso 1 1 calc R U . . .
H24B H -0.014934 0.733208 1.015393 0.064 Uiso 1 1 calc R U . . .
H24C H -0.128747 0.708700 0.960357 0.064 Uiso 1 1 calc R U . . .
C25 C -0.0220(6) 0.7444(4) 0.8171(5) 0.0500(19) Uani 1 1 d . . . . .
H25A H -0.074195 0.705035 0.789928 0.075 Uiso 1 1 calc R U . . .
H25B H 0.039671 0.717737 0.853456 0.075 Uiso 1 1 calc R U . . .
H25C H -0.003488 0.775361 0.763338 0.075 Uiso 1 1 calc R U . . .
C26 C -0.1701(5) 0.8332(4) 0.8327(5) 0.0480(18) Uani 1 1 d . . . . .
H26A H -0.200739 0.866552 0.877326 0.072 Uiso 1 1 calc R U . . .
H26B H -0.217282 0.789705 0.809083 0.072 Uiso 1 1 calc R U . . .
H26C H -0.158369 0.864682 0.776492 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1105(4) 0.8534(3) 0.9723(4) 0.0247(12) 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
Am1 N1 2.534(4) . ?
Am1 N3 2.563(4) . ?
Am1 N5 2.641(4) . ?
Am1 N6 2.634(4) 3_577 ?
Am1 O1 2.286(3) . ?
Am1 O2 2.307(3) . ?
Am1 O3 2.395(3) . ?
Am1 O3 2.436(3) 3_577 ?
N1 C1 1.344(7) . ?
N1 C5 1.364(7) . ?
N2 O1 1.370(5) . ?
N2 C5 1.338(7) . ?
N2 C6 1.485(7) . ?
N3 C10 1.347(6) . ?
N3 C14 1.365(6) . ?
N4 O2 1.379(5) . ?
N4 C14 1.335(7) . ?
N4 C15 1.496(6) . ?
N5 O3 1.426(5) . ?
N5 C23 1.527(6) . ?
N5 C27 1.420(6) . ?
N6 C19 1.345(7) . ?
N6 C27 1.348(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(8) . ?
C6 C7 1.577(14) . ?
C6 C8 1.502(13) . ?
C6 C9 1.505(14) . ?
C6 C7' 1.457(14) . ?
C6 C8' 1.582(13) . ?
C6 C9' 1.531(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.351(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.431(7) . ?
C15 C16 1.513(8) . ?
C15 C17 1.533(9) . ?
C15 C18 1.524(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.354(8) . ?
C22 H22 0.9300 . ?
C22 C27 1.394(7) . ?
C23 C24 1.523(7) . ?
C23 C25 1.522(8) . ?
C23 C26 1.506(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Am1 N3 88.86(13) . . ?
N1 Am1 N5 150.91(14) . . ?
N1 Am1 N6 82.56(13) . 3_577 ?
N3 Am1 N5 82.68(13) . . ?
N3 Am1 N6 138.60(13) . 3_577 ?
N6 Am1 N5 121.44(13) 3_577 . ?
O1 Am1 N1 63.84(13) . . ?
O1 Am1 N3 78.95(13) . . ?
O1 Am1 N5 87.18(13) . . ?
O1 Am1 N6 130.37(13) . 3_577 ?
O1 Am1 O2 135.89(13) . . ?
O1 Am1 O3 80.31(12) . 3_577 ?
O1 Am1 O3 106.46(12) . . ?
O2 Am1 N1 92.73(14) . . ?
O2 Am1 N3 62.88(13) . . ?
O2 Am1 N5 107.73(13) . . ?
O2 Am1 N6 77.11(13) . 3_577 ?
O2 Am1 O3 137.71(12) . 3_577 ?
O2 Am1 O3 107.58(12) . . ?
O3 Am1 N1 155.94(13) . . ?
O3 Am1 N1 85.66(13) 3_577 . ?
O3 Am1 N3 158.86(13) 3_577 . ?
O3 Am1 N3 111.62(13) . . ?
O3 Am1 N5 92.28(12) 3_577 . ?
O3 Am1 N5 32.43(11) . . ?
O3 Am1 N6 60.75(12) 3_577 3_577 ?
O3 Am1 N6 89.38(12) . 3_577 ?
O3 Am1 O3 70.68(13) . 3_577 ?
C1 N1 Am1 124.2(4) . . ?
C1 N1 C5 118.5(5) . . ?
