# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_lk-11_a
_database_code_depnum_ccdc_archive 'CCDC 2310068'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        2
_chemical_formula_moiety         'C20 H48 N10 P2 U'
_chemical_formula_sum            'C20 H48 N10 P2 U'
_chemical_formula_weight         728.65
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.909(3)
_cell_length_b                   10.674(3)
_cell_length_c                   14.833(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.484(10)
_cell_angle_gamma                90
_cell_volume                     1519.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.475
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8703.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46664
_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         27.504
_diffrn_reflns_theta_min         2.377
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2670
_reflns_number_total             3476
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.062
_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)+(0.0166P)²+0.1328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C),
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.5000 0.5000 0.5000 0.03227(5) Uani 1 2 d S . P . .
P1 P 0.65197(6) 0.72457(5) 0.45420(4) 0.04045(13) Uani 1 1 d . . . . .
N1 N 0.25022(18) 0.61093(17) 0.48343(14) 0.0453(4) Uani 1 1 d . . . . .
N2 N 0.48615(18) 0.70100(16) 0.44925(13) 0.0402(4) Uani 1 1 d . . . . .
N4 N 0.4770(2) 0.3904(2) 0.27826(15) 0.0531(5) Uani 1 1 d . . . . .
N3 N 0.4564(2) 0.4337(2) 0.34503(14) 0.0526(5) Uani 1 1 d . . . . .
C2 C 0.1770(3) 0.5787(3) 0.5558(2) 0.0586(7) Uani 1 1 d . . . . .
H2A H 0.1568 0.4887 0.5533 0.088 Uiso 1 1 calc R U . . .
H2B H 0.0896 0.6259 0.5448 0.088 Uiso 1 1 calc R U . . .
H2C H 0.2362 0.6002 0.6173 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6930(3) 0.8456(3) 0.62508(19) 0.0641(7) Uani 1 1 d . . . . .
H9A H 0.5938 0.8318 0.6207 0.096 Uiso 1 1 calc R U . . .
H9B H 0.7245 0.9207 0.6624 0.096 Uiso 1 1 calc R U . . .
H9C H 0.7466 0.7729 0.6547 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3688(3) 0.7872(2) 0.4287(2) 0.0538(6) Uani 1 1 d . . . . .
H4A H 0.3200 0.7829 0.3618 0.065 Uiso 1 1 calc R U . . .
H4B H 0.4016 0.8741 0.4436 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6727(3) 0.7786(2) 0.33972(17) 0.0551(6) Uani 1 1 d . . . . .
H5 H 0.7747 0.7926 0.3470 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7147(3) 0.8631(2) 0.52832(18) 0.0496(6) Uani 1 1 d . . . . .
H8 H 0.6591 0.9375 0.4994 0.060 Uiso 1 1 calc R U . . .
N5 N 0.4979(3) 0.3475(3) 0.2118(2) 0.1038(11) Uani 1 1 d . . . . .
C3 C 0.2717(3) 0.7487(2) 0.4879(2) 0.0547(6) Uani 1 1 d . . . . .
H3A H 0.3119 0.7743 0.5533 0.066 Uiso 1 1 calc R U . . .
H3B H 0.1809 0.7916 0.4654 0.066 Uiso 1 1 calc R U . . .
C1 C 0.1635(3) 0.5724(3) 0.39175(19) 0.0620(7) Uani 1 1 d . . . . .
H1A H 0.2123 0.5919 0.3436 0.093 Uiso 1 1 calc R U . . .
H1B H 0.0747 0.6177 0.3786 0.093 Uiso 1 1 calc R U . . .
H1C H 0.1459 0.4821 0.3921 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8677(3) 0.8885(3) 0.5325(2) 0.0807(9) Uani 1 1 d . . . . .
H10A H 0.9231 0.8137 0.5552 0.121 Uiso 1 1 calc R U . . .
H10B H 0.9010 0.9587 0.5748 0.121 Uiso 1 1 calc R U . . .
H10C H 0.8774 0.9095 0.4701 0.121 Uiso 1 1 calc R U . . .
C7 C 0.5999(4) 0.9019(3) 0.3053(2) 0.0867(10) Uani 1 1 d . . . . .
H7A H 0.4992 0.8922 0.2967 0.130 Uiso 1 1 calc R U . . .
H7B H 0.6194 0.9248 0.2458 0.130 Uiso 1 1 calc R U . . .
H7C H 0.6345 0.9678 0.3512 0.130 Uiso 1 1 calc R U . . .
C6 C 0.6290(4) 0.6763(3) 0.2677(2) 0.0801(9) Uani 1 1 d . . . . .
H6A H 0.6828 0.6002 0.2891 0.120 Uiso 1 1 calc R U . . .
H6B H 0.6463 0.7037 0.2086 0.120 Uiso 1 1 calc R U . . .
H6C H 0.5294 0.6587 0.2589 0.120 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
U1 P1 2.9978(8) 3_666 ?
U1 P1 2.9978(8) . ?
U1 N1 2.6990(18) 3_666 ?
U1 N1 2.6990(18) . ?
U1 N2 2.2665(18) 3_666 ?
U1 N2 2.2664(18) . ?
U1 N3 2.340(2) . ?
U1 N3 2.340(2) 3_666 ?
P1 N2 1.6457(19) . ?
P1 C5 1.853(2) . ?
P1 C8 1.855(2) . ?
N1 C2 1.479(3) . ?
N1 C3 1.485(3) . ?
N1 C1 1.474(3) . ?
N2 C4 1.454(3) . ?
N4 N3 1.157(3) . ?
N4 N5 1.152(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.515(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.513(3) . ?
C5 H5 1.0000 . ?
C5 C7 1.526(4) . ?
C5 C6 1.513(4) . ?
C8 H8 1.0000 . ?
C8 C10 1.527(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
P1 U1 P1 180.0 . 3_666 ?
N1 U1 P1 97.46(5) 3_666 3_666 ?
N1 U1 P1 82.54(5) . 3_666 ?
N1 U1 P1 82.54(5) 3_666 . ?
N1 U1 P1 97.46(5) . . ?
N1 U1 N1 180.00(8) 3_666 . ?
N2 U1 P1 147.15(5) 3_666 . ?
N2 U1 P1 147.15(5) . 3_666 ?
N2 U1 P1 32.85(5) 3_666 3_666 ?
N2 U1 P1 32.85(5) . . ?
N2 U1 N1 115.06(6) . 3_666 ?
N2 U1 N1 64.94(6) . . ?
N2 U1 N1 115.06(6) 3_666 . ?
N2 U1 N1 64.94(6) 3_666 3_666 ?
N2 U1 N2 180.0 . 3_666 ?
N2 U1 N3 91.21(7) . 3_666 ?
N2 U1 N3 88.79(7) 3_666 3_666 ?
N2 U1 N3 88.79(7) . . ?
N2 U1 N3 91.21(7) 3_666 . ?
N3 U1 P1 89.94(5) 3_666 3_666 ?
N3 U1 P1 89.94(5) . . ?
N3 U1 P1 90.06(5) 3_666 . ?
N3 U1 P1 90.06(5) . 3_666 ?
N3 U1 N1 95.93(7) 3_666 3_666 ?
N3 U1 N1 84.07(7) 3_666 . ?
N3 U1 N1 95.93(7) . . ?
N3 U1 N1 84.07(7) . 3_666 ?
N3 U1 N3 180.00(11) 3_666 . ?
N2 P1 U1 48.34(6) . . ?
N2 P1 C5 110.19(11) . . ?
N2 P1 C8 109.34(10) . . ?
C5 P1 U1 129.32(9) . . ?
C5 P1 C8 101.40(11) . . ?
C8 P1 U1 128.02(8) . . ?
C2 N1 U1 115.92(15) . . ?
C2 N1 C3 106.77(19) . . ?
C3 N1 U1 108.20(13) . . ?
C1 N1 U1 105.75(14) . . ?
C1 N1 C2 109.1(2) . . ?
C1 N1 C3 111.2(2) . . ?
P1 N2 U1 98.80(8) . . ?
C4 N2 U1 130.35(14) . . ?
C4 N2 P1 130.53(15) . . ?
N5 N4 N3 179.7(3) . . ?
N4 N3 U1 159.0(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
N2 C4 H4A 110.2 . . ?
N2 C4 H4B 110.2 . . ?
N2 C4 C3 107.3(2) . . ?
H4A C4 H4B 108.5 . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
P1 C5 H5 106.7 . . ?
C7 C5 P1 115.07(18) . . ?
C7 C5 H5 106.7 . . ?
C6 C5 P1 110.14(18) . . ?
C6 C5 H5 106.7 . . ?
C6 C5 C7 111.0(3) . . ?
P1 C8 H8 108.1 . . ?
C9 C8 P1 110.92(17) . . ?
C9 C8 H8 108.1 . . ?
C9 C8 C10 111.0(2) . . ?
C10 C8 P1 110.36(18) . . ?
C10 C8 H8 108.1 . . ?
N1 C3 C4 110.35(19) . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
U1 P1 N2 C4 173.9(3) . . . . ?
U1 P1 C5 C7 113.1(2) . . . . ?
U1 P1 C5 C6 -13.3(3) . . . . ?
U1 P1 C8 C9 6.0(2) . . . . ?
U1 P1 C8 C10 129.43(18) . . . . ?
U1 N1 C3 C4 44.2(2) . . . . ?
U1 N2 C4 C3 27.0(3) . . . . ?
P1 N2 C4 C3 -145.09(19) . . . . ?
N2 P1 C5 C7 61.0(2) . . . . ?
N2 P1 C5 C6 -65.4(2) . . . . ?
N2 P1 C8 C9 57.6(2) . . . . ?
N2 P1 C8 C10 -178.87(19) . . . . ?
N2 C4 C3 N1 -45.9(3) . . . . ?
C2 N1 C3 C4 169.6(2) . . . . ?
C5 P1 N2 U1 125.21(10) . . . . ?
C5 P1 N2 C4 -60.9(2) . . . . ?
C5 P1 C8 C9 174.00(19) . . . . ?
C5 P1 C8 C10 -62.5(2) . . . . ?
C8 P1 N2 U1 -124.17(10) . . . . ?
C8 P1 N2 C4 49.7(2) . . . . ?
C8 P1 C5 C7 -54.7(3) . . . . ?
C8 P1 C5 C6 178.9(2) . . . . ?
C1 N1 C3 C4 -71.5(3) . . . . ?

_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_lk-1_a
_database_code_depnum_ccdc_archive 'CCDC 2310069'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        4
_chemical_formula_moiety         'C40 H96 N10 P4 U2'
_chemical_formula_sum            'C40 H98 N10 P4 U2'
_chemical_formula_weight         1319.22
_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'
P P 0.1023 0.0942 '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      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                   10.769(3)
_cell_length_b                   13.579(3)
_cell_length_c                   20.817(5)
_cell_angle_alpha                82.853(6)
_cell_angle_beta                 79.684(6)
_cell_angle_gamma                69.571(5)
_cell_volume                     2800.3(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.451
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    5.925
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0878 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7492.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15512
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6581
_reflns_number_total             9727
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1210
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18), C8(H8), C25(H25), C5(H5), C15(H15), C35(H35), C28(H28), C38(H38)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C33(H33A,H33B), C4(H4A,H4B), C13(H13A,H13B), C24(H24A,H24B),
 C23(H23A,H23B), C14(H14A,H14B), C34(H34A,H34B)
1.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C29(H29A,H29B,H29C), C22(H22A,H22B,
 H22C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C30(H30A,
 H30B,H30C), C12(H12A,H12B,H12C), C32(H32A,H32B,H32C), C19(H19A,H19B,H19C),
 C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C20(H20A,H20B,H20C), C6(H6A,H6B,H6C),
  C10(H10A,H10B,H10C), C36(H36A,H36B,H36C), C17(H17A,H17B,H17C), C7(H7A,H7B,
 H7C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C40(H40A,H40B,H40C), C26(H26A,H26B,
 H26C), C39(H39A,H39B,H39C)
;
_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 0.56607(4) 0.68098(3) 0.67252(2) 0.02746(12) Uani 1 1 d . . . . .
U1 U 0.39791(4) 0.79640(3) 0.81122(2) 0.02876(12) Uani 1 1 d . . . . .
P2 P 0.1966(3) 0.6828(2) 0.90101(14) 0.0302(6) Uani 1 1 d . . . . .
P1 P 0.4512(3) 1.0085(2) 0.84062(14) 0.0334(7) Uani 1 1 d . . . . .
P4 P 0.5459(3) 0.7787(2) 0.52598(15) 0.0389(7) Uani 1 1 d . . . . .
P3 P 0.7720(3) 0.4535(2) 0.67921(15) 0.0355(7) Uani 1 1 d . . . . .
N10 N 0.5281(7) 0.6533(6) 0.7728(4) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.3961(8) 0.5765(6) 0.6723(4) 0.034(2) Uani 1 1 d . . . . .
N9 N 0.4399(7) 0.8234(6) 0.7099(4) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.7533(8) 0.7730(6) 0.6632(4) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.4590(10) 0.7093(8) 0.9862(5) 0.039(3) Uani 1 1 d . . . . .
H2A H 0.4349 0.7838 0.9892 0.059 Uiso 1 1 calc R U . . .
H2B H 0.5174 0.6723 1.0176 0.059 Uiso 1 1 calc R U . . .
H2C H 0.3795 0.6900 0.9950 0.059 Uiso 1 1 calc R U . . .
N2 N 0.5131(7) 0.8787(6) 0.8593(4) 0.0243(18) Uani 1 1 d . . . . .
N1 N 0.5278(7) 0.6814(6) 0.9201(4) 0.0288(19) Uani 1 1 d . . . . .
N8 N 0.4971(8) 0.6866(6) 0.5724(4) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.1862(8) 0.7795(6) 0.8422(4) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.1704(8) 0.9724(6) 0.7795(4) 0.034(2) Uani 1 1 d . . . . .
N6 N 0.7850(8) 0.5706(6) 0.6508(4) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.2030(11) 1.0432(7) 0.7247(5) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.2551 1.0797 0.7380 0.066 Uiso 1 1 calc R U . . .
H11B H 0.1216 1.0934 0.7121 0.066 Uiso 1 1 calc R U . . .
H11C H 0.2534 1.0027 0.6883 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6479(9) 0.7127(7) 0.9067(5) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.7008 0.6843 0.8661 0.039 Uiso 1 1 calc R U . . .
H3B H 0.7018 0.6824 0.9415 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4244(10) 0.5379(7) 0.6069(5) 0.035(3) Uani 1 1 d . . . . .
H33A H 0.3585 0.5066 0.6022 0.042 Uiso 1 1 calc R U . . .
H33B H 0.5119 0.4837 0.6015 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1387(10) 0.5843(7) 0.8692(5) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.1682 0.5864 0.8218 0.040 Uiso 1 1 calc R U . . .
C29 C 0.8728(11) 0.3812(9) 0.5550(6) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.7820 0.3921 0.5500 0.081 Uiso 1 1 calc R U . . .
H29B H 0.9324 0.3258 0.5285 0.081 Uiso 1 1 calc R U . . .
H29C H 0.8926 0.4450 0.5413 0.081 Uiso 1 1 calc R U . . .
C4 C 0.6159(9) 0.8304(7) 0.9012(5) 0.035(3) Uani 1 1 d . . . . .
H4A H 0.5846 0.8575 0.9442 0.043 Uiso 1 1 calc R U . . .
H4B H 0.6959 0.8473 0.8828 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7905(9) 0.7633(7) 0.7292(5) 0.034(3) Uani 1 1 d . . . . .
H22A H 0.7160 0.8055 0.7579 0.051 Uiso 1 1 calc R U . . .
H22B H 0.8654 0.7872 0.7269 0.051 Uiso 1 1 calc R U . . .
H22C H 0.8145 0.6910 0.7458 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3992(10) 1.0734(7) 0.9195(5) 0.036(3) Uani 1 1 d . . . . .
H8 H 0.4784 1.0609 0.9404 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8394(11) 0.4180(8) 0.7583(5) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.8150 0.4849 0.7785 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5685(10) 0.5659(7) 0.9191(6) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.4903 0.5451 0.9273 0.069 Uiso 1 1 calc R U . . .
H1B H 0.6240 0.5330 0.9524 0.069 Uiso 1 1 calc R U . . .
H1C H 0.6178 0.5445 0.8771 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5942(10) 1.0533(7) 0.8020(6) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.6557 0.9943 0.7770 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4080(10) 0.4868(7) 0.7207(5) 0.041(3) Uani 1 1 d . . . . .
H31A H 0.4941 0.4338 0.7109 0.062 Uiso 1 1 calc R U . . .
H31B H 0.3389 0.4580 0.7191 0.062 Uiso 1 1 calc R U . . .
H31C H 0.3988 0.5098 0.7636 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0912(10) 0.9173(7) 0.7599(5) 0.038(3) Uani 1 1 d . . . . .
H13A H 0.1384 0.8813 0.7207 0.046 Uiso 1 1 calc R U . . .
H13B H 0.0067 0.9678 0.7497 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0756(11) 0.8338(8) 0.9931(6) 0.059(4) Uani 1 1 d . . . . .
H16A H 0.1595 0.8146 1.0094 0.088 Uiso 1 1 calc R U . . .
H16B H 0.0034 0.8620 1.0274 0.088 Uiso 1 1 calc R U . . .
H16C H 0.0729 0.8860 0.9573 0.088 Uiso 1 1 calc R U . . .
C30 C 0.8713(11) 0.2436(7) 0.6472(6) 0.054(3) Uani 1 1 d . . . . .
H30A H 0.8847 0.2253 0.6921 0.080 Uiso 1 1 calc R U . . .
H30B H 0.9350 0.1906 0.6203 0.080 Uiso 1 1 calc R U . . .
H30C H 0.7822 0.2483 0.6428 0.080 Uiso 1 1 calc R U . . .
C12 C 0.0896(10) 1.0416(7) 0.8331(5) 0.037(3) Uani 1 1 d . . . . .
H12A H 0.0743 0.9987 0.8720 0.056 Uiso 1 1 calc R U . . .
H12B H 0.0053 1.0852 0.8201 0.056 Uiso 1 1 calc R U . . .
H12C H 0.1373 1.0853 0.8418 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0614(10) 0.7366(8) 0.9697(6) 0.041(3) Uani 1 1 d . . . . .
H15 H -0.0253 0.7571 0.9540 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6389(11) 0.7219(8) 0.4471(5) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.5775 0.7010 0.4266 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8906(10) 0.3514(8) 0.6254(5) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.9821 0.3451 0.6301 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2611(9) 0.6507(7) 0.6845(6) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.2452 0.6753 0.7275 0.065 Uiso 1 1 calc R U . . .
H32B H 0.1980 0.6166 0.6814 0.065 Uiso 1 1 calc R U . . .
H32C H 0.2506 0.7094 0.6525 0.065 Uiso 1 1 calc R U . . .
C19 C -0.0093(9) 0.6024(8) 0.8774(6) 0.041(3) Uani 1 1 d . . . . .
H19A H -0.0435 0.5975 0.9231 0.062 Uiso 1 1 calc R U . . .
H19B H -0.0243 0.5500 0.8556 0.062 Uiso 1 1 calc R U . . .
H19C H -0.0545 0.6711 0.8586 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7644(12) 0.3527(8) 0.8054(6) 0.059(4) Uani 1 1 d . . . . .
H27A H 0.6696 0.3873 0.8072 0.088 Uiso 1 1 calc R U . . .
H27B H 0.7883 0.3465 0.8484 0.088 Uiso 1 1 calc R U . . .
H27C H 0.7890 0.2838 0.7899 0.088 Uiso 1 1 calc R U . . .
C24 C 0.9083(9) 0.5971(8) 0.6375(6) 0.042(3) Uani 1 1 d . . . . .
H24A H 0.9699 0.5566 0.6026 0.050 Uiso 1 1 calc R U . . .
H24B H 0.9518 0.5814 0.6763 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6833(13) 0.8010(10) 0.4002(6) 0.072(4) Uani 1 1 d . . . . .
H37A H 0.6071 0.8623 0.3935 0.108 Uiso 1 1 calc R U . . .
H37B H 0.7244 0.7705 0.3592 0.108 Uiso 1 1 calc R U . . .
H37C H 0.7468 0.8207 0.4181 0.108 Uiso 1 1 calc R U . . .
C23 C 0.8690(10) 0.7139(8) 0.6173(5) 0.037(3) Uani 1 1 d . . . . .
H23A H 0.9439 0.7379 0.6174 0.045 Uiso 1 1 calc R U . . .
H23B H 0.8461 0.7265 0.5734 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3998(11) 0.8841(8) 0.4974(6) 0.048(3) Uani 1 1 d . . . . .
H38 H 0.4323 0.9401 0.4749 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2177(10) 0.4726(7) 0.8955(6) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.3117 0.4629 0.8877 0.079 Uiso 1 1 calc R U . . .
H20B H 0.2014 0.4213 0.8734 0.079 Uiso 1 1 calc R U . . .
H20C H 0.1892 0.4642 0.9416 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6805(11) 1.0762(9) 0.8453(6) 0.054(3) Uani 1 1 d . . . . .
H6A H 0.6337 1.1433 0.8633 0.080 Uiso 1 1 calc R U . . .
H6B H 0.7634 1.0774 0.8196 0.080 Uiso 1 1 calc R U . . .
H6C H 0.6986 1.0222 0.8802 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3010(10) 1.0280(8) 0.9651(5) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.2267 1.0350 0.9433 0.066 Uiso 1 1 calc R U . . .
H10B H 0.2690 1.0657 1.0041 0.066 Uiso 1 1 calc R U . . .
H10C H 0.3457 0.9549 0.9764 0.066 Uiso 1 1 calc R U . . .
C14 C 0.0645(10) 0.8379(8) 0.8137(5) 0.040(3) Uani 1 1 d . . . . .
H14A H -0.0055 0.8741 0.8474 0.048 Uiso 1 1 calc R U . . .
H14B H 0.0339 0.7892 0.7958 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7536(10) 0.6235(8) 0.4612(6) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.8164 0.6416 0.4807 0.077 Uiso 1 1 calc R U . . .
H36B H 0.7976 0.5907 0.4211 0.077 Uiso 1 1 calc R U . . .
H36C H 0.7200 0.5754 0.4908 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0654(12) 0.6522(9) 1.0259(6) 0.060(4) Uani 1 1 d . . . . .
H17A H 0.0389 0.5979 1.0129 0.090 Uiso 1 1 calc R U . . .
H17B H 0.0052 0.6834 1.0635 0.090 Uiso 1 1 calc R U . . .
H17C H 0.1548 0.6223 1.0365 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5504(13) 1.1432(10) 0.7508(6) 0.067(4) Uani 1 1 d . . . . .
H7A H 0.4944 1.1281 0.7252 0.101 Uiso 1 1 calc R U . . .
H7B H 0.6279 1.1513 0.7229 0.101 Uiso 1 1 calc R U . . .
H7C H 0.5013 1.2072 0.7721 0.101 Uiso 1 1 calc R U . . .
C34 C 0.4215(11) 0.6261(8) 0.5539(5) 0.040(3) Uani 1 1 d . . . . .
H34A H 0.4621 0.5973 0.5118 0.048 Uiso 1 1 calc R U . . .
H34B H 0.3299 0.6709 0.5509 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7107(11) 0.8862(8) 0.6404(6) 0.054(3) Uani 1 1 d . . . . .
H21A H 0.6855 0.8944 0.5976 0.081 Uiso 1 1 calc R U . . .
H21B H 0.7835 0.9123 0.6387 0.081 Uiso 1 1 calc R U . . .
H21C H 0.6356 0.9251 0.6702 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3302(12) 1.1932(7) 0.9066(6) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.3938 1.2232 0.8815 0.078 Uiso 1 1 calc R U . . .
H9B H 0.2969 1.2255 0.9476 0.078 Uiso 1 1 calc R U . . .
H9C H 0.2572 1.2054 0.8827 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3241(12) 0.8573(9) 0.4508(6) 0.061(4) Uani 1 1 d . . . . .
H40A H 0.3843 0.8313 0.4120 0.091 Uiso 1 1 calc R U . . .
H40B H 0.2528 0.9194 0.4393 0.091 Uiso 1 1 calc R U . . .
H40C H 0.2875 0.8043 0.4717 0.091 Uiso 1 1 calc R U . . .
C26 C 0.9919(11) 0.3676(9) 0.7570(6) 0.062(4) Uani 1 1 d . . . . .
H26A H 1.0213 0.2984 0.7412 0.094 Uiso 1 1 calc R U . . .
H26B H 1.0132 0.3626 0.8004 0.094 Uiso 1 1 calc R U . . .
H26C H 1.0362 0.4102 0.7285 0.094 Uiso 1 1 calc R U . . .
C39 C 0.2999(13) 0.9306(9) 0.5566(7) 0.082(5) Uani 1 1 d . . . . .
H39A H 0.2592 0.8801 0.5776 0.123 Uiso 1 1 calc R U . . .
H39B H 0.2320 0.9932 0.5426 0.123 Uiso 1 1 calc R U . . .
H39C H 0.3457 0.9479 0.5868 0.123 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
U2 U1 3.3682(8) . ?
U2 P4 3.185(3) . ?
U2 P3 3.114(3) . ?
U2 N10 2.068(8) . ?
U2 N7 2.680(8) . ?
U2 N9 2.087(7) . ?
U2 N5 2.687(8) . ?
U2 N8 2.319(8) . ?
U2 N6 2.308(8) . ?
U1 P2 3.277(3) . ?
U1 P1 3.273(3) . ?
U1 N10 2.113(7) . ?
U1 N9 2.090(9) . ?
U1 N2 2.342(7) . ?
U1 N1 2.874(8) . ?
U1 N4 2.338(8) . ?
U1 N3 2.873(8) . ?
P2 N4 1.668(8) . ?
P2 C18 1.890(10) . ?
P2 C15 1.862(10) . ?
P1 N2 1.674(7) . ?
P1 C8 1.863(10) . ?
P1 C5 1.865(10) . ?
P4 N8 1.658(8) . ?
P4 C35 1.866(11) . ?
P4 C38 1.852(11) . ?
P3 N6 1.671(8) . ?
P3 C25 1.859(11) . ?
P3 C28 1.856(10) . ?
N7 C33 1.463(12) . ?
N7 C31 1.465(12) . ?
N7 C32 1.450(11) . ?
N5 C22 1.478(12) . ?
N5 C23 1.475(12) . ?
N5 C21 1.484(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N1 1.468(11) . ?
N2 C4 1.452(12) . ?
N1 C3 1.469(11) . ?
N1 C1 1.475(11) . ?
N8 C34 1.464(11) . ?
N4 C14 1.461(12) . ?
N3 C11 1.472(12) . ?
N3 C13 1.449(11) . ?
N3 C12 1.492(11) . ?
N6 C24 1.465(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(13) . ?
C18 H18 0.9800 . ?
C18 C19 1.507(12) . ?
C18 C20 1.543(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.500(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C10 1.532(13) . ?
C8 C9 1.546(12) . ?
C25 H25 0.9800 . ?
C25 C27 1.550(14) . ?
C25 C26 1.539(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.531(14) . ?
C5 C7 1.518(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.516(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.528(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C28 1.551(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C17 1.527(14) . ?
C35 H35 0.9800 . ?
C35 C37 1.506(14) . ?
C35 C36 1.510(14) . ?
C28 H28 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.517(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C38 H38 0.9800 . ?
C38 C40 1.522(14) . ?
C38 C39 1.522(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
P4 U2 U1 127.53(6) . . ?
P3 U2 U1 120.16(6) . . ?
P3 U2 P4 112.30(8) . . ?
N10 U2 U1 36.8(2) . . ?
N10 U2 P4 163.4(2) . . ?
N10 U2 P3 83.7(2) . . ?
N10 U2 N7 83.1(3) . . ?
N10 U2 N9 73.1(3) . . ?
N10 U2 N5 100.8(3) . . ?
N10 U2 N8 146.5(3) . . ?
N10 U2 N6 100.8(3) . . ?
N7 U2 U1 93.06(17) . . ?
N7 U2 P4 94.52(19) . . ?
N7 U2 P3 82.24(18) . . ?
N7 U2 N5 174.1(2) . . ?
N9 U2 U1 36.3(2) . . ?
N9 U2 P4 91.6(2) . . ?
N9 U2 P3 155.4(2) . . ?
N9 U2 N7 102.6(3) . . ?
N9 U2 N5 82.9(3) . . ?
N9 U2 N8 103.1(3) . . ?
N9 U2 N6 145.4(3) . . ?
N5 U2 U1 92.68(17) . . ?
N5 U2 P4 82.95(19) . . ?
N5 U2 P3 93.79(17) . . ?
N8 U2 U1 130.73(19) . . ?
N8 U2 P4 30.15(19) . . ?
N8 U2 P3 100.8(2) . . ?
N8 U2 N7 65.0(3) . . ?
N8 U2 N5 111.9(3) . . ?
N6 U2 U1 129.5(2) . . ?
N6 U2 P4 95.4(2) . . ?
N6 U2 P3 31.7(2) . . ?
N6 U2 N7 110.5(3) . . ?
N6 U2 N5 64.6(2) . . ?
N6 U2 N8 99.7(3) . . ?
P2 U1 U2 115.65(5) . . ?
P1 U1 U2 116.89(5) . . ?
P1 U1 P2 127.45(7) . . ?
N10 U1 U2 35.9(2) . . ?
N10 U1 P2 92.8(2) . . ?
N10 U1 P1 131.9(2) . . ?
N10 U1 N2 111.4(3) . . ?
N10 U1 N1 76.2(3) . . ?
N10 U1 N4 107.4(3) . . ?
N10 U1 N3 139.5(3) . . ?
N9 U1 U2 36.2(2) . . ?
N9 U1 P2 131.6(2) . . ?
N9 U1 P1 92.8(2) . . ?
N9 U1 N10 72.1(3) . . ?
N9 U1 N2 107.1(3) . . ?
N9 U1 N1 140.3(2) . . ?
N9 U1 N4 111.6(3) . . ?
N9 U1 N3 76.1(3) . . ?
N2 U1 U2 114.60(18) . . ?
N2 U1 P2 121.1(2) . . ?
N2 U1 P1 29.10(18) . . ?
N2 U1 N1 63.5(2) . . ?
N2 U1 N3 101.4(2) . . ?
N1 U1 U2 109.21(15) . . ?
N1 U1 P2 72.50(16) . . ?
N1 U1 P1 90.83(16) . . ?
N4 U1 U2 113.86(19) . . ?
N4 U1 P2 28.8(2) . . ?
N4 U1 P1 120.46(18) . . ?
N4 U1 N2 131.5(3) . . ?
N4 U1 N1 100.2(3) . . ?
N4 U1 N3 62.5(2) . . ?
N3 U1 U2 108.72(17) . . ?
N3 U1 P2 89.87(16) . . ?
N3 U1 P1 73.31(16) . . ?
N3 U1 N1 142.0(2) . . ?
N4 P2 U1 42.5(3) . . ?
N4 P2 C18 105.9(4) . . ?
N4 P2 C15 107.1(5) . . ?
C18 P2 U1 123.2(3) . . ?
C15 P2 U1 128.4(3) . . ?
C15 P2 C18 102.8(5) . . ?
N2 P1 U1 42.9(3) . . ?
N2 P1 C8 106.7(4) . . ?
N2 P1 C5 107.6(4) . . ?
C8 P1 U1 126.1(3) . . ?
C8 P1 C5 102.0(5) . . ?
C5 P1 U1 126.8(3) . . ?
N8 P4 U2 44.6(3) . . ?
N8 P4 C35 107.9(4) . . ?
N8 P4 C38 110.3(5) . . ?
C35 P4 U2 130.1(4) . . ?
C38 P4 U2 125.9(4) . . ?
C38 P4 C35 101.0(5) . . ?
N6 P3 U2 46.5(3) . . ?
N6 P3 C25 107.5(4) . . ?
N6 P3 C28 108.9(5) . . ?
C25 P3 U2 112.4(3) . . ?
C28 P3 U2 141.1(4) . . ?
C28 P3 C25 103.4(5) . . ?
U2 N10 U1 107.3(3) . . ?
C33 N7 U2 105.7(5) . . ?
C33 N7 C31 108.5(7) . . ?
C31 N7 U2 115.6(6) . . ?
C32 N7 U2 107.7(5) . . ?
C32 N7 C33 111.1(9) . . ?
C32 N7 C31 108.2(8) . . ?
U2 N9 U1 107.5(4) . . ?
C22 N5 U2 107.0(6) . . ?
C22 N5 C21 108.0(8) . . ?
C23 N5 U2 107.0(5) . . ?
C23 N5 C22 110.4(8) . . ?
C23 N5 C21 109.1(8) . . ?
C21 N5 U2 115.3(6) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
P1 N2 U1 108.0(4) . . ?
C4 N2 U1 127.9(5) . . ?
C4 N2 P1 124.0(6) . . ?
C2 N1 U1 117.7(6) . . ?
C2 N1 C3 109.1(8) . . ?
C2 N1 C1 107.2(8) . . ?
C3 N1 U1 98.7(5) . . ?
C3 N1 C1 109.1(7) . . ?
C1 N1 U1 114.3(6) . . ?
P4 N8 U2 105.2(4) . . ?
C34 N8 U2 128.2(6) . . ?
C34 N8 P4 126.6(7) . . ?
P2 N4 U1 108.6(4) . . ?
C14 N4 U1 127.3(6) . . ?
C14 N4 P2 124.0(7) . . ?
C11 N3 U1 113.7(6) . . ?
C11 N3 C12 106.0(7) . . ?
C13 N3 U1 99.9(5) . . ?
C13 N3 C11 109.9(8) . . ?
C13 N3 C12 109.6(7) . . ?
C12 N3 U1 117.5(6) . . ?
P3 N6 U2 101.8(4) . . ?
C24 N6 U2 129.0(6) . . ?
C24 N6 P3 126.2(7) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 113.0(8) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N7 C33 H33A 109.3 . . ?
N7 C33 H33B 109.3 . . ?
N7 C33 C34 111.4(8) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
P2 C18 H18 105.5 . . ?
C19 C18 P2 118.6(7) . . ?
C19 C18 H18 105.5 . . ?
C19 C18 C20 111.8(8) . . ?
C20 C18 P2 108.8(7) . . ?
C20 C18 H18 105.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
N2 C4 C3 109.5(7) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C8 H8 109.3 . . ?
C10 C8 P1 110.0(7) . . ?
C10 C8 H8 109.3 . . ?
C10 C8 C9 109.1(8) . . ?
C9 C8 P1 109.8(8) . . ?
C9 C8 H8 109.3 . . ?
P3 C25 H25 105.2 . . ?
C27 C25 P3 110.7(8) . . ?
C27 C25 H25 105.2 . . ?
C26 C25 P3 118.6(8) . . ?
C26 C25 H25 105.2 . . ?
