# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_mesoonoubpycl2
_database_code_depnum_ccdc_archive 'CCDC 2297381'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H65 Cl2 N3 O2 P2 U, 2(C6 H5 F)'
_chemical_formula_sum            'C53 H75 Cl2 F2 N3 O2 P2 U'
_chemical_formula_weight         1195.03
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.7477(5)
_cell_length_b                   14.9676(5)
_cell_length_c                   15.9026(5)
_cell_angle_alpha                76.1970(10)
_cell_angle_beta                 69.6960(10)
_cell_angle_gamma                73.7070(10)
_cell_volume                     3120.84(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    101.00
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.580
_exptl_absorpt_coefficient_mu    2.779
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43106
_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         26.022
_diffrn_reflns_theta_min         2.143
_diffrn_ambient_temperature      101.00
_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                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_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                11401
_reflns_number_total             12283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.995
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         12283
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+7.9736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0861
_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. Uiso/Uaniso restraints and constraints
C1H \\sim F4 \\sim C1A \\sim C1B \\sim C1K \\sim C1C \\sim C1E \\sim C1J \\sim
C1L \\sim C1D \\sim C1I \\sim C1G \\sim F3: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1K) \\sim Ueq,
Uanis(C1E) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C1C) \\sim Ueq: with sigma of 0.025 and sigma for terminal
atoms of 0.05
3. Others
 Fixed Sof: F4(0.5) C1A(0.5) C1B(0.5) H1B(0.5) C1C(0.5) H1C(0.5) C1D(0.5)
 H1D(0.5) C1E(0.5) H1E(0.5) F3(0.5) C1G(0.5) C1H(0.5) H1H(0.5) C1I(0.5)
 H1I(0.5) C1J(0.5) H1J(0.5) H1K(0.5) H1KA(0.5) C1L(0.5) H1L(0.5)
4.a Free rotating group:
 F2(C42,C43,C44,C45,C46,C47), F4(C1A,C1B,C1C,C1D,C1E), F3(C1G,C1H,C1I,C1J,C1K)
4.b Ternary CH refined with riding coordinates:
 C1(H1), C7(H7)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3), C30(H30), C24(H24), C33(H33), C27(H27), C32(H32),
 C25(H25), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C1B(H1B), C1C(H1C),
  C1D(H1D), C1E(H1E), C1H(H1H), C1I(H1I), C1J(H1J), C1K(H1K), C1K(H1KA),
 C1L(H1L)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,
 H14C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C41(H41A,
 H41B,H41C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C),
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C)
;
_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 0.21756(2) 0.21011(2) 0.54178(2) 0.01535(5) Uani 1 1 d . . . . .
Cl2 Cl 0.22026(8) 0.02917(8) 0.55791(7) 0.0264(2) Uani 1 1 d . . . . .
P1 P -0.04409(7) 0.24021(8) 0.82887(7) 0.0191(2) Uani 1 1 d . . . . .
P2 P 0.01950(8) 0.30281(8) 0.33359(7) 0.0211(2) Uani 1 1 d . . . . .
Cl1 Cl 0.26888(8) 0.37155(8) 0.52514(9) 0.0328(3) Uani 1 1 d . . . . .
O1 O 0.13361(18) 0.21868(19) 0.68163(17) 0.0150(5) Uani 1 1 d . . . . .
O2 O 0.16798(19) 0.2548(2) 0.42262(17) 0.0191(6) Uani 1 1 d . . . . .
N1 N 0.0499(2) 0.3142(2) 0.5643(2) 0.0168(7) Uani 1 1 d . . . . .
N3 N 0.3908(3) 0.1732(3) 0.4233(2) 0.0262(8) Uani 1 1 d . . . . .
N2 N 0.3745(2) 0.1538(2) 0.5969(2) 0.0195(7) Uani 1 1 d . . . . .
C29 C 0.4764(3) 0.1581(3) 0.4419(3) 0.0191(8) Uani 1 1 d . . . . .
C28 C 0.4671(3) 0.1470(3) 0.5394(3) 0.0185(8) Uani 1 1 d . . . . .
C2 C -0.0037(3) 0.3345(3) 0.6483(3) 0.0177(8) Uani 1 1 d . . . . .
C6 C 0.0177(3) 0.3566(3) 0.4921(3) 0.0174(8) Uani 1 1 d . . . . .
C4 C -0.1275(3) 0.4427(3) 0.5873(3) 0.0236(9) Uani 1 1 d . . . . .
H4 H -0.189121 0.486935 0.595319 0.028 Uiso 1 1 calc R U . . .
C5 C -0.0708(3) 0.4224(3) 0.5017(3) 0.0207(8) Uani 1 1 d . . . . .
H5 H -0.092416 0.453107 0.450178 0.025 Uiso 1 1 calc R U . . .
C1 C 0.0473(3) 0.2833(3) 0.7199(2) 0.0181(8) Uani 1 1 d . . . . .
H1 H 0.070797 0.332382 0.734883 0.022 Uiso 1 1 calc R U . . .
C31 C 0.5710(3) 0.1666(3) 0.2834(3) 0.0239(9) Uani 1 1 d . . . . .
C3 C -0.0936(3) 0.3979(3) 0.6620(3) 0.0209(8) Uani 1 1 d . . . . .
H3 H -0.132029 0.410987 0.721267 0.025 Uiso 1 1 calc R U . . .
C30 C 0.5665(3) 0.1537(3) 0.3740(3) 0.0204(8) Uani 1 1 d . . . . .
H30 H 0.625839 0.141874 0.389703 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0887(3) 0.3259(3) 0.4036(3) 0.0189(8) Uani 1 1 d . . . . .
H7 H 0.117818 0.381333 0.368175 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3627(3) 0.1450(3) 0.6856(3) 0.0264(10) Uani 1 1 d . . . . .
H24 H 0.297700 0.148729 0.726724 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1342(3) 0.1936(3) 0.8861(3) 0.0259(9) Uani 1 1 d . . . . .
H11A H 0.148418 0.128842 0.874726 0.039 Uiso 1 1 calc R U . . .
H11B H 0.159610 0.194110 0.935343 0.039 Uiso 1 1 calc R U . . .
H11C H 0.166295 0.232796 0.830943 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3963(3) 0.1813(4) 0.3353(3) 0.0417(14) Uani 1 1 d . . . . .
H33 H 0.336769 0.189754 0.320846 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5481(3) 0.1330(3) 0.5707(3) 0.0249(9) Uani 1 1 d . . . . .
H27 H 0.612725 0.128069 0.528569 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0092(3) 0.1761(3) 0.3742(3) 0.0227(9) Uani 1 1 d . . . . .
C15 C 0.0463(3) 0.0417(3) 0.8159(3) 0.0272(9) Uani 1 1 d . . . . .
H15A H 0.037335 -0.016105 0.804013 0.041 Uiso 1 1 calc R U . . .
H15B H 0.056791 0.029993 0.875467 0.041 Uiso 1 1 calc R U . . .
H15C H 0.103943 0.061117 0.768869 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6673(3) 0.1666(4) 0.2055(3) 0.0269(10) Uani 1 1 d . . . . .
C12 C -0.0463(3) 0.1199(3) 0.8147(3) 0.0231(9) Uani 1 1 d . . . . .
C8 C 0.0222(3) 0.2328(3) 0.9134(3) 0.0233(9) Uani 1 1 d . . . . .
C23 C -0.0335(3) 0.1659(3) 0.4778(3) 0.0258(9) Uani 1 1 d . . . . .
H23A H 0.017043 0.168020 0.503670 0.039 Uiso 1 1 calc R U . . .
H23B H -0.053911 0.105486 0.501561 0.039 Uiso 1 1 calc R U . . .
H23C H -0.091029 0.217515 0.494289 0.039 Uiso 1 1 calc R U . . .
C14 C -0.0670(3) 0.1326(3) 0.7239(3) 0.0272(10) Uani 1 1 d . . . . .
H14A H -0.009441 0.148065 0.673881 0.041 Uiso 1 1 calc R U . . .
H14B H -0.125105 0.183880 0.722175 0.041 Uiso 1 1 calc R U . . .
H14C H -0.079715 0.074059 0.717617 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4825(3) 0.1778(5) 0.2666(3) 0.0429(14) Uani 1 1 d . . . . .
H32 H 0.481898 0.183310 0.206037 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0020(4) 0.3354(3) 0.9283(3) 0.0355(11) Uani 1 1 d . . . . .
H9A H 0.031670 0.373628 0.871171 0.053 Uiso 1 1 calc R U . . .
H9B H 0.031215 0.337284 0.974440 0.053 Uiso 1 1 calc R U . . .
H9C H -0.069597 0.360573 0.948770 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2200(4) 0.2765(4) 0.2081(3) 0.0370(12) Uani 1 1 d . . . . .
H19A H 0.239388 0.304246 0.247424 0.055 Uiso 1 1 calc R U . . .
H19B H 0.260215 0.290790 0.145029 0.055 Uiso 1 1 calc R U . . .
H19C H 0.230474 0.207986 0.226856 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4400(3) 0.1309(4) 0.7202(3) 0.0305(11) Uani 1 1 d . . . . .
H25 H 0.427593 0.124527 0.783905 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5359(3) 0.1260(3) 0.6625(3) 0.0271(10) Uani 1 1 d . . . . .
C22 C 0.1044(3) 0.1012(3) 0.3500(3) 0.0279(10) Uani 1 1 d . . . . .
H22A H 0.128524 0.102369 0.284165 0.042 Uiso 1 1 calc R U . . .
H22B H 0.091286 0.038986 0.380431 0.042 Uiso 1 1 calc R U . . .
H22C H 0.154626 0.114205 0.369999 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7523(3) 0.1718(4) 0.2376(3) 0.0355(12) Uani 1 1 d . . . . .
H41A H 0.812404 0.172755 0.185777 0.053 Uiso 1 1 calc R U . . .
H41B H 0.764257 0.116695 0.283257 0.053 Uiso 1 1 calc R U . . .
H41C H 0.734371 0.229351 0.264281 0.053 Uiso 1 1 calc R U . . .
C10 C -0.0270(4) 0.1755(4) 1.0033(3) 0.0337(11) Uani 1 1 d . . . . .
H10A H -0.099164 0.196835 1.018229 0.051 Uiso 1 1 calc R U . . .
H10B H -0.005201 0.184629 1.051720 0.051 Uiso 1 1 calc R U . . .
H10C H -0.008148 0.108571 0.997566 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1108(4) 0.3175(3) 0.2160(3) 0.0295(10) Uani 1 1 d . . . . .