C5 N1 Am1 116.3(3) . . ?
O1 N2 C6 113.7(4) . . ?
C5 N2 O1 117.8(5) . . ?
C5 N2 C6 128.2(5) . . ?
C10 N3 Am1 123.9(3) . . ?
C10 N3 C14 118.3(5) . . ?
C14 N3 Am1 117.8(3) . . ?
O2 N4 C15 115.8(4) . . ?
C14 N4 O2 116.9(4) . . ?
C14 N4 C15 127.3(4) . . ?
O3 N5 Am1 64.2(2) . . ?
O3 N5 C23 108.1(4) . . ?
C23 N5 Am1 126.8(3) . . ?
C27 N5 Am1 114.3(3) . . ?
C27 N5 O3 110.9(4) . . ?
C27 N5 C23 116.9(4) . . ?
C19 N6 Am1 120.9(3) . 3_577 ?
C19 N6 C27 117.5(5) . . ?
C27 N6 Am1 120.3(3) . 3_577 ?
N2 O1 Am1 122.8(3) . . ?
N4 O2 Am1 126.1(3) . . ?
Am1 O3 Am1 109.32(13) . 3_577 ?
N5 O3 Am1 129.0(3) . 3_577 ?
N5 O3 Am1 83.3(2) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.6(6) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 H2 121.9 . . ?
C1 C2 C3 116.3(6) . . ?
C3 C2 H2 121.9 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.5(5) . . ?
N2 C5 N1 115.0(5) . . ?
N2 C5 C4 125.5(6) . . ?
N2 C6 C7 106.5(9) . . ?
N2 C6 C8 110.7(8) . . ?
N2 C6 C9 111.8(10) . . ?
N2 C6 C8' 104.8(7) . . ?
N2 C6 C9' 113.0(9) . . ?
C8 C6 C7 102.3(11) . . ?
C8 C6 C9 112.8(11) . . ?
C9 C6 C7 112.2(12) . . ?
C7' C6 N2 113.0(9) . . ?
C7' C6 C8' 108.8(11) . . ?
C7' C6 C9' 112.4(12) . . ?
C9' C6 C8' 104.0(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7' H7'A 109.5 . . ?
C6 C7' H7'B 109.5 . . ?
C6 C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C6 C8' H8'A 109.5 . . ?
C6 C8' H8'B 109.5 . . ?
C6 C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C6 C9' H9'A 109.5 . . ?
C6 C9' H9'B 109.5 . . ?
C6 C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
N3 C10 H10 117.7 . . ?
N3 C10 C11 124.5(5) . . ?
C11 C10 H10 117.7 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.5(5) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
N3 C14 C13 119.8(5) . . ?
N4 C14 N3 115.5(5) . . ?
N4 C14 C13 124.6(5) . . ?
N4 C15 C16 108.5(5) . . ?
N4 C15 C17 109.1(5) . . ?
N4 C15 C18 111.2(5) . . ?
C16 C15 C17 108.4(6) . . ?
C16 C15 C18 107.5(5) . . ?
C18 C15 C17 112.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19 118.3 . . ?
N6 C19 C20 123.4(5) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(6) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C27 119.8(5) . . ?
C27 C22 H22 120.1 . . ?
C24 C23 N5 109.1(4) . . ?
C25 C23 N5 111.6(5) . . ?
C25 C23 C24 109.6(5) . . ?
C26 C23 N5 107.3(4) . . ?
C26 C23 C24 110.7(5) . . ?
C26 C23 C25 108.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 N5 117.8(5) . . ?
N6 C27 C22 121.4(5) . . ?
C22 C27 N5 120.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Am1 N1 C1 C2 166.5(4) . . . . ?
Am1 N1 C5 N2 8.7(6) . . . . ?
Am1 N1 C5 C4 -169.0(4) . . . . ?
Am1 N3 C10 C11 176.6(4) . . . . ?
Am1 N3 C14 N4 1.6(6) . . . . ?
Am1 N3 C14 C13 179.7(4) . . . . ?
Am1 N5 O3 Am1 -109.5(3) . . . 3_577 ?
Am1 N5 C23 C24 -135.2(4) . . . . ?
Am1 N5 C23 C25 103.5(5) . . . . ?
Am1 N5 C23 C26 -15.2(6) . . . . ?
Am1 N5 C27 N6 80.1(5) . . . . ?
Am1 N5 C27 C22 -96.3(5) . . . . ?