C26 C25 C27 110.8(9) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C5 H5 104.7 . . ?
C6 C5 P1 119.7(8) . . ?
C6 C5 H5 104.7 . . ?
C7 C5 P1 110.7(8) . . ?
C7 C5 H5 104.7 . . ?
C7 C5 C6 111.0(9) . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
N3 C13 C14 111.2(9) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C15 H15 108.6 . . ?
C16 C15 P2 110.5(7) . . ?
C16 C15 H15 108.6 . . ?
C17 C15 P2 110.0(7) . . ?
C17 C15 C16 110.5(10) . . ?
C17 C15 H15 108.6 . . ?
P4 C35 H35 107.6 . . ?
C37 C35 P4 112.1(8) . . ?
C37 C35 H35 107.6 . . ?
C37 C35 C36 112.8(10) . . ?
C36 C35 P4 109.0(8) . . ?
C36 C35 H35 107.6 . . ?
P3 C28 H28 108.4 . . ?
C29 C28 P3 111.2(7) . . ?
C29 C28 C30 110.7(9) . . ?
C29 C28 H28 108.4 . . ?
C30 C28 P3 109.8(7) . . ?
C30 C28 H28 108.4 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C24 H24A 110.3 . . ?
N6 C24 H24B 110.3 . . ?
N6 C24 C23 107.1(8) . . ?
H24A C24 H24B 108.6 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C23 C24 109.9(8) . . ?
N5 C23 H23A 109.7 . . ?
N5 C23 H23B 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
P4 C38 H38 106.9 . . ?
C40 C38 P4 118.5(8) . . ?
C40 C38 H38 106.9 . . ?
C39 C38 P4 109.1(8) . . ?
C39 C38 H38 106.9 . . ?
C39 C38 C40 108.0(10) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C14 C13 110.4(8) . . ?
N4 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C34 C33 107.0(8) . . ?
N8 C34 H34A 110.3 . . ?
N8 C34 H34B 110.3 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
U2 P4 N8 C34 177.5(10) . . . . ?
U2 P4 C35 C37 -137.0(8) . . . . ?
U2 P4 C35 C36 -11.4(9) . . . . ?
U2 P4 C38 C40 -114.1(9) . . . . ?
U2 P4 C38 C39 10.0(10) . . . . ?
U2 P3 N6 C24 161.8(11) . . . . ?
U2 P3 C25 C27 98.2(7) . . . . ?
U2 P3 C25 C26 -132.1(7) . . . . ?
U2 P3 C28 C29 -9.4(11) . . . . ?
U2 P3 C28 C30 -132.3(6) . . . . ?
U2 N7 C33 C34 -52.2(9) . . . . ?
U2 N5 C23 C24 -51.1(9) . . . . ?
U2 N8 C34 C33 -13.8(11) . . . . ?
U2 N6 C24 C23 -19.0(13) . . . . ?
U1 P2 N4 C14 176.8(10) . . . . ?
U1 P2 C18 C19 -127.3(7) . . . . ?
U1 P2 C18 C20 103.4(7) . . . . ?
U1 P2 C15 C16 -14.9(11) . . . . ?
U1 P2 C15 C17 -137.3(7) . . . . ?
U1 P1 N2 C4 -177.2(10) . . . . ?
U1 P1 C8 C10 -12.2(9) . . . . ?
U1 P1 C8 C9 -132.2(6) . . . . ?
U1 P1 C5 C6 -125.6(7) . . . . ?
U1 P1 C5 C7 103.4(7) . . . . ?
U1 N2 C4 C3 3.9(12) . . . . ?
U1 N1 C3 C4 55.7(8) . . . . ?
U1 N4 C14 C13 -1.7(11) . . . . ?
U1 N3 C13 C14 56.0(8) . . . . ?
P2 N4 C14 C13 -177.9(7) . . . . ?
P1 N2 C4 C3 -179.5(7) . . . . ?
P4 N8 C34 C33 169.2(7) . . . . ?
P3 N6 C24 C23 -175.9(7) . . . . ?
N7 C33 C34 N8 45.5(11) . . . . ?
C2 N1 C3 C4 -67.8(11) . . . . ?
N2 P1 C8 C10 -55.4(8) . . . . ?
N2 P1 C8 C9 -175.5(7) . . . . ?
N2 P1 C5 C6 -81.9(8) . . . . ?
N2 P1 C5 C7 147.1(7) . . . . ?
N1 C3 C4 N2 -46.7(12) . . . . ?
N8 P4 C35 C37 177.9(8) . . . . ?
N8 P4 C35 C36 -56.5(8) . . . . ?
N8 P4 C38 C40 -66.1(11) . . . . ?
N8 P4 C38 C39 58.0(9) . . . . ?
N4 P2 C18 C19 -84.1(9) . . . . ?
N4 P2 C18 C20 146.6(7) . . . . ?
N4 P2 C15 C16 -57.2(9) . . . . ?
N4 P2 C15 C17 -179.5(8) . . . . ?
N3 C13 C14 N4 -43.6(11) . . . . ?
N6 P3 C25 C27 147.7(7) . . . . ?
N6 P3 C25 C26 -82.7(8) . . . . ?
N6 P3 C28 C29 -52.2(9) . . . . ?
N6 P3 C28 C30 -175.0(7) . . . . ?
N6 C24 C23 N5 46.9(11) . . . . ?
C11 N3 C13 C14 175.9(8) . . . . ?
C18 P2 N4 U1 -122.1(4) . . . . ?
C18 P2 N4 C14 54.8(8) . . . . ?
C18 P2 C15 C16 -168.5(8) . . . . ?
C18 P2 C15 C17 69.1(9) . . . . ?
C22 N5 C23 C24 65.0(10) . . . . ?
C8 P1 N2 U1 125.6(4) . . . . ?
C8 P1 N2 C4 -51.6(9) . . . . ?
C8 P1 C5 C6 30.2(9) . . . . ?
C8 P1 C5 C7 -100.8(8) . . . . ?
C25 P3 N6 U2 -104.5(5) . . . . ?
C25 P3 N6 C24 57.3(10) . . . . ?
C25 P3 C28 C29 -166.2(7) . . . . ?
C25 P3 C28 C30 70.9(8) . . . . ?
C1 N1 C3 C4 175.3(9) . . . . ?
C5 P1 N2 U1 -125.6(4) . . . . ?
C5 P1 N2 C4 57.2(9) . . . . ?
C5 P1 C8 C10 -168.2(7) . . . . ?
C5 P1 C8 C9 71.7(8) . . . . ?
C31 N7 C33 C34 -176.8(8) . . . . ?
C12 N3 C13 C14 -68.0(10) . . . . ?
C15 P2 N4 U1 128.7(4) . . . . ?
C15 P2 N4 C14 -54.4(9) . . . . ?
C15 P2 C18 C19 28.1(9) . . . . ?
C15 P2 C18 C20 -101.2(8) . . . . ?
C35 P4 N8 U2 129.5(5) . . . . ?
C35 P4 N8 C34 -52.9(9) . . . . ?
C35 P4 C38 C40 47.9(11) . . . . ?
C35 P4 C38 C39 172.0(8) . . . . ?
C28 P3 N6 U2 144.1(4) . . . . ?
C28 P3 N6 C24 -54.1(10) . . . . ?
C28 P3 C25 C27 -97.3(8) . . . . ?
C28 P3 C25 C26 32.4(9) . . . . ?
C32 N7 C33 C34 64.3(10) . . . . ?
C38 P4 N8 U2 -121.0(4) . . . . ?
C38 P4 N8 C34 56.5(9) . . . . ?
C38 P4 C35 C37 62.2(10) . . . . ?
C38 P4 C35 C36 -172.2(7) . . . . ?
C21 N5 C23 C24 -176.4(9) . . . . ?

_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_lk-2_a
_database_code_depnum_ccdc_archive 'CCDC 2310070'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        3
_chemical_formula_moiety         'C40 H96 N20 P4 U2'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_chemical_absolute_configuration ?
_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'
P P 0.1023 0.0942 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5753(13)
_cell_length_b                   27.797(3)
_cell_length_c                   10.3786(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3051.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    5.451
_exptl_absorpt_correction_T_max  0.7174
_exptl_absorpt_correction_T_min  0.5622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1436 before and 0.1080 after correction.
The Ratio of minimum to maximum transmission is 0.7837.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28362
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5746
_reflns_number_total             6999
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.072(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.015
_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)+(0.0202P)²+2.5727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92836
 0.07164
2.a Ternary CH refined with riding coordinates:
 C15(H15), C8(H8), C18(H18), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C3(H3A,H3B), C4(H4A,H4B), C14(H14A,H14B)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C),
 C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C),
  C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.41793(4) 0.61069(2) 0.35748(4) 0.02108(11) Uani 1 1 d . . . . .
P2 P 0.2045(3) 0.59107(11) 0.5347(3) 0.0253(7) Uani 1 1 d . . . . .
P1 P 0.6238(3) 0.64499(11) 0.1845(3) 0.0268(7) Uani 1 1 d . . . . .
N11 N 0.5000 0.5000 0.2226(12) 0.021(3) Uani 1 2 d S T P . .
N3 N 0.2673(9) 0.6137(4) 0.1282(9) 0.032(2) Uani 1 1 d . . . . .
N9 N 0.5000 0.5000 0.4990(12) 0.022(3) Uani 1 2 d S T P . .
N10 N 0.4496(9) 0.5379(4) 0.2225(10) 0.032(3) Uani 1 1 d . . . . .
N1 N 0.5300(10) 0.6464(4) 0.5826(10) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.1554(12) 0.5309(4) 0.5973(11) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.0630 0.5324 0.6176 0.037 Uiso 1 1 calc R U . . .
N6 N 0.3397(10) 0.7312(4) 0.3033(10) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.6227(9) 0.6325(3) 0.3413(9) 0.025(2) Uani 1 1 d . . . . .
N8 N 0.4928(11) 0.5418(4) 0.4999(10) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.2122(9) 0.5885(3) 0.3750(9) 0.027(2) Uani 1 1 d . . . . .
N5 N 0.3618(10) 0.6916(3) 0.3414(10) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.1717(13) 0.5766(4) 0.1530(13) 0.038(3) Uani 1 1 d . . . . .
H13A H 0.2121 0.5445 0.1469 0.045 Uiso 1 1 calc R U . . .
H13B H 0.1059 0.5785 0.0854 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0483(16) 0.6314(5) 0.7256(12) 0.056(5) Uani 1 1 d . . . . .
H19A H 0.0426 0.5987 0.7603 0.085 Uiso 1 1 calc R U . . .
H19B H -0.0297 0.6489 0.7452 0.085 Uiso 1 1 calc R U . . .
H19C H 0.1203 0.6480 0.7650 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3334(13) 0.6036(5) 0.0082(11) 0.039(3) Uani 1 1 d . . . . .
H12A H 0.4006 0.6274 -0.0045 0.058 Uiso 1 1 calc R U . . .
H12B H 0.2736 0.6053 -0.0638 0.058 Uiso 1 1 calc R U . . .
H12C H 0.3706 0.5713 0.0121 0.058 Uiso 1 1 calc R U . . .
N7 N 0.3211(13) 0.7690(4) 0.2623(15) 0.063(4) Uani 1 1 d . . . . .
C8 C 0.7684(12) 0.6160(5) 0.1165(11) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.8445 0.6318 0.1550 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0668(13) 0.6292(4) 0.5793(12) 0.031(3) Uani 1 1 d . . . . .
H18 H -0.0105 0.6141 0.5412 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6650(12) 0.6338(4) 0.5684(12) 0.031(3) Uani 1 1 d . . . . .
H3A H 0.6759 0.5988 0.5813 0.037 Uiso 1 1 calc R U . . .
H3B H 0.7148 0.6507 0.6354 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7715(13) 0.5637(4) 0.1497(14) 0.044(3) Uani 1 1 d . . . . .
H9A H 0.7654 0.5599 0.2434 0.066 Uiso 1 1 calc R U . . .
H9B H 0.8511 0.5496 0.1193 0.066 Uiso 1 1 calc R U . . .
H9C H 0.7002 0.5474 0.1083 0.066 Uiso 1 1 calc R U . . .
C1 C 0.4828(14) 0.6292(5) 0.7059(11) 0.045(4) Uani 1 1 d . . . . .
H1A H 0.3985 0.6426 0.7218 0.068 Uiso 1 1 calc R U . . .
H1B H 0.5404 0.6393 0.7748 0.068 Uiso 1 1 calc R U . . .
H1C H 0.4776 0.5940 0.7043 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7133(13) 0.6475(5) 0.4383(12) 0.039(3) Uani 1 1 d . . . . .
H4A H 0.7257 0.6827 0.4338 0.047 Uiso 1 1 calc R U . . .
H4B H 0.7958 0.6317 0.4224 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0810(15) 0.6783(4) 0.5215(13) 0.048(4) Uani 1 1 d . . . . .
H20A H 0.1574 0.6937 0.5557 0.073 Uiso 1 1 calc R U . . .
H20B H 0.0069 0.6979 0.5434 0.073 Uiso 1 1 calc R U . . .
H20C H 0.0878 0.6756 0.4276 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1097(13) 0.5813(5) 0.2832(11) 0.041(4) Uani 1 1 d . . . . .
H14A H 0.0512 0.6091 0.2843 0.049 Uiso 1 1 calc R U . . .
H14B H 0.0614 0.5519 0.3044 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5823(16) 0.7299(4) 0.0493(13) 0.052(4) Uani 1 1 d . . . . .
H7A H 0.6273 0.7197 -0.0287 0.077 Uiso 1 1 calc R U . . .
H7B H 0.5792 0.7651 0.0527 0.077 Uiso 1 1 calc R U . . .
H7C H 0.4960 0.7170 0.0478 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6514(13) 0.7109(4) 0.1676(12) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.6101 0.7263 0.2438 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2264(16) 0.5193(4) 0.7227(12) 0.047(4) Uani 1 1 d . . . . .
H16A H 0.3121 0.5083 0.7022 0.071 Uiso 1 1 calc R U . . .
H16B H 0.1813 0.4940 0.7696 0.071 Uiso 1 1 calc R U . . .
H16C H 0.2310 0.5483 0.7763 0.071 Uiso 1 1 calc R U . . .
C10 C 0.7743(15) 0.6219(6) -0.0302(12) 0.057(5) Uani 1 1 d . . . . .
H10A H 0.7006 0.6064 -0.0694 0.086 Uiso 1 1 calc R U . . .
H10B H 0.8517 0.6069 -0.0629 0.086 Uiso 1 1 calc R U . . .
H10C H 0.7744 0.6562 -0.0520 0.086 Uiso 1 1 calc R U . . .
C2 C 0.5159(14) 0.7001(4) 0.5878(13) 0.045(4) Uani 1 1 d . . . . .
H2A H 0.5471 0.7142 0.5073 0.068 Uiso 1 1 calc R U . . .
H2B H 0.5649 0.7128 0.6604 0.068 Uiso 1 1 calc R U . . .
H2C H 0.4265 0.7084 0.5992 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1756(12) 0.4906(4) 0.4999(13) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.1214 0.4960 0.4247 0.058 Uiso 1 1 calc R U . . .
H17B H 0.1541 0.4597 0.5395 0.058 Uiso 1 1 calc R U . . .
H17C H 0.2644 0.4902 0.4727 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2022(13) 0.6608(4) 0.1130(13) 0.043(4) Uani 1 1 d . . . . .
H11A H 0.1574 0.6688 0.1928 0.064 Uiso 1 1 calc R U . . .
H11B H 0.1415 0.6588 0.0418 0.064 Uiso 1 1 calc R U . . .
H11C H 0.2648 0.6858 0.0942 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7883(13) 0.7281(5) 0.1677(15) 0.054(4) Uani 1 1 d . . . . .
H6A H 0.8304 0.7171 0.2465 0.081 Uiso 1 1 calc R U . . .
H6B H 0.7902 0.7634 0.1644 0.081 Uiso 1 1 calc R U . . .
H6C H 0.8323 0.7151 0.0924 0.081 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
U1 P2 2.962(3) . ?
U1 P1 2.978(3) . ?
U1 N3 2.864(9) . ?
U1 N10 2.484(10) . ?
U1 N1 2.802(10) . ?
U1 N2 2.255(9) . ?
U1 N8 2.546(11) . ?
U1 N4 2.269(9) . ?
U1 N5 2.331(8) . ?
P2 C15 1.869(11) . ?
P2 N4 1.661(10) . ?
P2 C18 1.859(13) . ?
P1 N2 1.664(9) . ?
P1 C8 1.868(13) . ?
P1 C5 1.864(12) . ?
N11 N10 1.180(10) 2_665 ?
N11 N10 1.180(10) . ?
N3 C13 1.466(15) . ?
N3 C12 1.456(14) . ?
N3 C11 1.487(15) . ?
N9 N8 1.164(11) . ?
N9 N8 1.164(11) 2_665 ?
N1 C3 1.477(15) . ?
N1 C1 1.456(15) . ?
N1 C2 1.500(15) . ?
C15 H15 1.0000 . ?
C15 C16 1.537(17) . ?
C15 C17 1.523(16) . ?
N6 N5 1.192(12) . ?
N6 N7 1.151(14) . ?
N2 C4 1.451(14) . ?
N4 C14 1.457(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.508(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.533(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.494(16) . ?
C8 C10 1.532(17) . ?
C18 H18 1.0000 . ?
C18 C20 1.500(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.493(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C5 1.523(18) . ?
C5 H5 1.0000 . ?
C5 C6 1.525(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
P2 U1 P1 171.93(9) . . ?
N3 U1 P2 95.6(2) . . ?
N3 U1 P1 84.1(2) . . ?
N10 U1 P2 107.6(2) . . ?
N10 U1 P1 79.8(2) . . ?
N10 U1 N3 68.3(3) . . ?
N10 U1 N1 134.6(3) . . ?
N10 U1 N8 70.9(3) . . ?
N1 U1 P2 82.5(2) . . ?
N1 U1 P1 94.6(2) . . ?
N1 U1 N3 156.6(3) . . ?
N2 U1 P2 145.8(2) . . ?
N2 U1 P1 33.6(2) . . ?
N2 U1 N3 117.7(3) . . ?
N2 U1 N10 92.7(3) . . ?
N2 U1 N1 63.9(3) . . ?
N2 U1 N8 86.9(3) . . ?
N2 U1 N4 179.6(4) . . ?
N2 U1 N5 88.9(3) . . ?
N8 U1 P2 74.8(3) . . ?
N8 U1 P1 111.3(3) . . ?
N8 U1 N3 132.6(3) . . ?
N8 U1 N1 69.6(3) . . ?
N4 U1 P2 33.8(2) . . ?
N4 U1 P1 146.8(3) . . ?
N4 U1 N3 62.7(3) . . ?
N4 U1 N10 87.3(3) . . ?
N4 U1 N1 115.8(3) . . ?
N4 U1 N8 92.7(3) . . ?
N4 U1 N5 91.4(3) . . ?
N5 U1 P2 91.6(3) . . ?
N5 U1 P1 80.5(3) . . ?
N5 U1 N3 76.8(3) . . ?
N5 U1 N10 141.2(4) . . ?
N5 U1 N1 79.9(3) . . ?
N5 U1 N8 147.8(4) . . ?
C15 P2 U1 126.3(4) . . ?
N4 P2 U1 49.6(3) . . ?
N4 P2 C15 108.7(5) . . ?
N4 P2 C18 108.2(5) . . ?
C18 P2 U1 130.3(4) . . ?
C18 P2 C15 101.9(6) . . ?
N2 P1 U1 48.6(3) . . ?
N2 P1 C8 106.6(5) . . ?
N2 P1 C5 107.4(5) . . ?
C8 P1 U1 133.5(4) . . ?
C5 P1 U1 119.1(5) . . ?
C5 P1 C8 105.1(6) . . ?
N10 N11 N10 179.9(17) 2_665 . ?
C13 N3 U1 102.6(7) . . ?
C13 N3 C11 108.6(10) . . ?
C12 N3 U1 116.0(7) . . ?
C12 N3 C13 110.2(10) . . ?
C12 N3 C11 107.5(10) . . ?
C11 N3 U1 111.8(7) . . ?
N8 N9 N8 179.1(17) . 2_665 ?
N11 N10 U1 142.0(9) . . ?
C3 N1 U1 104.0(7) . . ?
C3 N1 C2 109.6(10) . . ?
C1 N1 U1 118.1(7) . . ?
C1 N1 C3 109.9(11) . . ?
C1 N1 C2 105.2(10) . . ?
C2 N1 U1 109.9(7) . . ?
P2 C15 H15 107.9 . . ?
C16 C15 P2 110.2(8) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 P2 112.8(8) . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 109.9(10) . . ?
N7 N6 N5 177.4(15) . . ?
P1 N2 U1 97.8(4) . . ?
C4 N2 U1 131.3(7) . . ?
C4 N2 P1 127.9(8) . . ?
N9 N8 U1 140.0(10) . . ?
P2 N4 U1 96.6(4) . . ?
C14 N4 U1 134.3(7) . . ?
C14 N4 P2 128.5(8) . . ?
N6 N5 U1 164.5(9) . . ?
N3 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
N3 C13 C14 113.3(10) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C8 H8 108.5 . . ?
C9 C8 P1 110.5(9) . . ?
C9 C8 H8 108.5 . . ?
C9 C8 C10 109.4(11) . . ?
C10 C8 P1 111.3(10) . . ?
C10 C8 H8 108.5 . . ?
P2 C18 H18 107.7 . . ?
C19 C18 P2 111.7(10) . . ?
C19 C18 H18 107.7 . . ?
C20 C18 P2 110.0(10) . . ?
C20 C18 C19 111.8(11) . . ?
C20 C18 H18 107.7 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.1(11) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C4 C3 109.2(10) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C14 C13 105.9(10) . . ?
N4 C14 H14A 110.6 . . ?
N4 C14 H14B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
P1 C5 H5 106.2 . . ?
C7 C5 P1 110.0(9) . . ?
C7 C5 H5 106.2 . . ?
C7 C5 C6 110.3(11) . . ?
C6 C5 P1 117.2(10) . . ?
C6 C5 H5 106.2 . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
U1 P2 C15 C16 89.0(9) . . . . ?
U1 P2 C15 C17 -34.2(11) . . . . ?
U1 P2 N4 C14 -171.7(12) . . . . ?
U1 P2 C18 C19 -131.1(9) . . . . ?
U1 P2 C18 C20 -6.3(12) . . . . ?
U1 P1 N2 C4 -161.8(12) . . . . ?
U1 P1 C8 C9 5.9(13) . . . . ?
U1 P1 C8 C10 127.7(9) . . . . ?
U1 P1 C5 C7 -95.6(9) . . . . ?
U1 P1 C5 C6 137.3(10) . . . . ?
U1 N3 C13 C14 49.2(11) . . . . ?
U1 N1 C3 C4 47.9(11) . . . . ?
U1 N2 C4 C3 16.4(16) . . . . ?
U1 N4 C14 C13 17.5(16) . . . . ?
P2 N4 C14 C13 -174.0(8) . . . . ?
P1 N2 C4 C3 172.0(9) . . . . ?
N3 C13 C14 N4 -47.0(14) . . . . ?
N1 C3 C4 N2 -45.3(14) . . . . ?
C15 P2 N4 U1 -122.2(5) . . . . ?
C15 P2 N4 C14 66.0(11) . . . . ?
C15 P2 C18 C19 62.5(11) . . . . ?
C15 P2 C18 C20 -172.7(10) . . . . ?
N2 P1 C8 C9 53.9(11) . . . . ?
N2 P1 C8 C10 175.7(10) . . . . ?
N2 P1 C5 C7 -147.4(9) . . . . ?
N2 P1 C5 C6 85.6(12) . . . . ?
N4 P2 C15 C16 142.1(9) . . . . ?
N4 P2 C15 C17 18.8(11) . . . . ?
N4 P2 C18 C19 177.0(10) . . . . ?
N4 P2 C18 C20 -58.2(11) . . . . ?
C12 N3 C13 C14 173.3(10) . . . . ?
C8 P1 N2 U1 -134.1(5) . . . . ?
C8 P1 N2 C4 64.2(12) . . . . ?
C8 P1 C5 C7 99.5(10) . . . . ?
C8 P1 C5 C6 -27.6(12) . . . . ?
C18 P2 C15 C16 -103.8(10) . . . . ?
C18 P2 C15 C17 132.9(10) . . . . ?
C18 P2 N4 U1 127.9(5) . . . . ?
C18 P2 N4 C14 -43.8(12) . . . . ?
C1 N1 C3 C4 175.3(10) . . . . ?
C5 P1 N2 U1 113.8(5) . . . . ?
C5 P1 N2 C4 -48.0(12) . . . . ?
C5 P1 C8 C9 167.7(10) . . . . ?
C5 P1 C8 C10 -70.6(11) . . . . ?
C2 N1 C3 C4 -69.6(13) . . . . ?
C11 N3 C13 C14 -69.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92836
2 0.07164

####################################################################### 
# 
# 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_lk2023122517_0m
_database_code_depnum_ccdc_archive 'CCDC 2329971'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H96 N20 P4 U2'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.240(4)
_cell_length_b                   10.392(2)
_cell_length_c                   25.465(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.915(6)
_cell_angle_gamma                90
_cell_volume                     6239(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4477
_cell_measurement_temperature    313.00
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    5.331
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_correction_T_min  0.1690
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.6458.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.648
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      313.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3826
_reflns_number_total             7215
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7215
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.024
_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)+(0.0404P)²+7.8642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C5 \\sim C6A-C5A \\sim C7-C5 \\sim C7A-C5A
 with sigma of 0.02
 C17A-C15A \\sim C17-C15 \\sim C16-C15 \\sim C16A-C15A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C5 \\sim C6 \\sim C7 \\sim C5A \\sim C6A \\sim C7A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(H7AC)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C18(H18), C5(H5), C15(H15), C5A(H5A), C15A(H15A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C16A(H16D,H16E,H16F),
 C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.61017(2) 0.51492(3) 0.36126(2) 0.05843(13) Uani 1 1 d . . . . .
P1 P 0.67043(12) 0.3403(3) 0.30852(11) 0.0820(8) Uani 1 1 d . . . . .
C1 C 0.7217(4) 0.7499(10) 0.3862(5) 0.116(4) Uani 1 1 d . . . . .
H1A H 0.720473 0.758415 0.423326 0.174 Uiso 1 1 calc R U . . .
H1B H 0.740337 0.823398 0.377929 0.174 Uiso 1 1 calc R U . . .
H1C H 0.742126 0.673258 0.384295 0.174 Uiso 1 1 calc R U . . .
N1 N 0.6641(3) 0.7417(8) 0.3455(4) 0.081(2) Uani 1 1 d . . . . .
N2 N 0.6634(3) 0.4991(7) 0.3068(3) 0.078(2) Uani 1 1 d . . . . .
C2 C 0.6344(5) 0.8656(10) 0.3463(5) 0.124(4) Uani 1 1 d . . . . .
H2A H 0.595674 0.859891 0.321088 0.186 Uiso 1 1 calc R U . . .
H2B H 0.653006 0.934515 0.334686 0.186 Uiso 1 1 calc R U . . .
H2C H 0.635243 0.882066 0.383730 0.186 Uiso 1 1 calc R U . . .
P2 P 0.55475(11) 0.6911(3) 0.42001(13) 0.0788(8) Uani 1 1 d . . . . .
C3 C 0.6668(5) 0.7274(10) 0.2903(5) 0.113(4) Uani 1 1 d . . . . .
H3A H 0.690656 0.794567 0.284218 0.136 Uiso 1 1 calc R U . . .
H3B H 0.629045 0.737562 0.262354 0.136 Uiso 1 1 calc R U . . .
N3 N 0.5442(3) 0.6535(8) 0.2856(4) 0.091(3) Uani 1 1 d . . . . .
N4 N 0.500000 0.6510(9) 0.250000 0.064(3) Uani 1 2 d S T P . .
C4 C 0.6907(5) 0.5947(11) 0.2826(5) 0.110(4) Uani 1 1 d . . . . .
H4A H 0.682228 0.577234 0.243047 0.132 Uiso 1 1 calc R U . . .
H4B H 0.731465 0.592673 0.301808 0.132 Uiso 1 1 calc R U . . .
N5 N 0.5334(3) 0.3767(8) 0.2954(3) 0.086(3) Uani 1 1 d . . . . .
N6 N 0.500000 0.3782(9) 0.250000 0.064(3) Uani 1 2 d S T P . .
N7 N 0.5942(3) 0.2877(7) 0.4159(3) 0.074(2) Uani 1 1 d . . . . .
C8 C 0.7472(5) 0.2968(13) 0.3314(6) 0.116(4) Uani 1 1 d . . . . .
H8 H 0.761628 0.320768 0.301758 0.139 Uiso 1 1 calc R U . . .
N8 N 0.5549(3) 0.5339(7) 0.4131(3) 0.073(2) Uani 1 1 d . . . . .
C9 C 0.7807(5) 0.3605(15) 0.3831(6) 0.176(7) Uani 1 1 d . . . . .
H9A H 0.766472 0.446059 0.383434 0.264 Uiso 1 1 calc R U . . .
H9B H 0.819542 0.364853 0.385561 0.264 Uiso 1 1 calc R U . . .
H9C H 0.778408 0.313040 0.414508 0.264 Uiso 1 1 calc R U . . .
N9 N 0.6904(3) 0.5133(7) 0.4411(3) 0.080(2) Uani 1 1 d . . . . .
N10 N 0.7320(4) 0.5055(8) 0.4792(4) 0.091(3) Uani 1 1 d . . . . .
C10 C 0.7547(5) 0.1532(13) 0.3418(6) 0.171(6) Uani 1 1 d . . . . .
H10A H 0.755506 0.134127 0.378957 0.257 Uiso 1 1 calc R U . . .
H10B H 0.789595 0.126140 0.338262 0.257 Uiso 1 1 calc R U . . .
H10C H 0.723562 0.108469 0.314686 0.257 Uiso 1 1 calc R U . . .
N11 N 0.7726(5) 0.4977(11) 0.5182(5) 0.170(6) Uani 1 1 d . . . . .
C11 C 0.5936(5) 0.1647(9) 0.3852(5) 0.111(4) Uani 1 1 d . . . . .
H11A H 0.561666 0.164158 0.350572 0.167 Uiso 1 1 calc R U . . .
H11B H 0.590857 0.093344 0.408063 0.167 Uiso 1 1 calc R U . . .
H11C H 0.627996 0.157656 0.377401 0.167 Uiso 1 1 calc R U . . .
C12 C 0.6355(5) 0.2765(9) 0.4718(4) 0.103(4) Uani 1 1 d . . . . .
H12A H 0.671966 0.258019 0.469808 0.155 Uiso 1 1 calc R U . . .
H12B H 0.624730 0.208094 0.491332 0.155 Uiso 1 1 calc R U . . .
H12C H 0.637295 0.355884 0.491663 0.155 Uiso 1 1 calc R U . . .
C13 C 0.5373(5) 0.3056(10) 0.4181(5) 0.104(4) Uani 1 1 d . . . . .
H13A H 0.530128 0.239213 0.441519 0.125 Uiso 1 1 calc R U . . .
H13B H 0.509150 0.296886 0.380544 0.125 Uiso 1 1 calc R U . . .
C14 C 0.5314(5) 0.4375(10) 0.4416(5) 0.107(4) Uani 1 1 d . . . . .
H14A H 0.491818 0.455985 0.434734 0.128 Uiso 1 1 calc R U . . .
H14B H 0.552045 0.439595 0.481881 0.128 Uiso 1 1 calc R U . . .
C18 C 0.5756(5) 0.7307(11) 0.4959(5) 0.102(4) Uani 1 1 d . . . . .
H18 H 0.548042 0.692057 0.510252 0.122 Uiso 1 1 calc R U . . .
C19 C 0.6321(5) 0.6752(14) 0.5264(5) 0.150(5) Uani 1 1 d . . . . .
H19A H 0.631203 0.584237 0.519512 0.224 Uiso 1 1 calc R U . . .
H19B H 0.642153 0.690256 0.565992 0.224 Uiso 1 1 calc R U . . .
H19C H 0.659631 0.714895 0.513635 0.224 Uiso 1 1 calc R U . . .
C20 C 0.5765(6) 0.8749(12) 0.5050(6) 0.164(6) Uani 1 1 d . . . . .
H20A H 0.600058 0.914755 0.487166 0.247 Uiso 1 1 calc R U . . .
H20B H 0.591453 0.893023 0.544518 0.247 Uiso 1 1 calc R U . . .
H20C H 0.538663 0.908280 0.488930 0.247 Uiso 1 1 calc R U . . .