C18 C 0.0822(4) 0.2759(4) 0.1513(3) 0.0373(12) Uani 1 1 d . . . . .
H18A H 0.094118 0.207128 0.167653 0.056 Uiso 1 1 calc R U . . .
H18B H 0.122456 0.292727 0.088708 0.056 Uiso 1 1 calc R U . . .
H18C H 0.011980 0.301394 0.156404 0.056 Uiso 1 1 calc R U . . .
C13 C -0.1361(4) 0.0887(4) 0.8906(3) 0.0363(11) Uani 1 1 d . . . . .
H13A H -0.146984 0.032157 0.878020 0.054 Uiso 1 1 calc R U . . .
H13B H -0.195328 0.139465 0.892499 0.054 Uiso 1 1 calc R U . . .
H13C H -0.122983 0.074718 0.949200 0.054 Uiso 1 1 calc R U . . .
C21 C -0.0680(4) 0.1608(4) 0.3374(4) 0.0343(11) Uani 1 1 d . . . . .
H21A H -0.130540 0.206213 0.357243 0.051 Uiso 1 1 calc R U . . .
H21B H -0.078774 0.096599 0.360625 0.051 Uiso 1 1 calc R U . . .
H21C H -0.043976 0.169829 0.270924 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0940(5) 0.4245(4) 0.1851(3) 0.0412(13) Uani 1 1 d . . . . .
H17A H 0.024253 0.450082 0.187949 0.062 Uiso 1 1 calc R U . . .
H17B H 0.135936 0.438121 0.122552 0.062 Uiso 1 1 calc R U . . .
H17C H 0.110927 0.453711 0.225005 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6526(4) 0.2523(5) 0.1326(4) 0.0576(19) Uani 1 1 d . . . . .
H39A H 0.630993 0.309995 0.159597 0.086 Uiso 1 1 calc R U . . .
H39B H 0.602095 0.247886 0.107657 0.086 Uiso 1 1 calc R U . . .
H39C H 0.715197 0.253727 0.083865 0.086 Uiso 1 1 calc R U . . .
C40 C 0.6966(4) 0.0750(5) 0.1663(4) 0.0484(15) Uani 1 1 d . . . . .
H40A H 0.758031 0.074602 0.115756 0.073 Uiso 1 1 calc R U . . .
H40B H 0.643743 0.070698 0.144496 0.073 Uiso 1 1 calc R U . . .
H40C H 0.706922 0.021130 0.213628 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6222(3) 0.1130(4) 0.6995(3) 0.0377(13) Uani 1 1 d . . . . .
C36 C 0.7173(3) 0.1269(4) 0.6238(3) 0.0412(13) Uani 1 1 d . . . . .
H36A H 0.735437 0.081012 0.582716 0.062 Uiso 1 1 calc R U . . .
H36B H 0.770791 0.117683 0.650342 0.062 Uiso 1 1 calc R U . . .
H36C H 0.706797 0.190855 0.589908 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6389(4) 0.0145(5) 0.7531(4) 0.062(2) Uani 1 1 d . . . . .
H37A H 0.576914 0.004487 0.799566 0.093 Uiso 1 1 calc R U . . .
H37B H 0.689672 0.007448 0.782273 0.093 Uiso 1 1 calc R U . . .
H37C H 0.661002 -0.032015 0.711966 0.093 Uiso 1 1 calc R U . . .
C35 C 0.5952(4) 0.1901(6) 0.7611(4) 0.072(2) Uani 1 1 d . . . . .
H35A H 0.589723 0.252703 0.723793 0.108 Uiso 1 1 calc R U . . .
H35B H 0.647088 0.179675 0.789766 0.108 Uiso 1 1 calc R U . . .
H35C H 0.531806 0.186261 0.808075 0.108 Uiso 1 1 calc R U . . .
F2 F 0.3376(5) 0.2850(5) -0.1231(6) 0.247(6) Uani 1 1 d G . . A -1
C42 C 0.2894(3) 0.3718(4) -0.1534(4) 0.109(4) Uani 1 1 d G . . A -1
C43 C 0.2569(5) 0.4411(6) -0.0990(4) 0.147(5) Uani 1 1 d G . . A -1
H43 H 0.268026 0.428386 -0.041442 0.176 Uiso 1 1 calc R U . A -1
C44 C 0.2076(6) 0.5300(5) -0.1307(5) 0.124(4) Uani 1 1 d G . . A -1
H44 H 0.184763 0.578654 -0.094485 0.148 Uiso 1 1 calc R U . A -1
C45 C 0.1917(5) 0.5479(4) -0.2152(5) 0.133(5) Uani 1 1 d G . . A -1
H45 H 0.157917 0.608484 -0.236500 0.160 Uiso 1 1 calc R U . A -1
C46 C 0.2254(5) 0.4766(5) -0.2684(4) 0.114(4) Uani 1 1 d G . . A -1
H46 H 0.214562 0.488946 -0.325988 0.137 Uiso 1 1 calc R U . A -1
C47 C 0.2748(5) 0.3874(4) -0.2377(4) 0.102(3) Uani 1 1 d G . . A -1
H47 H 0.297894 0.338549 -0.273692 0.123 Uiso 1 1 calc R U . A -1
F4 F 0.6519(12) 0.3539(11) 0.3488(9) 0.195(7) Uani 0.5 1 d G U P B -1
C1A C 0.6194(8) 0.3649(7) 0.4375(9) 0.116(6) Uani 0.5 1 d G U P B -1
C1B C 0.5202(7) 0.3687(6) 0.4848(10) 0.086(5) Uani 0.5 1 d G U P B -1
H1B H 0.475581 0.363631 0.455919 0.103 Uiso 0.5 1 calc R U P B -1
C1C C 0.4874(8) 0.3800(8) 0.5758(10) 0.127(7) Uani 0.5 1 d G U P B -1
H1C H 0.419740 0.382793 0.609625 0.153 Uiso 0.5 1 calc R U P B -1
C1D C 0.5534(10) 0.3873(9) 0.6177(9) 0.112(6) Uani 0.5 1 d G U P B -1
H1D H 0.530696 0.395036 0.679712 0.134 Uiso 0.5 1 calc R U P B -1
C1E C 0.6529(10) 0.3833(11) 0.5682(10) 0.107(6) Uani 0.5 1 d G U P B -1
H1E H 0.696919 0.382390 0.600200 0.128 Uiso 0.5 1 calc R U P B -1
F3 F 0.5645(16) 0.3839(16) 0.3094(13) 0.258(9) Uani 0.5 1 d G U P B 1
C1G C 0.5822(10) 0.3887(10) 0.3863(10) 0.160(8) Uani 0.5 1 d G U P B 1
C1H C 0.5022(8) 0.4071(13) 0.4626(13) 0.194(10) Uani 0.5 1 d G U P B 1
H1H H 0.436320 0.416117 0.461316 0.232 Uiso 0.5 1 calc R U P B 1
C1I C 0.5210(11) 0.4119(16) 0.5413(11) 0.187(10) Uani 0.5 1 d G U P B 1
H1I H 0.467413 0.424381 0.594399 0.225 Uiso 0.5 1 calc R U P B 1
C1J C 0.6180(13) 0.3986(11) 0.5426(9) 0.165(10) Uani 0.5 1 d G U P B 1
H1J H 0.630410 0.401934 0.596424 0.198 Uiso 0.5 1 calc R U P B 1
C1K C 0.6969(9) 0.3802(8) 0.4647(11) 0.136(4) Uani 1 1 d G U . . .
H1K H 0.761332 0.387009 0.427082 0.163 Uiso 0.5 1 calc R U P B -1
H1KA H 0.760665 0.358976 0.472985 0.163 Uiso 0.5 1 calc R U P B 1
C1L C 0.694(2) 0.3892(18) 0.374(2) 0.135(7) Uani 0.5 1 d . U P B 1
H1L H 0.746927 0.394339 0.318760 0.162 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl2 2.6490(11) . ?
U1 Cl1 2.6577(12) . ?
U1 O1 2.152(2) . ?
U1 O2 2.158(3) . ?
U1 N1 2.482(3) . ?
U1 N3 2.597(3) . ?
U1 N2 2.608(3) . ?
P1 C1 1.889(4) . ?
P1 C12 1.877(5) . ?
P1 C8 1.885(4) . ?
P2 C7 1.888(4) . ?
P2 C20 1.883(4) . ?
P2 C16 1.892(5) . ?
O1 C1 1.407(5) . ?
O2 C7 1.410(5) . ?
N1 C2 1.352(5) . ?
N1 C6 1.345(5) . ?
N3 C29 1.340(5) . ?
N3 C33 1.352(5) . ?
N2 C28 1.346(5) . ?
N2 C24 1.338(5) . ?
C29 C28 1.481(5) . ?
C29 C30 1.388(5) . ?
C28 C27 1.393(5) . ?
C2 C1 1.517(5) . ?
C2 C3 1.379(6) . ?
C6 C5 1.382(6) . ?
C6 C7 1.518(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C4 C3 1.398(6) . ?
C5 H5 0.9500 . ?
C1 H1 1.0000 . ?
C31 C30 1.388(5) . ?
C31 C38 1.527(5) . ?
C31 C32 1.378(6) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C7 H7 1.0000 . ?
C24 H24 0.9500 . ?
C24 C25 1.375(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C8 1.531(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.356(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.390(6) . ?
C20 C23 1.532(6) . ?
C20 C22 1.524(6) . ?
C20 C21 1.537(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.532(6) . ?
C38 C41 1.534(6) . ?
C38 C39 1.532(7) . ?
C38 C40 1.530(7) . ?
C12 C14 1.536(6) . ?
C12 C13 1.549(6) . ?
C8 C9 1.540(6) . ?
C8 C10 1.533(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C16 1.525(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(6) . ?
C26 C34 1.526(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 C18 1.542(6) . ?
C16 C17 1.535(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C34 C36 1.527(7) . ?
C34 C37 1.517(9) . ?
C34 C35 1.569(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
F2 C42 1.3582 . ?
C42 C43 1.3854 . ?
C42 C47 1.3855 . ?
C43 H43 0.9500 . ?
C43 C44 1.3948 . ?
C44 H44 0.9500 . ?
C44 C45 1.3961 . ?
C45 H45 0.9500 . ?
C45 C46 1.3926 . ?
C46 H46 0.9500 . ?
C46 C47 1.3938 . ?
C47 H47 0.9500 . ?
F4 C1A 1.3581 . ?
F4 F3 1.535(19) . ?
F4 C1G 1.05(2) . ?
F4 C1L 1.13(2) . ?
C1A C1B 1.3861 . ?
C1A C1G 1.074(15) . ?
C1A C1H 1.604(15) . ?