Am1 N6 C19 C20 -167.2(4) 3_577 . . . ?
Am1 N6 C27 N5 -13.5(6) 3_577 . . . ?
Am1 N6 C27 C22 162.9(4) 3_577 . . . ?
N1 C1 C2 C3 1.2(9) . . . . ?
N3 C10 C11 C12 3.7(8) . . . . ?
N6 C19 C20 C21 2.9(9) . . . . ?
O1 N2 C5 N1 7.2(7) . . . . ?
O1 N2 C5 C4 -175.4(5) . . . . ?
O1 N2 C6 C7 114.5(9) . . . . ?
O1 N2 C6 C8 4.0(10) . . . . ?
O1 N2 C6 C9 -122.6(9) . . . . ?
O1 N2 C6 C7' 88.6(10) . . . . ?
O1 N2 C6 C8' -29.7(9) . . . . ?
O1 N2 C6 C9' -142.3(9) . . . . ?
O2 N4 C14 N3 4.9(7) . . . . ?
O2 N4 C14 C13 -173.2(5) . . . . ?
O2 N4 C15 C16 -5.9(7) . . . . ?
O2 N4 C15 C17 111.9(6) . . . . ?
O2 N4 C15 C18 -123.9(5) . . . . ?
O3 N5 C23 C24 -64.2(6) . . . . ?
O3 N5 C23 C25 174.5(4) . . . . ?
O3 N5 C23 C26 55.8(5) . . . . ?
O3 N5 C27 N6 9.8(6) . . . . ?
O3 N5 C27 C22 -166.6(4) . . . . ?
C1 N1 C5 N2 177.5(5) . . . . ?
C1 N1 C5 C4 -0.1(8) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C3 C4 C5 -2.0(9) . . . . ?
C3 C4 C5 N1 1.8(9) . . . . ?
C3 C4 C5 N2 -175.6(6) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C5 N2 O1 Am1 -22.6(6) . . . . ?
C5 N2 C6 C7 -58.5(11) . . . . ?
C5 N2 C6 C8 -168.9(10) . . . . ?
C5 N2 C6 C9 64.4(11) . . . . ?
C5 N2 C6 C7' -84.4(11) . . . . ?
C5 N2 C6 C8' 157.3(9) . . . . ?
C5 N2 C6 C9' 44.7(11) . . . . ?
C6 N2 O1 Am1 163.6(4) . . . . ?
C6 N2 C5 N1 179.9(5) . . . . ?
C6 N2 C5 C4 -2.7(10) . . . . ?
C10 N3 C14 N4 -180.0(5) . . . . ?
C10 N3 C14 C13 -1.8(7) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C11 C12 C13 C14 -1.3(9) . . . . ?
C12 C13 C14 N3 3.2(8) . . . . ?
C12 C13 C14 N4 -178.8(6) . . . . ?
C14 N3 C10 C11 -1.8(8) . . . . ?
C14 N4 O2 Am1 -10.6(7) . . . . ?
C14 N4 C15 C16 171.4(6) . . . . ?
C14 N4 C15 C17 -70.7(7) . . . . ?
C14 N4 C15 C18 53.5(8) . . . . ?
C15 N4 O2 Am1 167.1(4) . . . . ?
C15 N4 C14 N3 -172.4(5) . . . . ?
C15 N4 C14 C13 9.5(9) . . . . ?
C19 N6 C27 N5 179.3(5) . . . . ?
C19 N6 C27 C22 -4.3(8) . . . . ?
C19 C20 C21 C22 -1.3(9) . . . . ?
C20 C21 C22 C27 -2.9(9) . . . . ?
C21 C22 C27 N5 -177.8(5) . . . . ?
C21 C22 C27 N6 5.9(8) . . . . ?
C23 N5 O3 Am1 127.7(3) . . . 3_577 ?
C23 N5 O3 Am1 -122.8(3) . . . . ?
C23 N5 C27 N6 -114.7(5) . . . . ?
C23 N5 C27 C22 68.9(6) . . . . ?
C27 N5 O3 Am1 107.8(4) . . . . ?
C27 N5 O3 Am1 -1.7(5) . . . 3_577 ?
C27 N5 C23 C24 61.7(6) . . . . ?
C27 N5 C23 C25 -59.6(6) . . . . ?
C27 N5 C23 C26 -178.3(5) . . . . ?
C27 N6 C19 C20 -0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