C5 C 0.628(2) 0.296(2) 0.2327(16) 0.137(8) Uani 0.514(14) 1 d D U P A 1
H5 H 0.590204 0.335199 0.217219 0.164 Uiso 0.514(14) 1 calc R U P A 1
C6 C 0.6628(13) 0.305(2) 0.1956(11) 0.136(8) Uani 0.514(14) 1 d D U P A 1
H6A H 0.671015 0.393100 0.191045 0.203 Uiso 0.514(14) 1 calc R U P A 1
H6B H 0.641886 0.267825 0.159554 0.203 Uiso 0.514(14) 1 calc R U P A 1
H6C H 0.697596 0.258090 0.212637 0.203 Uiso 0.514(14) 1 calc R U P A 1
C7 C 0.6295(17) 0.147(2) 0.2243(15) 0.166(10) Uani 0.514(14) 1 d D U P A 1
H7A H 0.668062 0.117395 0.239148 0.250 Uiso 0.514(14) 1 calc R U P A 1
H7B H 0.613419 0.127034 0.184959 0.250 Uiso 0.514(14) 1 calc R U P A 1
H7C H 0.607960 0.104856 0.243711 0.250 Uiso 0.514(14) 1 calc R U P A 1
C15 C 0.4794(15) 0.747(3) 0.4032(14) 0.117(8) Uani 0.514(14) 1 d D U P A 1
H15 H 0.470773 0.744199 0.437798 0.140 Uiso 0.514(14) 1 calc R U P A 1
C16 C 0.4402(10) 0.658(2) 0.3617(12) 0.117(8) Uani 0.514(14) 1 d D U P A 1
H16A H 0.453877 0.643039 0.331570 0.176 Uiso 0.514(14) 1 calc R U P A 1
H16B H 0.403044 0.696039 0.346856 0.176 Uiso 0.514(14) 1 calc R U P A 1
H16C H 0.438270 0.578287 0.379740 0.176 Uiso 0.514(14) 1 calc R U P A 1
C17 C 0.4739(13) 0.883(3) 0.3834(14) 0.136(9) Uani 0.514(14) 1 d D U P A 1
H17A H 0.510321 0.924710 0.398038 0.204 Uiso 0.514(14) 1 calc R U P A 1
H17B H 0.447658 0.928085 0.396408 0.204 Uiso 0.514(14) 1 calc R U P A 1
H17C H 0.460373 0.885075 0.343086 0.204 Uiso 0.514(14) 1 calc R U P A 1
C5A C 0.6485(18) 0.265(3) 0.2344(16) 0.137(8) Uani 0.486(14) 1 d D U P A 2
H5A H 0.680142 0.224396 0.226865 0.164 Uiso 0.486(14) 1 calc R U P A 2
C6A C 0.6183(15) 0.367(2) 0.1917(11) 0.147(8) Uani 0.486(14) 1 d D U P A 2
H6AA H 0.592541 0.413256 0.204799 0.221 Uiso 0.486(14) 1 calc R U P A 2
H6AB H 0.597481 0.326263 0.156460 0.221 Uiso 0.486(14) 1 calc R U P A 2
H6AC H 0.645616 0.425081 0.186811 0.221 Uiso 0.486(14) 1 calc R U P A 2
C7A C 0.6004(15) 0.167(3) 0.2337(15) 0.148(9) Uani 0.486(14) 1 d D U P A 2
H7AA H 0.589469 0.182486 0.265567 0.222 Uiso 0.486(14) 1 calc R U P A 2
H7AB H 0.614388 0.080520 0.235320 0.222 Uiso 0.486(14) 1 calc R U P A 2
H7AC H 0.568151 0.178159 0.199738 0.222 Uiso 0.486(14) 1 calc R U P A 2
C15A C 0.4799(16) 0.742(3) 0.3762(15) 0.116(8) Uani 0.486(14) 1 d D U P A 2
H15A H 0.468952 0.679901 0.345269 0.139 Uiso 0.486(14) 1 calc R U P A 2
C16A C 0.4367(11) 0.721(3) 0.4024(15) 0.143(13) Uani 0.486(14) 1 d D . P A 2
H16D H 0.451002 0.660977 0.432833 0.215 Uiso 0.486(14) 1 calc R U P A 2
H16E H 0.402657 0.687583 0.374880 0.215 Uiso 0.486(14) 1 calc R U P A 2
H16F H 0.428437 0.801424 0.416587 0.215 Uiso 0.486(14) 1 calc R U P A 2
C17A C 0.4769(13) 0.867(2) 0.3467(11) 0.116(11) Uani 0.486(14) 1 d D . P A 2
H17D H 0.510608 0.916365 0.365646 0.173 Uiso 0.486(14) 1 calc R U P A 2
H17E H 0.444309 0.914667 0.346815 0.173 Uiso 0.486(14) 1 calc R U P A 2
H17F H 0.473996 0.851724 0.308589 0.173 Uiso 0.486(14) 1 calc R U P A 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
U1 P1 2.978(3) . ?
U1 N1 2.821(7) . ?
U1 N2 2.255(7) . ?
U1 P2 3.007(3) . ?
U1 N3 2.503(8) . ?
U1 N5 2.513(8) . ?
U1 N7 2.842(7) . ?
U1 N8 2.245(7) . ?
U1 N9 2.301(8) . ?
P1 N2 1.659(7) . ?
P1 C8 1.869(12) . ?
P1 C5 1.90(4) . ?
P1 C5A 1.93(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.454(12) . ?
N1 C2 1.495(12) . ?
N1 C3 1.439(12) . ?
N2 C4 1.464(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
P2 N8 1.644(7) . ?
P2 C18 1.858(11) . ?
P2 C15 1.89(4) . ?
P2 C15A 1.90(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.545(14) . ?
N3 N4 1.161(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 N6 1.162(7) . ?
N7 C11 1.495(11) . ?
N7 C12 1.438(11) . ?
N7 C13 1.469(11) . ?
C8 H8 0.9800 . ?
C8 C9 1.446(15) . ?
C8 C10 1.515(15) . ?
N8 C14 1.480(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N9 N10 1.149(10) . ?
N10 N11 1.148(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.525(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.477(14) . ?
C18 C20 1.515(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.51(2) . ?
C5 C7 1.57(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.486(18) . ?
C15 C17 1.490(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5A H5A 0.9800 . ?
C5A C6A 1.51(2) . ?
C5A C7A 1.58(3) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.485(18) . ?
C15A C17A 1.490(17) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 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
P1 U1 P2 177.01(8) . . ?
N1 U1 P1 95.43(18) . . ?
N1 U1 P2 84.04(18) . . ?
N1 U1 N7 157.5(3) . . ?
N2 U1 P1 33.48(18) . . ?
N2 U1 N1 63.2(2) . . ?
N2 U1 P2 146.67(18) . . ?
N2 U1 N3 87.0(3) . . ?
N2 U1 N5 92.0(3) . . ?
N2 U1 N7 117.4(2) . . ?
N2 U1 N9 90.7(3) . . ?
N3 U1 P1 108.1(2) . . ?
N3 U1 N1 68.4(2) . . ?
N3 U1 P2 74.5(2) . . ?
N3 U1 N5 70.9(3) . . ?
N3 U1 N7 133.1(2) . . ?
N5 U1 P1 75.3(2) . . ?
N5 U1 N1 132.8(3) . . ?
N5 U1 P2 107.2(2) . . ?
N5 U1 N7 69.0(2) . . ?
N7 U1 P1 84.20(16) . . ?
N7 U1 P2 95.15(16) . . ?
N8 U1 P1 147.46(18) . . ?
N8 U1 N1 116.3(2) . . ?
N8 U1 N2 178.1(3) . . ?
N8 U1 P2 32.55(18) . . ?
N8 U1 N3 91.1(3) . . ?
N8 U1 N5 87.1(3) . . ?
N8 U1 N7 63.8(2) . . ?
N8 U1 N9 91.0(3) . . ?
N9 U1 P1 87.9(2) . . ?
N9 U1 N1 79.3(3) . . ?
N9 U1 P2 89.1(2) . . ?
N9 U1 N3 144.9(3) . . ?
N9 U1 N5 144.2(3) . . ?
N9 U1 N7 78.2(3) . . ?
N2 P1 U1 48.6(3) . . ?
N2 P1 C8 109.8(5) . . ?
N2 P1 C5 101.4(9) . . ?
N2 P1 C5A 112.7(8) . . ?
C8 P1 U1 130.3(4) . . ?
C8 P1 C5 113.9(13) . . ?
C8 P1 C5A 96.3(13) . . ?
C5 P1 U1 114.3(12) . . ?
C5A P1 U1 132.3(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C1 N1 U1 110.9(6) . . ?
C1 N1 C2 108.6(8) . . ?
C2 N1 U1 116.5(6) . . ?
C3 N1 U1 104.2(6) . . ?
C3 N1 C1 108.7(9) . . ?
C3 N1 C2 107.6(9) . . ?
P1 N2 U1 97.9(3) . . ?
C4 N2 U1 133.0(6) . . ?
C4 N2 P1 128.7(7) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N8 P2 U1 47.3(3) . . ?
N8 P2 C18 108.7(5) . . ?
N8 P2 C15 109.0(8) . . ?
N8 P2 C15A 104.8(10) . . ?
C18 P2 U1 130.0(4) . . ?
C18 P2 C15 93.2(11) . . ?
C18 P2 C15A 113.7(10) . . ?
C15 P2 U1 133.3(9) . . ?
C15A P2 U1 114.9(10) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 111.8(9) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N4 N3 U1 141.2(8) . . ?
N3 N4 N3 177.5(14) 2_655 . ?
N2 C4 C3 106.8(8) . . ?
N2 C4 H4A 110.4 . . ?
N2 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N6 N5 U1 140.2(7) . . ?
N5 N6 N5 178.4(13) . 2_655 ?
C11 N7 U1 115.5(5) . . ?
C12 N7 U1 111.9(6) . . ?
C12 N7 C11 108.4(8) . . ?
C12 N7 C13 110.2(8) . . ?
C13 N7 U1 103.0(5) . . ?
C13 N7 C11 107.5(8) . . ?
P1 C8 H8 109.1 . . ?
C9 C8 P1 112.2(9) . . ?
C9 C8 H8 109.1 . . ?
C9 C8 C10 107.3(13) . . ?
C10 C8 P1 110.0(9) . . ?
C10 C8 H8 109.1 . . ?
P2 N8 U1 100.2(3) . . ?
C14 N8 U1 132.2(6) . . ?
C14 N8 P2 127.1(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N10 N9 U1 175.1(7) . . ?
N11 N10 N9 178.2(14) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
N7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13A 109.4 . . ?
N7 C13 H13B 109.4 . . ?
N7 C13 C14 111.2(9) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N8 C14 C13 107.6(8) . . ?
N8 C14 H14A 110.2 . . ?
N8 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
P2 C18 H18 108.8 . . ?
C19 C18 P2 108.8(8) . . ?
C19 C18 H18 108.8 . . ?
C19 C18 C20 110.3(11) . . ?
C20 C18 P2 111.2(9) . . ?
C20 C18 H18 108.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C5 H5 115.1 . . ?
C6 C5 P1 112(3) . . ?
C6 C5 H5 115.1 . . ?
C6 C5 C7 86(2) . . ?
C7 C5 P1 110(3) . . ?
C7 C5 H5 115.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C15 H15 108.3 . . ?
C16 C15 P2 109(3) . . ?
C16 C15 H15 108.3 . . ?
C16 C15 C17 113(3) . . ?
C17 C15 P2 110(2) . . ?
C17 C15 H15 108.3 . . ?
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 . . ?
P1 C5A H5A 113.4 . . ?
C6A C5A P1 108(2) . . ?
C6A C5A H5A 113.4 . . ?
C6A C5A C7A 105(3) . . ?
C7A C5A P1 103(2) . . ?
C7A C5A H5A 113.4 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
P2 C15A H15A 102.9 . . ?
C16A C15A P2 116(3) . . ?
C16A C15A H15A 102.9 . . ?
C16A C15A C17A 116(3) . . ?
C17A C15A P2 114(2) . . ?
C17A C15A H15A 102.9 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
U1 P1 N2 C4 173.1(11) . . . . ?
U1 P1 C8 C9 0.1(14) . . . . ?
U1 P1 C8 C10 119.4(9) . . . . ?
U1 P1 C5 C6 135(2) . . . . ?
U1 P1 C5 C7 -131(2) . . . . ?
U1 N1 C3 C4 -49.1(10) . . . . ?
U1 N2 C4 C3 -11.9(14) . . . . ?
U1 P2 N8 C14 172.1(10) . . . . ?
U1 P2 C18 C19 8.6(11) . . . . ?
U1 P2 C18 C20 130.2(8) . . . . ?
U1 P2 C15 C16 19(4) . . . . ?
U1 P2 C15 C17 -105.5(19) . . . . ?
U1 P2 C15A C16A 128(3) . . . . ?
U1 P2 C15A C17A -94(2) . . . . ?
U1 N7 C13 C14 -49.9(9) . . . . ?
U1 N8 C14 C13 -15.2(13) . . . . ?
P1 N2 C4 C3 177.4(8) . . . . ?
C1 N1 C3 C4 69.2(11) . . . . ?
N1 C3 C4 N2 43.8(12) . . . . ?
N2 P1 C8 C9 52.0(12) . . . . ?
N2 P1 C8 C10 171.3(9) . . . . ?
N2 P1 C5 C6 86(2) . . . . ?
N2 P1 C5 C7 179(2) . . . . ?
C2 N1 C3 C4 -173.4(9) . . . . ?
P2 N8 C14 C13 175.3(8) . . . . ?
N7 C13 C14 N8 46.5(12) . . . . ?
C8 P1 N2 U1 -126.8(5) . . . . ?
C8 P1 N2 C4 46.4(11) . . . . ?
C8 P1 C5 C6 -32(2) . . . . ?
C8 P1 C5 C7 61(3) . . . . ?
N8 P2 C18 C19 58.0(10) . . . . ?
N8 P2 C18 C20 179.6(8) . . . . ?
N8 P2 C15 C16 -30(3) . . . . ?
N8 P2 C15 C17 -154.1(19) . . . . ?
N8 P2 C15A C16A 78(3) . . . . ?
N8 P2 C15A C17A -143.6(19) . . . . ?
C11 N7 C13 C14 -172.3(9) . . . . ?
C12 N7 C13 C14 69.6(11) . . . . ?
C18 P2 N8 U1 -127.7(4) . . . . ?
C18 P2 N8 C14 44.4(9) . . . . ?
C18 P2 C15 C16 -141(3) . . . . ?
C18 P2 C15 C17 95(2) . . . . ?
C18 P2 C15A C16A -40(3) . . . . ?
C18 P2 C15A C17A 97.8(19) . . . . ?
C5 P1 N2 U1 112.5(11) . . . . ?
C5 P1 N2 C4 -74.4(14) . . . . ?
C5 P1 C8 C9 164.8(12) . . . . ?
C5 P1 C8 C10 -75.9(12) . . . . ?
C15 P2 N8 U1 132.1(13) . . . . ?
C15 P2 N8 C14 -55.8(15) . . . . ?
C15 P2 C18 C19 169.3(13) . . . . ?
C15 P2 C18 C20 -69.1(13) . . . . ?
C5A P1 N2 U1 127.1(13) . . . . ?
C5A P1 N2 C4 -59.7(16) . . . . ?
C5A P1 C8 C9 168.9(13) . . . . ?
C5A P1 C8 C10 -71.8(12) . . . . ?
C15A P2 N8 U1 110.4(9) . . . . ?
C15A P2 N8 C14 -77.5(12) . . . . ?
C15A P2 C18 C19 174.4(12) . . . . ?
C15A P2 C18 C20 -64.0(13) . . . . ?

_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_lk2023122602_0m
_database_code_depnum_ccdc_archive 'CCDC 2329972'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H96 N20 P4 U2'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.206(6)
_cell_length_b                   10.392(2)
_cell_length_c                   25.457(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.647(7)
_cell_angle_gamma                90
_cell_volume                     6240(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3781
_cell_measurement_temperature    323.00
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    5.330
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1829
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.6992.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      323.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3356
_reflns_number_total             5723
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      0.999
_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)+(0.0355P)²+17.9417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C7A
 2.3 with sigma of 0.02
 C6-C5 \\sim C6A-C5A \\sim C7A-C5A \\sim C7-C5
 with sigma of 0.02
 C17A-C15A \\sim C17-C15 \\sim C16A-C15A \\sim C16-C15
 with sigma of 0.02
 P1-C5A \\sim P1-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C5 \\sim C6 \\sim C7 \\sim C5A \\sim C6A \\sim C7A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C15 \\sim C16 \\sim C17 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C15 \\sim C16 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C18 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5A, C6A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C15(H15), C18(H18), C15A(H15A), C5A(H5A)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C6A(H6AA,H6AB,H6AC),
 C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.38989(2) 0.51495(3) 0.63877(2) 0.05955(15) Uani 1 1 d . . . . .
C1 C 0.3656(5) 0.8651(10) 0.6540(5) 0.125(5) Uani 1 1 d . . . . .
H1A H 0.403970 0.857626 0.679557 0.187 Uiso 1 1 calc R U . . .
H1B H 0.347039 0.933937 0.665971 0.187 Uiso 1 1 calc R U . . .
H1C H 0.365443 0.882953 0.617004 0.187 Uiso 1 1 calc R U . . .
P1 P 0.32958(13) 0.3403(3) 0.69135(12) 0.0823(9) Uani 1 1 d D . . . .
N1 N 0.3349(4) 0.7424(8) 0.6534(4) 0.082(3) Uani 1 1 d . . . . .
P2 P 0.44526(12) 0.6915(3) 0.58010(13) 0.0795(9) Uani 1 1 d . . . . .
N2 N 0.3370(4) 0.4985(8) 0.6934(3) 0.082(3) Uani 1 1 d . . . . .
C2 C 0.2788(5) 0.7516(11) 0.6128(6) 0.133(6) Uani 1 1 d . . . . .
H2A H 0.280800 0.763027 0.576141 0.200 Uiso 1 1 calc R U . . .
H2B H 0.259688 0.823846 0.621621 0.200 Uiso 1 1 calc R U . . .
H2C H 0.258250 0.674198 0.613444 0.200 Uiso 1 1 calc R U . . .
C3 C 0.3331(6) 0.7270(12) 0.7092(6) 0.118(5) Uani 1 1 d . . . . .
H3A H 0.309464 0.794102 0.715904 0.141 Uiso 1 1 calc R U . . .
H3B H 0.371027 0.737179 0.736547 0.141 Uiso 1 1 calc R U . . .
N3 N 0.3094(3) 0.5132(8) 0.5588(3) 0.081(3) Uani 1 1 d . . . . .
C4 C 0.3100(5) 0.5967(12) 0.7174(5) 0.107(4) Uani 1 1 d . . . . .
H4A H 0.318503 0.580369 0.757052 0.128 Uiso 1 1 calc R U . . .
H4B H 0.269139 0.594624 0.698617 0.128 Uiso 1 1 calc R U . . .
N4 N 0.2682(4) 0.5053(8) 0.5202(4) 0.097(3) Uani 1 1 d . . . . .
N5 N 0.2287(5) 0.4974(12) 0.4837(5) 0.188(7) Uani 1 1 d . . . . .
C5 C 0.3452(19) 0.272(3) 0.7638(8) 0.153(9) Uani 0.503(14) 1 d D U P A 1
H5 H 0.308845 0.265962 0.769470 0.184 Uiso 0.503(14) 1 calc R U P A 1
N6 N 0.4049(4) 0.2877(7) 0.5842(3) 0.075(2) Uani 1 1 d . . . . .
C6 C 0.3805(15) 0.359(3) 0.8066(12) 0.171(10) Uani 0.503(14) 1 d D U P A 1
H6A H 0.404460 0.407473 0.791854 0.256 Uiso 0.503(14) 1 calc R U P A 1
H6B H 0.403454 0.309969 0.838483 0.256 Uiso 0.503(14) 1 calc R U P A 1
H6C H 0.356784 0.416874 0.817943 0.256 Uiso 0.503(14) 1 calc R U P A 1
C7 C 0.3671(17) 0.142(3) 0.7664(18) 0.178(11) Uani 0.503(14) 1 d D U P A 1
H7A H 0.388032 0.119433 0.804740 0.267 Uiso 0.503(14) 1 calc R U P A 1
H7B H 0.391663 0.136647 0.744923 0.267 Uiso 0.503(14) 1 calc R U P A 1
H7C H 0.336107 0.082791 0.751202 0.267 Uiso 0.503(14) 1 calc R U P A 1
N7 N 0.4448(3) 0.5343(8) 0.5860(4) 0.079(2) Uani 1 1 d . . . . .
C8 C 0.2521(6) 0.2984(14) 0.6694(7) 0.133(5) Uani 1 1 d . U . . .
H8 H 0.237676 0.321591 0.699229 0.160 Uiso 1 1 calc R U . . .
N8 N 0.4667(4) 0.3767(8) 0.7048(4) 0.091(3) Uani 1 1 d . . . . .
N9 N 0.500000 0.3796(9) 0.750000 0.060(3) Uani 1 2 d S T P . .
C9 C 0.2202(6) 0.3640(16) 0.6184(7) 0.172(6) Uani 1 1 d . U . . .
H9A H 0.233707 0.450738 0.619843 0.258 Uiso 1 1 calc R U . . .
H9B H 0.180805 0.365002 0.614213 0.258 Uiso 1 1 calc R U . . .
H9C H 0.224687 0.320069 0.587075 0.258 Uiso 1 1 calc R U . . .
N10 N 0.4568(3) 0.6536(8) 0.7144(4) 0.095(3) Uani 1 1 d . . . . .
C10 C 0.2457(6) 0.1541(14) 0.6583(7) 0.168(6) Uani 1 1 d . U . . .
H10A H 0.257451 0.133072 0.627319 0.252 Uiso 1 1 calc R U . . .
H10B H 0.206779 0.129842 0.649455 0.252 Uiso 1 1 calc R U . . .
H10C H 0.268931 0.108384 0.691138 0.252 Uiso 1 1 calc R U . . .
C11 C 0.3657(5) 0.2772(11) 0.5282(4) 0.116(5) Uani 1 1 d . . . . .
H11A H 0.328800 0.256959 0.528802 0.173 Uiso 1 1 calc R U . . .
H11B H 0.377805 0.210114 0.508966 0.173 Uiso 1 1 calc R U . . .
H11C H 0.364183 0.357320 0.508920 0.173 Uiso 1 1 calc R U . . .
N11 N 0.500000 0.6518(10) 0.750000 0.065(3) Uani 1 2 d S T P . .
C12 C 0.4063(5) 0.1657(9) 0.6145(5) 0.118(5) Uani 1 1 d . . . . .
H12A H 0.435619 0.169765 0.650829 0.177 Uiso 1 1 calc R U . . .
H12B H 0.413791 0.095696 0.593519 0.177 Uiso 1 1 calc R U . . .
H12C H 0.370353 0.152441 0.618799 0.177 Uiso 1 1 calc R U . . .
C13 C 0.4617(6) 0.3070(11) 0.5822(5) 0.109(4) Uani 1 1 d . . . . .
H13A H 0.469278 0.240207 0.559196 0.131 Uiso 1 1 calc R U . . .
H13B H 0.489432 0.298622 0.619855 0.131 Uiso 1 1 calc R U . . .
C14 C 0.4686(5) 0.4386(12) 0.5585(6) 0.117(5) Uani 1 1 d . . . . .
H14A H 0.508363 0.456407 0.566009 0.140 Uiso 1 1 calc R U . . .
H14B H 0.448664 0.440453 0.518249 0.140 Uiso 1 1 calc R U . . .
C15 C 0.5219(14) 0.747(3) 0.5970(15) 0.114(8) Uani 0.503(14) 1 d D U P A 1
H15 H 0.529694 0.749813 0.561863 0.137 Uiso 0.503(14) 1 calc R U P A 1
C16 C 0.5600(10) 0.652(2) 0.6344(13) 0.126(8) Uani 0.503(14) 1 d D U P A 1
H16A H 0.542112 0.615670 0.658643 0.190 Uiso 0.503(14) 1 calc R U P A 1
H16B H 0.594800 0.692983 0.656714 0.190 Uiso 0.503(14) 1 calc R U P A 1
H16C H 0.567972 0.584795 0.612362 0.190 Uiso 0.503(14) 1 calc R U P A 1
C17 C 0.5302(14) 0.878(3) 0.6210(15) 0.130(9) Uani 0.503(14) 1 d D U P A 1
H17A H 0.535199 0.937125 0.594319 0.196 Uiso 0.503(14) 1 calc R U P A 1
H17B H 0.563254 0.878628 0.654574 0.196 Uiso 0.503(14) 1 calc R U P A 1
H17C H 0.497611 0.901873 0.629901 0.196 Uiso 0.503(14) 1 calc R U P A 1
C18 C 0.4239(6) 0.7316(12) 0.5042(5) 0.107(4) Uani 1 1 d . U . . .
H18 H 0.452216 0.694820 0.490341 0.128 Uiso 1 1 calc R U . . .
C19 C 0.3680(6) 0.6710(13) 0.4723(5) 0.136(5) Uani 1 1 d . U . . .
H19A H 0.372154 0.579116 0.473104 0.204 Uiso 1 1 calc R U . . .
H19B H 0.355177 0.700432 0.434126 0.204 Uiso 1 1 calc R U . . .
H19C H 0.340839 0.694534 0.489202 0.204 Uiso 1 1 calc R U . . .
C20 C 0.4227(6) 0.8743(13) 0.4951(6) 0.155(5) Uani 1 1 d . U . . .
H20A H 0.390418 0.910501 0.501382 0.232 Uiso 1 1 calc R U . . .
H20B H 0.420209 0.891706 0.457272 0.232 Uiso 1 1 calc R U . . .
H20C H 0.456757 0.911898 0.520801 0.232 Uiso 1 1 calc R U . . .
C15A C 0.5187(15) 0.745(3) 0.6221(17) 0.117(8) Uani 0.497(14) 1 d D U P A 2
H15A H 0.529905 0.682698 0.653110 0.141 Uiso 0.497(14) 1 calc R U P A 2
C16A C 0.5621(11) 0.726(3) 0.5973(14) 0.131(8) Uani 0.497(14) 1 d D U P A 2
H16D H 0.554603 0.647652 0.575814 0.196 Uiso 0.497(14) 1 calc R U P A 2
H16E H 0.598612 0.720456 0.626481 0.196 Uiso 0.497(14) 1 calc R U P A 2
H16F H 0.561618 0.797135 0.573099 0.196 Uiso 0.497(14) 1 calc R U P A 2
C17A C 0.5207(13) 0.868(3) 0.6514(16) 0.122(9) Uani 0.497(14) 1 d D U P A 2
H17D H 0.513363 0.937190 0.624956 0.183 Uiso 0.497(14) 1 calc R U P A 2
H17E H 0.557488 0.878573 0.679708 0.183 Uiso 0.497(14) 1 calc R U P A 2
H17F H 0.492420 0.867615 0.668722 0.183 Uiso 0.497(14) 1 calc R U P A 2
C5A C 0.3706(15) 0.295(4) 0.7662(8) 0.152(9) Uani 0.497(14) 1 d D U P A 2
H5A H 0.400717 0.359167 0.779929 0.183 Uiso 0.497(14) 1 calc R U P A 2
C6A C 0.3405(15) 0.298(3) 0.8049(12) 0.161(9) Uani 0.497(14) 1 d D U P A 2
H6AA H 0.314047 0.368351 0.795473 0.241 Uiso 0.497(14) 1 calc R U P A 2
H6AB H 0.366946 0.309404 0.842420 0.241 Uiso 0.497(14) 1 calc R U P A 2
H6AC H 0.320293 0.218658 0.802646 0.241 Uiso 0.497(14) 1 calc R U P A 2
C7A C 0.3995(15) 0.171(3) 0.7734(17) 0.155(10) Uani 0.497(14) 1 d D U P A 2
H7AA H 0.371988 0.102973 0.761007 0.233 Uiso 0.497(14) 1 calc R U P A 2
H7AB H 0.421852 0.158148 0.812335 0.233 Uiso 0.497(14) 1 calc R U P A 2
H7AC H 0.423834 0.169170 0.751639 0.233 Uiso 0.497(14) 1 calc R U P A 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
U1 P1 2.972(3) . ?
U1 N1 2.830(8) . ?
U1 P2 3.002(3) . ?
U1 N2 2.247(9) . ?
U1 N3 2.312(8) . ?
U1 N6 2.832(8) . ?
U1 N7 2.252(9) . ?
U1 N8 2.518(8) . ?
U1 N10 2.517(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.488(13) . ?
P1 N2 1.654(8) . ?
P1 C5 1.881(18) . ?
P1 C8 1.884(14) . ?
P1 C5A 1.880(17) . ?
N1 C2 1.431(12) . ?
N1 C3 1.446(14) . ?
P2 N7 1.641(8) . ?
P2 C15 1.92(4) . ?
P2 C18 1.860(12) . ?
P2 C15A 1.86(4) . ?
N2 C4 1.474(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.517(15) . ?
N3 N4 1.154(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N4 N5 1.099(11) . ?
C5 H5 0.9800 . ?
C5 C6 1.45(2) . ?
C5 C7 1.460(19) . ?
N6 C11 1.425(11) . ?
N6 C12 1.477(12) . ?
N6 C13 1.464(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N7 C14 1.461(13) . ?
C8 H8 0.9800 . ?
C8 C9 1.435(16) . ?
C8 C10 1.524(17) . ?
N8 N9 1.161(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N10 N11 1.146(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.530(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.474(19) . ?
C15 C17 1.468(17) . ?
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 H18 0.9800 . ?
C18 C19 1.494(15) . ?
C18 C20 1.499(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.457(19) . ?
C15A C17A 1.473(17) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C5A H5A 0.9800 . ?
C5A C6A 1.441(19) . ?
C5A C7A 1.461(17) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 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
P1 U1 P2 176.95(8) . . ?
N1 U1 P1 95.7(2) . . ?
N1 U1 P2 83.7(2) . . ?
N1 U1 N6 156.6(3) . . ?
N2 U1 P1 33.4(2) . . ?
N2 U1 N1 63.7(3) . . ?
N2 U1 P2 146.7(2) . . ?
N2 U1 N3 90.9(3) . . ?
N2 U1 N6 116.8(3) . . ?
N2 U1 N7 178.4(3) . . ?
N2 U1 N8 91.6(3) . . ?
N2 U1 N10 87.4(3) . . ?
N3 U1 P1 87.9(2) . . ?
N3 U1 N1 78.7(3) . . ?
N3 U1 P2 89.1(2) . . ?
N3 U1 N6 77.8(3) . . ?
N3 U1 N8 144.3(3) . . ?
N3 U1 N10 145.2(3) . . ?
N6 U1 P1 83.66(19) . . ?
N6 U1 P2 95.72(19) . . ?
N7 U1 P1 147.4(2) . . ?
N7 U1 N1 115.9(3) . . ?
N7 U1 P2 32.6(2) . . ?
N7 U1 N3 90.5(3) . . ?
N7 U1 N6 64.2(3) . . ?
N7 U1 N8 87.6(3) . . ?
N7 U1 N10 91.0(3) . . ?
N8 U1 P1 75.3(2) . . ?
N8 U1 N1 133.3(3) . . ?
N8 U1 P2 107.3(2) . . ?
N8 U1 N6 69.3(3) . . ?
N10 U1 P1 108.4(2) . . ?
N10 U1 N1 69.4(3) . . ?
N10 U1 P2 74.2(2) . . ?
N10 U1 N6 133.1(3) . . ?
N10 U1 N8 70.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N2 P1 U1 48.5(3) . . ?
N2 P1 C5 111.1(10) . . ?
N2 P1 C8 109.4(6) . . ?
N2 P1 C5A 101.7(12) . . ?
C5 P1 U1 135.0(12) . . ?
C5 P1 C8 92.4(14) . . ?
C8 P1 U1 130.5(5) . . ?
C5A P1 U1 115.1(12) . . ?
C5A P1 C8 112.6(13) . . ?
C1 N1 U1 116.2(7) . . ?
C2 N1 U1 111.5(7) . . ?
C2 N1 C1 109.1(9) . . ?
C2 N1 C3 110.5(11) . . ?
C3 N1 U1 103.0(6) . . ?
C3 N1 C1 106.3(9) . . ?
N7 P2 U1 47.7(3) . . ?
N7 P2 C15 108.7(9) . . ?
N7 P2 C18 108.0(5) . . ?
N7 P2 C15A 106.2(12) . . ?
C15 P2 U1 133.1(10) . . ?
C18 P2 U1 129.6(4) . . ?
C18 P2 C15 93.7(12) . . ?
C18 P2 C15A 113.2(12) . . ?
C15A P2 U1 115.9(12) . . ?
P1 N2 U1 98.1(4) . . ?
C4 N2 U1 131.7(7) . . ?
C4 N2 P1 129.7(8) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.4(10) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N4 N3 U1 175.5(8) . . ?
N2 C4 C3 107.8(10) . . ?
N2 C4 H4A 110.2 . . ?
N2 C4 H4B 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N5 N4 N3 179.7(15) . . ?
P1 C5 H5 106.7 . . ?
C6 C5 P1 111(2) . . ?
C6 C5 H5 106.7 . . ?
C6 C5 C7 115(3) . . ?
C7 C5 P1 110(3) . . ?
C7 C5 H5 106.7 . . ?
C11 N6 U1 112.9(6) . . ?
C11 N6 C12 109.7(9) . . ?
C11 N6 C13 108.5(10) . . ?
C12 N6 U1 116.3(6) . . ?
C13 N6 U1 101.8(6) . . ?
C13 N6 C12 107.0(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 N7 U1 99.7(4) . . ?
C14 N7 U1 131.9(7) . . ?
C14 N7 P2 128.0(8) . . ?
P1 C8 H8 110.0 . . ?
C9 C8 P1 110.5(10) . . ?
C9 C8 H8 110.0 . . ?
C9 C8 C10 108.1(14) . . ?
C10 C8 P1 108.2(11) . . ?
C10 C8 H8 110.0 . . ?
N9 N8 U1 139.8(8) . . ?
N8 N9 N8 177.1(14) 2_656 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 N10 U1 142.1(8) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N10 N11 N10 178.1(14) . 2_656 ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.1 . . ?
N6 C13 H13B 109.1 . . ?
N6 C13 C14 112.6(10) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N7 C14 C13 107.3(10) . . ?
N7 C14 H14A 110.3 . . ?
N7 C14 H14B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
P2 C15 H15 108.2 . . ?
C16 C15 P2 108(2) . . ?
C16 C15 H15 108.2 . . ?
C17 C15 P2 111(2) . . ?
C17 C15 H15 108.2 . . ?
C17 C15 C16 113(3) . . ?
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 . . ?
P2 C18 H18 107.8 . . ?
C19 C18 P2 110.1(9) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 111.7(11) . . ?
C20 C18 P2 111.4(9) . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C15A H15A 102.3 . . ?
C16A C15A P2 117(3) . . ?
C16A C15A H15A 102.3 . . ?
C16A C15A C17A 116(3) . . ?
C17A C15A P2 113.4(19) . . ?
C17A C15A H15A 102.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
P1 C5A H5A 105.6 . . ?
C6A C5A P1 117(2) . . ?
C6A C5A H5A 105.6 . . ?
C6A C5A C7A 107.2(19) . . ?
C7A C5A P1 115(2) . . ?
C7A C5A H5A 105.6 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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
U1 P1 N2 C4 172.6(11) . . . . ?
U1 P1 C5 C6 29(5) . . . . ?
U1 P1 C5 C7 -99(2) . . . . ?
U1 P1 C8 C9 1.0(16) . . . . ?
U1 P1 C8 C10 119.1(9) . . . . ?
U1 P1 C5A C6A 136(3) . . . . ?
U1 P1 C5A C7A -97(2) . . . . ?
U1 N1 C3 C4 -49.7(11) . . . . ?
U1 P2 N7 C14 173.8(11) . . . . ?
U1 P2 C18 C19 5.6(12) . . . . ?
U1 P2 C18 C20 130.1(9) . . . . ?
U1 P2 C15A C16A 127(3) . . . . ?
U1 P2 C15A C17A -93(2) . . . . ?
U1 N2 C4 C3 -11.4(14) . . . . ?
U1 N6 C13 C14 -50.3(11) . . . . ?
U1 N7 C14 C13 -13.2(15) . . . . ?
C1 N1 C3 C4 -172.3(10) . . . . ?
P1 N2 C4 C3 178.4(8) . . . . ?
N1 C3 C4 N2 44.7(14) . . . . ?
P2 N7 C14 C13 174.9(8) . . . . ?
N2 P1 C5 C6 -22(4) . . . . ?
N2 P1 C5 C7 -151(2) . . . . ?
N2 P1 C8 C9 52.4(14) . . . . ?
N2 P1 C8 C10 170.6(10) . . . . ?
N2 P1 C5A C6A 86(3) . . . . ?
N2 P1 C5A C7A -147(2) . . . . ?
C2 N1 C3 C4 69.4(12) . . . . ?