C1A C1I 1.908(19) . ?
C1A C1J 1.849(17) . ?
C1A C1K 1.442(13) . ?
C1A C1L 1.29(3) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3947 . ?
C1B C1G 1.52(2) . ?
C1B C1H 0.64(2) . ?
C1B C1I 1.23(2) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3944 . ?
C1C C1H 1.70(2) . ?
C1C C1I 0.77(2) . ?
C1C C1J 1.89(2) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3947 . ?
C1D C1I 1.39(2) . ?
C1D C1J 1.25(2) . ?
C1E H1E 0.9500 . ?
C1E C1J 0.719(18) . ?
C1E C1K 1.55(2) . ?
F3 C1G 1.3573 . ?
C1G C1H 1.3863 . ?
C1G C1L 1.60(3) . ?
C1H H1H 0.9500 . ?
C1H C1I 1.3939 . ?
C1I H1I 0.9500 . ?
C1I C1J 1.3947 . ?
C1J H1J 0.9500 . ?
C1J C1K 1.3948 . ?
C1K H1K 0.9500 . ?
C1K H1KA 0.9500 . ?
C1K C1L 1.43(3) . ?
C1L H1L 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 U1 Cl1 163.41(3) . . ?
O1 U1 Cl2 93.95(8) . . ?
O1 U1 Cl1 90.56(8) . . ?
O1 U1 O2 129.21(10) . . ?
O1 U1 N1 65.63(10) . . ?
O1 U1 N3 147.41(10) . . ?
O1 U1 N2 86.50(9) . . ?
O2 U1 Cl2 95.90(8) . . ?
O2 U1 Cl1 93.56(8) . . ?
O2 U1 N1 64.87(10) . . ?
O2 U1 N3 83.12(10) . . ?
O2 U1 N2 143.71(10) . . ?
N1 U1 Cl2 114.05(8) . . ?
N1 U1 Cl1 82.32(8) . . ?
N1 U1 N3 143.29(11) . . ?
N1 U1 N2 145.54(10) . . ?
N3 U1 Cl2 85.40(9) . . ?
N3 U1 Cl1 82.24(9) . . ?
N3 U1 N2 60.92(10) . . ?
N2 U1 Cl2 86.44(8) . . ?
N2 U1 Cl1 77.91(8) . . ?
C12 P1 C1 104.34(18) . . ?
C12 P1 C8 111.38(19) . . ?
C8 P1 C1 100.61(18) . . ?
C7 P2 C16 100.89(19) . . ?
C20 P2 C7 105.17(18) . . ?
C20 P2 C16 110.9(2) . . ?
C1 O1 U1 130.3(2) . . ?
C7 O2 U1 131.6(2) . . ?
C2 N1 U1 119.0(2) . . ?
C6 N1 U1 119.7(3) . . ?
C6 N1 C2 120.9(3) . . ?
C29 N3 U1 123.8(3) . . ?
C29 N3 C33 117.0(4) . . ?
C33 N3 U1 118.7(3) . . ?
C28 N2 U1 122.7(2) . . ?
C24 N2 U1 118.6(3) . . ?
C24 N2 C28 117.9(3) . . ?
N3 C29 C28 115.1(3) . . ?
N3 C29 C30 121.9(4) . . ?
C30 C29 C28 123.0(4) . . ?
N2 C28 C29 115.9(3) . . ?
N2 C28 C27 121.3(4) . . ?
C27 C28 C29 122.8(4) . . ?
N1 C2 C1 113.0(3) . . ?
N1 C2 C3 120.6(4) . . ?
C3 C2 C1 126.4(4) . . ?
N1 C6 C5 120.9(4) . . ?
N1 C6 C7 113.2(3) . . ?
C5 C6 C7 125.9(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
P1 C1 H1 105.5 . . ?
O1 C1 P1 118.5(3) . . ?
O1 C1 C2 109.7(3) . . ?
O1 C1 H1 105.5 . . ?
C2 C1 P1 111.2(3) . . ?
C2 C1 H1 105.5 . . ?
C30 C31 C38 123.1(4) . . ?
C32 C31 C30 116.0(4) . . ?
C32 C31 C38 120.8(4) . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
P2 C7 H7 106.0 . . ?
O2 C7 P2 118.6(3) . . ?
O2 C7 C6 108.7(3) . . ?
O2 C7 H7 106.0 . . ?
C6 C7 P2 110.9(3) . . ?
C6 C7 H7 106.0 . . ?
N2 C24 H24 118.3 . . ?
N2 C24 C25 123.3(4) . . ?
C25 C24 H24 118.3 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
N3 C33 H33 118.4 . . ?
N3 C33 C32 123.2(4) . . ?
C32 C33 H33 118.4 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C23 C20 P2 106.0(3) . . ?
C23 C20 C21 107.6(4) . . ?
C22 C20 P2 116.9(3) . . ?
C22 C20 C23 108.6(3) . . ?
C22 C20 C21 110.1(4) . . ?
C21 C20 P2 107.1(3) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C31 C38 C41 111.8(3) . . ?
C31 C38 C39 109.5(4) . . ?
C31 C38 C40 108.8(4) . . ?
C39 C38 C41 108.0(4) . . ?
C40 C38 C41 108.1(4) . . ?
C40 C38 C39 110.7(5) . . ?
C15 C12 P1 117.5(3) . . ?
C15 C12 C14 109.2(4) . . ?
C15 C12 C13 108.7(4) . . ?
C14 C12 P1 106.0(3) . . ?
C14 C12 C13 107.2(4) . . ?
C13 C12 P1 107.7(3) . . ?
C11 C8 P1 117.5(3) . . ?
C11 C8 C9 108.4(4) . . ?
C11 C8 C10 109.3(4) . . ?
C9 C8 P1 104.3(3) . . ?
C10 C8 P1 108.8(3) . . ?
C10 C8 C9 108.1(4) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C34 122.7(4) . . ?
C25 C26 C27 116.3(4) . . ?
C25 C26 C34 120.9(4) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 . . ?
C19 C16 P2 116.8(3) . . ?
C19 C16 C18 108.9(4) . . ?
C19 C16 C17 109.9(4) . . ?
C18 C16 P2 109.5(3) . . ?
C17 C16 P2 104.3(3) . . ?
C17 C16 C18 107.0(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
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 . . ?
C26 C34 C36 112.1(4) . . ?
C26 C34 C35 108.1(4) . . ?
C36 C34 C35 107.1(5) . . ?
C37 C34 C26 108.7(5) . . ?
C37 C34 C36 109.5(4) . . ?
C37 C34 C35 111.3(5) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F2 C42 C43 118.7 . . ?
F2 C42 C47 118.7 . . ?
C43 C42 C47 122.6 . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.3 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.9 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 118.3 . . ?
C42 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C1A F4 F3 110.0(10) . . ?
C1G F4 C1A 51.0(9) . . ?
C1G F4 F3 59.9(9) . . ?
C1G F4 C1L 94(2) . . ?
C1L F4 C1A 61.4(18) . . ?
C1L F4 F3 137(2) . . ?
F4 C1A C1B 118.6 . . ?
F4 C1A C1H 107.2(9) . . ?
F4 C1A C1I 152.3(7) . . ?
F4 C1A C1J 158.1(6) . . ?
F4 C1A C1K 111.1(8) . . ?
C1B C1A C1H 23.2(8) . . ?
C1B C1A C1I 40.1(7) . . ?
C1B C1A C1J 81.8(6) . . ?
C1B C1A C1K 130.0(8) . . ?
C1G C1A F4 49.6(11) . . ?
C1G C1A C1B 75.2(11) . . ?
C1G C1A C1H 58.4(7) . . ?
C1G C1A C1I 102.7(10) . . ?
C1G C1A C1J 139.9(13) . . ?
C1G C1A C1K 142.7(15) . . ?
C1G C1A C1L 84.7(17) . . ?
C1H C1A C1I 45.8(5) . . ?
C1H C1A C1J 88.7(9) . . ?
C1J C1A C1I 43.5(4) . . ?
C1K C1A C1H 133.1(12) . . ?
C1K C1A C1I 91.1(9) . . ?
C1K C1A C1J 48.2(5) . . ?
C1L C1A F4 50.7(12) . . ?
C1L C1A C1B 156.6(16) . . ?
C1L C1A C1H 133.6(18) . . ?
C1L C1A C1I 138.4(15) . . ?
C1L C1A C1J 107.4(12) . . ?
C1L C1A C1K 63.1(12) . . ?
C1A C1B H1B 120.9 . . ?
C1A C1B C1C 118.3 . . ?
C1A C1B C1G 43.1(5) . . ?
C1C C1B H1B 120.9 . . ?
C1C C1B C1G 153.2(7) . . ?
C1G C1B H1B 80.9 . . ?
C1H C1B C1A 97.9(16) . . ?
C1H C1B H1B 64.8 . . ?
C1H C1B C1C 107(2) . . ?
C1H C1B C1G 65.7(17) . . ?
C1H C1B C1I 91(2) . . ?
C1I C1B C1A 93.4(8) . . ?
C1I C1B H1B 139.1 . . ?
C1I C1B C1C 33.4(10) . . ?
C1I C1B C1G 119.9(12) . . ?
C1B C1C H1C 119.8 . . ?
C1B C1C C1H 21.0(7) . . ?
C1B C1C C1J 79.9(5) . . ?
C1D C1C C1B 120.5 . . ?
C1D C1C H1C 119.8 . . ?
C1D C1C C1H 125.2(5) . . ?
C1D C1C C1J 41.3(5) . . ?
C1H C1C H1C 111.1 . . ?
C1H C1C C1J 84.5(7) . . ?
C1I C1C C1B 61.6(17) . . ?
C1I C1C H1C 139.9 . . ?
C1I C1C C1D 73.5(17) . . ?
C1I C1C C1H 54.1(15) . . ?
C1I C1C C1J 40.0(13) . . ?
C1J C1C H1C 158.8 . . ?
C1C C1D H1D 120.1 . . ?
C1C C1D C1E 119.9 . . ?
C1E C1D H1D 120.1 . . ?
C1I C1D C1C 32.1(9) . . ?
C1I C1D H1D 140.3 . . ?
C1I C1D C1E 94.4(7) . . ?
C1J C1D C1C 91.3(8) . . ?
C1J C1D H1D 146.5 . . ?
C1J C1D C1E 30.9(8) . . ?
C1J C1D C1I 63.5(9) . . ?
C1D C1E H1E 117.6 . . ?
C1D C1E C1K 124.8(5) . . ?
C1J C1E C1D 63.5(16) . . ?
C1J C1E H1E 163.3 . . ?