C5 P1 N2 U1 132.1(16) . . . . ?
C5 P1 N2 C4 -55.3(19) . . . . ?
C5 P1 C8 C9 165.7(17) . . . . ?
C5 P1 C8 C10 -76.1(15) . . . . ?
N6 C13 C14 N7 46.3(13) . . . . ?
N7 P2 C18 C19 55.1(11) . . . . ?
N7 P2 C18 C20 179.5(9) . . . . ?
N7 P2 C15A C16A 77(3) . . . . ?
N7 P2 C15A C17A -143(2) . . . . ?
C8 P1 N2 U1 -127.4(6) . . . . ?
C8 P1 N2 C4 45.2(11) . . . . ?
C8 P1 C5 C6 -134(4) . . . . ?
C8 P1 C5 C7 97(3) . . . . ?
C8 P1 C5A C6A -31(3) . . . . ?
C8 P1 C5A C7A 96(2) . . . . ?
C11 N6 C13 C14 69.0(12) . . . . ?
C12 N6 C13 C14 -172.7(9) . . . . ?
C15 P2 N7 U1 131.9(12) . . . . ?
C15 P2 N7 C14 -54.3(15) . . . . ?
C15 P2 C18 C19 166.1(13) . . . . ?
C15 P2 C18 C20 -69.4(13) . . . . ?
C18 P2 N7 U1 -127.7(5) . . . . ?
C18 P2 N7 C14 46.2(11) . . . . ?
C18 P2 C15A C16A -41(3) . . . . ?
C18 P2 C15A C17A 98(2) . . . . ?
C15A P2 N7 U1 110.5(10) . . . . ?
C15A P2 N7 C14 -75.6(14) . . . . ?
C15A P2 C18 C19 172.5(13) . . . . ?
C15A P2 C18 C20 -63.1(15) . . . . ?
C5A P1 N2 U1 113.3(11) . . . . ?
C5A P1 N2 C4 -74.1(15) . . . . ?
C5A P1 C8 C9 164.7(16) . . . . ?
C5A P1 C8 C10 -77.1(16) . . . . ?

_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_lk2023122604_0m
_database_code_depnum_ccdc_archive 'CCDC 2329974'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H48 N10 P2 U'
_chemical_formula_sum            'C20 H48 N10 P2 U'
_chemical_formula_weight         728.65
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.309(2)
_cell_length_b                   10.4218(8)
_cell_length_c                   25.538(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.799(3)
_cell_angle_gamma                90
_cell_volume                     6297.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    343.00
_cell_measurement_theta_max      19.90
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    5.282
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1822
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.6965.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      343.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3031
_reflns_number_total             5563
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.024
_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)+116.4216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C15 \\sim C17A-C15A \\sim C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C9A-C8A \\sim C9-C8 \\sim C8A-C10A \\sim C8-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C18 \\sim C19 \\sim C20 \\sim C8 \\sim C9 \\sim C10
\\sim C15 \\sim C16 \\sim C17 \\sim C8A \\sim C9A \\sim C10A \\sim C15A \\sim
C16A \\sim C17A: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3.8A
4. Others
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C18(H18), C8(H8), C15(H15), C8A(H8A), C15A(H15A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
  C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C16A(H16D,H16E,H16F), C17A(H17D,
 H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.60995(2) 0.48498(5) 0.36115(2) 0.06248(19) Uani 1 1 d . . . . .
C1 C 0.6346(7) 0.1346(15) 0.3460(8) 0.125(6) Uani 1 1 d . U . . .
H1A H 0.639158 0.111021 0.383708 0.188 Uiso 1 1 calc R U . . .
H1B H 0.650561 0.069193 0.329710 0.188 Uiso 1 1 calc R U . . .
H1C H 0.595057 0.143647 0.324351 0.188 Uiso 1 1 calc R U . . .
P1 P 0.6703(2) 0.6584(5) 0.30854(18) 0.0882(14) Uani 1 1 d . . . . .
N1 N 0.6905(5) 0.4862(12) 0.4406(5) 0.082(4) Uani 1 1 d . . . . .
P2 P 0.55478(19) 0.3097(4) 0.4198(2) 0.0846(14) Uani 1 1 d . . . . .
N2 N 0.7315(6) 0.4970(13) 0.4793(6) 0.100(4) Uani 1 1 d . . . . .
C2 C 0.7205(7) 0.2486(16) 0.3881(8) 0.133(7) Uani 1 1 d . U . . .
H2A H 0.741441 0.324728 0.387122 0.199 Uiso 1 1 calc R U . . .
H2B H 0.739276 0.175160 0.380144 0.199 Uiso 1 1 calc R U . . .
H2C H 0.718143 0.239416 0.424643 0.199 Uiso 1 1 calc R U . . .
C3 C 0.6667(9) 0.2754(18) 0.2904(8) 0.129(6) Uani 1 1 d . U . . .
H3A H 0.629198 0.265505 0.262464 0.155 Uiso 1 1 calc R U . . .
H3B H 0.690687 0.209226 0.284001 0.155 Uiso 1 1 calc R U . . .
N3 N 0.7715(7) 0.5031(19) 0.5175(7) 0.196(10) Uani 1 1 d . . . . .
C4 C 0.6902(8) 0.4075(17) 0.2837(8) 0.122(5) Uani 1 1 d . U . . .
H4A H 0.730722 0.409811 0.303352 0.147 Uiso 1 1 calc R U . . .
H4B H 0.682473 0.425319 0.244397 0.147 Uiso 1 1 calc R U . . .
N4 N 0.6638(5) 0.2582(12) 0.3464(6) 0.086(4) Uani 1 1 d . . . . .
N5 N 0.6626(5) 0.5019(11) 0.3070(4) 0.083(4) Uani 1 1 d . . . . .
C5 C 0.7477(9) 0.7015(19) 0.3311(9) 0.129(5) Uani 1 1 d . U . . .
H5 H 0.762048 0.676821 0.301603 0.155 Uiso 1 1 calc R U . . .
C6 C 0.7783(9) 0.635(2) 0.3809(10) 0.181(9) Uani 1 1 d . U . . .
H6A H 0.785216 0.691914 0.412345 0.272 Uiso 1 1 calc R U . . .
H6B H 0.813685 0.606714 0.379192 0.272 Uiso 1 1 calc R U . . .
H6C H 0.756813 0.562773 0.385075 0.272 Uiso 1 1 calc R U . . .
N6 N 0.5936(5) 0.7133(11) 0.4150(5) 0.074(3) Uani 1 1 d . . . . .
C7 C 0.7537(8) 0.846(2) 0.3401(9) 0.171(7) Uani 1 1 d . U . . .
H7A H 0.725083 0.889297 0.309995 0.257 Uiso 1 1 calc R U . . .
H7B H 0.790377 0.872946 0.341005 0.257 Uiso 1 1 calc R U . . .
H7C H 0.749589 0.867976 0.374985 0.257 Uiso 1 1 calc R U . . .
N7 N 0.5550(5) 0.4664(11) 0.4136(4) 0.075(3) Uani 1 1 d . . . . .
N8 N 0.5342(5) 0.6229(12) 0.2957(5) 0.097(5) Uani 1 1 d . . . . .
N9 N 0.500000 0.6209(13) 0.250000 0.054(4) Uani 1 2 d S T P . .
N10 N 0.5432(6) 0.3472(12) 0.2850(6) 0.099(5) Uani 1 1 d . . . . .
N11 N 0.500000 0.3486(15) 0.250000 0.072(5) Uani 1 2 d S T P . .
C11 C 0.5932(8) 0.8345(15) 0.3861(7) 0.127(6) Uani 1 1 d . U . . .
H11A H 0.631089 0.855695 0.388925 0.190 Uiso 1 1 calc R U . . .
H11B H 0.578593 0.901334 0.402946 0.190 Uiso 1 1 calc R U . . .
H11C H 0.569830 0.826205 0.347305 0.190 Uiso 1 1 calc R U . . .
C12 C 0.6354(8) 0.7243(16) 0.4719(7) 0.129(7) Uani 1 1 d . U . . .
H12A H 0.635656 0.646657 0.492237 0.193 Uiso 1 1 calc R U . . .
H12B H 0.625761 0.795314 0.490727 0.193 Uiso 1 1 calc R U . . .
H12C H 0.672202 0.738094 0.470032 0.193 Uiso 1 1 calc R U . . .
C13 C 0.5378(8) 0.6951(16) 0.4179(8) 0.111(5) Uani 1 1 d . U . . .
H13A H 0.509439 0.704430 0.380775 0.134 Uiso 1 1 calc R U . . .
H13B H 0.531039 0.760573 0.441783 0.134 Uiso 1 1 calc R U . . .
C14 C 0.5324(8) 0.5639(16) 0.4409(7) 0.113(4) Uani 1 1 d . U . . .
H14A H 0.552960 0.562246 0.480944 0.136 Uiso 1 1 calc R U . . .
H14B H 0.492977 0.545901 0.434283 0.136 Uiso 1 1 calc R U . . .
C18 C 0.5756(8) 0.2696(17) 0.4958(8) 0.113(5) Uani 1 1 d . U . . .
H18 H 0.547713 0.307412 0.509869 0.135 Uiso 1 1 calc R U . . .
C19 C 0.6324(8) 0.3275(19) 0.5275(7) 0.146(7) Uani 1 1 d . U . . .
H19A H 0.660196 0.291409 0.514127 0.219 Uiso 1 1 calc R U . . .
H19B H 0.642634 0.309351 0.566683 0.219 Uiso 1 1 calc R U . . .
H19C H 0.630748 0.418698 0.521810 0.219 Uiso 1 1 calc R U . . .
C20 C 0.5772(8) 0.1290(18) 0.5054(8) 0.151(7) Uani 1 1 d . U . . .
H20A H 0.539259 0.096502 0.494267 0.226 Uiso 1 1 calc R U . . .
H20B H 0.596676 0.111512 0.544491 0.226 Uiso 1 1 calc R U . . .
H20C H 0.596569 0.088002 0.483822 0.226 Uiso 1 1 calc R U . . .
C8 C 0.6513(18) 0.731(3) 0.2377(18) 0.125(7) Uani 0.520(14) 1 d D U P A 1
H8 H 0.683454 0.769194 0.230529 0.150 Uiso 0.520(14) 1 calc R U P A 1
C9 C 0.6183(18) 0.629(3) 0.1929(16) 0.143(10) Uani 0.520(14) 1 d D U P A 1
H9A H 0.644603 0.577779 0.182645 0.215 Uiso 0.520(14) 1 calc R U P A 1
H9B H 0.593097 0.671854 0.160353 0.215 Uiso 0.520(14) 1 calc R U P A 1
H9C H 0.596833 0.574550 0.208353 0.215 Uiso 0.520(14) 1 calc R U P A 1
C10 C 0.5998(15) 0.828(3) 0.2287(18) 0.128(10) Uani 0.520(14) 1 d D U P A 1
H10A H 0.583533 0.813583 0.256872 0.191 Uiso 0.520(14) 1 calc R U P A 1
H10B H 0.571643 0.815098 0.192301 0.191 Uiso 0.520(14) 1 calc R U P A 1
H10C H 0.613443 0.915105 0.231565 0.191 Uiso 0.520(14) 1 calc R U P A 1
C15 C 0.4815(17) 0.253(3) 0.4037(17) 0.113(7) Uani 0.520(14) 1 d D U P A 1
H15 H 0.474625 0.255027 0.439126 0.136 Uiso 0.520(14) 1 calc R U P A 1
C16 C 0.472(2) 0.119(3) 0.3835(18) 0.140(10) Uani 0.520(14) 1 d D U P A 1
H16A H 0.473817 0.114347 0.346491 0.210 Uiso 0.520(14) 1 calc R U P A 1
H16B H 0.436197 0.089820 0.382783 0.210 Uiso 0.520(14) 1 calc R U P A 1
H16C H 0.501509 0.065228 0.408278 0.210 Uiso 0.520(14) 1 calc R U P A 1
C17 C 0.4400(15) 0.343(3) 0.3653(16) 0.125(9) Uani 0.520(14) 1 d D U P A 1
H17A H 0.415073 0.296075 0.333827 0.187 Uiso 0.520(14) 1 calc R U P A 1
H17B H 0.459743 0.406970 0.352280 0.187 Uiso 0.520(14) 1 calc R U P A 1
H17C H 0.418456 0.383703 0.384814 0.187 Uiso 0.520(14) 1 calc R U P A 1
C8A C 0.625(2) 0.707(3) 0.230(2) 0.127(7) Uani 0.480(14) 1 d D U P A 2
H8A H 0.585573 0.677358 0.213848 0.153 Uiso 0.480(14) 1 calc R U P A 2
C9A C 0.6654(17) 0.693(4) 0.1965(17) 0.123(9) Uani 0.480(14) 1 d D U P A 2
H9AA H 0.689107 0.767967 0.202401 0.185 Uiso 0.480(14) 1 calc R U P A 2
H9AB H 0.643513 0.685145 0.157345 0.185 Uiso 0.480(14) 1 calc R U P A 2
H9AC H 0.688579 0.618486 0.209052 0.185 Uiso 0.480(14) 1 calc R U P A 2
C10A C 0.638(2) 0.857(3) 0.229(2) 0.149(10) Uani 0.480(14) 1 d D U P A 2
H10D H 0.613601 0.904625 0.243739 0.223 Uiso 0.480(14) 1 calc R U P A 2
H10E H 0.631709 0.883054 0.191722 0.223 Uiso 0.480(14) 1 calc R U P A 2
H10F H 0.676681 0.872631 0.252429 0.223 Uiso 0.480(14) 1 calc R U P A 2
C15A C 0.478(2) 0.259(4) 0.372(2) 0.117(7) Uani 0.480(14) 1 d D U P A 2
H15A H 0.464391 0.321770 0.341708 0.140 Uiso 0.480(14) 1 calc R U P A 2
C16A C 0.475(2) 0.131(4) 0.3457(17) 0.119(10) Uani 0.480(14) 1 d D U P A 2
H16D H 0.491383 0.136036 0.316925 0.178 Uiso 0.480(14) 1 calc R U P A 2
H16E H 0.436608 0.103551 0.329545 0.178 Uiso 0.480(14) 1 calc R U P A 2
H16F H 0.496200 0.069923 0.373579 0.178 Uiso 0.480(14) 1 calc R U P A 2
C17A C 0.4414(19) 0.271(4) 0.4065(18) 0.135(9) Uani 0.480(14) 1 d D U P A 2
H17D H 0.453137 0.208972 0.436371 0.202 Uiso 0.480(14) 1 calc R U P A 2
H17E H 0.402759 0.254795 0.383427 0.202 Uiso 0.480(14) 1 calc R U P A 2
H17F H 0.444863 0.355489 0.421868 0.202 Uiso 0.480(14) 1 calc R U P A 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
U1 P1 2.977(5) . ?
U1 N1 2.310(11) . ?
U1 P2 3.003(5) . ?
U1 N4 2.819(12) . ?
U1 N5 2.244(12) . ?
U1 N6 2.851(11) . ?
U1 N7 2.256(11) . ?
U1 N8 2.502(11) . ?
U1 N10 2.523(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N4 1.484(18) . ?
P1 N5 1.642(12) . ?
P1 C5 1.89(2) . ?
P1 C8 1.86(5) . ?
P1 C8A 1.98(5) . ?
N1 N2 1.157(14) . ?
P2 N7 1.642(12) . ?
P2 C18 1.869(18) . ?
P2 C15 1.85(4) . ?
P2 C15A 1.97(5) . ?
N2 N3 1.131(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N4 1.456(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.53(2) . ?
C3 N4 1.47(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N5 1.449(18) . ?
C5 H5 0.9800 . ?
C5 C6 1.41(2) . ?
C5 C7 1.53(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N6 C11 1.462(18) . ?
N6 C12 1.468(17) . ?
N6 C13 1.452(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N7 C14 1.458(17) . ?
N8 N9 1.180(12) . ?
N10 N11 1.141(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.51(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.50(2) . ?
C18 C20 1.48(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.57(3) . ?
C8 C10 1.60(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.48(2) . ?
C15 C17 1.49(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8A H8A 0.9800 . ?
C8A C9A 1.57(3) . ?
C8A C10A 1.60(3) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.48(2) . ?
C15A C17A 1.49(2) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 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
P1 U1 P2 176.88(12) . . ?
N1 U1 P1 87.6(3) . . ?
N1 U1 P2 89.2(3) . . ?
N1 U1 N4 78.7(4) . . ?
N1 U1 N6 78.8(4) . . ?
N1 U1 N8 144.3(4) . . ?
N1 U1 N10 145.2(4) . . ?
N4 U1 P1 95.7(3) . . ?
N4 U1 P2 83.6(3) . . ?
N4 U1 N6 157.5(4) . . ?
N5 U1 P1 33.0(3) . . ?
N5 U1 N1 90.5(4) . . ?
N5 U1 P2 147.0(3) . . ?
N5 U1 N4 64.0(4) . . ?
N5 U1 N6 116.9(4) . . ?
N5 U1 N7 178.5(4) . . ?
N5 U1 N8 91.5(4) . . ?
N5 U1 N10 87.2(5) . . ?
N6 U1 P1 84.1(3) . . ?
N6 U1 P2 95.4(3) . . ?
N7 U1 P1 147.5(3) . . ?
N7 U1 N1 90.9(4) . . ?
N7 U1 P2 32.6(3) . . ?
N7 U1 N4 115.9(4) . . ?
N7 U1 N6 63.8(4) . . ?
N7 U1 N8 87.6(5) . . ?
N7 U1 N10 91.4(5) . . ?
N8 U1 P1 75.2(4) . . ?
N8 U1 P2 107.5(4) . . ?
N8 U1 N4 133.2(4) . . ?
N8 U1 N6 68.6(4) . . ?
N8 U1 N10 70.6(4) . . ?
N10 U1 P1 107.9(4) . . ?
N10 U1 P2 74.7(4) . . ?
N10 U1 N4 69.1(4) . . ?
N10 U1 N6 132.4(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C1 H1A 109.5 . . ?
N4 C1 H1B 109.5 . . ?
N4 C1 H1C 109.5 . . ?
N5 P1 U1 48.1(4) . . ?
N5 P1 C5 110.2(8) . . ?
N5 P1 C8 113.1(11) . . ?
N5 P1 C8A 102.1(12) . . ?
C5 P1 U1 130.5(6) . . ?
C5 P1 C8A 114.6(15) . . ?
C8 P1 U1 133.5(14) . . ?
C8 P1 C5 94.7(15) . . ?
C8A P1 U1 113.6(13) . . ?
N2 N1 U1 174.4(12) . . ?
N7 P2 U1 47.8(4) . . ?
N7 P2 C18 108.2(7) . . ?
N7 P2 C15 109.5(11) . . ?
N7 P2 C15A 104.2(14) . . ?
C18 P2 U1 130.2(6) . . ?
C18 P2 C15A 115.8(14) . . ?
C15 P2 U1 133.7(12) . . ?
C15 P2 C18 92.9(15) . . ?
C15A P2 U1 112.8(13) . . ?
N3 N2 N1 177.6(19) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C2 H2A 109.5 . . ?
N4 C2 H2B 109.5 . . ?
N4 C2 H2C 109.5 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N4 C3 H3A 109.2 . . ?
N4 C3 H3B 109.2 . . ?
N4 C3 C4 112.0(16) . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N5 C4 C3 107.6(15) . . ?
N5 C4 H4A 110.2 . . ?
N5 C4 H4B 110.2 . . ?
C1 N4 U1 117.7(10) . . ?
C2 N4 U1 110.9(9) . . ?
C2 N4 C1 107.7(13) . . ?
C2 N4 C3 110.1(15) . . ?
C3 N4 U1 102.8(10) . . ?
C3 N4 C1 107.3(14) . . ?
P1 N5 U1 98.9(6) . . ?
C4 N5 U1 132.6(11) . . ?
C4 N5 P1 127.9(12) . . ?
P1 C5 H5 109.3 . . ?
C6 C5 P1 109.7(15) . . ?
C6 C5 H5 109.3 . . ?
C6 C5 C7 111(2) . . ?
C7 C5 P1 108.6(15) . . ?
C7 C5 H5 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 N6 U1 117.0(9) . . ?
C11 N6 C12 107.8(13) . . ?
C12 N6 U1 111.4(9) . . ?
C13 N6 U1 103.1(9) . . ?
C13 N6 C11 107.9(13) . . ?
C13 N6 C12 109.4(14) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 N7 U1 99.6(5) . . ?
C14 N7 U1 130.7(10) . . ?
C14 N7 P2 129.2(10) . . ?
N9 N8 U1 140.3(11) . . ?
N8 N9 N8 178.0(19) 2_655 . ?
N11 N10 U1 142.1(12) . . ?
N10 N11 N10 178(2) . 2_655 ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.4 . . ?
N6 C13 H13B 109.4 . . ?
N6 C13 C14 111.2(15) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N7 C14 C13 109.9(14) . . ?
N7 C14 H14A 109.7 . . ?
N7 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
P2 C18 H18 108.5 . . ?
C19 C18 P2 109.3(13) . . ?
C19 C18 H18 108.5 . . ?
C20 C18 P2 112.0(14) . . ?
C20 C18 H18 108.5 . . ?
C20 C18 C19 110.0(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C8 H8 113.7 . . ?
C9 C8 P1 109(3) . . ?
C9 C8 H8 113.7 . . ?
C9 C8 C10 97(3) . . ?
C10 C8 P1 108(3) . . ?
C10 C8 H8 113.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C15 H15 106.4 . . ?
C16 C15 P2 113(3) . . ?
C16 C15 H15 106.4 . . ?
C16 C15 C17 112(3) . . ?
C17 C15 P2 111(3) . . ?
C17 C15 H15 106.4 . . ?
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 . . ?
P1 C8A H8A 119.4 . . ?
C9A C8A P1 106(3) . . ?
C9A C8A H8A 119.4 . . ?
C9A C8A C10A 84(3) . . ?
C10A C8A P1 102(3) . . ?
C10A C8A H8A 119.4 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
P2 C15A H15A 107.3 . . ?
C16A C15A P2 113(3) . . ?
C16A C15A H15A 107.3 . . ?
C16A C15A C17A 114(4) . . ?
C17A C15A P2 107(3) . . ?
C17A C15A H15A 107.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
U1 P1 N5 C4 -172.0(16) . . . . ?
U1 P1 C5 C6 1(2) . . . . ?
U1 P1 C5 C7 -120.5(13) . . . . ?
U1 P1 C8 C9 -40(4) . . . . ?
U1 P1 C8 C10 65(3) . . . . ?
U1 P2 N7 C14 -172.8(16) . . . . ?
U1 P2 C18 C19 -7.5(18) . . . . ?
U1 P2 C18 C20 -129.6(13) . . . . ?
U1 P2 C15 C16 105(3) . . . . ?
U1 P2 C15 C17 -23(4) . . . . ?
U1 N6 C13 C14 48.6(15) . . . . ?
U1 N7 C14 C13 15(2) . . . . ?
P2 N7 C14 C13 -174.8(12) . . . . ?
C3 C4 N5 U1 13(2) . . . . ?
C3 C4 N5 P1 -177.6(12) . . . . ?
C4 C3 N4 U1 48.7(17) . . . . ?
C4 C3 N4 C1 173.5(14) . . . . ?
C4 C3 N4 C2 -69.6(18) . . . . ?
N4 C3 C4 N5 -45(2) . . . . ?
N5 P1 C5 C6 -51.0(19) . . . . ?
N5 P1 C5 C7 -172.0(14) . . . . ?
N5 P1 C8 C9 14(3) . . . . ?
N5 P1 C8 C10 119(2) . . . . ?
C5 P1 N5 U1 126.8(8) . . . . ?
C5 P1 N5 C4 -45.1(16) . . . . ?
C5 P1 C8 C9 128(3) . . . . ?
C5 P1 C8 C10 -127(3) . . . . ?
N6 C13 C14 N7 -46(2) . . . . ?
N7 P2 C18 C19 -57.1(15) . . . . ?
N7 P2 C18 C20 -179.3(14) . . . . ?
N7 P2 C15 C16 154(3) . . . . ?
N7 P2 C15 C17 27(4) . . . . ?
C11 N6 C13 C14 172.9(13) . . . . ?
C12 N6 C13 C14 -70.0(17) . . . . ?
C18 P2 N7 U1 128.1(7) . . . . ?
C18 P2 N7 C14 -44.6(16) . . . . ?
C18 P2 C15 C16 -95(3) . . . . ?
C18 P2 C15 C17 137(3) . . . . ?
C8 P1 N5 U1 -128.5(15) . . . . ?
C8 P1 N5 C4 60(2) . . . . ?
C8 P1 C5 C6 -167.8(19) . . . . ?
C8 P1 C5 C7 71.2(18) . . . . ?
C15 P2 N7 U1 -131.9(15) . . . . ?
C15 P2 N7 C14 55(2) . . . . ?
C15 P2 C18 C19 -168.7(17) . . . . ?
C15 P2 C18 C20 69.1(18) . . . . ?
C8A P1 N5 U1 -111.0(13) . . . . ?
C8A P1 N5 C4 77.0(19) . . . . ?
C8A P1 C5 C6 -165.4(18) . . . . ?
C8A P1 C5 C7 74(2) . . . . ?
C15A P2 N7 U1 -108.1(11) . . . . ?
C15A P2 N7 C14 79.2(17) . . . . ?
C15A P2 C18 C19 -173.6(17) . . . . ?
C15A P2 C18 C20 64(2) . . . . ?

_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_lk2023122608_0m
_database_code_depnum_ccdc_archive 'CCDC 2329973'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H96 N20 P4 U2'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.279(2)
_cell_length_b                   10.4213(10)
_cell_length_c                   25.477(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.786(3)
_cell_angle_gamma                90
_cell_volume                     6274.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    333.00
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.619
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1467
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.5608.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      333.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4498
_reflns_number_total             7206
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+11.7175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C16
 2.3 with sigma of 0.02
 C7A-C5A \\sim C7-C5 \\sim C6A-C5A \\sim C6-C5
 with sigma of 0.02
 P1-C5A \\sim P1-C5
 with sigma of 0.02
 C17-C15 \\sim C17A-C15A \\sim C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 P2-C15 \\sim P2-C15A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C15 \\sim C16 \\sim C17 \\sim C6A \\sim C7A \\sim
C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C7) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(H7AC)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C18(H18), C5(H5), C15(H15), C5A(H5A), C15A(H15A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C16A(H16D,H16E,H16F),
 C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.61006(2) 0.51493(2) 0.36115(2) 0.06069(11) Uani 1 1 d . . . . .
P1 P 0.55460(9) 0.6906(2) 0.41989(10) 0.0832(6) Uani 1 1 d D . . . .
C1 C 0.5939(4) 0.1655(8) 0.3856(4) 0.122(3) Uani 1 1 d . . . . .
H1A H 0.565976 0.169425 0.348513 0.183 Uiso 1 1 calc R U . . .
H1B H 0.585282 0.095922 0.405923 0.183 Uiso 1 1 calc R U . . .
H1C H 0.630586 0.152100 0.383249 0.183 Uiso 1 1 calc R U . . .
N1 N 0.5939(3) 0.2894(6) 0.4157(3) 0.0778(17) Uani 1 1 d . . . . .
P2 P 0.67031(10) 0.3410(2) 0.30843(9) 0.0858(6) Uani 1 1 d D . . . .
N2 N 0.5552(2) 0.5343(6) 0.4140(3) 0.0782(17) Uani 1 1 d . . . . .
C2 C 0.6353(4) 0.2754(9) 0.4718(4) 0.123(4) Uani 1 1 d . . . . .
H2A H 0.672176 0.264346 0.469659 0.185 Uiso 1 1 calc R U . . .
H2B H 0.626056 0.201803 0.489494 0.185 Uiso 1 1 calc R U . . .
H2C H 0.635068 0.350829 0.493333 0.185 Uiso 1 1 calc R U . . .
N3 N 0.5334(3) 0.3758(6) 0.2947(3) 0.091(2) Uani 1 1 d . . . . .
C3 C 0.5373(4) 0.3081(8) 0.4183(4) 0.110(3) Uani 1 1 d . . . . .
H3A H 0.530187 0.242090 0.441822 0.132 Uiso 1 1 calc R U . . .
H3B H 0.509154 0.299309 0.380902 0.132 Uiso 1 1 calc R U . . .
C4 C 0.5314(4) 0.4378(9) 0.4414(5) 0.113(3) Uani 1 1 d . . . . .
H4A H 0.491818 0.456312 0.434146 0.135 Uiso 1 1 calc R U . . .
H4B H 0.551459 0.439402 0.481698 0.135 Uiso 1 1 calc R U . . .
N4 N 0.500000 0.3801(7) 0.250000 0.068(2) Uani 1 2 d S T P . .
N5 N 0.5439(3) 0.6539(6) 0.2858(3) 0.096(2) Uani 1 1 d . . . . .
N6 N 0.500000 0.6519(7) 0.250000 0.066(2) Uani 1 2 d S T P . .
N7 N 0.6647(3) 0.7413(6) 0.3462(3) 0.0881(19) Uani 1 1 d . . . . .
N8 N 0.6632(3) 0.4983(5) 0.3067(3) 0.0830(18) Uani 1 1 d . . . . .
C8 C 0.5768(4) 0.7303(9) 0.4966(4) 0.107(3) Uani 1 1 d . . . . .
H8 H 0.549106 0.692716 0.510948 0.129 Uiso 1 1 calc R U . . .
N9 N 0.6909(3) 0.5120(6) 0.4411(3) 0.085(2) Uani 1 1 d . . . . .
C9 C 0.6322(5) 0.6738(12) 0.5276(4) 0.153(5) Uani 1 1 d . . . . .
H9A H 0.630139 0.582290 0.523061 0.230 Uiso 1 1 calc R U . . .
H9B H 0.642942 0.694640 0.566725 0.230 Uiso 1 1 calc R U . . .
H9C H 0.659833 0.707494 0.513401 0.230 Uiso 1 1 calc R U . . .
C10 C 0.5766(5) 0.8747(10) 0.5044(5) 0.174(5) Uani 1 1 d . . . . .
H10A H 0.604176 0.913311 0.491331 0.261 Uiso 1 1 calc R U . . .
H10B H 0.585825 0.894076 0.543475 0.261 Uiso 1 1 calc R U . . .
H10C H 0.539798 0.908090 0.483331 0.261 Uiso 1 1 calc R U . . .
N10 N 0.7325(3) 0.5046(6) 0.4790(3) 0.094(2) Uani 1 1 d . . . . .
N11 N 0.7711(5) 0.4969(9) 0.5169(5) 0.186(5) Uani 1 1 d . . . . .
C11 C 0.6350(4) 0.8659(8) 0.3462(4) 0.127(4) Uani 1 1 d . . . . .
H11A H 0.656009 0.934937 0.338008 0.190 Uiso 1 1 calc R U . . .
H11B H 0.632368 0.879323 0.382483 0.190 Uiso 1 1 calc R U . . .
H11C H 0.597723 0.863154 0.318229 0.190 Uiso 1 1 calc R U . . .
C12 C 0.7208(4) 0.7500(9) 0.3883(4) 0.136(4) Uani 1 1 d . . . . .
H12A H 0.717959 0.765908 0.424277 0.204 Uiso 1 1 calc R U . . .
H12B H 0.741107 0.818940 0.379000 0.204 Uiso 1 1 calc R U . . .
H12C H 0.740640 0.670786 0.389490 0.204 Uiso 1 1 calc R U . . .
C13 C 0.6661(4) 0.7254(9) 0.2900(4) 0.120(3) Uani 1 1 d . . . . .
H13A H 0.689241 0.792484 0.282866 0.144 Uiso 1 1 calc R U . . .
H13B H 0.628047 0.734240 0.262785 0.144 Uiso 1 1 calc R U . . .
C14 C 0.6896(4) 0.5961(10) 0.2828(4) 0.122(3) Uani 1 1 d . . . . .
H14A H 0.681363 0.579031 0.243243 0.146 Uiso 1 1 calc R U . . .
H14B H 0.730285 0.595049 0.301841 0.146 Uiso 1 1 calc R U . . .
C18 C 0.7471(4) 0.2984(11) 0.3313(5) 0.118(3) Uani 1 1 d . . . . .
H18 H 0.761829 0.323247 0.301975 0.141 Uiso 1 1 calc R U . . .
C19 C 0.7797(4) 0.3595(15) 0.3830(5) 0.191(6) Uani 1 1 d . . . . .
H19A H 0.815342 0.386638 0.381281 0.287 Uiso 1 1 calc R U . . .
H19B H 0.786126 0.300058 0.413390 0.287 Uiso 1 1 calc R U . . .
H19C H 0.759459 0.432735 0.388866 0.287 Uiso 1 1 calc R U . . .
C20 C 0.7538(5) 0.1541(13) 0.3409(6) 0.195(6) Uani 1 1 d . . . . .
H20A H 0.748495 0.132667 0.375339 0.292 Uiso 1 1 calc R U . . .
H20B H 0.791040 0.128653 0.343141 0.292 Uiso 1 1 calc R U . . .
H20C H 0.726104 0.110117 0.310273 0.292 Uiso 1 1 calc R U . . .
C5 C 0.4806(6) 0.740(2) 0.3741(8) 0.122(6) Uani 0.567(10) 1 d D U P A 1
H5 H 0.469304 0.681002 0.342190 0.147 Uiso 0.567(10) 1 calc R U P A 1
C6 C 0.4397(8) 0.720(2) 0.4028(9) 0.145(6) Uani 0.567(10) 1 d D U P A 1
H6A H 0.450891 0.647375 0.427205 0.217 Uiso 0.567(10) 1 calc R U P A 1
H6B H 0.402711 0.705976 0.375396 0.217 Uiso 0.567(10) 1 calc R U P A 1
H6C H 0.438887 0.795271 0.424548 0.217 Uiso 0.567(10) 1 calc R U P A 1
C7 C 0.4759(8) 0.8703(17) 0.3497(9) 0.125(6) Uani 0.567(10) 1 d D U P A 1
H7A H 0.495654 0.930408 0.378563 0.187 Uiso 0.567(10) 1 calc R U P A 1
H7B H 0.436749 0.894190 0.333720 0.187 Uiso 0.567(10) 1 calc R U P A 1
H7C H 0.492253 0.870774 0.320962 0.187 Uiso 0.567(10) 1 calc R U P A 1
C15 C 0.6275(9) 0.291(2) 0.2340(6) 0.131(6) Uani 0.567(10) 1 d D U P A 1
H15 H 0.596334 0.353156 0.220393 0.158 Uiso 0.567(10) 1 calc R U P A 1
C16 C 0.6010(9) 0.1652(17) 0.2293(8) 0.132(6) Uani 0.567(10) 1 d D U P A 1
H16A H 0.629394 0.102094 0.246993 0.198 Uiso 0.567(10) 1 calc R U P A 1
H16B H 0.582586 0.143759 0.190381 0.198 Uiso 0.567(10) 1 calc R U P A 1
H16C H 0.573565 0.166777 0.247434 0.198 Uiso 0.567(10) 1 calc R U P A 1
C17 C 0.6581(9) 0.3001(19) 0.1957(8) 0.150(6) Uani 0.567(10) 1 d D U P A 1
H17A H 0.632059 0.292771 0.157808 0.225 Uiso 0.567(10) 1 calc R U P A 1
H17B H 0.685374 0.231997 0.203455 0.225 Uiso 0.567(10) 1 calc R U P A 1
H17C H 0.677170 0.381272 0.200611 0.225 Uiso 0.567(10) 1 calc R U P A 1
C5A C 0.4801(6) 0.7455(18) 0.4049(9) 0.076(6) Uani 0.433(10) 1 d D . P A 2
H5A H 0.472502 0.738658 0.439935 0.091 Uiso 0.433(10) 1 calc R U P A 2
C6A C 0.4408(8) 0.655(2) 0.3635(9) 0.117(6) Uani 0.433(10) 1 d D U P A 2
H6AA H 0.456142 0.633201 0.335194 0.176 Uiso 0.433(10) 1 calc R U P A 2
H6AB H 0.404571 0.695255 0.346246 0.176 Uiso 0.433(10) 1 calc R U P A 2
H6AC H 0.436432 0.578464 0.382574 0.176 Uiso 0.433(10) 1 calc R U P A 2
C7A C 0.4721(12) 0.881(2) 0.3871(13) 0.147(7) Uani 0.433(10) 1 d D U P A 2
H7AA H 0.461807 0.930125 0.413952 0.220 Uiso 0.433(10) 1 calc R U P A 2
H7AB H 0.442579 0.887240 0.350964 0.220 Uiso 0.433(10) 1 calc R U P A 2
H7AC H 0.506676 0.914188 0.384904 0.220 Uiso 0.433(10) 1 calc R U P A 2
C15A C 0.6555(14) 0.277(2) 0.2351(7) 0.129(6) Uani 0.433(10) 1 d D U P A 2
H15A H 0.691749 0.284957 0.229484 0.154 Uiso 0.433(10) 1 calc R U P A 2
C16A C 0.6419(15) 0.141(2) 0.2271(12) 0.157(7) Uani 0.433(10) 1 d D U P A 2
H16D H 0.675509 0.091415 0.244870 0.236 Uiso 0.433(10) 1 calc R U P A 2
H16E H 0.627142 0.122087 0.187642 0.236 Uiso 0.433(10) 1 calc R U P A 2
H16F H 0.614118 0.120099 0.243385 0.236 Uiso 0.433(10) 1 calc R U P A 2
C17A C 0.6175(12) 0.364(2) 0.1935(10) 0.144(7) Uani 0.433(10) 1 d D U P A 2
H17D H 0.594750 0.410662 0.210231 0.217 Uiso 0.433(10) 1 calc R U P A 2
H17E H 0.593471 0.315524 0.162131 0.217 Uiso 0.433(10) 1 calc R U P A 2
H17F H 0.639521 0.423612 0.180904 0.217 Uiso 0.433(10) 1 calc R U P A 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
U1 P1 3.008(2) . ?
U1 N1 2.833(6) . ?
U1 P2 2.976(2) . ?
U1 N2 2.258(6) . ?
U1 N3 2.529(6) . ?
U1 N5 2.510(6) . ?
U1 N7 2.827(6) . ?
U1 N8 2.254(7) . ?
U1 N9 2.318(6) . ?
P1 N2 1.637(6) . ?
P1 C8 1.877(9) . ?
P1 C5 1.891(14) . ?
P1 C5A 1.874(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.501(9) . ?
N1 C2 1.447(9) . ?
N1 C3 1.469(9) . ?
P2 N8 1.647(6) . ?
P2 C18 1.872(10) . ?
P2 C15 1.893(14) . ?
P2 C15A 1.891(16) . ?
N2 C4 1.470(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N3 N4 1.153(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.503(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 N6 1.160(6) . ?
N7 C11 1.500(10) . ?
N7 C12 1.446(9) . ?
N7 C13 1.452(11) . ?
N8 C14 1.465(11) . ?
C8 H8 0.9800 . ?
C8 C9 1.465(12) . ?
C8 C10 1.519(13) . ?
N9 N10 1.149(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N10 N11 1.108(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.510(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.431(13) . ?
C18 C20 1.523(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.479(14) . ?
C5 C7 1.478(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.461(14) . ?
C15 C17 1.446(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5A H5A 0.9800 . ?
C5A C6A 1.499(15) . ?
C5A C7A 1.476(16) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.455(16) . ?
C15A C17A 1.466(17) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 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 U1 P1 94.99(13) . . ?
N1 U1 P2 84.40(13) . . ?
P2 U1 P1 177.01(6) . . ?
N2 U1 P1 32.43(16) . . ?
N2 U1 N1 63.61(19) . . ?
N2 U1 P2 147.57(16) . . ?
N2 U1 N3 87.9(2) . . ?
N2 U1 N5 91.2(2) . . ?
N2 U1 N7 116.0(2) . . ?
N2 U1 N9 90.8(2) . . ?
N3 U1 P1 107.48(17) . . ?
N3 U1 N1 69.10(19) . . ?
N3 U1 P2 75.05(17) . . ?
N3 U1 N7 133.1(2) . . ?
N5 U1 P1 74.20(18) . . ?
N5 U1 N1 132.94(19) . . ?
N5 U1 P2 108.34(18) . . ?
N5 U1 N3 71.0(2) . . ?
N5 U1 N7 68.90(19) . . ?
N7 U1 P1 84.02(16) . . ?
N7 U1 N1 157.05(19) . . ?
N7 U1 P2 95.40(16) . . ?
N8 U1 P1 146.91(15) . . ?
N8 U1 N1 117.3(2) . . ?
N8 U1 P2 33.21(15) . . ?
N8 U1 N2 178.6(2) . . ?
N8 U1 N3 91.5(2) . . ?
N8 U1 N5 87.4(2) . . ?
N8 U1 N7 63.6(2) . . ?
N8 U1 N9 90.5(2) . . ?
N9 U1 P1 89.53(17) . . ?
N9 U1 N1 78.1(2) . . ?
N9 U1 P2 87.48(17) . . ?
N9 U1 N3 143.9(2) . . ?
N9 U1 N5 145.1(2) . . ?
N9 U1 N7 79.0(2) . . ?
N2 P1 U1 47.7(2) . . ?
N2 P1 C8 107.8(4) . . ?
N2 P1 C5 104.8(8) . . ?
N2 P1 C5A 109.1(6) . . ?
C8 P1 U1 129.2(3) . . ?
C8 P1 C5 116.5(7) . . ?
C5 P1 U1 113.2(7) . . ?
C5A P1 U1 134.2(6) . . ?
C5A P1 C8 93.0(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C1 N1 U1 115.9(5) . . ?
C2 N1 U1 112.8(5) . . ?
C2 N1 C1 106.6(7) . . ?
C2 N1 C3 110.1(7) . . ?
C3 N1 U1 103.0(4) . . ?
C3 N1 C1 108.3(7) . . ?
N8 P2 U1 48.5(3) . . ?
N8 P2 C18 109.7(5) . . ?
N8 P2 C15 103.1(8) . . ?
N8 P2 C15A 110.1(8) . . ?
C18 P2 U1 130.1(3) . . ?
C18 P2 C15 114.1(8) . . ?
C18 P2 C15A 92.5(10) . . ?
C15 P2 U1 114.6(7) . . ?
C15A P2 U1 135.0(9) . . ?
P1 N2 U1 99.9(3) . . ?
C4 N2 U1 131.7(6) . . ?
C4 N2 P1 128.1(6) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 N3 U1 139.3(6) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.7(7) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 C3 108.3(8) . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N3 N4 N3 175.6(11) . 2_655 ?
N6 N5 U1 141.5(6) . . ?
N5 N6 N5 177.9(10) 2_655 . ?
C11 N7 U1 117.0(5) . . ?
C12 N7 U1 110.5(5) . . ?
C12 N7 C11 107.7(7) . . ?
C12 N7 C13 112.2(8) . . ?
C13 N7 U1 102.8(5) . . ?
C13 N7 C11 106.6(7) . . ?
P2 N8 U1 98.3(3) . . ?
C14 N8 U1 131.4(6) . . ?
C14 N8 P2 129.9(6) . . ?
P1 C8 H8 108.1 . . ?
C9 C8 P1 110.4(6) . . ?
C9 C8 H8 108.1 . . ?
C9 C8 C10 112.0(10) . . ?
C10 C8 P1 109.9(8) . . ?
C10 C8 H8 108.1 . . ?
N10 N9 U1 175.4(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N11 N10 N9 176.9(13) . . ?
N7 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
N7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13A 109.3 . . ?
N7 C13 H13B 109.3 . . ?
N7 C13 C14 111.7(8) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N8 C14 C13 108.3(8) . . ?
N8 C14 H14A 110.0 . . ?
N8 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
P2 C18 H18 109.4 . . ?
C19 C18 P2 112.1(7) . . ?
C19 C18 H18 109.4 . . ?
C19 C18 C20 107.2(11) . . ?
C20 C18 P2 109.2(8) . . ?
C20 C18 H18 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C5 H5 105.8 . . ?
C6 C5 P1 111.7(13) . . ?
C6 C5 H5 105.8 . . ?
C7 C5 P1 115.2(13) . . ?
C7 C5 H5 105.8 . . ?
C7 C5 C6 111.7(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C15 H15 106.0 . . ?
C16 C15 P2 114.2(13) . . ?
C16 C15 H15 106.0 . . ?
C17 C15 P2 113.9(14) . . ?
C17 C15 H15 106.0 . . ?
C17 C15 C16 110.0(14) . . ?
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 . . ?
P1 C5A H5A 107.4 . . ?
C6A C5A P1 108.6(12) . . ?
C6A C5A H5A 107.4 . . ?
C7A C5A P1 111.9(15) . . ?
C7A C5A H5A 107.4 . . ?
C7A C5A C6A 114(2) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
P2 C15A H15A 104.3 . . ?
C16A C15A P2 115.9(18) . . ?
C16A C15A H15A 104.3 . . ?
C16A C15A C17A 116(2) . . ?
C17A C15A P2 110.2(16) . . ?
C17A C15A H15A 104.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
U1 P1 N2 C4 174.2(8) . . . . ?
U1 P1 C8 C9 6.8(10) . . . . ?
U1 P1 C8 C10 130.9(7) . . . . ?
U1 P1 C5 C6 129.9(17) . . . . ?
U1 P1 C5 C7 -101.4(16) . . . . ?
U1 P1 C5A C6A 18(2) . . . . ?
U1 P1 C5A C7A -108.2(16) . . . . ?
U1 N1 C3 C4 -49.7(8) . . . . ?
U1 P2 N8 C14 173.3(9) . . . . ?
U1 P2 C18 C19 1.5(12) . . . . ?
U1 P2 C18 C20 120.1(8) . . . . ?
U1 P2 C15 C16 -98.4(15) . . . . ?
U1 P2 C15 C17 134.1(17) . . . . ?
U1 P2 C15A C16A -110(2) . . . . ?
U1 P2 C15A C17A 25(3) . . . . ?
U1 N2 C4 C3 -13.5(11) . . . . ?
U1 N7 C13 C14 -50.4(8) . . . . ?
U1 N8 C14 C13 -11.8(12) . . . . ?
P1 N2 C4 C3 174.2(7) . . . . ?
C1 N1 C3 C4 -172.9(7) . . . . ?
N1 C3 C4 N2 45.6(10) . . . . ?
P2 N8 C14 C13 177.1(7) . . . . ?
N2 P1 C8 C9 56.2(9) . . . . ?
N2 P1 C8 C10 -179.7(7) . . . . ?
N2 P1 C5 C6 80.0(19) . . . . ?
N2 P1 C5 C7 -151.2(15) . . . . ?
N2 P1 C5A C6A -30.7(19) . . . . ?
N2 P1 C5A C7A -157.1(16) . . . . ?
C2 N1 C3 C4 70.8(9) . . . . ?
N7 C13 C14 N8 45.4(11) . . . . ?
N8 P2 C18 C19 53.2(11) . . . . ?
N8 P2 C18 C20 171.9(8) . . . . ?
N8 P2 C15 C16 -148.5(14) . . . . ?
N8 P2 C15 C17 84.0(19) . . . . ?
N8 P2 C15A C16A -161(2) . . . . ?
N8 P2 C15A C17A -26(3) . . . . ?
C8 P1 N2 U1 -127.2(4) . . . . ?
C8 P1 N2 C4 46.9(8) . . . . ?
C8 P1 C5 C6 -39(2) . . . . ?
C8 P1 C5 C7 89.7(15) . . . . ?
C8 P1 C5A C6A -140.7(17) . . . . ?
C8 P1 C5A C7A 92.9(17) . . . . ?
C11 N7 C13 C14 -174.0(8) . . . . ?
C12 N7 C13 C14 68.3(9) . . . . ?
C18 P2 N8 U1 -126.7(4) . . . . ?
C18 P2 N8 C14 46.5(9) . . . . ?
C18 P2 C15 C16 92.7(15) . . . . ?
C18 P2 C15 C17 -35(2) . . . . ?
C18 P2 C15A C16A 87(2) . . . . ?
C18 P2 C15A C17A -138(2) . . . . ?
C5 P1 N2 U1 108.0(6) . . . . ?
C5 P1 N2 C4 -77.8(9) . . . . ?
C5 P1 C8 C9 173.7(10) . . . . ?
C5 P1 C8 C10 -62.3(11) . . . . ?
C15 P2 N8 U1 111.4(6) . . . . ?
C15 P2 N8 C14 -75.4(10) . . . . ?
C15 P2 C18 C19 168.3(11) . . . . ?
C15 P2 C18 C20 -73.0(11) . . . . ?
C5A P1 N2 U1 133.0(7) . . . . ?
C5A P1 N2 C4 -52.9(10) . . . . ?
C5A P1 C8 C9 167.4(10) . . . . ?
C5A P1 C8 C10 -68.5(10) . . . . ?
C15A P2 N8 U1 133.0(11) . . . . ?
C15A P2 N8 C14 -53.8(14) . . . . ?
C15A P2 C18 C19 165.6(13) . . . . ?
C15A P2 C18 C20 -75.8(12) . . . . ?

_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_lk-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2329977'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        2
_chemical_formula_moiety         'C40 H96 N20 P4 U2'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_chemical_absolute_configuration ?
_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'
P P 0.1023 0.0942 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5761(6)
_cell_length_b                   27.7942(16)
_cell_length_c                   10.3688(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3048.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7367.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5323
_reflns_number_total             5570
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      0.895
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0406
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.995(6)
 0.005(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C18(H18), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C4(H4A,H4B), C14(H14A,H14B)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C19(H19A,H19B,
 H19C), C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C2(H2A,H2B,
 H2C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,
 H9C)
;
_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
U1 U 0.41798(2) 0.38930(2) 0.64249(2) 0.02022(5) Uani 1 1 d . . . . .
P1 P 0.62369(12) 0.35490(5) 0.81540(14) 0.0273(3) Uani 1 1 d . . . . .
P2 P 0.20464(12) 0.40899(5) 0.46526(14) 0.0242(3) Uani 1 1 d . . . . .
N10 N 0.4496(4) 0.46260(15) 0.7784(5) 0.0318(11) Uani 1 1 d . . . . .
N11 N 0.5000 0.5000 0.7761(6) 0.0249(14) Uani 1 2 d S T P . .
N2 N 0.6222(3) 0.36687(14) 0.6589(4) 0.0263(9) Uani 1 1 d . . . . .
N3 N 0.2672(4) 0.38618(15) 0.8714(4) 0.0308(9) Uani 1 1 d . . . . .
N9 N 0.5000 0.5000 0.5012(6) 0.0217(13) Uani 1 2 d S T P . .
N1 N 0.5301(4) 0.35297(15) 0.4168(4) 0.0289(10) Uani 1 1 d . . . . .
N8 N 0.4918(4) 0.45796(15) 0.4990(4) 0.0296(11) Uani 1 1 d . . . . .
N5 N 0.3614(4) 0.30837(14) 0.6582(5) 0.0350(11) Uani 1 1 d . . . . .
N4 N 0.2130(3) 0.41126(15) 0.6250(4) 0.0285(10) Uani 1 1 d . . . . .
C3 C 0.6644(5) 0.3662(2) 0.4303(5) 0.0298(12) Uani 1 1 d . . . . .
H3A H 0.6741 0.4013 0.4179 0.036 Uiso 1 1 calc R U . . .
H3B H 0.7145 0.3497 0.3629 0.036 Uiso 1 1 calc R U . . .
N6 N 0.3408(4) 0.26899(16) 0.6984(5) 0.0331(11) Uani 1 1 d . . . . .
C5 C 0.7669(5) 0.3839(2) 0.8836(5) 0.0346(13) Uani 1 1 d . . . . .
H5 H 0.8429 0.3680 0.8455 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1554(5) 0.46948(18) 0.4030(5) 0.0308(13) Uani 1 1 d . . . . .
H15 H 0.0630 0.4680 0.3833 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1708(5) 0.42384(19) 0.8491(6) 0.0357(13) Uani 1 1 d . . . . .
H13A H 0.2108 0.4560 0.8554 0.043 Uiso 1 1 calc R U . . .
H13B H 0.1048 0.4217 0.9166 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3335(5) 0.3972(2) 0.9920(5) 0.0467(16) Uani 1 1 d . . . . .
H12A H 0.3906 0.3707 1.0138 0.070 Uiso 1 1 calc R U . . .
H12B H 0.2717 0.4015 1.0615 0.070 Uiso 1 1 calc R U . . .
H12C H 0.3826 0.4269 0.9814 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1755(5) 0.50907(18) 0.5009(6) 0.0342(14) Uani 1 1 d . . . . .
H17A H 0.1174 0.5045 0.5736 0.051 Uiso 1 1 calc R U . . .
H17B H 0.1591 0.5403 0.4605 0.051 Uiso 1 1 calc R U . . .
H17C H 0.2629 0.5081 0.5321 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7139(5) 0.3522(2) 0.5625(5) 0.0379(14) Uani 1 1 d . . . . .
H4A H 0.7271 0.3170 0.5667 0.045 Uiso 1 1 calc R U . . .
H4B H 0.7959 0.3683 0.5788 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7709(5) 0.43678(19) 0.8479(6) 0.0445(15) Uani 1 1 d . . . . .
H6A H 0.7657 0.4401 0.7540 0.067 Uiso 1 1 calc R U . . .
H6B H 0.8502 0.4509 0.8787 0.067 Uiso 1 1 calc R U . . .
H6C H 0.6994 0.4534 0.8880 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0512(6) 0.3678(2) 0.2750(6) 0.0527(19) Uani 1 1 d . . . . .
H19A H 0.1288 0.3548 0.2370 0.079 Uiso 1 1 calc R U . . .
H19B H 0.0349 0.4000 0.2398 0.079 Uiso 1 1 calc R U . . .
H19C H -0.0200 0.3466 0.2545 0.079 Uiso 1 1 calc R U . . .
C1 C 0.4842(5) 0.3710(2) 0.2920(5) 0.0417(15) Uani 1 1 d . . . . .
H1A H 0.3968 0.3604 0.2786 0.063 Uiso 1 1 calc R U . . .
H1B H 0.5377 0.3584 0.2226 0.063 Uiso 1 1 calc R U . . .
H1C H 0.4874 0.4063 0.2916 0.063 Uiso 1 1 calc R U . . .
N7 N 0.3204(5) 0.23097(17) 0.7364(7) 0.0596(17) Uani 1 1 d . . . . .
C18 C 0.0665(5) 0.37116(19) 0.4212(6) 0.0359(13) Uani 1 1 d . . . . .
H18 H -0.0114 0.3864 0.4578 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0804(6) 0.32117(18) 0.4793(6) 0.0539(17) Uani 1 1 d . . . . .
H20A H 0.0026 0.3028 0.4646 0.081 Uiso 1 1 calc R U . . .
H20B H 0.0958 0.3239 0.5722 0.081 Uiso 1 1 calc R U . . .
H20C H 0.1516 0.3046 0.4384 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2039(5) 0.33941(19) 0.8881(6) 0.0460(17) Uani 1 1 d . . . . .
H11A H 0.1612 0.3305 0.8077 0.069 Uiso 1 1 calc R U . . .
H11B H 0.1416 0.3418 0.9577 0.069 Uiso 1 1 calc R U . . .
H11C H 0.2669 0.3148 0.9099 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1110(5) 0.4182(2) 0.7185(5) 0.0380(14) Uani 1 1 d . . . . .
H14A H 0.0535 0.3901 0.7180 0.046 Uiso 1 1 calc R U . . .
H14B H 0.0614 0.4472 0.6964 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6505(5) 0.28878(19) 0.8329(6) 0.0389(15) Uani 1 1 d . . . . .
H8 H 0.6083 0.2735 0.7570 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5164(6) 0.29962(19) 0.4132(6) 0.0427(15) Uani 1 1 d . . . . .
H2A H 0.5473 0.2859 0.4944 0.064 Uiso 1 1 calc R U . . .
H2B H 0.5658 0.2866 0.3412 0.064 Uiso 1 1 calc R U . . .
H2C H 0.4271 0.2912 0.4017 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2248(6) 0.4812(2) 0.2776(6) 0.0512(17) Uani 1 1 d . . . . .
H16A H 0.3161 0.4822 0.2939 0.077 Uiso 1 1 calc R U . . .
H16B H 0.1965 0.5126 0.2454 0.077 Uiso 1 1 calc R U . . .
H16C H 0.2064 0.4564 0.2133 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5813(6) 0.2699(2) 0.9516(6) 0.0577(18) Uani 1 1 d . . . . .
H10A H 0.6255 0.2805 1.0296 0.087 Uiso 1 1 calc R U . . .
H10B H 0.5791 0.2346 0.9490 0.087 Uiso 1 1 calc R U . . .
H10C H 0.4946 0.2824 0.9523 0.087 Uiso 1 1 calc R U . . .
C7 C 0.7725(6) 0.3778(2) 1.0305(6) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.6951 0.3907 1.0692 0.087 Uiso 1 1 calc R U . . .
H7B H 0.8459 0.3951 1.0646 0.087 Uiso 1 1 calc R U . . .
H7C H 0.7799 0.3435 1.0516 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7876(5) 0.2711(2) 0.8304(7) 0.0547(19) Uani 1 1 d . . . . .
H9A H 0.8275 0.2809 0.7492 0.082 Uiso 1 1 calc R U . . .
H9B H 0.7890 0.2359 0.8375 0.082 Uiso 1 1 calc R U . . .
H9C H 0.8340 0.2852 0.9030 0.082 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
U1 P1 2.9770(13) . ?
U1 P2 2.9610(13) . ?
U1 N10 2.500(4) . ?
U1 N2 2.255(4) . ?
U1 N3 2.861(4) . ?
U1 N1 2.811(4) . ?
U1 N8 2.543(4) . ?
U1 N5 2.333(4) . ?
U1 N4 2.259(4) . ?
P1 N2 1.656(4) . ?
P1 C5 1.857(5) . ?
P1 C8 1.868(5) . ?
P2 N4 1.660(5) . ?
P2 C15 1.874(5) . ?
P2 C18 1.857(5) . ?
N10 N11 1.168(4) . ?
N11 N10 1.168(4) 2_665 ?
N2 C4 1.451(6) . ?
N3 C13 1.479(6) . ?
N3 C12 1.467(7) . ?
N3 C11 1.472(6) . ?
N9 N8 1.172(4) . ?
N9 N8 1.172(4) 2_665 ?
N1 C3 1.473(6) . ?
N1 C1 1.471(7) . ?
N1 C2 1.490(6) . ?
N5 N6 1.191(6) . ?
N4 C14 1.463(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(8) . ?
N6 N7 1.148(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.515(7) . ?
C5 C7 1.534(8) . ?
C15 H15 1.0000 . ?
C15 C17 1.512(7) . ?
C15 C16 1.528(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.528(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C20 1.521(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C10 1.525(8) . ?
C8 C9 1.531(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
P2 U1 P1 171.91(4) . . ?
N10 U1 P1 79.88(10) . . ?
N10 U1 P2 107.53(10) . . ?
N10 U1 N3 68.39(13) . . ?
N10 U1 N1 134.86(13) . . ?
N10 U1 N8 71.16(14) . . ?
N2 U1 P1 33.44(11) . . ?
N2 U1 P2 145.90(11) . . ?
N2 U1 N10 93.12(14) . . ?
N2 U1 N3 117.58(14) . . ?
N2 U1 N1 63.85(14) . . ?
N2 U1 N8 87.57(14) . . ?
N2 U1 N5 88.51(15) . . ?
N2 U1 N4 179.55(16) . . ?
N3 U1 P1 84.15(9) . . ?
N3 U1 P2 95.49(9) . . ?
N1 U1 P1 94.45(9) . . ?
N1 U1 P2 82.61(9) . . ?
N1 U1 N3 156.20(12) . . ?
N8 U1 P1 111.66(10) . . ?
N8 U1 P2 74.46(10) . . ?
N8 U1 N3 132.80(13) . . ?
N8 U1 N1 69.69(13) . . ?
N5 U1 P1 80.55(12) . . ?
N5 U1 P2 91.50(12) . . ?
N5 U1 N10 141.32(16) . . ?
N5 U1 N3 76.68(15) . . ?
N5 U1 N1 79.65(15) . . ?
N5 U1 N8 147.48(16) . . ?
N4 U1 P1 146.75(11) . . ?
N4 U1 P2 33.82(11) . . ?
N4 U1 N10 87.33(14) . . ?
N4 U1 N3 62.60(14) . . ?
N4 U1 N1 115.80(14) . . ?
N4 U1 N8 92.58(14) . . ?
N4 U1 N5 91.14(15) . . ?
N2 P1 U1 48.59(13) . . ?
N2 P1 C5 107.1(2) . . ?
N2 P1 C8 107.1(3) . . ?
C5 P1 U1 133.31(18) . . ?
C5 P1 C8 105.5(3) . . ?
C8 P1 U1 119.04(19) . . ?
N4 P2 U1 49.24(13) . . ?
N4 P2 C15 108.9(2) . . ?
N4 P2 C18 108.0(2) . . ?
C15 P2 U1 126.23(17) . . ?
C18 P2 U1 130.35(18) . . ?
C18 P2 C15 101.8(2) . . ?
N11 N10 U1 140.8(4) . . ?
N10 N11 N10 177.7(8) . 2_665 ?
P1 N2 U1 97.97(18) . . ?
C4 N2 U1 131.7(3) . . ?
C4 N2 P1 127.8(3) . . ?
C13 N3 U1 103.5(3) . . ?
C12 N3 U1 115.8(3) . . ?
C12 N3 C13 108.3(4) . . ?
C12 N3 C11 107.6(4) . . ?
C11 N3 U1 112.2(3) . . ?
C11 N3 C13 109.3(4) . . ?
N8 N9 N8 177.7(8) 2_665 . ?
C3 N1 U1 103.8(3) . . ?
C3 N1 C2 110.2(4) . . ?
C1 N1 U1 118.1(3) . . ?
C1 N1 C3 108.4(5) . . ?
C1 N1 C2 106.6(5) . . ?
C2 N1 U1 109.7(3) . . ?
N9 N8 U1 139.4(4) . . ?
N6 N5 U1 163.2(4) . . ?
P2 N4 U1 96.94(18) . . ?
C14 N4 U1 133.6(3) . . ?
C14 N4 P2 128.8(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.7(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N7 N6 N5 179.5(7) . . ?
P1 C5 H5 108.2 . . ?
C6 C5 P1 110.6(4) . . ?
C6 C5 H5 108.2 . . ?
C6 C5 C7 110.5(5) . . ?
C7 C5 P1 111.1(4) . . ?
C7 C5 H5 108.2 . . ?
P2 C15 H15 107.7 . . ?
C17 C15 P2 112.5(4) . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 110.4(4) . . ?
C16 C15 P2 110.5(4) . . ?
C16 C15 H15 107.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 C14 110.9(4) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
N2 C4 C3 108.7(4) . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P2 C18 H18 108.4 . . ?
C19 C18 P2 111.2(4) . . ?
C19 C18 H18 108.4 . . ?
C20 C18 P2 110.1(4) . . ?
C20 C18 C19 110.3(5) . . ?
C20 C18 H18 108.4 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C14 C13 107.5(4) . . ?
N4 C14 H14A 110.2 . . ?
N4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
P1 C8 H8 105.9 . . ?
C10 C8 P1 110.1(4) . . ?
C10 C8 H8 105.9 . . ?
C10 C8 C9 111.0(5) . . ?
C9 C8 P1 117.3(4) . . ?
C9 C8 H8 105.9 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
U1 P1 N2 C4 -163.5(5) . . . . ?
U1 P1 C5 C6 4.6(5) . . . . ?
U1 P1 C5 C7 127.7(4) . . . . ?
U1 P1 C8 C10 -95.5(4) . . . . ?
U1 P1 C8 C9 136.4(4) . . . . ?
U1 P2 N4 C14 -171.9(5) . . . . ?
U1 P2 C15 C17 -34.4(5) . . . . ?
U1 P2 C15 C16 89.6(4) . . . . ?
U1 P2 C18 C19 -129.4(4) . . . . ?
U1 P2 C18 C20 -6.8(6) . . . . ?
U1 N2 C4 C3 15.1(7) . . . . ?
U1 N3 C13 C14 49.2(4) . . . . ?
U1 N1 C3 C4 48.8(5) . . . . ?
U1 N4 C14 C13 18.4(7) . . . . ?
P1 N2 C4 C3 172.9(4) . . . . ?
P2 N4 C14 C13 -172.8(4) . . . . ?
N2 P1 C5 C6 53.2(5) . . . . ?
N2 P1 C5 C7 176.2(4) . . . . ?
N2 P1 C8 C10 -147.1(4) . . . . ?
N2 P1 C8 C9 84.8(5) . . . . ?
N3 C13 C14 N4 -47.2(6) . . . . ?
N1 C3 C4 N2 -45.4(6) . . . . ?
N4 P2 C15 C17 18.4(4) . . . . ?
N4 P2 C15 C16 142.4(4) . . . . ?
N4 P2 C18 C19 179.2(4) . . . . ?
N4 P2 C18 C20 -58.1(5) . . . . ?
C5 P1 N2 U1 -133.3(2) . . . . ?
C5 P1 N2 C4 63.2(5) . . . . ?
C5 P1 C8 C10 99.1(4) . . . . ?
C5 P1 C8 C9 -29.1(6) . . . . ?
C15 P2 N4 U1 -122.0(2) . . . . ?
C15 P2 N4 C14 66.2(5) . . . . ?
C15 P2 C18 C19 64.7(5) . . . . ?
C15 P2 C18 C20 -172.7(4) . . . . ?
C12 N3 C13 C14 172.6(4) . . . . ?
C1 N1 C3 C4 175.1(4) . . . . ?
C18 P2 N4 U1 128.2(2) . . . . ?
C18 P2 N4 C14 -43.6(5) . . . . ?
C18 P2 C15 C17 132.3(4) . . . . ?
C18 P2 C15 C16 -103.7(4) . . . . ?
C11 N3 C13 C14 -70.5(5) . . . . ?
C8 P1 N2 U1 113.9(2) . . . . ?
C8 P1 N2 C4 -49.5(5) . . . . ?
C8 P1 C5 C6 167.0(4) . . . . ?
C8 P1 C5 C7 -69.9(5) . . . . ?
C2 N1 C3 C4 -68.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.995(6)
2 0.005(6)

####################################################################### 
# 
# 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_lk2023122503_0m
_database_code_depnum_ccdc_archive 'CCDC 2329976'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H96 N20 P4 U2)'
_chemical_formula_sum            'C80 H192 N40 P8 U4'
_chemical_formula_weight         2914.60
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   24.9458(11)
_cell_length_b                   10.2858(5)
_cell_length_c                   25.3172(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.1580(10)
_cell_angle_gamma                90
_cell_volume                     6058.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0501
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.5279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9616
_reflns_number_total             13966
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         13966
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.021
_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)+(0.0330P)²+15.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C29A \\sim C28-C29
 with sigma of 0.02
 C28-C30A \\sim C28-C30
 with sigma of 0.02
 P3-C28 \\sim P3-C28A
 with sigma of 0.02
 C28-C29A \\sim C28A-C29A
 with sigma of 0.02
 C28-C30A \\sim C28A-C30A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29
 with sigma of 0.02
 C28-C30 \\sim C28A-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C29A \\sim C30A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C28 \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C35(H35), C38(H38), C28(H28), C28A(H28A), C5(H5), C8(H8), C15(H15),
 C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C33(H33A,H33B), C34(H34A,H34B), C3(H3A,H3B),
 C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.13285(2) 0.75201(3) 0.64374(2) 0.03247(8) Uani 1 1 d . . . . .
P3 P 0.06811(9) 0.9311(2) 0.69432(9) 0.0430(5) Uani 1 1 d D . . . .
P4 P 0.19164(8) 0.5719(2) 0.58999(9) 0.0404(5) Uani 1 1 d . . . . .
N12 N 0.0800(3) 0.5235(6) 0.6631(3) 0.0447(16) Uani 1 1 d . . . . .
N13 N 0.0759(2) 0.7716(6) 0.6964(3) 0.0425(15) Uani 1 1 d . . . . .
N14 N 0.1479(3) 0.9766(6) 0.5866(3) 0.0430(16) Uani 1 1 d . . . . .
N15 N 0.1911(2) 0.7330(6) 0.5950(3) 0.0399(15) Uani 1 1 d . . . . .
N16 N 0.2094(3) 0.8978(6) 0.7090(3) 0.0527(18) Uani 1 1 d . . . . .
N17 N 0.250000 0.8947(8) 0.750000 0.038(2) Uani 1 2 d S T P . .
N18 N 0.2005(3) 0.6165(6) 0.7217(3) 0.0486(17) Uani 1 1 d . . . . .
N19 N 0.250000 0.6187(8) 0.750000 0.040(2) Uani 1 2 d S T P . .
N20 N 0.0528(2) 0.7437(6) 0.5618(3) 0.0429(15) Uani 1 1 d . . . . .
N21 N 0.0114(3) 0.7325(6) 0.5201(3) 0.0479(17) Uani 1 1 d . . . . .
C21 C 0.1107(4) 0.4003(7) 0.6640(4) 0.061(3) Uani 1 1 d . . . . .
H21A H 0.149933 0.406469 0.691738 0.091 Uiso 1 1 calc R U . . .
H21B H 0.111991 0.383807 0.626328 0.091 Uiso 1 1 calc R U . . .
H21C H 0.090474 0.328793 0.674400 0.091 Uiso 1 1 calc R U . . .