C1J C1E C1K 63.9(15) . . ?
C1K C1E H1E 117.6 . . ?
C1G F3 F4 42.1(7) . . ?
F4 C1G C1A 79.4(11) . . ?
F4 C1G C1B 132.2(15) . . ?
F4 C1G F3 78.0(9) . . ?
F4 C1G C1H 156.8(13) . . ?
F4 C1G C1L 45.1(13) . . ?
C1A C1G C1B 61.7(10) . . ?
C1A C1G F3 154.4(9) . . ?
C1A C1G C1H 80.3(10) . . ?
C1A C1G C1L 53.3(13) . . ?
C1B C1G C1L 114.0(12) . . ?
F3 C1G C1B 129.3(6) . . ?
F3 C1G C1H 118.7 . . ?
F3 C1G C1L 114.6(11) . . ?
C1H C1G C1B 24.8(8) . . ?
C1H C1G C1L 125.9(11) . . ?
C1A C1H C1C 92.5(9) . . ?
C1A C1H H1H 157.4 . . ?
C1B C1H C1A 58.9(12) . . ?
C1B C1H C1C 51.6(18) . . ?
C1B C1H C1G 89.5(19) . . ?
C1B C1H H1H 117.7 . . ?
C1B C1H C1I 62(2) . . ?
C1C C1H H1H 101.6 . . ?
C1G C1H C1A 41.3(6) . . ?
C1G C1H C1C 133.5(8) . . ?
C1G C1H H1H 120.8 . . ?
C1G C1H C1I 118.3 . . ?
C1I C1H C1A 78.7(6) . . ?
C1I C1H C1C 26.6(8) . . ?
C1I C1H H1H 120.8 . . ?
C1A C1I H1I 168.6 . . ?
C1B C1I C1A 46.5(6) . . ?
C1B C1I C1D 135(2) . . ?
C1B C1I C1H 27.2(10) . . ?
C1B C1I H1I 124.0 . . ?
C1B C1I C1J 109.5(8) . . ?
C1C C1I C1A 120(2) . . ?
C1C C1I C1B 85(2) . . ?
C1C C1I C1D 74.3(17) . . ?
C1C C1I C1H 99(2) . . ?
C1C C1I H1I 49.1 . . ?
C1C C1I C1J 119(2) . . ?
C1D C1I C1A 112.6(12) . . ?
C1D C1I C1H 162.1(13) . . ?
C1D C1I H1I 69.0 . . ?
C1D C1I C1J 53.4(10) . . ?
C1H C1I C1A 55.5(4) . . ?
C1H C1I H1I 119.8 . . ?
C1H C1I C1J 120.5 . . ?
C1J C1I C1A 66.0(4) . . ?
C1J C1I H1I 119.8 . . ?
C1A C1J C1C 79.2(7) . . ?
C1A C1J H1J 165.5 . . ?
C1C C1J H1J 107.6 . . ?
C1D C1J C1A 124.5(13) . . ?
C1D C1J C1C 47.4(7) . . ?
C1D C1J C1I 63.0(12) . . ?
C1D C1J H1J 60.3 . . ?
C1D C1J C1K 161.9(15) . . ?
C1E C1J C1A 132(2) . . ?
C1E C1J C1C 129(2) . . ?
C1E C1J C1D 85.6(17) . . ?
C1E C1J C1I 148(2) . . ?
C1E C1J H1J 34.5 . . ?
C1E C1J C1K 88.6(19) . . ?
C1I C1J C1A 70.5(5) . . ?
C1I C1J C1C 20.8(9) . . ?
C1I C1J H1J 120.1 . . ?
C1I C1J C1K 119.8 . . ?
C1K C1J C1A 50.4(5) . . ?
C1K C1J C1C 129.2(8) . . ?
C1K C1J H1J 120.1 . . ?
C1A C1K C1E 105.6(11) . . ?
C1A C1K H1K 127.2 . . ?
C1A C1K H1KA 149.9 . . ?
C1E C1K H1K 127.2 . . ?
C1E C1K H1KA 88.2 . . ?
C1J C1K C1A 81.3(8) . . ?
C1J C1K C1E 27.6(8) . . ?
C1J C1K H1K 149.1 . . ?
C1J C1K H1KA 115.7 . . ?
C1J C1K C1L 128.6(12) . . ?
H1K C1K H1KA 46.4 . . ?
C1L C1K C1A 53.1(12) . . ?
C1L C1K C1E 156.1(15) . . ?
C1L C1K H1K 75.0 . . ?
C1L C1K H1KA 115.7 . . ?
F4 C1L C1A 68.0(13) . . ?
F4 C1L C1G 41.1(12) . . ?
F4 C1L C1K 128(3) . . ?
F4 C1L H1L 96.5 . . ?
C1A C1L C1G 42.0(10) . . ?
C1A C1L C1K 63.8(16) . . ?
C1A C1L H1L 163.7 . . ?
C1G C1L H1L 128.1 . . ?
C1K C1L C1G 104(2) . . ?
C1K C1L H1L 128.1 . . ?

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 O1 C1 P1 147.09(19) . . . . ?
U1 O1 C1 C2 18.0(5) . . . . ?
U1 O2 C7 P2 -143.2(2) . . . . ?
U1 O2 C7 C6 -15.4(5) . . . . ?
U1 N1 C2 C1 -3.6(4) . . . . ?
U1 N1 C2 C3 174.8(3) . . . . ?
U1 N1 C6 C5 -173.2(3) . . . . ?
U1 N1 C6 C7 5.6(4) . . . . ?
U1 N3 C29 C28 10.3(5) . . . . ?
U1 N3 C29 C30 -169.4(3) . . . . ?
U1 N3 C33 C32 169.6(5) . . . . ?
U1 N2 C28 C29 -9.8(5) . . . . ?
U1 N2 C28 C27 168.6(3) . . . . ?
U1 N2 C24 C25 -169.1(4) . . . . ?
N1 C2 C1 P1 -139.7(3) . . . . ?
N1 C2 C1 O1 -6.7(5) . . . . ?
N1 C2 C3 C4 -1.6(6) . . . . ?
N1 C6 C5 C4 -1.4(6) . . . . ?
N1 C6 C7 P2 135.9(3) . . . . ?
N1 C6 C7 O2 3.9(5) . . . . ?
N3 C29 C28 N2 -0.2(6) . . . . ?
N3 C29 C28 C27 -178.5(4) . . . . ?
N3 C29 C30 C31 1.0(7) . . . . ?
N3 C33 C32 C31 -0.6(10) . . . . ?
N2 C28 C27 C26 -0.4(7) . . . . ?
N2 C24 C25 C26 0.6(8) . . . . ?
C29 N3 C33 C32 -2.2(9) . . . . ?
C29 C28 C27 C26 177.9(4) . . . . ?
C28 N2 C24 C25 1.0(7) . . . . ?
C28 C29 C30 C31 -178.6(4) . . . . ?
C28 C27 C26 C25 1.9(7) . . . . ?
C28 C27 C26 C34 -178.5(5) . . . . ?
C2 N1 C6 C5 0.2(6) . . . . ?
C2 N1 C6 C7 179.0(3) . . . . ?
C6 N1 C2 C1 -177.0(3) . . . . ?
C6 N1 C2 C3 1.3(6) . . . . ?
C5 C6 C7 P2 -45.3(5) . . . . ?
C5 C6 C7 O2 -177.4(4) . . . . ?
C5 C4 C3 C2 0.4(6) . . . . ?
C1 P1 C12 C15 69.7(3) . . . . ?
C1 P1 C12 C14 -52.7(3) . . . . ?
C1 P1 C12 C13 -167.3(3) . . . . ?
C1 P1 C8 C11 -41.0(4) . . . . ?
C1 P1 C8 C9 79.0(3) . . . . ?
C1 P1 C8 C10 -165.8(3) . . . . ?
C1 C2 C3 C4 176.5(4) . . . . ?
C3 C2 C1 P1 42.1(5) . . . . ?
C3 C2 C1 O1 175.1(4) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C30 C29 C28 N2 179.4(4) . . . . ?
C30 C29 C28 C27 1.1(7) . . . . ?
C30 C31 C38 C41 -12.0(7) . . . . ?
C30 C31 C38 C39 -131.6(5) . . . . ?
C30 C31 C38 C40 107.3(5) . . . . ?
C30 C31 C32 C33 3.5(9) . . . . ?
C7 P2 C20 C23 51.4(3) . . . . ?
C7 P2 C20 C22 -69.9(3) . . . . ?
C7 P2 C20 C21 166.1(3) . . . . ?
C7 P2 C16 C19 40.5(4) . . . . ?
C7 P2 C16 C18 164.9(3) . . . . ?
C7 P2 C16 C17 -80.9(3) . . . . ?
C7 C6 C5 C4 179.9(4) . . . . ?
C24 N2 C28 C29 -179.5(4) . . . . ?
C24 N2 C28 C27 -1.1(6) . . . . ?
C24 C25 C26 C27 -2.0(7) . . . . ?
C24 C25 C26 C34 178.4(5) . . . . ?
C33 N3 C29 C28 -178.4(4) . . . . ?
C33 N3 C29 C30 2.0(7) . . . . ?
C27 C26 C34 C36 10.6(7) . . . . ?
C27 C26 C34 C37 -110.6(5) . . . . ?
C27 C26 C34 C35 128.4(6) . . . . ?
C20 P2 C7 O2 39.5(3) . . . . ?
C20 P2 C7 C6 -87.2(3) . . . . ?
C20 P2 C16 C19 -70.5(4) . . . . ?
C20 P2 C16 C18 53.8(4) . . . . ?
C20 P2 C16 C17 168.1(3) . . . . ?
C38 C31 C30 C29 177.5(4) . . . . ?
C38 C31 C32 C33 -177.6(5) . . . . ?
C12 P1 C1 O1 -39.5(3) . . . . ?
C12 P1 C1 C2 88.9(3) . . . . ?
C12 P1 C8 C11 69.1(4) . . . . ?
C12 P1 C8 C9 -170.9(3) . . . . ?
C12 P1 C8 C10 -55.7(3) . . . . ?
C8 P1 C1 O1 76.0(3) . . . . ?
C8 P1 C1 C2 -155.6(3) . . . . ?
C8 P1 C12 C15 -38.0(4) . . . . ?
C8 P1 C12 C14 -160.4(3) . . . . ?
C8 P1 C12 C13 85.0(3) . . . . ?
C32 C31 C30 C29 -3.7(7) . . . . ?
C32 C31 C38 C41 169.2(5) . . . . ?
C32 C31 C38 C39 49.6(7) . . . . ?