N22 N -0.0281(4) 0.7211(9) 0.4804(4) 0.102(4) Uani 1 1 d . . . . .
C22 C 0.0217(3) 0.5099(8) 0.6201(4) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.024344 0.492683 0.583082 0.084 Uiso 1 1 calc R U . . .
H22B H 0.000101 0.590495 0.618280 0.084 Uiso 1 1 calc R U . . .
H22C H 0.001819 0.437578 0.630443 0.084 Uiso 1 1 calc R U . . .
C23 C 0.0767(4) 0.5447(8) 0.7190(4) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.115815 0.538891 0.748134 0.068 Uiso 1 1 calc R U . . .
H23B H 0.053024 0.475330 0.726679 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0510(4) 0.6757(8) 0.7235(4) 0.056(2) Uani 1 1 d . . . . .
H24A H 0.008729 0.673221 0.704224 0.067 Uiso 1 1 calc R U . . .
H24B H 0.059988 0.698679 0.763712 0.067 Uiso 1 1 calc R U . . .
C25 C -0.0093(3) 0.9730(8) 0.6651(4) 0.055(2) Uani 1 1 d . . . . .
H25 H -0.024492 0.966905 0.696529 0.066 Uiso 1 1 calc R U . . .
C26 C -0.0442(4) 0.8831(11) 0.6185(4) 0.089(4) Uani 1 1 d . . . . .
H26A H -0.041122 0.794145 0.633097 0.133 Uiso 1 1 calc R U . . .
H26B H -0.029621 0.886238 0.587347 0.133 Uiso 1 1 calc R U . . .
H26C H -0.084522 0.910506 0.604611 0.133 Uiso 1 1 calc R U . . .
C27 C -0.0177(4) 1.1108(10) 0.6432(6) 0.103(4) Uani 1 1 d . . . . .
H27A H -0.003730 1.118816 0.611824 0.155 Uiso 1 1 calc R U . . .
H27B H 0.003781 1.170294 0.673746 0.155 Uiso 1 1 calc R U . . .
H27C H -0.058682 1.132777 0.629878 0.155 Uiso 1 1 calc R U . . .
C31 C 0.1450(3) 1.1034(7) 0.6141(4) 0.054(2) Uani 1 1 d . . . . .
H31A H 0.107050 1.113239 0.616763 0.081 Uiso 1 1 calc R U . . .
H31B H 0.151569 1.174482 0.591328 0.081 Uiso 1 1 calc R U . . .
H31C H 0.174646 1.105682 0.652115 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1074(3) 0.9818(8) 0.5285(3) 0.057(2) Uani 1 1 d . . . . .
H32A H 0.068654 0.998216 0.528402 0.085 Uiso 1 1 calc R U . . .
H32B H 0.107844 0.898696 0.509721 0.085 Uiso 1 1 calc R U . . .
H32C H 0.118364 1.051911 0.508224 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2069(3) 0.9626(8) 0.5874(4) 0.053(2) Uani 1 1 d . . . . .
H33A H 0.234445 0.978047 0.626305 0.064 Uiso 1 1 calc R U . . .
H33B H 0.213799 1.029114 0.562309 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2173(4) 0.8276(8) 0.5678(4) 0.057(2) Uani 1 1 d . . . . .
H34A H 0.199420 0.820809 0.526065 0.068 Uiso 1 1 calc R U . . .
H34B H 0.259012 0.810996 0.579154 0.068 Uiso 1 1 calc R U . . .
C35 C 0.1756(4) 0.5287(8) 0.5159(3) 0.052(2) Uani 1 1 d . . . . .
H35 H 0.206395 0.566767 0.504031 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1182(4) 0.5868(9) 0.4781(4) 0.067(3) Uani 1 1 d . . . . .
H36A H 0.118600 0.680891 0.484303 0.100 Uiso 1 1 calc R U . . .
H36B H 0.087010 0.547324 0.487503 0.100 Uiso 1 1 calc R U . . .
H36C H 0.112209 0.569396 0.438335 0.100 Uiso 1 1 calc R U . . .
C37 C 0.1746(4) 0.3812(9) 0.5060(4) 0.075(3) Uani 1 1 d . . . . .
H37A H 0.144245 0.341688 0.516708 0.113 Uiso 1 1 calc R U . . .
H37B H 0.211852 0.343891 0.529116 0.113 Uiso 1 1 calc R U . . .
H37C H 0.167087 0.363988 0.465899 0.113 Uiso 1 1 calc R U . . .
C38 C 0.2677(3) 0.5173(8) 0.6291(4) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.282409 0.577698 0.662171 0.064 Uiso 1 1 calc R U . . .
C39 C 0.2704(4) 0.3823(9) 0.6556(4) 0.075(3) Uani 1 1 d . . . . .
H39A H 0.258839 0.316398 0.625589 0.113 Uiso 1 1 calc R U . . .
H39B H 0.244437 0.379268 0.676753 0.113 Uiso 1 1 calc R U . . .
H39C H 0.309837 0.364758 0.681323 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3090(4) 0.5315(11) 0.5993(4) 0.085(3) Uani 1 1 d . . . . .
H40A H 0.312886 0.623665 0.591530 0.127 Uiso 1 1 calc R U . . .
H40B H 0.294733 0.483328 0.563473 0.127 Uiso 1 1 calc R U . . .
H40C H 0.346500 0.496839 0.623147 0.127 Uiso 1 1 calc R U . . .
C28 C 0.0860(12) 0.982(2) 0.7703(6) 0.052(4) Uani 0.705(18) 1 d D U P A 1
H28 H 0.057257 0.944025 0.785124 0.063 Uiso 0.705(18) 1 calc R U P A 1
C29 C 0.0858(8) 1.1365(14) 0.7756(6) 0.073(5) Uani 0.705(18) 1 d . U P A 1
H29A H 0.094966 1.160833 0.815301 0.109 Uiso 0.705(18) 1 calc R U P A 1
H29B H 0.047763 1.170133 0.752688 0.109 Uiso 0.705(18) 1 calc R U P A 1
H29C H 0.114699 1.173441 0.761981 0.109 Uiso 0.705(18) 1 calc R U P A 1
C30 C 0.1428(11) 0.941(2) 0.8052(11) 0.079(6) Uani 0.705(18) 1 d . U P A 1
H30A H 0.171163 0.985815 0.793229 0.119 Uiso 0.705(18) 1 calc R U P A 1
H30B H 0.146327 0.846890 0.801400 0.119 Uiso 0.705(18) 1 calc R U P A 1
H30C H 0.149699 0.962285 0.844885 0.119 Uiso 0.705(18) 1 calc R U P A 1
C28A C 0.090(3) 1.003(5) 0.7673(11) 0.050(6) Uani 0.295(18) 1 d D U P A 2
H28A H 0.056659 1.027700 0.778607 0.060 Uiso 0.295(18) 1 calc R U P A 2
C29A C 0.133(2) 1.103(4) 0.7767(16) 0.090(8) Uani 0.295(18) 1 d . U P A 2
H29D H 0.150198 1.121409 0.817358 0.135 Uiso 0.295(18) 1 calc R U P A 2
H29E H 0.114429 1.182452 0.756676 0.135 Uiso 0.295(18) 1 calc R U P A 2
H29F H 0.162287 1.074165 0.762464 0.135 Uiso 0.295(18) 1 calc R U P A 2
C30A C 0.135(3) 0.880(5) 0.811(3) 0.080(12) Uani 0.295(18) 1 d . U P A 2
H30D H 0.166525 0.859936 0.797644 0.120 Uiso 0.295(18) 1 calc R U P A 2
H30E H 0.112948 0.801434 0.810321 0.120 Uiso 0.295(18) 1 calc R U P A 2
H30F H 0.151949 0.912044 0.850495 0.120 Uiso 0.295(18) 1 calc R U P A 2
U1 U 0.35549(2) 0.78612(3) 0.36758(2) 0.03110(8) Uani 1 1 d . . . . .
C1 C 0.4706(3) 1.0181(8) 0.3936(4) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.470324 1.032169 0.431744 0.081 Uiso 1 1 calc R U . . .
H1B H 0.491081 1.089745 0.383586 0.081 Uiso 1 1 calc R U . . .
H1C H 0.490112 0.935881 0.392579 0.081 Uiso 1 1 calc R U . . .
P1 P 0.41218(8) 0.60956(19) 0.31159(9) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.4119(3) 1.0128(6) 0.3532(3) 0.0463(16) Uani 1 1 d . . . . .
N2 N 0.4071(2) 0.7705(6) 0.3116(3) 0.0389(15) Uani 1 1 d . . . . .
C2 C 0.3840(3) 1.1373(7) 0.3566(4) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.342925 1.132258 0.333565 0.075 Uiso 1 1 calc R U . . .
H2B H 0.401704 1.207433 0.342409 0.075 Uiso 1 1 calc R U . . .
H2C H 0.388763 1.154849 0.396097 0.075 Uiso 1 1 calc R U . . .
P2 P 0.29949(8) 0.96352(19) 0.42817(9) 0.0389(5) Uani 1 1 d . . . . .
C3 C 0.4122(3) 1.0005(7) 0.2953(4) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.437627 1.067872 0.289038 0.060 Uiso 1 1 calc R U . . .
H3B H 0.372864 1.015124 0.267545 0.060 Uiso 1 1 calc R U . . .
N3 N 0.3375(3) 0.5554(6) 0.4203(3) 0.0403(15) Uani 1 1 d . . . . .
C4 C 0.4330(4) 0.8668(8) 0.2856(4) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.421439 0.849691 0.244472 0.065 Uiso 1 1 calc R U . . .
H4B H 0.475417 0.862282 0.302900 0.065 Uiso 1 1 calc R U . . .
N4 N 0.3008(2) 0.8042(6) 0.4221(3) 0.0391(15) Uani 1 1 d . . . . .
C5 C 0.4881(3) 0.5650(7) 0.3293(4) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.501255 0.595834 0.298489 0.055 Uiso 1 1 calc R U . . .
N5 N 0.2766(3) 0.6508(6) 0.2992(3) 0.0452(16) Uani 1 1 d . . . . .
C6 C 0.5256(3) 0.6281(9) 0.3856(4) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.520038 0.722532 0.383108 0.102 Uiso 1 1 calc R U . . .
H6B H 0.566134 0.608044 0.393343 0.102 Uiso 1 1 calc R U . . .
H6C H 0.514504 0.593936 0.416357 0.102 Uiso 1 1 calc R U . . .
N6 N 0.250000 0.6528(8) 0.250000 0.035(2) Uani 1 2 d S T P . .
C7 C 0.4957(4) 0.4169(8) 0.3353(4) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.479201 0.385022 0.362579 0.090 Uiso 1 1 calc R U . . .
H7B H 0.536727 0.395422 0.348634 0.090 Uiso 1 1 calc R U . . .
H7C H 0.476018 0.375701 0.298417 0.090 Uiso 1 1 calc R U . . .
N7 N 0.2894(3) 0.9325(6) 0.2931(3) 0.0534(18) Uani 1 1 d . . . . .
C8 C 0.3745(3) 0.5560(8) 0.2367(3) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.341905 0.618374 0.220480 0.058 Uiso 1 1 calc R U . . .
N8 N 0.250000 0.9304(7) 0.250000 0.036(2) Uani 1 2 d S T P . .
N9 N 0.4382(2) 0.7790(6) 0.4477(3) 0.0410(15) Uani 1 1 d . . . . .
C9 C 0.3463(4) 0.4217(9) 0.2324(4) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.376225 0.355086 0.246339 0.104 Uiso 1 1 calc R U . . .
H9B H 0.322746 0.403569 0.192783 0.104 Uiso 1 1 calc R U . . .
H9C H 0.321965 0.420643 0.255331 0.104 Uiso 1 1 calc R U . . .
N10 N 0.4811(3) 0.7504(6) 0.4846(3) 0.0517(18) Uani 1 1 d . . . . .
C10 C 0.4084(4) 0.5637(10) 0.1982(4) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.428327 0.647443 0.203485 0.100 Uiso 1 1 calc R U . . .
H10B H 0.382225 0.555476 0.158718 0.100 Uiso 1 1 calc R U . . .
H10C H 0.436615 0.493004 0.207276 0.100 Uiso 1 1 calc R U . . .
C11 C 0.3359(4) 0.4325(7) 0.3893(4) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.306981 0.439364 0.350970 0.082 Uiso 1 1 calc R U . . .
H11B H 0.325921 0.360470 0.409333 0.082 Uiso 1 1 calc R U . . .
H11C H 0.373703 0.416515 0.386964 0.082 Uiso 1 1 calc R U . . .
N11 N 0.5214(4) 0.7182(9) 0.5210(4) 0.112(4) Uani 1 1 d . . . . .
C12 C 0.3805(3) 0.5389(8) 0.4768(3) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.417040 0.512251 0.473756 0.082 Uiso 1 1 calc R U . . .
H12B H 0.367732 0.471974 0.497145 0.082 Uiso 1 1 calc R U . . .
H12C H 0.385845 0.621310 0.497456 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2809(3) 0.5754(8) 0.4246(4) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.273847 0.505894 0.448412 0.058 Uiso 1 1 calc R U . . .
H13B H 0.250727 0.569080 0.386439 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2767(3) 0.7059(7) 0.4500(4) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.236080 0.726418 0.443662 0.059 Uiso 1 1 calc R U . . .
H14B H 0.298672 0.705033 0.491294 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3227(3) 0.9996(8) 0.5050(3) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.295696 0.954429 0.520061 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3827(4) 0.9467(11) 0.5363(4) 0.085(3) Uani 1 1 d . . . . .
H16A H 0.383169 0.852880 0.529621 0.127 Uiso 1 1 calc R U . . .
H16B H 0.393629 0.962961 0.576965 0.127 Uiso 1 1 calc R U . . .
H16C H 0.410097 0.989979 0.522438 0.127 Uiso 1 1 calc R U . . .
C17 C 0.3199(5) 1.1458(10) 0.5158(5) 0.092(4) Uani 1 1 d . . . . .
H17A H 0.346116 1.192367 0.501465 0.138 Uiso 1 1 calc R U . . .
H17B H 0.331120 1.161465 0.556532 0.138 Uiso 1 1 calc R U . . .
H17C H 0.280534 1.177061 0.496176 0.138 Uiso 1 1 calc R U . . .
C18 C 0.2220(3) 1.0166(7) 0.4018(4) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.209365 1.020229 0.435073 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1835(3) 0.9248(9) 0.3599(4) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.198293 0.909861 0.329402 0.106 Uiso 1 1 calc R U . . .
H19B H 0.144778 0.961758 0.344028 0.106 Uiso 1 1 calc R U . . .
H19C H 0.182135 0.842055 0.378577 0.106 Uiso 1 1 calc R U . . .
C20 C 0.2163(4) 1.1517(9) 0.3768(5) 0.091(4) Uani 1 1 d . . . . .
H20A H 0.236219 1.214082 0.406753 0.136 Uiso 1 1 calc R U . . .
H20B H 0.175595 1.175055 0.359876 0.136 Uiso 1 1 calc R U . . .
H20C H 0.233583 1.153529 0.347639 0.136 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
U2 P3 3.022(2) . ?
U2 P4 2.980(2) . ?
U2 N12 2.824(6) . ?
U2 N13 2.280(6) . ?
U2 N14 2.821(6) . ?
U2 N15 2.228(6) . ?
U2 N16 2.519(6) . ?
U2 N18 2.506(6) . ?
U2 N20 2.304(6) . ?
P3 N13 1.651(6) . ?
P3 C25 1.852(8) . ?
P3 C28 1.886(11) . ?
P3 C28A 1.879(17) . ?
P4 N15 1.663(6) . ?
P4 C35 1.826(8) . ?
P4 C38 1.881(7) . ?
N12 C21 1.476(9) . ?
N12 C22 1.476(9) . ?
N12 C23 1.462(10) . ?
N13 C24 1.461(9) . ?
N14 C31 1.491(10) . ?
N14 C32 1.455(9) . ?
N14 C33 1.471(9) . ?
N15 C34 1.474(9) . ?
N16 N17 1.160(6) . ?
N18 N19 1.184(6) . ?
N20 N21 1.186(8) . ?
N21 N22 1.131(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.504(12) . ?
C25 C27 1.509(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.528(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C36 1.528(11) . ?
C35 C37 1.536(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.533(11) . ?
C38 C40 1.488(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.59(3) . ?
C28 C30 1.44(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28A H28A 1.0000 . ?
C28A C29A 1.44(6) . ?
C28A C30A 1.79(8) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
U1 P1 2.959(2) . ?
U1 N1 2.814(6) . ?
U1 N2 2.238(6) . ?
U1 P2 3.030(2) . ?
U1 N3 2.838(6) . ?
U1 N4 2.273(6) . ?
U1 N5 2.520(6) . ?
U1 N7 2.510(6) . ?
U1 N9 2.313(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1 1.454(9) . ?
P1 N2 1.660(6) . ?
P1 C5 1.841(7) . ?
P1 C8 1.870(8) . ?
N1 C2 1.474(9) . ?
N1 C3 1.476(10) . ?
N2 C4 1.463(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
P2 N4 1.647(6) . ?
P2 C15 1.857(8) . ?
P2 C18 1.884(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(11) . ?
N3 C11 1.481(9) . ?
N3 C12 1.455(9) . ?
N3 C13 1.469(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 C14 1.479(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.539(11) . ?
C5 C7 1.535(10) . ?
N5 N6 1.180(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N7 N8 1.175(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.537(11) . ?
C8 C10 1.505(10) . ?
N9 N10 1.177(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 N11 1.140(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.507(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.520(11) . ?
C15 C17 1.534(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.484(11) . ?
C18 C20 1.513(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
P4 U2 P3 177.43(5) . . ?
N12 U2 P3 94.56(14) . . ?
N12 U2 P4 84.22(14) . . ?
N13 U2 P3 32.64(16) . . ?
N13 U2 P4 146.61(16) . . ?
N13 U2 N12 62.8(2) . . ?
N13 U2 N14 117.0(2) . . ?
N13 U2 N16 92.8(2) . . ?
N13 U2 N18 88.4(2) . . ?
N13 U2 N20 90.5(2) . . ?
N14 U2 P3 84.74(14) . . ?
N14 U2 P4 95.54(14) . . ?
N14 U2 N12 158.07(18) . . ?
N15 U2 P3 147.45(16) . . ?
N15 U2 P4 33.46(16) . . ?
N15 U2 N12 117.5(2) . . ?
N15 U2 N13 178.0(2) . . ?
N15 U2 N14 63.5(2) . . ?
N15 U2 N16 85.7(2) . . ?
N15 U2 N18 90.0(2) . . ?
N15 U2 N20 91.4(2) . . ?
N16 U2 P3 75.74(16) . . ?
N16 U2 P4 106.75(16) . . ?
N16 U2 N12 132.3(2) . . ?
N16 U2 N14 68.8(2) . . ?
N18 U2 P3 108.43(17) . . ?
N18 U2 P4 73.22(17) . . ?
N18 U2 N12 67.91(19) . . ?
N18 U2 N14 133.05(19) . . ?
N18 U2 N16 71.3(2) . . ?
N20 U2 P3 88.95(16) . . ?
N20 U2 P4 88.61(16) . . ?
N20 U2 N12 79.5(2) . . ?
N20 U2 N14 78.6(2) . . ?
N20 U2 N16 144.9(2) . . ?
N20 U2 N18 143.8(2) . . ?
N13 P3 U2 48.1(2) . . ?
N13 P3 C25 109.8(4) . . ?
N13 P3 C28 105.2(7) . . ?
N13 P3 C28A 111.7(17) . . ?
C25 P3 U2 127.7(3) . . ?
C25 P3 C28 99.9(9) . . ?
C25 P3 C28A 101(2) . . ?
C28 P3 U2 129.5(8) . . ?
C28A P3 U2 130.4(19) . . ?
N15 P4 U2 47.6(2) . . ?
N15 P4 C35 108.4(4) . . ?
N15 P4 C38 107.0(4) . . ?
C35 P4 U2 131.2(3) . . ?
C35 P4 C38 105.9(4) . . ?
C38 P4 U2 120.9(3) . . ?
C21 N12 U2 116.4(5) . . ?
C22 N12 U2 110.4(4) . . ?
C22 N12 C21 107.3(7) . . ?
C23 N12 U2 103.6(5) . . ?
C23 N12 C21 108.9(7) . . ?
C23 N12 C22 110.1(6) . . ?
P3 N13 U2 99.2(3) . . ?
C24 N13 U2 132.4(5) . . ?
C24 N13 P3 128.3(5) . . ?
C31 N14 U2 116.1(5) . . ?
C32 N14 U2 112.1(5) . . ?
C32 N14 C31 107.8(6) . . ?
C32 N14 C33 110.1(7) . . ?
C33 N14 U2 103.4(4) . . ?
C33 N14 C31 107.2(6) . . ?
P4 N15 U2 98.9(3) . . ?
C34 N15 U2 133.5(5) . . ?
C34 N15 P4 127.2(5) . . ?
N17 N16 U2 141.3(6) . . ?
N16 N17 N16 176.8(11) . 2_556 ?
N19 N18 U2 136.4(6) . . ?
N18 N19 N18 177.8(11) . 2_556 ?
N21 N20 U2 176.5(6) . . ?
N22 N21 N20 179.6(11) . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 C23 H23A 109.2 . . ?
N12 C23 H23B 109.2 . . ?
N12 C23 C24 112.2(7) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
N13 C24 C23 107.6(7) . . ?
N13 C24 H24A 110.2 . . ?
N13 C24 H24B 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
P3 C25 H25 107.9 . . ?
C26 C25 P3 113.3(6) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 109.0(9) . . ?
C27 C25 P3 110.6(6) . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N14 C31 H31A 109.5 . . ?
N14 C31 H31B 109.5 . . ?
N14 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N14 C32 H32A 109.5 . . ?
N14 C32 H32B 109.5 . . ?
N14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 H33A 109.3 . . ?
N14 C33 H33B 109.3 . . ?
N14 C33 C34 111.8(7) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N15 C34 C33 107.0(7) . . ?
N15 C34 H34A 110.3 . . ?
N15 C34 H34B 110.3 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
P4 C35 H35 107.9 . . ?
C36 C35 P4 110.9(6) . . ?
C36 C35 H35 107.9 . . ?
C36 C35 C37 109.1(7) . . ?
C37 C35 P4 113.1(6) . . ?
C37 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P4 C38 H38 104.6 . . ?
C39 C38 P4 112.2(6) . . ?
C39 C38 H38 104.6 . . ?
C40 C38 P4 117.1(6) . . ?
C40 C38 H38 104.6 . . ?
C40 C38 C39 112.4(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P3 C28 H28 109.6 . . ?
C29 C28 P3 110.8(12) . . ?
C29 C28 H28 109.6 . . ?
C30 C28 P3 111.3(16) . . ?
C30 C28 H28 109.6 . . ?
C30 C28 C29 105.9(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C28A H28A 114.1 . . ?
C29A C28A P3 112(3) . . ?
C29A C28A H28A 114.1 . . ?
C29A C28A C30A 98(4) . . ?
C30A C28A P3 103(3) . . ?
C30A C28A H28A 114.1 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
P1 U1 P2 178.36(6) . . ?
N1 U1 P1 95.69(14) . . ?
N1 U1 P2 84.81(14) . . ?
N1 U1 N3 157.75(18) . . ?
N2 U1 P1 33.79(15) . . ?
N2 U1 N1 63.2(2) . . ?
N2 U1 P2 147.09(15) . . ?
N2 U1 N3 117.59(19) . . ?
N2 U1 N4 178.2(2) . . ?
N2 U1 N5 90.5(2) . . ?
N2 U1 N7 86.5(2) . . ?
N2 U1 N9 91.1(2) . . ?
N3 U1 P1 84.05(13) . . ?
N3 U1 P2 94.89(13) . . ?
N4 U1 P1 146.83(16) . . ?
N4 U1 N1 116.6(2) . . ?
N4 U1 P2 32.37(15) . . ?
N4 U1 N3 63.30(19) . . ?
N4 U1 N5 88.4(2) . . ?
N4 U1 N7 91.8(2) . . ?
N4 U1 N9 90.7(2) . . ?
N5 U1 P1 73.80(15) . . ?
N5 U1 N1 132.2(2) . . ?
N5 U1 P2 107.02(15) . . ?
N5 U1 N3 69.17(19) . . ?
N7 U1 P1 107.84(17) . . ?
N7 U1 N1 68.2(2) . . ?
N7 U1 P2 73.80(17) . . ?
N7 U1 N3 133.0(2) . . ?
N7 U1 N5 71.1(2) . . ?
N9 U1 P1 88.36(15) . . ?
N9 U1 N1 79.1(2) . . ?
N9 U1 P2 90.21(15) . . ?
N9 U1 N3 78.7(2) . . ?
N9 U1 N5 144.4(2) . . ?
N9 U1 N7 144.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N2 P1 U1 48.6(2) . . ?
N2 P1 C5 108.7(3) . . ?
N2 P1 C8 106.4(4) . . ?
C5 P1 U1 131.6(3) . . ?
C5 P1 C8 105.7(4) . . ?
C8 P1 U1 121.0(3) . . ?
C1 N1 U1 111.4(5) . . ?
C1 N1 C2 107.7(6) . . ?
C1 N1 C3 109.6(6) . . ?
C2 N1 U1 116.4(5) . . ?
C2 N1 C3 107.7(6) . . ?
C3 N1 U1 103.9(4) . . ?
P1 N2 U1 97.6(3) . . ?
C4 N2 U1 133.2(5) . . ?
C4 N2 P1 129.0(5) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 P2 U1 47.6(2) . . ?
N4 P2 C15 106.7(4) . . ?
N4 P2 C18 107.9(3) . . ?
C15 P2 U1 128.7(3) . . ?
C15 P2 C18 101.8(4) . . ?
C18 P2 U1 126.7(3) . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.3(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C11 N3 U1 116.2(5) . . ?
C12 N3 U1 111.9(5) . . ?
C12 N3 C11 106.9(6) . . ?
C12 N3 C13 109.4(6) . . ?
C13 N3 U1 103.7(4) . . ?
C13 N3 C11 108.5(6) . . ?
N2 C4 C3 107.9(6) . . ?
N2 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
P2 N4 U1 100.0(3) . . ?
C14 N4 U1 132.1(5) . . ?
C14 N4 P2 127.7(5) . . ?
P1 C5 H5 109.2 . . ?
C6 C5 P1 110.4(5) . . ?
C6 C5 H5 109.2 . . ?
C7 C5 P1 110.5(5) . . ?
C7 C5 H5 109.2 . . ?
C7 C5 C6 108.4(7) . . ?
N6 N5 U1 135.9(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 N6 N5 178.0(10) 2 . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 N7 U1 142.0(6) . . ?
P1 C8 H8 105.3 . . ?
C9 C8 P1 112.7(6) . . ?
C9 C8 H8 105.3 . . ?
C10 C8 P1 116.6(6) . . ?
C10 C8 H8 105.3 . . ?
C10 C8 C9 110.5(7) . . ?
N7 N8 N7 177.8(10) . 2 ?
N10 N9 U1 166.5(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 N10 N9 177.0(11) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
N3 C13 C14 111.9(6) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N4 C14 C13 107.7(6) . . ?
N4 C14 H14A 110.2 . . ?
N4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
P2 C15 H15 107.9 . . ?
C16 C15 P2 110.5(6) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C17 111.0(8) . . ?
C17 C15 P2 111.4(7) . . ?
C17 C15 H15 107.9 . . ?
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 . . ?
P2 C18 H18 107.9 . . ?
C19 C18 P2 112.6(6) . . ?
C19 C18 H18 107.9 . . ?
C19 C18 C20 110.3(8) . . ?
C20 C18 P2 110.0(6) . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
U2 P3 N13 C24 -178.4(8) . . . . ?
U2 P3 C25 C26 14.8(9) . . . . ?
U2 P3 C25 C27 -107.9(7) . . . . ?
U2 P3 C28 C29 127.0(12) . . . . ?
U2 P3 C28 C30 10(2) . . . . ?
U2 P3 C28A C29A 72(4) . . . . ?
U2 P3 C28A C30A -32(4) . . . . ?
U2 P4 N15 C34 -173.8(8) . . . . ?
U2 P4 C35 C36 -7.4(8) . . . . ?
U2 P4 C35 C37 -130.4(5) . . . . ?
U2 P4 C38 C39 98.8(7) . . . . ?
U2 P4 C38 C40 -129.1(7) . . . . ?
U2 N12 C23 C24 49.8(7) . . . . ?
U2 N13 C24 C23 8.5(10) . . . . ?
U2 N14 C33 C34 48.9(8) . . . . ?
U2 N15 C34 C33 10.6(10) . . . . ?
P3 N13 C24 C23 -173.6(6) . . . . ?
P4 N15 C34 C33 -177.9(6) . . . . ?
N12 C23 C24 N13 -42.7(9) . . . . ?
N13 P3 C25 C26 -36.9(8) . . . . ?
N13 P3 C25 C27 -159.6(7) . . . . ?
N13 P3 C28 C29 174.8(13) . . . . ?
N13 P3 C28 C30 57.3(19) . . . . ?
N13 P3 C28A C29A 125(4) . . . . ?
N13 P3 C28A C30A 21(4) . . . . ?
N14 C33 C34 N15 -43.2(9) . . . . ?
N15 P4 C35 C36 -56.7(7) . . . . ?
N15 P4 C35 C37 -179.7(6) . . . . ?
N15 P4 C38 C39 149.1(7) . . . . ?
N15 P4 C38 C40 -78.8(8) . . . . ?
C21 N12 C23 C24 174.3(7) . . . . ?
C22 N12 C23 C24 -68.3(8) . . . . ?
C25 P3 N13 U2 123.4(4) . . . . ?
C25 P3 N13 C24 -54.9(8) . . . . ?
C25 P3 C28 C29 -71.5(16) . . . . ?
C25 P3 C28 C30 171.0(16) . . . . ?
C25 P3 C28A C29A -118(4) . . . . ?
C25 P3 C28A C30A 138(3) . . . . ?
C31 N14 C33 C34 172.0(7) . . . . ?
C32 N14 C33 C34 -70.9(9) . . . . ?
C35 P4 N15 U2 129.5(3) . . . . ?
C35 P4 N15 C34 -44.3(7) . . . . ?
C35 P4 C38 C39 -95.4(7) . . . . ?
C35 P4 C38 C40 36.7(8) . . . . ?
C38 P4 N15 U2 -116.7(3) . . . . ?
C38 P4 N15 C34 69.5(7) . . . . ?
C38 P4 C35 C36 -171.2(6) . . . . ?
C38 P4 C35 C37 65.8(7) . . . . ?
C28 P3 N13 U2 -129.9(9) . . . . ?
C28 P3 N13 C24 51.7(11) . . . . ?
C28 P3 C25 C26 -147.1(10) . . . . ?
C28 P3 C25 C27 90.2(11) . . . . ?
C28A P3 N13 U2 -125(2) . . . . ?
C28A P3 N13 C24 56(2) . . . . ?
C28A P3 C25 C26 -154.9(18) . . . . ?
C28A P3 C25 C27 82.4(18) . . . . ?
U1 P1 N2 C4 176.0(8) . . . . ?
U1 P1 C5 C6 4.2(8) . . . . ?
U1 P1 C5 C7 124.0(5) . . . . ?
U1 P1 C8 C9 -97.4(6) . . . . ?
U1 P1 C8 C10 133.2(6) . . . . ?
U1 N1 C3 C4 -48.5(7) . . . . ?
U1 N2 C4 C3 -8.4(10) . . . . ?
U1 P2 N4 C14 175.0(8) . . . . ?
U1 P2 C15 C16 10.8(8) . . . . ?
U1 P2 C15 C17 134.7(6) . . . . ?
U1 P2 C18 C19 23.8(8) . . . . ?
U1 P2 C18 C20 -99.7(7) . . . . ?
U1 N3 C13 C14 -49.5(7) . . . . ?
U1 N4 C14 C13 -14.8(10) . . . . ?
C1 N1 C3 C4 70.6(8) . . . . ?
P1 N2 C4 C3 177.0(6) . . . . ?
N1 C3 C4 N2 41.6(9) . . . . ?
N2 P1 C5 C6 54.9(7) . . . . ?
N2 P1 C5 C7 174.7(6) . . . . ?
N2 P1 C8 C9 -148.5(6) . . . . ?
N2 P1 C8 C10 82.1(7) . . . . ?
C2 N1 C3 C4 -172.4(6) . . . . ?
P2 N4 C14 C13 171.8(5) . . . . ?
N3 C13 C14 N4 45.6(9) . . . . ?
N4 P2 C15 C16 59.4(7) . . . . ?
N4 P2 C15 C17 -176.7(6) . . . . ?
N4 P2 C18 C19 -26.2(7) . . . . ?
N4 P2 C18 C20 -149.7(7) . . . . ?
C5 P1 N2 U1 -129.5(3) . . . . ?
C5 P1 N2 C4 46.5(8) . . . . ?
C5 P1 C8 C9 96.0(6) . . . . ?
C5 P1 C8 C10 -33.4(7) . . . . ?
C8 P1 N2 U1 117.1(3) . . . . ?
C8 P1 N2 C4 -66.9(7) . . . . ?
C8 P1 C5 C6 168.8(6) . . . . ?
C8 P1 C5 C7 -71.4(7) . . . . ?
C11 N3 C13 C14 -173.6(7) . . . . ?
C12 N3 C13 C14 70.1(8) . . . . ?
C15 P2 N4 U1 -127.5(3) . . . . ?
C15 P2 N4 C14 47.5(7) . . . . ?
C15 P2 C18 C19 -138.3(7) . . . . ?
C15 P2 C18 C20 98.2(7) . . . . ?
C18 P2 N4 U1 123.7(3) . . . . ?
C18 P2 N4 C14 -61.3(7) . . . . ?
C18 P2 C15 C16 172.3(7) . . . . ?
C18 P2 C15 C17 -63.7(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_lk2023122606_01_a
_database_code_depnum_ccdc_archive 'CCDC 2329975'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H48 N10 P2 U'
_chemical_formula_sum            'C20 H48 N10 P2 U'
_chemical_formula_weight         728.65
_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'
P P 0.1023 0.0942 '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      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                   10.1931(14)
_cell_length_b                   10.6719(10)
_cell_length_c                   14.9477(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.736(4)
_cell_angle_gamma                90
_cell_volume                     1586.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    353.00
_cell_measurement_theta_max      23.323
_cell_measurement_theta_min      2.921
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    5.243
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.6578.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7496
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      353.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1952
_reflns_number_total             3940
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      0.906
_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)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.5000 0.5000 0.5000 0.06676(17) Uani 1 2 d S . P . .
N1 N 0.2559(7) 0.6127(7) 0.4752(7) 0.110(2) Uani 1 1 d . . . . .
C1 C 0.1826(12) 0.5793(15) 0.5511(10) 0.183(5) Uani 1 1 d . . . . .