C32 C31 C38 C40 -71.5(6) . . . . ?
C25 C26 C34 C36 -169.9(5) . . . . ?
C25 C26 C34 C37 68.9(6) . . . . ?
C25 C26 C34 C35 -52.0(7) . . . . ?
C16 P2 C7 O2 -75.9(3) . . . . ?
C16 P2 C7 C6 157.3(3) . . . . ?
C16 P2 C20 C23 159.6(3) . . . . ?
C16 P2 C20 C22 38.4(4) . . . . ?
C16 P2 C20 C21 -85.7(3) . . . . ?
F2 C42 C43 C44 179.9 . . . . ?
F2 C42 C47 C46 -179.9 . . . . ?
C42 C43 C44 C45 0.1 . . . . ?
C43 C42 C47 C46 -0.1 . . . . ?
C43 C44 C45 C46 -0.1 . . . . ?
C44 C45 C46 C47 0.1 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C47 C42 C43 C44 0.1 . . . . ?
F4 C1A C1B C1C -180.0 . . . . ?
F4 C1A C1B C1G -24.7(11) . . . . ?
F4 C1A C1B C1H -65(2) . . . . ?
F4 C1A C1B C1I -156.5(11) . . . . ?
F4 C1A C1G C1B 151.2(11) . . . . ?
F4 C1A C1G F3 28.4(13) . . . . ?
F4 C1A C1G C1H 168.7(12) . . . . ?
F4 C1A C1G C1L -40.8(18) . . . . ?
F4 C1A C1H C1B 123.4(18) . . . . ?
F4 C1A C1H C1C 164.5(6) . . . . ?
F4 C1A C1H C1G -9.0(10) . . . . ?
F4 C1A C1H C1I -172.6(7) . . . . ?
F4 C1A C1J C1C 165.4(11) . . . . ?
F4 C1A C1J C1D 180.0 . . . . ?
F4 C1A C1J C1E -61(4) . . . . ?
F4 C1A C1J C1I 145.8(19) . . . . ?
F4 C1A C1J C1K -21.8(18) . . . . ?
F4 C1A C1K C1E -175.5(7) . . . . ?
F4 C1A C1K C1J 171.4(7) . . . . ?
F4 C1A C1K C1L 16.9(15) . . . . ?
F4 C1A C1L C1G 40.0(18) . . . . ?
F4 C1A C1L C1K -159.5(19) . . . . ?
F4 F3 C1G C1A -28.6(13) . . . . ?
F4 F3 C1G C1B -135.5(17) . . . . ?
F4 F3 C1G C1H -162.7(15) . . . . ?
F4 F3 C1G C1L 27.0(16) . . . . ?
F4 C1G C1H C1A 29(2) . . . . ?
F4 C1G C1H C1B -10(3) . . . . ?
F4 C1G C1H C1C 20(4) . . . . ?
F4 C1G C1H C1I 47(3) . . . . ?
F4 C1G C1L C1A -115(3) . . . . ?
F4 C1G C1L C1K -133(3) . . . . ?
C1A F4 F3 C1G 10.0(4) . . . . ?
C1A F4 C1G C1B -34.9(11) . . . . ?
C1A F4 C1G F3 -167.9(5) . . . . ?
C1A F4 C1G C1H -29(2) . . . . ?
C1A F4 C1G C1L 48(2) . . . . ?
C1A F4 C1L C1G -41.0(17) . . . . ?
C1A F4 C1L C1K 23(2) . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1A C1B C1C C1H 109.4(15) . . . . ?
C1A C1B C1C C1I 46.2(18) . . . . ?
C1A C1B C1C C1J 8.3(7) . . . . ?
C1A C1B C1G F4 39.7(12) . . . . ?
C1A C1B C1G F3 152.0(11) . . . . ?
C1A C1B C1G C1H -134.9(15) . . . . ?
C1A C1B C1G C1L -10.5(12) . . . . ?
C1A C1B C1H C1C -123.0(7) . . . . ?
C1A C1B C1H C1G 29.2(8) . . . . ?
C1A C1B C1H C1I -93.6(9) . . . . ?
C1A C1B C1I C1C -140.4(15) . . . . ?
C1A C1B C1I C1D -78.5(19) . . . . ?
C1A C1B C1I C1H 98.0(16) . . . . ?
C1A C1B C1I C1J -21.1(10) . . . . ?
C1A C1G C1H C1B -39.3(14) . . . . ?
C1A C1G C1H C1C -9.0(14) . . . . ?
C1A C1G C1H C1I 18.3(8) . . . . ?
C1A C1G C1L F4 115(3) . . . . ?
C1A C1G C1L C1K -18.0(14) . . . . ?
C1A C1H C1I C1B -60.6(14) . . . . ?
C1A C1H C1I C1C -120(2) . . . . ?
C1A C1H C1I C1D -53(3) . . . . ?
C1A C1H C1I C1J 12.2(6) . . . . ?
C1A C1I C1J C1C -112(3) . . . . ?
C1A C1I C1J C1D -148.7(18) . . . . ?
C1A C1I C1J C1E -140(4) . . . . ?
C1A C1I C1J C1K 11.0(5) . . . . ?
C1A C1J C1K C1E -152(2) . . . . ?
C1A C1J C1K C1L 26.1(15) . . . . ?
C1A C1K C1L F4 -24(2) . . . . ?
C1A C1K C1L C1G 13.3(10) . . . . ?
C1B C1A C1G F4 -151.2(11) . . . . ?
C1B C1A C1G F3 -122.8(18) . . . . ?
C1B C1A C1G C1H 17.5(8) . . . . ?
C1B C1A C1G C1L 168.0(13) . . . . ?
C1B C1A C1H C1C 41.2(15) . . . . ?
C1B C1A C1H C1G -132(2) . . . . ?
C1B C1A C1H C1I 64(2) . . . . ?
C1B C1A C1J C1C 5.6(4) . . . . ?
C1B C1A C1J C1D 20.2(16) . . . . ?
C1B C1A C1J C1E 139(3) . . . . ?
C1B C1A C1J C1I -14.0(7) . . . . ?
C1B C1A C1J C1K 178.4(9) . . . . ?
C1B C1A C1K C1E 11.0(18) . . . . ?
C1B C1A C1K C1J -2.1(12) . . . . ?
C1B C1A C1K C1L -156.6(19) . . . . ?
C1B C1A C1L F4 -71(3) . . . . ?
C1B C1A C1L C1G -30(3) . . . . ?
C1B C1A C1L C1K 130(3) . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1B C1C C1D C1I 41.5(17) . . . . ?
C1B C1C C1D C1J 12.4(10) . . . . ?
C1B C1C C1H C1A -45.9(9) . . . . ?
C1B C1C C1H C1G -40.0(12) . . . . ?
C1B C1C C1H C1I -104(2) . . . . ?
C1B C1C C1I C1A -32.1(11) . . . . ?
C1B C1C C1I C1D -139.5(13) . . . . ?
C1B C1C C1I C1H 23.3(5) . . . . ?
C1B C1C C1I C1J -109.6(17) . . . . ?
C1B C1C C1J C1A -5.6(4) . . . . ?
C1B C1C C1J C1D -169.1(9) . . . . ?
C1B C1C C1J C1E -141(3) . . . . ?
C1B C1C C1J C1I 57(2) . . . . ?
C1B C1C C1J C1K -12.7(12) . . . . ?
C1B C1G C1H C1A 39.3(14) . . . . ?
C1B C1G C1H C1C 30.3(10) . . . . ?
C1B C1G C1H C1I 57.5(16) . . . . ?
C1B C1G C1L F4 126(2) . . . . ?
C1B C1G C1L C1A 11.6(13) . . . . ?
C1B C1G C1L C1K -6(2) . . . . ?
C1B C1H C1I C1A 60.6(14) . . . . ?
C1B C1H C1I C1C -59(2) . . . . ?
C1B C1H C1I C1D 8(3) . . . . ?
C1B C1H C1I C1J 72.8(16) . . . . ?
C1B C1I C1J C1A 16.6(8) . . . . ?
C1B C1I C1J C1C -95(3) . . . . ?
C1B C1I C1J C1D -132(2) . . . . ?
C1B C1I C1J C1E -124(4) . . . . ?
C1B C1I C1J C1K 27.6(10) . . . . ?
C1C C1B C1G F4 94(3) . . . . ?
C1C C1B C1G C1A 55(2) . . . . ?
C1C C1B C1G F3 -153.3(13) . . . . ?
C1C C1B C1G C1H -80(2) . . . . ?
C1C C1B C1G C1L 44(2) . . . . ?
C1C C1B C1H C1A 123.0(7) . . . . ?
C1C C1B C1H C1G 152.2(6) . . . . ?
C1C C1B C1H C1I 29.4(6) . . . . ?
C1C C1B C1I C1A 140.4(15) . . . . ?
C1C C1B C1I C1D 62(2) . . . . ?
C1C C1B C1I C1H -122(2) . . . . ?
C1C C1B C1I C1J 119(2) . . . . ?
C1C C1D C1E C1J 24.7(19) . . . . ?
C1C C1D C1E C1K 5.9(10) . . . . ?
C1C C1D C1I C1A -116(2) . . . . ?
C1C C1D C1I C1B -66(2) . . . . ?
C1C C1D C1I C1H -71(4) . . . . ?
C1C C1D C1I C1J -147.2(12) . . . . ?
C1C C1D C1J C1A -19.7(15) . . . . ?
C1C C1D C1J C1E -158.7(16) . . . . ?
C1C C1D C1J C1I 16.8(8) . . . . ?
C1C C1D C1J C1K -87(4) . . . . ?
C1C C1H C1I C1A 120(2) . . . . ?
C1C C1H C1I C1B 59(2) . . . . ?
C1C C1H C1I C1D 67(4) . . . . ?
C1C C1H C1I C1J 132(2) . . . . ?
C1C C1I C1J C1A 112(3) . . . . ?
C1C C1I C1J C1D -36.8(15) . . . . ?
C1C C1I C1J C1E -28(3) . . . . ?
C1C C1I C1J C1K 123(3) . . . . ?
C1C C1J C1K C1A 9.1(13) . . . . ?
C1C C1J C1K C1E -143(3) . . . . ?
C1C C1J C1K C1L 35(2) . . . . ?
C1D C1C C1H C1A 38.0(13) . . . . ?
C1D C1C C1H C1B 84.0(18) . . . . ?
C1D C1C C1H C1G 44.0(19) . . . . ?
C1D C1C C1H C1I -20.3(14) . . . . ?
C1D C1C C1I C1A 107.4(19) . . . . ?
C1D C1C C1I C1B 139.5(13) . . . . ?