H1A H 0.1632 0.4912 0.5489 0.275 Uiso 1 1 calc R U . . .
H1B H 0.1001 0.6257 0.5422 0.275 Uiso 1 1 calc R U . . .
H1C H 0.2386 0.6000 0.6097 0.275 Uiso 1 1 calc R U . . .
P1 P 0.6504(3) 0.7226(2) 0.45240(18) 0.0888(7) Uani 1 1 d . . . . .
C2 C 0.1800(13) 0.5777(16) 0.3881(9) 0.187(6) Uani 1 1 d . . . . .
H2A H 0.2117 0.6229 0.3415 0.281 Uiso 1 1 calc R U . . .
H2B H 0.0869 0.5971 0.3841 0.281 Uiso 1 1 calc R U . . .
H2C H 0.1897 0.4894 0.3793 0.281 Uiso 1 1 calc R U . . .
N2 N 0.4943(7) 0.7019(6) 0.4540(5) 0.093(2) Uani 1 1 d . . . . .
C3 C 0.2781(11) 0.7488(10) 0.4896(9) 0.145(5) Uani 1 1 d . U . . .
H3A H 0.3121 0.7666 0.5542 0.174 Uiso 1 1 calc R U . . .
H3B H 0.1945 0.7941 0.4688 0.174 Uiso 1 1 calc R U . . .
N3 N 0.5310(8) 0.5628(8) 0.6520(5) 0.097(2) Uani 1 1 d . . . . .
C4 C 0.3787(12) 0.7876(10) 0.4356(9) 0.147(5) Uani 1 1 d . U . . .
H4A H 0.3371 0.7866 0.3706 0.176 Uiso 1 1 calc R U . . .
H4B H 0.4090 0.8724 0.4522 0.176 Uiso 1 1 calc R U . . .
N4 N 0.5237(9) 0.5999(8) 0.7175(7) 0.110(3) Uani 1 1 d . . . . .
C5 C 0.6677(13) 0.7756(12) 0.3392(8) 0.146(4) Uani 1 1 d . . . . .
H5 H 0.7639 0.7950 0.3509 0.175 Uiso 1 1 calc R U . . .
N5 N 0.5196(14) 0.6355(13) 0.7899(8) 0.214(6) Uani 1 1 d . . . . .
C6 C 0.6076(15) 0.8985(13) 0.3070(9) 0.221(7) Uani 1 1 d . . . . .
H6A H 0.5121 0.8893 0.2854 0.332 Uiso 1 1 calc R U . . .
H6B H 0.6462 0.9285 0.2579 0.332 Uiso 1 1 calc R U . . .
H6C H 0.6255 0.9574 0.3567 0.332 Uiso 1 1 calc R U . . .
C7 C 0.658(2) 0.6788(13) 0.2735(9) 0.247(9) Uani 1 1 d . . . . .
H7A H 0.6339 0.6019 0.2993 0.370 Uiso 1 1 calc R U . . .
H7B H 0.7423 0.6690 0.2564 0.370 Uiso 1 1 calc R U . . .
H7C H 0.5894 0.6999 0.2204 0.370 Uiso 1 1 calc R U . . .
C8 C 0.7191(10) 0.8536(8) 0.5238(7) 0.107(3) Uani 1 1 d . . . . .
H8 H 0.6717 0.9288 0.4961 0.129 Uiso 1 1 calc R U . . .
C9 C 0.8672(10) 0.8726(12) 0.5259(9) 0.186(6) Uani 1 1 d . . . . .
H9A H 0.9182 0.8051 0.5591 0.278 Uiso 1 1 calc R U . . .
H9B H 0.8966 0.9506 0.5556 0.278 Uiso 1 1 calc R U . . .
H9C H 0.8805 0.8741 0.4643 0.278 Uiso 1 1 calc R U . . .
C10 C 0.6938(12) 0.8423(9) 0.6201(7) 0.135(4) Uani 1 1 d . . . . .
H10A H 0.5992 0.8320 0.6165 0.203 Uiso 1 1 calc R U . . .
H10B H 0.7248 0.9168 0.6543 0.203 Uiso 1 1 calc R U . . .
H10C H 0.7414 0.7710 0.6502 0.203 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
U1 N1 2.715(7) 3_666 ?
U1 N1 2.715(7) . ?
U1 P1 2.997(2) 3_666 ?
U1 P1 2.997(2) . ?
U1 N2 2.258(7) 3_666 ?
U1 N2 2.258(7) . ?
U1 N3 2.323(7) 3_666 ?
U1 N3 2.323(7) . ?
N1 C1 1.531(12) . ?
N1 C2 1.411(11) . ?
N1 C3 1.478(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
P1 N2 1.612(7) . ?
P1 C5 1.829(10) . ?
P1 C8 1.804(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N2 C4 1.469(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.497(13) . ?
N3 N4 1.074(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N4 N5 1.156(11) . ?
C5 H5 0.9800 . ?
C5 C6 1.483(14) . ?
C5 C7 1.412(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.517(11) . ?
C8 C10 1.522(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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 U1 N1 180.0 . 3_666 ?
N1 U1 P1 83.22(17) 3_666 . ?
N1 U1 P1 83.22(17) . 3_666 ?
N1 U1 P1 96.78(17) . . ?
N1 U1 P1 96.78(17) 3_666 3_666 ?
P1 U1 P1 180.0 . 3_666 ?
N2 U1 N1 115.2(2) . 3_666 ?
N2 U1 N1 64.8(2) . . ?
N2 U1 N1 64.8(2) 3_666 3_666 ?
N2 U1 N1 115.2(2) 3_666 . ?
N2 U1 P1 31.98(17) 3_666 3_666 ?
N2 U1 P1 148.03(17) 3_666 . ?
N2 U1 P1 148.02(17) . 3_666 ?
N2 U1 P1 31.97(17) . . ?
N2 U1 N2 180.0 3_666 . ?
N2 U1 N3 90.7(3) 3_666 3_666 ?
N2 U1 N3 90.7(3) . . ?
N2 U1 N3 89.3(3) . 3_666 ?
N2 U1 N3 89.3(3) 3_666 . ?
N3 U1 N1 85.9(3) 3_666 3_666 ?
N3 U1 N1 94.1(3) 3_666 . ?
N3 U1 N1 94.1(3) . 3_666 ?
N3 U1 N1 85.9(3) . . ?
N3 U1 P1 92.1(2) . . ?
N3 U1 P1 87.9(2) . 3_666 ?
N3 U1 P1 92.1(2) 3_666 3_666 ?
N3 U1 P1 87.9(2) 3_666 . ?
N3 U1 N3 180.0 3_666 . ?
C1 N1 U1 112.2(6) . . ?
C2 N1 U1 107.9(7) . . ?
C2 N1 C1 111.4(10) . . ?
C2 N1 C3 115.4(10) . . ?
C3 N1 U1 108.0(5) . . ?
C3 N1 C1 101.9(10) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 P1 U1 47.9(3) . . ?
N2 P1 C5 110.6(5) . . ?
N2 P1 C8 110.7(4) . . ?
C5 P1 U1 128.6(4) . . ?
C8 P1 U1 128.7(3) . . ?
C8 P1 C5 101.8(5) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 N2 U1 100.1(3) . . ?
C4 N2 U1 128.1(6) . . ?
C4 N2 P1 131.7(7) . . ?
N1 C3 H3A 110.3 . . ?
N1 C3 H3B 110.3 . . ?
N1 C3 C4 107.2(9) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
N4 N3 U1 167.5(9) . . ?
N2 C4 C3 110.0(8) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 N4 N5 176.9(15) . . ?
P1 C5 H5 101.3 . . ?
C6 C5 P1 117.2(9) . . ?
C6 C5 H5 101.3 . . ?
C7 C5 P1 114.2(9) . . ?
C7 C5 H5 101.3 . . ?
C7 C5 C6 117.3(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 107.1 . . ?
C9 C8 P1 111.7(7) . . ?
C9 C8 H8 107.1 . . ?
C9 C8 C10 111.5(10) . . ?
C10 C8 P1 111.9(6) . . ?
C10 C8 H8 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
U1 N1 C3 C4 47.8(11) . . . . ?
U1 P1 N2 C4 177.5(12) . . . . ?
U1 P1 C5 C6 115.3(11) . . . . ?
U1 P1 C5 C7 -27.5(15) . . . . ?
U1 P1 C8 C9 126.3(7) . . . . ?
U1 P1 C8 C10 0.4(10) . . . . ?
U1 N2 C4 C3 25.8(15) . . . . ?
N1 C3 C4 N2 -48.5(13) . . . . ?
C1 N1 C3 C4 166.1(10) . . . . ?
P1 N2 C4 C3 -151.0(9) . . . . ?
C2 N1 C3 C4 -73.1(12) . . . . ?
N2 P1 C5 C6 63.3(12) . . . . ?
N2 P1 C5 C7 -79.5(14) . . . . ?
N2 P1 C8 C9 178.2(8) . . . . ?
N2 P1 C8 C10 52.3(9) . . . . ?
C5 P1 N2 U1 123.9(5) . . . . ?
C5 P1 N2 C4 -58.6(11) . . . . ?
C5 P1 C8 C9 -64.2(9) . . . . ?
C5 P1 C8 C10 170.0(8) . . . . ?
C8 P1 N2 U1 -124.1(4) . . . . ?
C8 P1 N2 C4 53.4(11) . . . . ?
C8 P1 C5 C6 -54.3(12) . . . . ?
C8 P1 C5 C7 162.9(13) . . . . ?

_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_lk-1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2329980'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        5
_chemical_formula_moiety         'C20 H48 N10 P2 U'
_chemical_formula_sum            'C20 H48 N10 P2 U'
_chemical_formula_weight         728.65
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8845(5)
_cell_length_b                   10.6539(6)
_cell_length_c                   14.7678(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.838(2)
_cell_angle_gamma                90
_cell_volume                     1503.31(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.471
_shelx_estimated_absorpt_T_min   0.436
_exptl_absorpt_coefficient_mu    5.531
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.476
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2149
_reflns_number_total             2771
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.092
_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)+(0.0192P)²+1.2936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C),
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C)
;
_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
U1 U 0.5000 0.5000 0.5000 0.02464(8) Uani 1 2 d S . P . .
P1 P 0.65046(12) 0.27485(10) 0.45310(9) 0.0318(3) Uani 1 1 d . . . . .
N1 N 0.2502(4) 0.3891(3) 0.4842(3) 0.0352(9) Uani 1 1 d . . . . .
N2 N 0.4848(4) 0.2988(3) 0.4475(3) 0.0341(9) Uani 1 1 d . . . . .
N4 N 0.4784(4) 0.6124(3) 0.2771(3) 0.0392(9) Uani 1 1 d . . . . .
N3 N 0.4554(4) 0.5676(3) 0.3453(3) 0.0405(9) Uani 1 1 d . . . . .
C2 C 0.1778(5) 0.4216(4) 0.5572(4) 0.0457(13) Uani 1 1 d . . . . .
H2A H 0.2379 0.4001 0.6190 0.069 Uiso 1 1 calc R U . . .
H2B H 0.0900 0.3745 0.5463 0.069 Uiso 1 1 calc R U . . .
H2C H 0.1577 0.5118 0.5547 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7110(5) 0.1360(4) 0.5269(3) 0.0355(10) Uani 1 1 d . . . . .
H5 H 0.6536 0.0624 0.4974 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3669(5) 0.2135(4) 0.4271(4) 0.0427(12) Uani 1 1 d . . . . .
H4A H 0.3996 0.1262 0.4413 0.051 Uiso 1 1 calc R U . . .
H4B H 0.3167 0.2187 0.3600 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6919(6) 0.1522(4) 0.6251(4) 0.0495(13) Uani 1 1 d . . . . .
H6A H 0.7434 0.2266 0.6542 0.074 Uiso 1 1 calc R U . . .
H6B H 0.7277 0.0779 0.6627 0.074 Uiso 1 1 calc R U . . .
H6C H 0.5922 0.1627 0.6217 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2708(5) 0.2509(4) 0.4871(4) 0.0418(12) Uani 1 1 d . . . . .
H3A H 0.1793 0.2085 0.4641 0.050 Uiso 1 1 calc R U . . .
H3B H 0.3117 0.2239 0.5526 0.050 Uiso 1 1 calc R U . . .
C1 C 0.1621(5) 0.4293(5) 0.3925(4) 0.0488(13) Uani 1 1 d . . . . .
H1A H 0.1417 0.5191 0.3946 0.073 Uiso 1 1 calc R U . . .
H1B H 0.0743 0.3818 0.3779 0.073 Uiso 1 1 calc R U . . .
H1C H 0.2118 0.4138 0.3441 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6709(5) 0.2211(4) 0.3376(3) 0.0407(11) Uani 1 1 d . . . . .
H8 H 0.7731 0.2073 0.3445 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6239(6) 0.3248(5) 0.2649(4) 0.0572(15) Uani 1 1 d . . . . .
H10A H 0.5252 0.3444 0.2590 0.086 Uiso 1 1 calc R U . . .
H10B H 0.6357 0.2964 0.2043 0.086 Uiso 1 1 calc R U . . .
H10C H 0.6808 0.4000 0.2849 0.086 Uiso 1 1 calc R U . . .
N5 N 0.4998(6) 0.6551(5) 0.2111(4) 0.0776(17) Uani 1 1 d . . . . .
C7 C 0.8654(5) 0.1078(5) 0.5308(4) 0.0601(15) Uani 1 1 d . . . . .
H7A H 0.8738 0.0863 0.4679 0.090 Uiso 1 1 calc R U . . .
H7B H 0.8980 0.0371 0.5733 0.090 Uiso 1 1 calc R U . . .
H7C H 0.9225 0.1820 0.5536 0.090 Uiso 1 1 calc R U . . .
C9 C 0.5964(7) 0.0978(5) 0.3029(4) 0.0629(16) Uani 1 1 d . . . . .
H9A H 0.6311 0.0315 0.3491 0.094 Uiso 1 1 calc R U . . .
H9B H 0.6148 0.0746 0.2430 0.094 Uiso 1 1 calc R U . . .
H9C H 0.4954 0.1081 0.2946 0.094 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
U1 P1 2.9955(11) . ?
U1 P1 2.9955(11) 3_666 ?
U1 N1 2.694(3) . ?
U1 N1 2.694(3) 3_666 ?
U1 N2 2.271(3) . ?
U1 N2 2.271(3) 3_666 ?
U1 N3 2.328(4) . ?
U1 N3 2.327(4) 3_666 ?
P1 N2 1.639(4) . ?
P1 C5 1.844(4) . ?
P1 C8 1.859(4) . ?
N1 C2 1.479(5) . ?
N1 C3 1.485(5) . ?
N1 C1 1.474(6) . ?
N2 C4 1.447(5) . ?
N4 N3 1.188(5) . ?
N4 N5 1.143(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.520(6) . ?
C5 C7 1.542(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.509(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C10 1.526(6) . ?
C8 C9 1.529(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
P1 U1 P1 180.0 3_666 . ?
N1 U1 P1 97.31(8) . . ?
N1 U1 P1 97.30(8) 3_666 3_666 ?
N1 U1 P1 82.70(8) . 3_666 ?
N1 U1 P1 82.69(8) 3_666 . ?
N1 U1 N1 180.0 3_666 . ?
N2 U1 P1 32.73(9) . . ?
N2 U1 P1 147.27(9) 3_666 . ?
N2 U1 P1 147.27(9) . 3_666 ?
N2 U1 P1 32.73(9) 3_666 3_666 ?
N2 U1 N1 64.99(11) . . ?
N2 U1 N1 115.01(11) . 3_666 ?
N2 U1 N1 64.99(11) 3_666 3_666 ?
N2 U1 N1 115.01(11) 3_666 . ?
N2 U1 N2 180.0 . 3_666 ?
N2 U1 N3 88.73(13) . . ?
N2 U1 N3 88.73(13) 3_666 3_666 ?
N2 U1 N3 91.27(13) . 3_666 ?
N2 U1 N3 91.27(13) 3_666 . ?
N3 U1 P1 89.93(9) 3_666 . ?
N3 U1 P1 90.07(9) 3_666 3_666 ?
N3 U1 P1 90.07(9) . . ?
N3 U1 P1 89.93(9) . 3_666 ?
N3 U1 N1 83.56(13) 3_666 . ?
N3 U1 N1 83.56(13) . 3_666 ?
N3 U1 N1 96.44(13) 3_666 3_666 ?
N3 U1 N1 96.44(13) . . ?
N3 U1 N3 180.0 3_666 . ?
N2 P1 U1 48.53(12) . . ?
N2 P1 C5 108.87(19) . . ?
N2 P1 C8 110.1(2) . . ?
C5 P1 U1 127.66(15) . . ?
C5 P1 C8 101.6(2) . . ?
C8 P1 U1 129.48(15) . . ?
C2 N1 U1 116.0(3) . . ?
C2 N1 C3 107.4(3) . . ?
C3 N1 U1 108.4(2) . . ?
C1 N1 U1 105.3(3) . . ?
C1 N1 C2 108.6(4) . . ?
C1 N1 C3 111.1(4) . . ?
P1 N2 U1 98.75(16) . . ?
C4 N2 U1 130.0(3) . . ?
C4 N2 P1 130.8(3) . . ?
N5 N4 N3 179.5(6) . . ?
N4 N3 U1 158.0(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C5 H5 108.0 . . ?
C6 C5 P1 111.8(3) . . ?
C6 C5 H5 108.0 . . ?
C6 C5 C7 110.5(4) . . ?
C7 C5 P1 110.3(3) . . ?
C7 C5 H5 108.0 . . ?
N2 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
N2 C4 C3 107.8(4) . . ?
H4A C4 H4B 108.5 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C3 C4 110.3(4) . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C8 H8 107.2 . . ?
C10 C8 P1 109.7(3) . . ?
C10 C8 H8 107.2 . . ?
C10 C8 C9 110.7(4) . . ?
C9 C8 P1 114.6(3) . . ?
C9 C8 H8 107.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
U1 P1 N2 C4 -173.0(5) . . . . ?
U1 P1 C5 C6 -7.0(4) . . . . ?
U1 P1 C5 C7 -130.4(3) . . . . ?
U1 P1 C8 C10 12.0(5) . . . . ?
U1 P1 C8 C9 -113.2(4) . . . . ?
U1 N1 C3 C4 -43.6(4) . . . . ?
U1 N2 C4 C3 -27.0(6) . . . . ?
P1 N2 C4 C3 144.0(4) . . . . ?
N2 P1 C5 C6 -58.6(4) . . . . ?
N2 P1 C5 C7 178.0(3) . . . . ?
N2 P1 C8 C10 64.3(4) . . . . ?
N2 P1 C8 C9 -60.9(4) . . . . ?
N2 C4 C3 N1 45.6(5) . . . . ?
C2 N1 C3 C4 -169.7(4) . . . . ?
C5 P1 N2 U1 124.03(18) . . . . ?
C5 P1 N2 C4 -49.0(5) . . . . ?
C5 P1 C8 C10 179.5(4) . . . . ?
C5 P1 C8 C9 54.3(4) . . . . ?
C1 N1 C3 C4 71.6(5) . . . . ?
C8 P1 N2 U1 -125.45(18) . . . . ?
C8 P1 N2 C4 61.5(5) . . . . ?
C8 P1 C5 C6 -174.8(3) . . . . ?
C8 P1 C5 C7 61.8(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_lk-1_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2329978'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        3
_chemical_formula_moiety         'C40 H96 N20 P4 U2'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_chemical_absolute_configuration ?
_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'
P P 0.1023 0.0942 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5757(4)
_cell_length_b                   27.8005(13)
_cell_length_c                   10.3708(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3049.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    5.454
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.7707.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24195
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5131
_reflns_number_total             5586
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 2076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      0.970
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C18(H18), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C14(H14A,H14B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C2(H2A,H2B,H2C),
  C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C)
;
_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
U1 U 0.58203(2) 0.38930(2) 0.35755(2) 0.02081(7) Uani 1 1 d . . . . .
P2 P 0.79563(17) 0.40898(8) 0.53504(18) 0.0243(5) Uani 1 1 d . . . . .
P1 P 0.37617(17) 0.35474(8) 0.18471(18) 0.0275(5) Uani 1 1 d . . . . .
N9 N 0.5000 0.5000 0.4989(7) 0.019(2) Uani 1 2 d S T P . .
N3 N 0.7331(5) 0.3861(3) 0.1287(5) 0.0313(14) Uani 1 1 d . . . . .
N2 N 0.3785(5) 0.3667(2) 0.3419(5) 0.0261(14) Uani 1 1 d . . . . .
N1 N 0.4707(6) 0.3528(3) 0.5837(6) 0.0314(17) Uani 1 1 d . . . . .
N4 N 0.7880(5) 0.4114(2) 0.3748(5) 0.0265(14) Uani 1 1 d . . . . .
N11 N 0.5000 0.5000 0.2237(8) 0.024(2) Uani 1 2 d S T P . .
C3 C 0.3353(7) 0.3659(3) 0.5691(7) 0.0309(19) Uani 1 1 d . . . . .
H3A H 0.3254 0.4011 0.5811 0.037 Uiso 1 1 calc R U . . .
H3B H 0.2850 0.3495 0.6366 0.037 Uiso 1 1 calc R U . . .
N5 N 0.6377(6) 0.3082(3) 0.3404(6) 0.0353(16) Uani 1 1 d . . . . .
N10 N 0.5505(6) 0.4626(3) 0.2218(6) 0.0331(17) Uani 1 1 d . . . . .
N8 N 0.5088(6) 0.4582(3) 0.5009(6) 0.0275(16) Uani 1 1 d . . . . .
C13 C 0.8293(7) 0.4240(3) 0.1513(8) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.7890 0.4560 0.1458 0.043 Uiso 1 1 calc R U . . .
H13B H 0.8953 0.4221 0.0838 0.043 Uiso 1 1 calc R U . . .
N6 N 0.6588(6) 0.2688(3) 0.3015(7) 0.0335(17) Uani 1 1 d . . . . .
C5 C 0.2322(7) 0.3838(3) 0.1164(6) 0.0351(19) Uani 1 1 d . . . . .
H5 H 0.1561 0.3680 0.1550 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8454(7) 0.4696(3) 0.5977(7) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.9378 0.4682 0.6175 0.040 Uiso 1 1 calc R U . . .
C1 C 0.5173(7) 0.3711(3) 0.7073(7) 0.045(3) Uani 1 1 d . . . . .
H1A H 0.6068 0.3626 0.7172 0.067 Uiso 1 1 calc R U . . .
H1B H 0.4684 0.3567 0.7777 0.067 Uiso 1 1 calc R U . . .
H1C H 0.5080 0.4061 0.7097 0.067 Uiso 1 1 calc R U . . .
C18 C 0.9329(7) 0.3708(3) 0.5786(7) 0.0349(19) Uani 1 1 d . . . . .
H18 H 1.0106 0.3860 0.5417 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6648(7) 0.3976(4) 0.0083(6) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.6017 0.3727 -0.0089 0.070 Uiso 1 1 calc R U . . .
H11B H 0.7249 0.3991 -0.0635 0.070 Uiso 1 1 calc R U . . .
H11C H 0.6225 0.4288 0.0174 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2298(7) 0.4367(3) 0.1510(9) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.2336 0.4403 0.2449 0.068 Uiso 1 1 calc R U . . .
H6B H 0.1515 0.4512 0.1186 0.068 Uiso 1 1 calc R U . . .
H6C H 0.3027 0.4528 0.1118 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9496(8) 0.3677(4) 0.7250(7) 0.057(3) Uani 1 1 d . . . . .
H19A H 0.9634 0.4000 0.7601 0.086 Uiso 1 1 calc R U . . .
H19B H 1.0227 0.3474 0.7450 0.086 Uiso 1 1 calc R U . . .
H19C H 0.8735 0.3538 0.7637 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8248(7) 0.5090(3) 0.5002(7) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.8884 0.5064 0.4318 0.054 Uiso 1 1 calc R U . . .
H16B H 0.8324 0.5403 0.5426 0.054 Uiso 1 1 calc R U . . .
H16C H 0.7402 0.5058 0.4626 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8891(6) 0.4178(3) 0.2818(6) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.9456 0.3895 0.2819 0.044 Uiso 1 1 calc R U . . .
H14B H 0.9398 0.4466 0.3039 0.044 Uiso 1 1 calc R U . . .
N7 N 0.6793(7) 0.2308(3) 0.2641(9) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.9199(9) 0.3212(3) 0.5206(8) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.8488 0.3044 0.5612 0.078 Uiso 1 1 calc R U . . .
H20B H 0.9979 0.3030 0.5353 0.078 Uiso 1 1 calc R U . . .
H20C H 0.9046 0.3240 0.4277 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2862(7) 0.3520(3) 0.4387(7) 0.039(2) Uani 1 1 d . . . . .
H4A H 0.2732 0.3167 0.4347 0.047 Uiso 1 1 calc R U . . .
H4B H 0.2042 0.3680 0.4222 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7752(8) 0.4813(3) 0.7228(7) 0.050(3) Uani 1 1 d . . . . .
H17A H 0.6842 0.4828 0.7058 0.075 Uiso 1 1 calc R U . . .
H17B H 0.8044 0.5123 0.7562 0.075 Uiso 1 1 calc R U . . .
H17C H 0.7922 0.4561 0.7867 0.075 Uiso 1 1 calc R U . . .
C2 C 0.4822(8) 0.3002(3) 0.5854(8) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.4535 0.2872 0.5027 0.069 Uiso 1 1 calc R U . . .
H2B H 0.4300 0.2871 0.6551 0.069 Uiso 1 1 calc R U . . .
H2C H 0.5707 0.2913 0.5996 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7983(8) 0.3397(3) 0.1132(8) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.8377 0.3304 0.1951 0.071 Uiso 1 1 calc R U . . .
H12B H 0.8636 0.3426 0.0466 0.071 Uiso 1 1 calc R U . . .
H12C H 0.7370 0.3150 0.0876 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3490(7) 0.2890(3) 0.1676(8) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.3909 0.2738 0.2439 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4199(9) 0.2696(3) 0.0486(8) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.3793 0.2815 -0.0301 0.085 Uiso 1 1 calc R U . . .
H9B H 0.4176 0.2343 0.0491 0.085 Uiso 1 1 calc R U . . .
H9C H 0.5080 0.2805 0.0510 0.085 Uiso 1 1 calc R U . . .
C7 C 0.2258(9) 0.3781(4) -0.0305(7) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.3043 0.3900 -0.0690 0.093 Uiso 1 1 calc R U . . .
H7B H 0.1541 0.3965 -0.0640 0.093 Uiso 1 1 calc R U . . .
H7C H 0.2149 0.3440 -0.0522 0.093 Uiso 1 1 calc R U . . .
C10 C 0.2123(7) 0.2711(4) 0.1697(9) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.1712 0.2818 0.2495 0.084 Uiso 1 1 calc R U . . .
H10B H 0.2113 0.2359 0.1658 0.084 Uiso 1 1 calc R U . . .
H10C H 0.1666 0.2842 0.0953 0.084 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
U1 P2 2.9649(18) . ?
U1 P1 2.9793(19) . ?
U1 N3 2.863(5) . ?
U1 N2 2.248(5) . ?
U1 N1 2.814(6) . ?
U1 N4 2.270(5) . ?
U1 N5 2.336(7) . ?
U1 N10 2.498(7) . ?
U1 N8 2.545(7) . ?
P2 N4 1.665(6) . ?
P2 C15 1.881(8) . ?
P2 C18 1.854(8) . ?
P1 N2 1.664(6) . ?
P1 C5 1.863(8) . ?
P1 C8 1.859(9) . ?
N9 N8 1.166(7) . ?
N9 N8 1.166(7) 2_665 ?
N3 C13 1.482(9) . ?
N3 C11 1.478(9) . ?
N3 C12 1.473(10) . ?
N2 C4 1.458(8) . ?
N1 C3 1.486(9) . ?
N1 C1 1.465(9) . ?
N1 C2 1.466(11) . ?
N4 C14 1.451(8) . ?
N11 N10 1.170(7) . ?
N11 N10 1.170(7) 2_665 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.501(10) . ?
N5 N6 1.189(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(10) . ?
N6 N7 1.145(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.515(11) . ?
C5 C7 1.533(9) . ?
C15 H15 1.0000 . ?
C15 C16 1.505(11) . ?
C15 C17 1.530(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(9) . ?
C18 C20 1.511(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.542(11) . ?
C8 C10 1.529(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
P2 U1 P1 171.81(6) . . ?
N3 U1 P2 95.45(12) . . ?
N3 U1 P1 84.22(12) . . ?
N2 U1 P2 145.67(15) . . ?
N2 U1 P1 33.57(14) . . ?
N2 U1 N3 117.78(18) . . ?
N2 U1 N1 63.81(19) . . ?
N2 U1 N4 179.3(2) . . ?
N2 U1 N5 88.0(2) . . ?
N2 U1 N10 93.4(2) . . ?
N2 U1 N8 87.8(2) . . ?
N1 U1 P2 82.40(13) . . ?
N1 U1 P1 94.55(13) . . ?
N1 U1 N3 156.0(2) . . ?
N4 U1 P2 33.91(14) . . ?
N4 U1 P1 146.70(15) . . ?
N4 U1 N3 62.48(18) . . ?
N4 U1 N1 115.67(19) . . ?
N4 U1 N5 91.4(2) . . ?
N4 U1 N10 87.3(2) . . ?
N4 U1 N8 92.4(2) . . ?
N5 U1 P2 91.90(16) . . ?
N5 U1 P1 80.05(16) . . ?
N5 U1 N3 76.5(2) . . ?
N5 U1 N1 79.7(2) . . ?
N5 U1 N10 141.0(2) . . ?
N5 U1 N8 147.9(2) . . ?
N10 U1 P2 107.52(15) . . ?
N10 U1 P1 80.01(15) . . ?
N10 U1 N3 68.4(2) . . ?
N10 U1 N1 135.1(2) . . ?
N10 U1 N8 71.03(19) . . ?
N8 U1 P2 74.37(14) . . ?
N8 U1 P1 111.82(14) . . ?
N8 U1 N3 132.6(2) . . ?
N8 U1 N1 70.0(2) . . ?
N4 P2 U1 49.53(19) . . ?
N4 P2 C15 108.8(3) . . ?
N4 P2 C18 107.7(3) . . ?
C15 P2 U1 126.3(3) . . ?
C18 P2 U1 130.0(3) . . ?
C18 P2 C15 102.1(4) . . ?
N2 P1 U1 48.33(18) . . ?
N2 P1 C5 107.4(3) . . ?
N2 P1 C8 107.0(3) . . ?
C5 P1 U1 133.3(3) . . ?
C8 P1 U1 119.2(3) . . ?
C8 P1 C5 105.3(4) . . ?
N8 N9 N8 178.0(10) . 2_665 ?
C13 N3 U1 103.3(4) . . ?
C11 N3 U1 114.9(4) . . ?
C11 N3 C13 108.4(7) . . ?
C12 N3 U1 112.3(4) . . ?
C12 N3 C13 108.6(6) . . ?
C12 N3 C11 109.1(6) . . ?
P1 N2 U1 98.1(2) . . ?
C4 N2 U1 132.1(4) . . ?
C4 N2 P1 127.4(5) . . ?
C3 N1 U1 103.3(4) . . ?
C1 N1 U1 117.6(4) . . ?
C1 N1 C3 109.1(7) . . ?
C1 N1 C2 107.9(7) . . ?
C2 N1 U1 109.6(5) . . ?
C2 N1 C3 109.1(6) . . ?
P2 N4 U1 96.6(3) . . ?
C14 N4 U1 133.5(4) . . ?
C14 N4 P2 129.3(5) . . ?
N10 N11 N10 178.1(11) . 2_665 ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.2(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N6 N5 U1 164.2(6) . . ?
N11 N10 U1 140.9(6) . . ?
N9 N8 U1 139.8(6) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 C14 110.5(6) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N7 N6 N5 179.9(11) . . ?
P1 C5 H5 108.5 . . ?
C6 C5 P1 110.2(5) . . ?
C6 C5 H5 108.5 . . ?
C6 C5 C7 109.6(8) . . ?
C7 C5 P1 111.7(6) . . ?
C7 C5 H5 108.5 . . ?
P2 C15 H15 108.0 . . ?
C16 C15 P2 112.3(5) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 110.3(7) . . ?
C17 C15 P2 110.3(6) . . ?
C17 C15 H15 108.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P2 C18 H18 108.0 . . ?
C19 C18 P2 111.4(6) . . ?
C19 C18 H18 108.0 . . ?
C20 C18 P2 110.7(6) . . ?
C20 C18 H18 108.0 . . ?
C20 C18 C19 110.7(7) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
N4 C14 C13 107.6(5) . . ?
N4 C14 H14A 110.2 . . ?
N4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C4 C3 108.4(6) . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
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 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C8 H8 105.7 . . ?
C9 C8 P1 110.2(6) . . ?
C9 C8 H8 105.7 . . ?
C10 C8 P1 117.7(6) . . ?
C10 C8 H8 105.7 . . ?
C10 C8 C9 111.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
U1 P2 N4 C14 -171.3(8) . . . . ?
U1 P2 C15 C16 -34.1(7) . . . . ?
U1 P2 C15 C17 89.3(6) . . . . ?
U1 P2 C18 C19 -130.0(6) . . . . ?
U1 P2 C18 C20 -6.4(8) . . . . ?
U1 P1 N2 C4 -163.9(8) . . . . ?
U1 P1 C5 C6 5.4(7) . . . . ?
U1 P1 C5 C7 127.3(6) . . . . ?
U1 P1 C8 C9 -94.9(6) . . . . ?
U1 P1 C8 C10 136.5(6) . . . . ?
U1 N3 C13 C14 49.7(6) . . . . ?
U1 N2 C4 C3 15.0(10) . . . . ?
U1 N1 C3 C4 48.9(7) . . . . ?
U1 N4 C14 C13 19.5(10) . . . . ?
P2 N4 C14 C13 -172.5(6) . . . . ?
P1 N2 C4 C3 173.4(6) . . . . ?
N3 C13 C14 N4 -48.2(9) . . . . ?
N2 P1 C5 C6 53.9(6) . . . . ?
N2 P1 C5 C7 175.8(6) . . . . ?
N2 P1 C8 C9 -146.2(5) . . . . ?
N2 P1 C8 C10 85.2(7) . . . . ?
N1 C3 C4 N2 -45.5(9) . . . . ?
N4 P2 C15 C16 19.0(6) . . . . ?
N4 P2 C15 C17 142.4(5) . . . . ?
N4 P2 C18 C19 178.4(6) . . . . ?
N4 P2 C18 C20 -58.0(7) . . . . ?
C5 P1 N2 U1 -133.2(3) . . . . ?
C5 P1 N2 C4 62.9(8) . . . . ?
C5 P1 C8 C9 99.8(6) . . . . ?