C1D C1C C1I C1H 162.8(11) . . . . ?
C1D C1C C1I C1J 29.9(11) . . . . ?
C1D C1C C1J C1A 163.6(13) . . . . ?
C1D C1C C1J C1E 28(2) . . . . ?
C1D C1C C1J C1I -133.5(19) . . . . ?
C1D C1C C1J C1K 156.4(19) . . . . ?
C1D C1E C1J C1A -134(3) . . . . ?
C1D C1E C1J C1C -20.1(14) . . . . ?
C1D C1E C1J C1I -8(2) . . . . ?
C1D C1E C1J C1K -162.9(13) . . . . ?
C1D C1E C1K C1A -10.3(16) . . . . ?
C1D C1E C1K C1J 18.7(15) . . . . ?
C1D C1E C1K C1L 15(4) . . . . ?
C1D C1I C1J C1A 148.7(18) . . . . ?
C1D C1I C1J C1C 36.8(15) . . . . ?
C1D C1I C1J C1E 9(3) . . . . ?
C1D C1I C1J C1K 159.7(17) . . . . ?
C1D C1J C1K C1A 81(4) . . . . ?
C1D C1J C1K C1E -71(4) . . . . ?
C1D C1J C1K C1L 107(4) . . . . ?
C1E C1D C1I C1A 28.6(13) . . . . ?
C1E C1D C1I C1B 78.9(19) . . . . ?
C1E C1D C1I C1C 144.8(14) . . . . ?
C1E C1D C1I C1H 74(4) . . . . ?
C1E C1D C1I C1J -2.3(7) . . . . ?
C1E C1D C1J C1A 139(3) . . . . ?
C1E C1D C1J C1C 158.7(16) . . . . ?
C1E C1D C1J C1I 175.5(14) . . . . ?
C1E C1D C1J C1K 72(4) . . . . ?
C1E C1J C1K C1A 152(2) . . . . ?
C1E C1J C1K C1L 178(2) . . . . ?
C1E C1K C1L F4 -55(5) . . . . ?
C1E C1K C1L C1A -31(4) . . . . ?
C1E C1K C1L C1G -17(4) . . . . ?
F3 F4 C1A C1B 20.9(13) . . . . ?
F3 F4 C1A C1G -11.1(5) . . . . ?
F3 F4 C1A C1H -1.1(11) . . . . ?
F3 F4 C1A C1I -13(2) . . . . ?
F3 F4 C1A C1J -136.2(18) . . . . ?
F3 F4 C1A C1K -153.5(16) . . . . ?
F3 F4 C1A C1L -134(3) . . . . ?
F3 F4 C1G C1A 167.9(5) . . . . ?
F3 F4 C1G C1B 132.9(14) . . . . ?
F3 F4 C1G C1H 139(2) . . . . ?
F3 F4 C1G C1L -144(2) . . . . ?
F3 F4 C1L C1A 89(3) . . . . ?
F3 F4 C1L C1G 48(2) . . . . ?
F3 F4 C1L C1K 112(3) . . . . ?
F3 C1G C1H C1A 161.7(8) . . . . ?
F3 C1G C1H C1B 122.4(16) . . . . ?
F3 C1G C1H C1C 152.7(14) . . . . ?
F3 C1G C1H C1I 180.0 . . . . ?
F3 C1G C1L F4 -39(2) . . . . ?
F3 C1G C1L C1A -153.6(11) . . . . ?
F3 C1G C1L C1K -171.6(10) . . . . ?
C1G F4 C1A C1B 32.0(14) . . . . ?
C1G F4 C1A C1H 10.0(11) . . . . ?
C1G F4 C1A C1I -1.4(19) . . . . ?
C1G F4 C1A C1J -125(2) . . . . ?
C1G F4 C1A C1K -142.3(18) . . . . ?
C1G F4 C1A C1L -123(3) . . . . ?
C1G F4 C1L C1A 41.0(17) . . . . ?
C1G F4 C1L C1K 64(3) . . . . ?
C1G C1A C1B C1C -155.3(11) . . . . ?
C1G C1A C1B C1H -40.6(17) . . . . ?
C1G C1A C1B C1I -131.8(16) . . . . ?
C1G C1A C1H C1B 132(2) . . . . ?
C1G C1A C1H C1C 173.5(11) . . . . ?
C1G C1A C1H C1I -163.6(7) . . . . ?
C1G C1A C1J C1C 61(2) . . . . ?
C1G C1A C1J C1D 75(3) . . . . ?
C1G C1A C1J C1E -166(3) . . . . ?
C1G C1A C1J C1I 41.1(18) . . . . ?
C1G C1A C1J C1K -126(2) . . . . ?
C1G C1A C1K C1E 134(2) . . . . ?
C1G C1A C1K C1J 121(2) . . . . ?
C1G C1A C1K C1L -33(3) . . . . ?
C1G C1A C1L F4 -40.0(18) . . . . ?
C1G C1A C1L C1K 160.5(15) . . . . ?
C1G C1B C1C C1D -39.2(15) . . . . ?
C1G C1B C1C C1H 70(2) . . . . ?
C1G C1B C1C C1I 7(2) . . . . ?
C1G C1B C1C C1J -30.9(16) . . . . ?
C1G C1B C1H C1A -29.2(8) . . . . ?
C1G C1B C1H C1C -152.2(6) . . . . ?
C1G C1B C1H C1I -122.8(8) . . . . ?
C1G C1B C1I C1A -35.9(10) . . . . ?
C1G C1B C1I C1C -176.4(11) . . . . ?
C1G C1B C1I C1D -114.4(19) . . . . ?
C1G C1B C1I C1H 62.1(16) . . . . ?
C1G C1B C1I C1J -57.1(16) . . . . ?
C1G C1H C1I C1A -12.2(6) . . . . ?
C1G C1H C1I C1B -72.8(16) . . . . ?
C1G C1H C1I C1C -132(2) . . . . ?
C1G C1H C1I C1D -65(3) . . . . ?
C1G C1H C1I C1J 0.0 . . . . ?
C1H C1A C1B C1C -115(2) . . . . ?
C1H C1A C1B C1G 40.6(17) . . . . ?
C1H C1A C1B C1I -91(2) . . . . ?
C1H C1A C1G F4 -168.7(12) . . . . ?
C1H C1A C1G C1B -17.5(8) . . . . ?
C1H C1A C1G F3 -140.3(17) . . . . ?
C1H C1A C1G C1L 150.4(14) . . . . ?
C1H C1A C1J C1C 27.8(11) . . . . ?
C1H C1A C1J C1D 42(2) . . . . ?
C1H C1A C1J C1E 162(3) . . . . ?
C1H C1A C1J C1I 8.2(4) . . . . ?
C1H C1A C1J C1K -159.4(9) . . . . ?
C1H C1A C1K C1E 42(2) . . . . ?
C1H C1A C1K C1J 28.8(14) . . . . ?
C1H C1A C1K C1L -126(2) . . . . ?
C1H C1A C1L F4 -75(2) . . . . ?
C1H C1A C1L C1G -35.5(14) . . . . ?
C1H C1A C1L C1K 125.1(19) . . . . ?
C1H C1B C1C C1D -109.4(16) . . . . ?
C1H C1B C1C C1I -63(2) . . . . ?
C1H C1B C1C C1J -101.1(17) . . . . ?
C1H C1B C1G F4 174.6(15) . . . . ?
C1H C1B C1G C1A 134.9(15) . . . . ?
C1H C1B C1G F3 -73.0(19) . . . . ?
C1H C1B C1G C1L 124.4(18) . . . . ?
C1H C1B C1I C1A -98.0(16) . . . . ?
C1H C1B C1I C1C 122(2) . . . . ?
C1H C1B C1I C1D -176.5(13) . . . . ?
C1H C1B C1I C1J -119.1(13) . . . . ?
C1H C1C C1D C1E -24.4(9) . . . . ?
C1H C1C C1D C1I 17.0(11) . . . . ?
C1H C1C C1D C1J -12.0(11) . . . . ?
C1H C1C C1I C1A -55.4(13) . . . . ?
C1H C1C C1I C1B -23.3(5) . . . . ?
C1H C1C C1I C1D -162.8(11) . . . . ?
C1H C1C C1I C1J -132.9(15) . . . . ?
C1H C1C C1J C1A -26.3(10) . . . . ?
C1H C1C C1J C1D 170.2(9) . . . . ?
C1H C1C C1J C1E -162(2) . . . . ?
C1H C1C C1J C1I 36.6(16) . . . . ?
C1H C1C C1J C1K -33.4(17) . . . . ?
C1H C1G C1L F4 152(2) . . . . ?
C1H C1G C1L C1A 36.9(18) . . . . ?
C1H C1G C1L C1K 19(2) . . . . ?
C1H C1I C1J C1A -11.0(5) . . . . ?
C1H C1I C1J C1C -123(3) . . . . ?
C1H C1I C1J C1D -159.7(17) . . . . ?
C1H C1I C1J C1E -151(4) . . . . ?
C1H C1I C1J C1K 0.0 . . . . ?
C1I C1A C1B C1C -23.5(11) . . . . ?
C1I C1A C1B C1G 131.8(16) . . . . ?
C1I C1A C1B C1H 91(2) . . . . ?
C1I C1A C1G F4 179.3(9) . . . . ?
C1I C1A C1G C1B -29.5(10) . . . . ?
C1I C1A C1G F3 -152.3(13) . . . . ?
C1I C1A C1G C1H -11.9(5) . . . . ?
C1I C1A C1G C1L 138.5(16) . . . . ?
C1I C1A C1H C1B -64(2) . . . . ?
C1I C1A C1H C1C -22.9(11) . . . . ?
C1I C1A C1H C1G 163.6(7) . . . . ?
C1I C1A C1J C1C 19.6(10) . . . . ?
C1I C1A C1J C1D 34.2(19) . . . . ?
C1I C1A C1J C1E 153(3) . . . . ?
C1I C1A C1J C1K -167.6(6) . . . . ?
C1I C1A C1K C1E 21.6(13) . . . . ?
C1I C1A C1K C1J 8.5(4) . . . . ?
C1I C1A C1K C1L -146.0(17) . . . . ?
C1I C1A C1L F4 -143.2(14) . . . . ?
C1I C1A C1L C1G -103(2) . . . . ?
C1I C1A C1L C1K 57(2) . . . . ?
C1I C1B C1C C1D -46.2(18) . . . . ?
C1I C1B C1C C1H 63(2) . . . . ?
C1I C1B C1C C1J -37.9(14) . . . . ?
C1I C1B C1G F4 99(2) . . . . ?