C5 P1 C8 C10 -28.8(7) . . . . ?
C15 P2 N4 U1 -122.2(3) . . . . ?
C15 P2 N4 C14 66.6(8) . . . . ?
C15 P2 C18 C19 63.9(7) . . . . ?
C15 P2 C18 C20 -172.4(6) . . . . ?
C1 N1 C3 C4 174.8(7) . . . . ?
C18 P2 N4 U1 127.9(3) . . . . ?
C18 P2 N4 C14 -43.4(8) . . . . ?
C18 P2 C15 C16 132.6(6) . . . . ?
C18 P2 C15 C17 -104.0(6) . . . . ?
C11 N3 C13 C14 172.0(6) . . . . ?
C2 N1 C3 C4 -67.6(8) . . . . ?
C12 N3 C13 C14 -69.6(7) . . . . ?
C8 P1 N2 U1 114.3(3) . . . . ?
C8 P1 N2 C4 -49.7(7) . . . . ?
C8 P1 C5 C6 167.6(6) . . . . ?
C8 P1 C5 C7 -70.4(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_lk2023122510_0m
_database_code_depnum_ccdc_archive 'CCDC 2329979'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H48 N10 P2 U)'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   24.9421(16)
_cell_length_b                   10.2665(7)
_cell_length_c                   25.3542(19)
_cell_angle_alpha                90
_cell_angle_beta                 111.169(2)
_cell_angle_gamma                90
_cell_volume                     6054.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8507
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    5.494
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0217
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.4637.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42756
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.984
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_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_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9207
_reflns_number_total             13827
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13827
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.033
_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)+(0.0476P)²+55.3711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9641(7)
 0.0359(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C15(H15), C18(H18), C25(H25), C28(H28), C35(H35), C38(H38)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B), C23(H23A,H23B),
 C24(H24A,H24B), C33(H33A,H33B), C34(H34A,H34B)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U1 U 0.63219(2) 0.24511(4) 0.64410(2) 0.03387(11) Uani 1 1 d . . . . .
P1 P 0.56726(13) 0.0651(3) 0.69455(13) 0.0407(7) Uani 1 1 d . . . . .
N1 N 0.5796(4) 0.4772(9) 0.6636(4) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.5210(5) 0.4890(12) 0.6208(6) 0.056(3) Uani 1 1 d . . . . .
H1A H 0.523384 0.503057 0.583468 0.084 Uiso 1 1 calc R U . . .
H1B H 0.501322 0.563024 0.630263 0.084 Uiso 1 1 calc R U . . .
H1C H 0.499422 0.408934 0.620213 0.084 Uiso 1 1 calc R U . . .
C2 C 0.6091(6) 0.5973(10) 0.6639(6) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.647216 0.594783 0.693838 0.079 Uiso 1 1 calc R U . . .
H2B H 0.586950 0.669896 0.670872 0.079 Uiso 1 1 calc R U . . .
H2C H 0.613169 0.609429 0.627215 0.079 Uiso 1 1 calc R U . . .
N2 N 0.5761(4) 0.2276(9) 0.6969(4) 0.042(2) Uani 1 1 d . . . . .
P2 P 0.69169(14) 0.4253(3) 0.59075(13) 0.0410(7) Uani 1 1 d . . . . .
N3 N 0.6470(4) 0.0212(8) 0.5872(4) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.5766(6) 0.4515(12) 0.7200(6) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.553454 0.520651 0.728713 0.067 Uiso 1 1 calc R U . . .
H3B H 0.615930 0.455804 0.748837 0.067 Uiso 1 1 calc R U . . .
N4 N 0.6911(4) 0.2639(9) 0.5950(4) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.5507(6) 0.3206(12) 0.7240(6) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.559470 0.296597 0.764036 0.061 Uiso 1 1 calc R U . . .
H4B H 0.508421 0.323049 0.704480 0.061 Uiso 1 1 calc R U . . .
N5 N 0.7012(4) 0.3815(9) 0.7231(4) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.4883(5) 0.0216(12) 0.6647(6) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.472761 0.025703 0.695914 0.058 Uiso 1 1 calc R U . . .
N6 N 0.750000 0.3788(11) 0.750000 0.032(3) Uani 1 2 d S T P . .
C6 C 0.4548(7) 0.1147(16) 0.6190(7) 0.082(5) Uani 1 1 d . . . . .
H6A H 0.447684 0.195236 0.636175 0.123 Uiso 1 1 calc R U . . .
H6B H 0.417978 0.075033 0.596087 0.123 Uiso 1 1 calc R U . . .
H6C H 0.476800 0.134648 0.594859 0.123 Uiso 1 1 calc R U . . .
N7 N 0.7089(4) 0.0987(9) 0.7095(4) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.4816(7) -0.1152(16) 0.6423(10) 0.115(8) Uani 1 1 d . . . . .
H7A H 0.495548 -0.120135 0.610795 0.173 Uiso 1 1 calc R U . . .
H7B H 0.440965 -0.140095 0.628974 0.173 Uiso 1 1 calc R U . . .
H7C H 0.504012 -0.174627 0.672427 0.173 Uiso 1 1 calc R U . . .
N8 N 0.750000 0.1033(11) 0.750000 0.036(3) Uani 1 2 d S T P . .
C8 C 0.5864(6) 0.0100(13) 0.7694(5) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.554948 0.038193 0.782612 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6422(7) 0.074(2) 0.8075(6) 0.106(7) Uani 1 1 d . . . . .
H9A H 0.672329 0.059176 0.791936 0.160 Uiso 1 1 calc R U . . .
H9B H 0.653965 0.036593 0.845551 0.160 Uiso 1 1 calc R U . . .
H9C H 0.636026 0.168082 0.809540 0.160 Uiso 1 1 calc R U . . .
N9 N 0.5530(4) 0.2509(10) 0.5630(4) 0.047(2) Uani 1 1 d . . . . .
N10 N 0.5110(5) 0.2671(9) 0.5199(4) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.5914(10) -0.1335(17) 0.7747(8) 0.121(8) Uani 1 1 d . . . . .
H10A H 0.556052 -0.173826 0.748883 0.181 Uiso 1 1 calc R U . . .
H10B H 0.597392 -0.158966 0.813665 0.181 Uiso 1 1 calc R U . . .
H10C H 0.624121 -0.162783 0.765020 0.181 Uiso 1 1 calc R U . . .
N11 N 0.4724(7) 0.2834(15) 0.4802(6) 0.108(6) Uani 1 1 d . . . . .
C11 C 0.6441(6) -0.1076(11) 0.6146(5) 0.057(4) Uani 1 1 d . . . . .
H11A H 0.678105 -0.117447 0.649170 0.085 Uiso 1 1 calc R U . . .
H11B H 0.643013 -0.178492 0.588365 0.085 Uiso 1 1 calc R U . . .
H11C H 0.609372 -0.110534 0.624103 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6069(6) 0.0168(12) 0.5286(5) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.568483 -0.005966 0.527795 0.083 Uiso 1 1 calc R U . . .
H12B H 0.619822 -0.048777 0.507752 0.083 Uiso 1 1 calc R U . . .
H12C H 0.605658 0.102368 0.511056 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7059(6) 0.0347(11) 0.5874(6) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.712381 -0.032438 0.562335 0.060 Uiso 1 1 calc R U . . .
H13B H 0.733634 0.018978 0.626182 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7171(6) 0.1694(12) 0.5677(6) 0.054(3) Uani 1 1 d . . . . .
H14A H 0.758937 0.185204 0.579119 0.064 Uiso 1 1 calc R U . . .
H14B H 0.699300 0.176412 0.525989 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6753(5) 0.4674(11) 0.5159(5) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.706254 0.428793 0.504387 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6193(6) 0.4091(14) 0.4786(5) 0.059(4) Uani 1 1 d . . . . .
H16A H 0.618427 0.316569 0.487750 0.089 Uiso 1 1 calc R U . . .
H16B H 0.615486 0.418107 0.438891 0.089 Uiso 1 1 calc R U . . .
H16C H 0.587506 0.454432 0.484708 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6758(6) 0.6173(13) 0.5067(6) 0.067(4) Uani 1 1 d . . . . .
H17A H 0.649108 0.659283 0.521799 0.101 Uiso 1 1 calc R U . . .
H17B H 0.663911 0.635847 0.466152 0.101 Uiso 1 1 calc R U . . .
H17C H 0.714699 0.651005 0.526332 0.101 Uiso 1 1 calc R U . . .
C18 C 0.7671(5) 0.4792(12) 0.6300(6) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.781953 0.418746 0.663048 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8100(5) 0.4678(15) 0.5994(6) 0.067(4) Uani 1 1 d . . . . .
H19A H 0.803920 0.385139 0.578696 0.100 Uiso 1 1 calc R U . . .
H19B H 0.849361 0.470727 0.627169 0.100 Uiso 1 1 calc R U . . .
H19C H 0.804206 0.540294 0.572728 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7708(6) 0.6143(13) 0.6556(6) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.755928 0.678741 0.625315 0.097 Uiso 1 1 calc R U . . .
H20B H 0.810931 0.634371 0.678250 0.097 Uiso 1 1 calc R U . . .
H20C H 0.747788 0.616802 0.679862 0.097 Uiso 1 1 calc R U . . .
U2 U 0.85508(2) 0.21160(4) 0.36814(2) 0.03305(11) Uani 1 1 d . . . . .
P3 P 0.79852(13) 0.0335(3) 0.42852(13) 0.0392(7) Uani 1 1 d . . . . .
P4 P 0.91201(13) 0.3891(3) 0.31189(13) 0.0384(7) Uani 1 1 d . . . . .
N12 N 0.8370(4) 0.4433(8) 0.4207(4) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.7996(4) 0.1939(8) 0.4222(4) 0.040(2) Uani 1 1 d . . . . .
N14 N 0.9117(4) -0.0123(9) 0.3536(4) 0.046(2) Uani 1 1 d . . . . .
N15 N 0.9074(4) 0.2270(8) 0.3119(4) 0.035(2) Uani 1 1 d . . . . .
N16 N 0.7760(4) 0.3477(9) 0.2985(4) 0.047(2) Uani 1 1 d . . . . .
N17 N 0.750000 0.3453(11) 0.250000 0.032(3) Uani 1 2 d S T P . .
N18 N 0.7891(4) 0.0666(9) 0.2930(4) 0.046(2) Uani 1 1 d . U . . .
N19 N 0.750000 0.0671(11) 0.250000 0.035(3) Uani 1 2 d S T P . .
N20 N 0.9382(4) 0.2194(9) 0.4482(4) 0.045(2) Uani 1 1 d . . . . .
C21 C 0.8361(6) 0.5655(10) 0.3896(6) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.810923 0.554708 0.349924 0.082 Uiso 1 1 calc R U . . .
H21B H 0.875107 0.586255 0.391542 0.082 Uiso 1 1 calc R U . . .
H21C H 0.821563 0.636491 0.406544 0.082 Uiso 1 1 calc R U . . .
N21 N 0.9816(6) 0.2515(10) 0.4852(5) 0.061(3) Uani 1 1 d . . . . .
C22 C 0.8801(6) 0.4580(12) 0.4776(5) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.917348 0.479438 0.474968 0.083 Uiso 1 1 calc R U . . .
H22B H 0.883382 0.376246 0.498498 0.083 Uiso 1 1 calc R U . . .
H22C H 0.868476 0.528064 0.497434 0.083 Uiso 1 1 calc R U . . .
N22 N 1.0210(6) 0.2833(14) 0.5208(6) 0.101(6) Uani 1 1 d . . . . .
C23 C 0.7805(5) 0.4206(12) 0.4246(5) 0.049(3) Uani 1 1 d . . . . .
H23A H 0.750546 0.425305 0.386296 0.059 Uiso 1 1 calc R U . . .
H23B H 0.772539 0.490193 0.447840 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7769(6) 0.2915(11) 0.4502(6) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.799571 0.292625 0.491247 0.057 Uiso 1 1 calc R U . . .
H24B H 0.736396 0.271158 0.444709 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7213(5) -0.0204(11) 0.4029(6) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.708216 -0.023049 0.435780 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6828(5) 0.0729(15) 0.3586(6) 0.069(4) Uani 1 1 d . . . . .
H26A H 0.698002 0.084387 0.328297 0.103 Uiso 1 1 calc R U . . .
H26B H 0.681735 0.157319 0.376269 0.103 Uiso 1 1 calc R U . . .
H26C H 0.643794 0.036976 0.342841 0.103 Uiso 1 1 calc R U . . .
C27 C 0.7149(7) -0.1558(15) 0.3768(8) 0.094(6) Uani 1 1 d . . . . .
H27A H 0.736498 -0.218699 0.405716 0.141 Uiso 1 1 calc R U . . .
H27B H 0.729813 -0.155545 0.345961 0.141 Uiso 1 1 calc R U . . .
H27C H 0.674142 -0.180232 0.361903 0.141 Uiso 1 1 calc R U . . .
C28 C 0.8221(6) -0.0026(11) 0.5049(5) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.794965 0.042081 0.519948 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8201(8) -0.1499(14) 0.5164(7) 0.084(5) Uani 1 1 d . . . . .
H29A H 0.843104 -0.197152 0.498447 0.126 Uiso 1 1 calc R U . . .
H29B H 0.780246 -0.180382 0.500872 0.126 Uiso 1 1 calc R U . . .
H29C H 0.835847 -0.165524 0.557315 0.126 Uiso 1 1 calc R U . . .
C30 C 0.8810(6) 0.0508(17) 0.5356(6) 0.073(5) Uani 1 1 d . . . . .
H30A H 0.880235 0.145929 0.531999 0.110 Uiso 1 1 calc R U . . .
H30B H 0.907895 0.014544 0.519247 0.110 Uiso 1 1 calc R U . . .
H30C H 0.893567 0.027043 0.575684 0.110 Uiso 1 1 calc R U . . .
C31 C 0.9712(5) -0.0185(13) 0.3949(6) 0.059(4) Uani 1 1 d . . . . .
H31A H 0.970534 -0.025112 0.433192 0.088 Uiso 1 1 calc R U . . .
H31B H 0.991971 0.060464 0.391852 0.088 Uiso 1 1 calc R U . . .
H31C H 0.990563 -0.095006 0.386964 0.088 Uiso 1 1 calc R U . . .
C32 C 0.8842(6) -0.1404(12) 0.3578(6) 0.056(3) Uani 1 1 d . . . . .
H32A H 0.902696 -0.210585 0.344482 0.083 Uiso 1 1 calc R U . . .
H32B H 0.843152 -0.137514 0.334500 0.083 Uiso 1 1 calc R U . . .
H32C H 0.888742 -0.156587 0.397335 0.083 Uiso 1 1 calc R U . . .
C33 C 0.9121(5) -0.0042(11) 0.2964(5) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.872885 -0.019237 0.268616 0.055 Uiso 1 1 calc R U . . .
H33B H 0.937720 -0.072356 0.290869 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9336(6) 0.1319(11) 0.2865(6) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.976044 0.136586 0.304117 0.061 Uiso 1 1 calc R U . . .
H34B H 0.922371 0.148959 0.245448 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8740(5) 0.4416(12) 0.2369(5) 0.044(3) Uani 1 1 d . . . . .
H35 H 0.841703 0.378727 0.220220 0.053 Uiso 1 1 calc R U . . .
C36 C 0.9093(6) 0.4379(15) 0.1991(5) 0.063(4) Uani 1 1 d . . . . .
H36A H 0.925586 0.350664 0.200255 0.095 Uiso 1 1 calc R U . . .
H36B H 0.940478 0.501869 0.212526 0.095 Uiso 1 1 calc R U . . .
H36C H 0.884585 0.458908 0.160230 0.095 Uiso 1 1 calc R U . . .
C37 C 0.8458(6) 0.5788(13) 0.2337(6) 0.064(4) Uani 1 1 d . . . . .
H37A H 0.875466 0.646283 0.242079 0.095 Uiso 1 1 calc R U . . .
H37B H 0.826761 0.583592 0.261426 0.095 Uiso 1 1 calc R U . . .
H37C H 0.817302 0.592562 0.195652 0.095 Uiso 1 1 calc R U . . .
C38 C 0.9885(5) 0.4331(12) 0.3305(5) 0.046(3) Uani 1 1 d . . . . .
H38 H 1.001465 0.402790 0.299562 0.055 Uiso 1 1 calc R U . . .
C39 C 1.0254(5) 0.3705(14) 0.3845(6) 0.062(4) Uani 1 1 d . . . . .
H39A H 1.018941 0.276188 0.382026 0.094 Uiso 1 1 calc R U . . .
H39B H 1.015703 0.405735 0.415854 0.094 Uiso 1 1 calc R U . . .
H39C H 1.065963 0.388446 0.391174 0.094 Uiso 1 1 calc R U . . .
C40 C 0.9954(6) 0.5797(13) 0.3358(6) 0.065(4) Uani 1 1 d . . . . .
H40A H 0.988759 0.609165 0.369653 0.098 Uiso 1 1 calc R U . . .
H40B H 0.967493 0.621232 0.302269 0.098 Uiso 1 1 calc R U . . .
H40C H 1.034444 0.603624 0.338739 0.098 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
U1 P1 3.028(3) . ?
U1 N1 2.848(9) . ?
U1 N2 2.267(10) . ?
U1 P2 2.984(3) . ?
U1 N3 2.808(9) . ?
U1 N4 2.251(9) . ?
U1 N5 2.539(9) . ?
U1 N7 2.525(10) . ?
U1 N9 2.281(10) . ?
P1 N2 1.681(10) . ?
P1 C5 1.891(12) . ?
P1 C8 1.870(12) . ?
N1 C1 1.478(14) . ?
N1 C2 1.435(14) . ?
N1 C3 1.480(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C4 1.448(15) . ?
P2 N4 1.661(9) . ?
P2 C15 1.843(12) . ?
P2 C18 1.866(12) . ?
N3 C11 1.506(14) . ?
N3 C12 1.461(14) . ?
N3 C13 1.474(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(17) . ?
N4 C14 1.472(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 N6 1.161(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.502(18) . ?
C5 C7 1.501(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 N8 1.161(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.53(2) . ?
C8 C10 1.48(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 N10 1.220(13) . ?
N10 N11 1.127(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.499(16) . ?
C15 C17 1.557(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.538(18) . ?
C18 C20 1.521(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
U2 P3 3.039(3) . ?
U2 P4 2.972(3) . ?
U2 N12 2.842(9) . ?
U2 N13 2.280(10) . ?
U2 N14 2.791(9) . ?
U2 N15 2.260(9) . ?
U2 N16 2.538(9) . ?
U2 N18 2.508(10) . ?
U2 N20 2.321(10) . ?
P3 N13 1.656(9) . ?
P3 C25 1.879(12) . ?
P3 C28 1.847(12) . ?
P4 N15 1.667(9) . ?
P4 C35 1.871(12) . ?
P4 C38 1.849(12) . ?
N12 C21 1.478(13) . ?
N12 C22 1.462(15) . ?
N12 C23 1.469(15) . ?
N13 C24 1.455(14) . ?
N14 C31 1.477(14) . ?
N14 C32 1.506(15) . ?
N14 C33 1.457(15) . ?
N15 C34 1.449(14) . ?
N16 N17 1.165(10) . ?
N18 N19 1.172(10) . ?
N20 N21 1.195(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N21 N22 1.115(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.492(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.524(18) . ?
C25 C27 1.523(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.544(18) . ?
C28 C30 1.498(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.549(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C36 1.517(17) . ?
C35 C37 1.565(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.492(17) . ?
C38 C40 1.516(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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 U1 P1 95.0(2) . . ?
N1 U1 P2 84.0(2) . . ?
N2 U1 P1 33.2(2) . . ?
N2 U1 N1 62.7(3) . . ?
N2 U1 P2 146.2(2) . . ?
N2 U1 N3 117.5(3) . . ?
N2 U1 N5 88.0(3) . . ?
N2 U1 N7 92.7(3) . . ?
N2 U1 N9 90.9(3) . . ?
P2 U1 P1 177.70(8) . . ?
N3 U1 P1 84.6(2) . . ?
N3 U1 N1 158.2(3) . . ?
N3 U1 P2 95.5(2) . . ?
N4 U1 P1 147.3(2) . . ?
N4 U1 N1 117.3(3) . . ?
N4 U1 N2 177.6(3) . . ?
N4 U1 P2 33.4(2) . . ?
N4 U1 N3 63.5(3) . . ?
N4 U1 N5 89.8(3) . . ?
N4 U1 N7 85.6(3) . . ?
N4 U1 N9 91.4(3) . . ?
N5 U1 P1 108.5(2) . . ?
N5 U1 N1 68.0(3) . . ?
N5 U1 P2 73.1(2) . . ?
N5 U1 N3 132.8(3) . . ?
N7 U1 P1 75.7(2) . . ?
N7 U1 N1 132.1(3) . . ?
N7 U1 P2 106.5(2) . . ?
N7 U1 N3 69.0(3) . . ?
N7 U1 N5 70.9(3) . . ?
N9 U1 P1 88.6(3) . . ?
N9 U1 N1 80.3(3) . . ?
N9 U1 P2 89.2(3) . . ?
N9 U1 N3 77.9(3) . . ?
N9 U1 N5 144.7(3) . . ?
N9 U1 N7 144.3(3) . . ?
N2 P1 U1 47.7(4) . . ?
N2 P1 C5 110.6(5) . . ?
N2 P1 C8 106.4(6) . . ?
C5 P1 U1 127.8(4) . . ?
C8 P1 U1 129.3(5) . . ?
C8 P1 C5 100.5(6) . . ?
C1 N1 U1 109.7(7) . . ?
C1 N1 C3 110.1(10) . . ?
C2 N1 U1 116.9(7) . . ?
C2 N1 C1 107.5(10) . . ?
C2 N1 C3 110.6(10) . . ?
C3 N1 U1 101.9(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 N2 U1 99.1(5) . . ?
C4 N2 U1 134.1(8) . . ?
C4 N2 P1 126.7(8) . . ?
N4 P2 U1 48.3(3) . . ?
N4 P2 C15 107.3(5) . . ?
N4 P2 C18 107.0(5) . . ?
C15 P2 U1 130.6(4) . . ?
C15 P2 C18 106.6(6) . . ?
C18 P2 U1 120.8(4) . . ?
C11 N3 U1 116.4(7) . . ?
C12 N3 U1 112.3(7) . . ?
C12 N3 C11 108.3(9) . . ?
C12 N3 C13 108.7(10) . . ?
C13 N3 U1 103.7(6) . . ?
C13 N3 C11 107.1(9) . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 C4 113.3(11) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
P2 N4 U1 98.3(4) . . ?
C14 N4 U1 133.7(8) . . ?
C14 N4 P2 127.7(8) . . ?
N2 C4 C3 106.5(10) . . ?
N2 C4 H4A 110.4 . . ?
N2 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N6 N5 U1 135.9(8) . . ?
P1 C5 H5 108.5 . . ?
C6 C5 P1 111.6(9) . . ?
C6 C5 H5 108.5 . . ?
C7 C5 P1 109.2(9) . . ?
C7 C5 H5 108.5 . . ?
C7 C5 C6 110.4(13) . . ?
N5 N6 N5 177.3(15) . 2_656 ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 N7 U1 140.7(9) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 N8 N7 175.3(15) 2_656 . ?
P1 C8 H8 108.0 . . ?
C9 C8 P1 110.6(10) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 P1 112.0(11) . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 110.1(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N10 N9 U1 173.7(9) . . ?
N11 N10 N9 179.3(14) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
N3 C13 C14 112.6(10) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N4 C14 C13 106.1(10) . . ?
N4 C14 H14A 110.5 . . ?
N4 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
P2 C15 H15 107.4 . . ?
C16 C15 P2 111.4(9) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 110.9(11) . . ?
C17 C15 P2 112.0(9) . . ?
C17 C15 H15 107.4 . . ?
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 . . ?
P2 C18 H18 105.1 . . ?
C19 C18 P2 117.4(10) . . ?
C19 C18 H18 105.1 . . ?
C20 C18 P2 113.1(9) . . ?
C20 C18 H18 105.1 . . ?
C20 C18 C19 109.8(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P4 U2 P3 178.55(9) . . ?
N12 U2 P3 94.96(19) . . ?
N12 U2 P4 84.04(19) . . ?
N13 U2 P3 32.5(2) . . ?
N13 U2 P4 146.8(2) . . ?
N13 U2 N12 63.3(3) . . ?
N13 U2 N14 117.4(3) . . ?
N13 U2 N16 88.5(3) . . ?
N13 U2 N18 92.0(3) . . ?
N13 U2 N20 91.2(3) . . ?
N14 U2 P3 85.4(2) . . ?
N14 U2 P4 95.1(2) . . ?
N14 U2 N12 157.7(3) . . ?
N15 U2 P3 147.0(2) . . ?
N15 U2 P4 33.8(2) . . ?
N15 U2 N12 117.6(3) . . ?
N15 U2 N13 178.0(3) . . ?
N15 U2 N14 62.6(3) . . ?
N15 U2 N16 90.2(3) . . ?
N15 U2 N18 86.1(3) . . ?
N15 U2 N20 90.7(3) . . ?
N16 U2 P3 107.2(2) . . ?
N16 U2 P4 73.4(2) . . ?
N16 U2 N12 69.5(3) . . ?
N16 U2 N14 131.6(3) . . ?
N18 U2 P3 74.3(2) . . ?
N18 U2 P4 107.2(2) . . ?
N18 U2 N12 133.0(3) . . ?
N18 U2 N14 68.6(3) . . ?
N18 U2 N16 70.5(3) . . ?
N20 U2 P3 90.6(3) . . ?
N20 U2 P4 88.2(3) . . ?
N20 U2 N12 78.7(3) . . ?
N20 U2 N14 79.0(3) . . ?
N20 U2 N16 144.5(3) . . ?
N20 U2 N18 144.9(3) . . ?
N13 P3 U2 47.6(3) . . ?
N13 P3 C25 108.1(5) . . ?
N13 P3 C28 106.9(5) . . ?
C25 P3 U2 127.4(5) . . ?
C28 P3 U2 128.3(4) . . ?
C28 P3 C25 101.6(6) . . ?
N15 P4 U2 49.0(3) . . ?
N15 P4 C35 106.2(5) . . ?
N15 P4 C38 107.9(5) . . ?
C35 P4 U2 120.7(4) . . ?
C38 P4 U2 130.9(4) . . ?
C38 P4 C35 106.6(5) . . ?
C21 N12 U2 115.7(7) . . ?
C22 N12 U2 111.4(7) . . ?
C22 N12 C21 107.7(9) . . ?
C22 N12 C23 109.4(10) . . ?
C23 N12 U2 102.5(7) . . ?
C23 N12 C21 109.9(10) . . ?
P3 N13 U2 99.9(4) . . ?
C24 N13 U2 131.8(7) . . ?
C24 N13 P3 127.9(8) . . ?
C31 N14 U2 111.6(7) . . ?
C31 N14 C32 106.2(9) . . ?
C32 N14 U2 116.4(7) . . ?
C33 N14 U2 105.7(7) . . ?
C33 N14 C31 109.9(10) . . ?
C33 N14 C32 106.8(9) . . ?
P4 N15 U2 97.2(4) . . ?
C34 N15 U2 133.6(7) . . ?
C34 N15 P4 129.1(8) . . ?
N17 N16 U2 136.0(8) . . ?
N16 N17 N16 177.6(15) . 2_655 ?
N19 N18 U2 143.3(8) . . ?
N18 N19 N18 179.4(15) 2_655 . ?
N21 N20 U2 165.0(8) . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 N21 N20 177.3(18) . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 C23 H23A 109.1 . . ?
N12 C23 H23B 109.1 . . ?
N12 C23 C24 112.4(10) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N13 C24 C23 107.8(10) . . ?
N13 C24 H24A 110.2 . . ?
N13 C24 H24B 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
P3 C25 H25 108.8 . . ?
C26 C25 P3 111.4(9) . . ?
C26 C25 H25 108.8 . . ?
C27 C25 P3 110.7(10) . . ?
C27 C25 H25 108.8 . . ?
C27 C25 C26 108.3(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P3 C28 H28 107.8 . . ?
C29 C28 P3 112.1(10) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 P3 110.6(9) . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 110.6(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N14 C31 H31A 109.5 . . ?
N14 C31 H31B 109.5 . . ?
N14 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N14 C32 H32A 109.5 . . ?
N14 C32 H32B 109.5 . . ?
N14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 H33A 109.7 . . ?
N14 C33 H33B 109.7 . . ?
N14 C33 C34 109.9(10) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
N15 C34 C33 107.3(10) . . ?
N15 C34 H34A 110.2 . . ?
N15 C34 H34B 110.2 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
P4 C35 H35 106.2 . . ?
C36 C35 P4 116.0(8) . . ?
C36 C35 H35 106.2 . . ?
C36 C35 C37 110.0(10) . . ?
C37 C35 P4 111.5(9) . . ?
C37 C35 H35 106.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P4 C38 H38 108.6 . . ?
C39 C38 P4 111.6(9) . . ?
C39 C38 H38 108.6 . . ?
C39 C38 C40 109.6(11) . . ?
C40 C38 P4 109.8(9) . . ?
C40 C38 H38 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
U1 P1 N2 C4 177.4(12) . . . . ?
U1 P1 C5 C6 -15.8(13) . . . . ?
U1 P1 C5 C7 106.5(12) . . . . ?
U1 P1 C8 C9 2.5(14) . . . . ?
U1 P1 C8 C10 -120.8(13) . . . . ?
U1 N1 C3 C4 -50.0(11) . . . . ?
U1 N2 C4 C3 -9.6(16) . . . . ?
U1 P2 N4 C14 173.8(12) . . . . ?
U1 P2 C15 C16 6.9(12) . . . . ?
U1 P2 C15 C17 131.7(8) . . . . ?
U1 P2 C18 C19 130.7(9) . . . . ?
U1 P2 C18 C20 -99.8(10) . . . . ?
U1 N3 C13 C14 -48.9(11) . . . . ?
U1 N4 C14 C13 -10.6(16) . . . . ?
P1 N2 C4 C3 173.9(9) . . . . ?
N1 C3 C4 N2 44.0(14) . . . . ?
C1 N1 C3 C4 66.3(13) . . . . ?
C2 N1 C3 C4 -174.9(10) . . . . ?
N2 P1 C5 C6 35.9(12) . . . . ?
N2 P1 C5 C7 158.3(12) . . . . ?
N2 P1 C8 C9 -45.7(13) . . . . ?
N2 P1 C8 C10 -169.0(13) . . . . ?
P2 N4 C14 C13 177.9(8) . . . . ?
N3 C13 C14 N4 42.8(14) . . . . ?
N4 P2 C15 C16 56.2(11) . . . . ?
N4 P2 C15 C17 -178.9(9) . . . . ?
N4 P2 C18 C19 79.6(11) . . . . ?
N4 P2 C18 C20 -150.9(10) . . . . ?
C5 P1 N2 U1 -122.9(5) . . . . ?
C5 P1 N2 C4 54.5(12) . . . . ?
C5 P1 C8 C9 -161.0(12) . . . . ?
C5 P1 C8 C10 75.7(14) . . . . ?
C8 P1 N2 U1 128.8(5) . . . . ?
C8 P1 N2 C4 -53.8(12) . . . . ?
C8 P1 C5 C6 148.0(11) . . . . ?
C8 P1 C5 C7 -89.6(13) . . . . ?
C11 N3 C13 C14 -172.6(10) . . . . ?
C12 N3 C13 C14 70.7(12) . . . . ?
C15 P2 N4 U1 -129.5(5) . . . . ?
C15 P2 N4 C14 44.3(11) . . . . ?
C15 P2 C18 C19 -34.9(12) . . . . ?
C15 P2 C18 C20 94.6(11) . . . . ?
C18 P2 N4 U1 116.5(5) . . . . ?
C18 P2 N4 C14 -69.7(11) . . . . ?
C18 P2 C15 C16 170.6(10) . . . . ?
C18 P2 C15 C17 -64.6(11) . . . . ?
U2 P3 N13 C24 -173.4(12) . . . . ?
U2 P3 C25 C26 -21.9(12) . . . . ?
U2 P3 C25 C27 98.6(11) . . . . ?
U2 P3 C28 C29 -133.8(9) . . . . ?
U2 P3 C28 C30 -9.9(12) . . . . ?
U2 P4 N15 C34 -176.0(12) . . . . ?
U2 P4 C35 C36 -135.4(8) . . . . ?
U2 P4 C35 C37 97.6(9) . . . . ?
U2 P4 C38 C39 -2.9(13) . . . . ?
U2 P4 C38 C40 -124.6(8) . . . . ?
U2 N12 C23 C24 50.2(11) . . . . ?
U2 N13 C24 C23 16.9(15) . . . . ?
U2 N14 C33 C34 49.1(10) . . . . ?
U2 N15 C34 C33 8.9(16) . . . . ?
P3 N13 C24 C23 -171.8(8) . . . . ?
P4 N15 C34 C33 -176.7(8) . . . . ?
N12 C23 C24 N13 -47.7(14) . . . . ?
N13 P3 C25 C26 28.1(12) . . . . ?
N13 P3 C25 C27 148.6(11) . . . . ?
N13 P3 C28 C29 177.3(10) . . . . ?
N13 P3 C28 C30 -58.8(11) . . . . ?
N14 C33 C34 N15 -41.4(14) . . . . ?
N15 P4 C35 C36 -83.9(10) . . . . ?
N15 P4 C35 C37 149.1(9) . . . . ?
N15 P4 C38 C39 -53.7(11) . . . . ?
N15 P4 C38 C40 -175.4(9) . . . . ?
C21 N12 C23 C24 173.8(10) . . . . ?
C22 N12 C23 C24 -68.1(13) . . . . ?
C25 P3 N13 U2 -124.5(5) . . . . ?
C25 P3 N13 C24 62.1(12) . . . . ?
C25 P3 C28 C29 64.1(12) . . . . ?
C25 P3 C28 C30 -171.9(10) . . . . ?
C28 P3 N13 U2 126.8(5) . . . . ?
C28 P3 N13 C24 -46.6(12) . . . . ?
C28 P3 C25 C26 140.3(10) . . . . ?
C28 P3 C25 C27 -99.1(12) . . . . ?
C31 N14 C33 C34 -71.5(12) . . . . ?
C32 N14 C33 C34 173.7(10) . . . . ?
C35 P4 N15 U2 -116.9(5) . . . . ?
C35 P4 N15 C34 67.2(11) . . . . ?
C35 P4 C38 C39 -167.4(10) . . . . ?
C35 P4 C38 C40 70.9(11) . . . . ?
C38 P4 N15 U2 129.1(5) . . . . ?
C38 P4 N15 C34 -46.8(12) . . . . ?
C38 P4 C35 C36 31.0(11) . . . . ?
C38 P4 C35 C37 -96.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9641(7)
2 0.0359(7)