C1I C1B C1G C1A 59.1(16) . . . . ?
C1I C1B C1G F3 -148.9(9) . . . . ?
C1I C1B C1G C1H -76(2) . . . . ?
C1I C1B C1G C1L 48.5(19) . . . . ?
C1I C1B C1H C1A 93.6(9) . . . . ?
C1I C1B C1H C1C -29.4(6) . . . . ?
C1I C1B C1H C1G 122.8(8) . . . . ?
C1I C1C C1D C1E -41.5(17) . . . . ?
C1I C1C C1D C1J -29.0(12) . . . . ?
C1I C1C C1H C1A 58(2) . . . . ?
C1I C1C C1H C1B 104(2) . . . . ?
C1I C1C C1H C1G 64(3) . . . . ?
C1I C1C C1J C1A -63(2) . . . . ?
C1I C1C C1J C1D 133.5(19) . . . . ?
C1I C1C C1J C1E 161(2) . . . . ?
C1I C1C C1J C1K -70(3) . . . . ?
C1I C1D C1E C1J 4.0(13) . . . . ?
C1I C1D C1E C1K -14.7(13) . . . . ?
C1I C1D C1J C1A -36.5(19) . . . . ?
C1I C1D C1J C1C -16.8(8) . . . . ?
C1I C1D C1J C1E -175.5(14) . . . . ?
C1I C1D C1J C1K -104(4) . . . . ?
C1I C1J C1K C1A -13.5(6) . . . . ?
C1I C1J C1K C1E -165(2) . . . . ?
C1I C1J C1K C1L 12.6(15) . . . . ?
C1J C1A C1B C1C -8.4(7) . . . . ?
C1J C1A C1B C1G 146.8(13) . . . . ?
C1J C1A C1B C1H 106(2) . . . . ?
C1J C1A C1B C1I 15.0(8) . . . . ?
C1J C1A C1G F4 151.6(13) . . . . ?
C1J C1A C1G C1B -57.1(18) . . . . ?
C1J C1A C1G F3 -179.9 . . . . ?
C1J C1A C1G C1H -39.6(17) . . . . ?
C1J C1A C1G C1L 111(2) . . . . ?
C1J C1A C1H C1B -72(2) . . . . ?
C1J C1A C1H C1C -30.8(12) . . . . ?
C1J C1A C1H C1G 155.7(11) . . . . ?
C1J C1A C1H C1I -7.9(4) . . . . ?
C1J C1A C1K C1E 13.1(11) . . . . ?
C1J C1A C1K C1L -154.5(16) . . . . ?
C1J C1A C1L F4 179.1(10) . . . . ?
C1J C1A C1L C1G -140.9(14) . . . . ?
C1J C1A C1L C1K 19.6(12) . . . . ?
C1J C1C C1D C1E -12.4(10) . . . . ?
C1J C1C C1D C1I 29.0(12) . . . . ?
C1J C1C C1H C1A 30.1(12) . . . . ?
C1J C1C C1H C1B 76.0(16) . . . . ?
C1J C1C C1H C1G 36.0(18) . . . . ?
C1J C1C C1H C1I -28.2(12) . . . . ?
C1J C1C C1I C1A 77.4(17) . . . . ?
C1J C1C C1I C1B 109.6(17) . . . . ?
C1J C1C C1I C1D -29.9(11) . . . . ?
C1J C1C C1I C1H 132.9(15) . . . . ?
C1J C1D C1E C1K -18.8(15) . . . . ?
C1J C1D C1I C1A 30.9(17) . . . . ?
C1J C1D C1I C1B 81(2) . . . . ?
C1J C1D C1I C1C 147.2(12) . . . . ?
C1J C1D C1I C1H 76(4) . . . . ?
C1J C1E C1K C1A -29(2) . . . . ?
C1J C1E C1K C1L -4(5) . . . . ?
C1J C1K C1L F4 -57(4) . . . . ?
C1J C1K C1L C1A -32.9(19) . . . . ?
C1J C1K C1L C1G -20(2) . . . . ?
C1K C1A C1B C1C -6.9(11) . . . . ?
C1K C1A C1B C1G 148.4(18) . . . . ?
C1K C1A C1B C1H 108(2) . . . . ?
C1K C1A C1B C1I 16.6(15) . . . . ?
C1K C1A C1G F4 70(3) . . . . ?
C1K C1A C1G C1B -139(2) . . . . ?
C1K C1A C1G F3 99(3) . . . . ?
C1K C1A C1G C1H -121(2) . . . . ?
C1K C1A C1G C1L 29(2) . . . . ?
C1K C1A C1H C1B -93(2) . . . . ?
C1K C1A C1H C1C -51.8(17) . . . . ?
C1K C1A C1H C1G 135(2) . . . . ?
C1K C1A C1H C1I -29.0(14) . . . . ?
C1K C1A C1J C1C -172.8(10) . . . . ?
C1K C1A C1J C1D -158.2(18) . . . . ?
C1K C1A C1J C1E -39(3) . . . . ?
C1K C1A C1J C1I 167.6(6) . . . . ?
C1K C1A C1L F4 159.5(19) . . . . ?
C1K C1A C1L C1G -160.5(15) . . . . ?
C1K C1E C1J C1A 29(2) . . . . ?
C1K C1E C1J C1C 143(3) . . . . ?
C1K C1E C1J C1D 162.9(13) . . . . ?
C1K C1E C1J C1I 155(3) . . . . ?
C1L F4 C1A C1B 155(2) . . . . ?
C1L F4 C1A C1G 123(3) . . . . ?
C1L F4 C1A C1H 133(2) . . . . ?
C1L F4 C1A C1I 121(3) . . . . ?
C1L F4 C1A C1J -2(2) . . . . ?
C1L F4 C1A C1K -19.6(18) . . . . ?
C1L F4 F3 C1G -59(3) . . . . ?
C1L F4 C1G C1A -48(2) . . . . ?
C1L F4 C1G C1B -83(2) . . . . ?
C1L F4 C1G F3 144(2) . . . . ?
C1L F4 C1G C1H -77(4) . . . . ?
C1L C1A C1B C1C -124(3) . . . . ?
C1L C1A C1B C1G 32(3) . . . . ?
C1L C1A C1B C1H -9(3) . . . . ?
C1L C1A C1B C1I -100(3) . . . . ?
C1L C1A C1G F4 40.8(18) . . . . ?
C1L C1A C1G C1B -168.0(13) . . . . ?
C1L C1A C1G F3 69(2) . . . . ?
C1L C1A C1G C1H -150.4(14) . . . . ?
C1L C1A C1H C1B 175.0(17) . . . . ?
C1L C1A C1H C1C -143.8(17) . . . . ?
C1L C1A C1H C1G 42.7(19) . . . . ?
C1L C1A C1H C1I -121(2) . . . . ?
C1L C1A C1J C1C 163.5(16) . . . . ?
C1L C1A C1J C1D 178(2) . . . . ?
C1L C1A C1J C1E -63(4) . . . . ?
C1L C1A C1J C1I 143.9(17) . . . . ?
C1L C1A C1J C1K -23.7(15) . . . . ?
C1L C1A C1K C1E 167.6(17) . . . . ?
C1L C1A C1K C1J 154.5(16) . . . . ?
C1L C1G C1H C1A -29.2(15) . . . . ?
C1L C1G C1H C1B -68(2) . . . . ?
C1L C1G C1H C1C -38(2) . . . . ?
C1L C1G C1H C1I -10.9(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 16.6 0.0 ?
2 0.500 0.506 0.000 597.3 129.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mesoONONpInd_5
_database_code_depnum_ccdc_archive 'CCDC 2297385'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H64 Cl N Np O2 P2, 0.5(C5 H12)'
_chemical_formula_sum            'C42.50 H70 Cl N Np O2 P2'
_chemical_formula_weight         961.38
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5847(9)
_cell_length_b                   15.9526(9)
_cell_length_c                   20.0810(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.634(4)
_cell_angle_gamma                90
_cell_volume                     4452.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.370277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8432
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.960
_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           1.4
_diffrn_source_power             0.07
_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                6616
_reflns_number_total             8432
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8432
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+54.8772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1325
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62756
 0.37244
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(C25) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C45) = Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C41)
3. Same fragment restrains
{C45, C44, C43, C42, C41} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C41, C42, C43, C44, C45}
4. Others
 Fixed Sof: C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C15(H15), C35(H35), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
5.c Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C45(H45A,H45B,H45C)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C24(H24), C30(H30), C31(H31)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
Np Np 0.60984(4) 0.31943(2) 0.60793(2) 0.02270(11) Uani 1 1 d . . . . .
Cl1 Cl 0.4948(3) 0.36740(14) 0.48965(14) 0.0333(6) Uani 1 1 d . . . . .
P1 P 0.3627(3) 0.1426(2) 0.64392(19) 0.0241(8) Uani 1 1 d . . . . .
P2 P 0.7622(3) 0.1256(2) 0.4893(2) 0.0282(8) Uani 1 1 d . . . . .
O1 O 0.5029(7) 0.2681(5) 0.6472(5) 0.022(2) Uani 1 1 d . . . . .
O2 O 0.7118(7) 0.2595(6) 0.5663(5) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.6196(8) 0.1668(4) 0.6213(4) 0.0168(14) Uani 1 1 d . U . . .
C1 C 0.5583(10) 0.1254(9) 0.6511(7) 0.019(3) Uani 1 1 d . U . . .
C2 C 0.5650(11) 0.0406(9) 0.6611(7) 0.023(3) Uani 1 1 d . . . . .
H2 H 0.521730 0.012499 0.680570 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6334(11) -0.0033(6) 0.6430(6) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.639632 -0.061966 0.651394 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6953(10) 0.0382(9) 0.6119(7) 0.021(3) Uani 1 1 d . U . . .
H4 H 0.743026 0.008319 0.598305 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6844(10) 0.1239(8) 0.6016(7) 0.018(3) Uani 1 1 d . U . . .
C6 C 0.4872(10) 0.1869(8) 0.6682(7) 0.022(3) Uani 1 1 d . U . . .
H6 H 0.507897 0.189620 0.720418 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3053(11) 0.1771(9) 0.5514(7) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.2140(11) 0.1223(10) 0.5247(8) 0.039(4) Uani 1 1 d . . . . .
H8A H 0.170662 0.133741 0.552493 0.058 Uiso 1 1 calc R U . . .
H8B H 0.232279 0.062952 0.529040 0.058 Uiso 1 1 calc R U . . .
H8C H 0.181344 0.135444 0.475504 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3775(12) 0.1507(9) 0.5124(8) 0.027(3) Uani 1 1 d . . . . .
H9A H 0.432908 0.188629 0.525105 0.040 Uiso 1 1 calc R U . . .
H9B H 0.345938 0.153473 0.461841 0.040 Uiso 1 1 calc R U . . .
H9C H 0.399256 0.093195 0.525495 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2814(12) 0.2701(10) 0.5370(9) 0.039(4) Uani 1 1 d . . . . .
H10A H 0.260666 0.280053 0.486455 0.059 Uiso 1 1 calc R U . . .
H10B H 0.338593 0.303895 0.559125 0.059 Uiso 1 1 calc R U . . .
H10C H 0.229496 0.285848 0.556176 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3077(10) 0.2017(8) 0.7042(7) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.3542(12) 0.1601(10) 0.7766(7) 0.049(4) Uani 1 1 d . . . . .
H12A H 0.423152 0.172847 0.792678 0.073 Uiso 1 1 calc R U . . .
H12B H 0.345034 0.099252 0.772428 0.073 Uiso 1 1 calc R U . . .
H12C H 0.323715 0.181997 0.810311 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1995(11) 0.1889(11) 0.6810(8) 0.052(4) Uani 1 1 d . . . . .
H13A H 0.173450 0.206893 0.718274 0.077 Uiso 1 1 calc R U . . .
H13B H 0.184943 0.129445 0.670778 0.077 Uiso 1 1 calc R U . . .
H13C H 0.170187 0.222139 0.638820 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3279(11) 0.2963(8) 0.7114(8) 0.036(3) Uani 1 1 d . . . . .
H14A H 0.297545 0.323795 0.666435 0.054 Uiso 1 1 calc R U . . .
H14B H 0.397501 0.305876 0.725330 0.054 Uiso 1 1 calc R U . . .
H14C H 0.301525 0.319505 0.746884 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7466(10) 0.1761(8) 0.5708(7) 0.021(3) Uani 1 1 d . U . . .
H15 H 0.811892 0.176887 0.606169 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6621(10) 0.1678(9) 0.4147(7) 0.024(3) Uani 1 1 d . . . . .
C17 C 0.5700(12) 0.1498(10) 0.4330(8) 0.032(4) Uani 1 1 d . . . . .
H17A H 0.568486 0.090537 0.445436 0.048 Uiso 1 1 calc R U . . .
H17B H 0.514235 0.162591 0.392701 0.048 Uiso 1 1 calc R U . . .
H17C H 0.568169 0.184751 0.472741 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6589(11) 0.1172(10) 0.3497(7) 0.036(4) Uani 1 1 d . . . . .
H18A H 0.597801 0.127511 0.313381 0.054 Uiso 1 1 calc R U . . .
H18B H 0.664567 0.057358 0.361381 0.054 Uiso 1 1 calc R U . . .
H18C H 0.712369 0.134077 0.332631 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6649(11) 0.2619(8) 0.3981(7) 0.027(3) Uani 1 1 d . . . . .
H19A H 0.604158 0.278201 0.363635 0.041 Uiso 1 1 calc R U . . .
H19B H 0.718288 0.272792 0.379143 0.041 Uiso 1 1 calc R U . . .
H19C H 0.674133 0.294563 0.440968 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6505(11) 0.4832(5) 0.6501(5) 0.0203(18) Uani 1 1 d . U . . .
H24 H 0.620040 0.526691 0.618892 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6111(10) 0.4467(8) 0.7009(7) 0.016(3) Uani 1 1 d . U . . .
C26 C 0.6848(11) 0.3874(9) 0.7349(8) 0.022(3) Uani 1 1 d . U . . .
C27 C 0.7647(12) 0.3863(10) 0.7058(9) 0.030(4) Uani 1 1 d . U . . .
C28 C 0.7378(12) 0.4479(10) 0.6516(9) 0.029(4) Uani 1 1 d . . . . .
C29 C 0.6896(11) 0.3270(9) 0.7926(7) 0.024(3) Uani 1 1 d . U . . .
C30 C 0.7665(12) 0.2732(10) 0.8123(9) 0.036(4) Uani 1 1 d . U . . .
H30 H 0.770369 0.234148 0.848807 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8395(12) 0.2741(8) 0.7802(8) 0.029(4) Uani 1 1 d . U . . .
H31 H 0.890469 0.234712 0.795421 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8412(11) 0.3291(9) 0.7279(7) 0.023(3) Uani 1 1 d . U . . .
C33 C 0.6101(12) 0.3215(10) 0.8261(8) 0.034(4) Uani 1 1 d . . . . .
H33A H 0.625092 0.277233 0.861608 0.051 Uiso 1 1 calc R U . . .
H33B H 0.549220 0.308496 0.790358 0.051 Uiso 1 1 calc R U . . .
H33C H 0.604276 0.375262 0.848141 0.051 Uiso 1 1 calc R U . . .
C34 C 0.9232(11) 0.3272(9) 0.6967(8) 0.034(4) Uani 1 1 d . . . . .
H34A H 0.946773 0.384284 0.694457 0.052 Uiso 1 1 calc R U . . .
H34B H 0.900635 0.303465 0.649532 0.052 Uiso 1 1 calc R U . . .
H34C H 0.975405 0.292438 0.725949 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5226(11) 0.4717(8) 0.7158(8) 0.026(3) Uani 1 1 d . . . . .
H35 H 0.499815 0.423619 0.738555 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4431(12) 0.4961(10) 0.6505(9) 0.037(4) Uani 1 1 d . . . . .
H36A H 0.464400 0.543267 0.627701 0.056 Uiso 1 1 calc R U . . .
H36B H 0.385768 0.512459 0.663220 0.056 Uiso 1 1 calc R U . . .
H36C H 0.427516 0.448247 0.618424 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5420(12) 0.5476(10) 0.7664(9) 0.040(4) Uani 1 1 d . . . . .
H37A H 0.576984 0.590917 0.749351 0.060 Uiso 1 1 calc R U . . .
H37B H 0.580711 0.529360 0.813045 0.060 Uiso 1 1 calc R U . . .
H37C H 0.480718 0.570409 0.768740 0.060 Uiso 1 1 calc R U . . .
C38 C 0.7978(12) 0.4801(10) 0.6046(8) 0.030(4) Uani 1 1 d . . . . .
H38 H 0.843756 0.434879 0.601384 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7329(13) 0.4999(12) 0.5300(9) 0.045(5) Uani 1 1 d . . . . .
H39A H 0.693254 0.450817 0.510805 0.067 Uiso 1 1 calc R U . . .
H39B H 0.773048 0.513928 0.500307 0.067 Uiso 1 1 calc R U . . .
H39C H 0.691105 0.547516 0.531493 0.067 Uiso 1 1 calc R U . . .
C40 C 0.8556(15) 0.5566(12) 0.6373(11) 0.060(6) Uani 1 1 d . . . . .
H40A H 0.811860 0.603287 0.637090 0.090 Uiso 1 1 calc R U . . .
H40B H 0.898980 0.572251 0.610357 0.090 Uiso 1 1 calc R U . . .
H40C H 0.893510 0.543831 0.685489 0.090 Uiso 1 1 calc R U . . .
C41 C 1.112(3) 0.4419(18) 0.6186(18) 0.057(4) Uani 0.5 1 d D . P A -1
H41A H 1.161004 0.459848 0.661566 0.085 Uiso 0.5 1 calc R U P A -1
H41B H 1.058638 0.415265 0.630301 0.085 Uiso 0.5 1 calc R U P A -1
H41C H 1.140929 0.401682 0.593723 0.085 Uiso 0.5 1 calc R U P A -1
C42 C 1.074(2) 0.5213(16) 0.5700(16) 0.057(4) Uani 0.5 1 d D . P A -1
H42A H 1.045185 0.562427 0.594771 0.068 Uiso 0.5 1 calc R U P A -1
H42B H 1.127757 0.548797 0.558068 0.068 Uiso 0.5 1 calc R U P A -1
C43 C 1.000(4) 0.492(3) 0.505(2) 0.057(4) Uani 0.5 1 d D . P A -1
H43A H 1.029122 0.450899 0.480398 0.068 Uiso 0.5 1 calc R U P A -1
H43B H 0.946921 0.463520 0.517294 0.068 Uiso 0.5 1 calc R U P A -1
C44 C 0.959(2) 0.5635(15) 0.4565(16) 0.057(4) Uani 0.5 1 d D . P A -1
H44A H 1.011807 0.593093 0.444524 0.068 Uiso 0.5 1 calc R U P A -1
H44B H 0.927495 0.603850 0.479856 0.068 Uiso 0.5 1 calc R U P A -1
C45 C 0.883(3) 0.5289(19) 0.3874(17) 0.057(4) Uani 0.5 1 d D . P A -1
H45A H 0.857015 0.575704 0.355840 0.085 Uiso 0.5 1 calc R U P A -1
H45B H 0.915386 0.489414 0.364233 0.085 Uiso 0.5 1 calc R U P A -1
H45C H 0.831278 0.500145 0.399480 0.085 Uiso 0.5 1 calc R U P A -1
C20 C 0.8825(12) 0.1664(15) 0.4901(8) 0.068(6) Uani 1 1 d . . . . .
C23 C 0.8966(14) 0.2617(15) 0.4971(10) 0.091(8) Uani 1 1 d . . . . .
H23A H 0.859474 0.288829 0.453499 0.137 Uiso 1 1 calc R U . . .
H23B H 0.964960 0.275004 0.506699 0.137 Uiso 1 1 calc R U . . .
H23C H 0.874351 0.282049 0.535614 0.137 Uiso 1 1 calc R U . . .
C21 C 0.9530(13) 0.1182(19) 0.5491(10) 0.116(11) Uani 1 1 d . . . . .
H21A H 0.964456 0.149425 0.592922 0.175 Uiso 1 1 calc R U . . .
H21B H 1.013852 0.111063 0.538573 0.175 Uiso 1 1 calc R U . . .
H21C H 0.926001 0.063060 0.553876 0.175 Uiso 1 1 calc R U . . .
C22 C 0.9040(11) 0.1377(15) 0.4221(8) 0.079(7) Uani 1 1 d . . . . .
H22A H 0.879139 0.080832 0.409881 0.119 Uiso 1 1 calc R U . . .
H22B H 0.973665 0.138099 0.429813 0.119 Uiso 1 1 calc R U . . .
H22C H 0.872787 0.176068 0.383828 0.119 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
Np Cl1 2.574(2) . ?
Np O1 2.114(9) . ?
Np O2 2.139(9) . ?
Np N1 2.449(6) . ?
Np C24 2.755(7) . ?
Np C25 2.754(13) . ?
Np C26 2.680(14) . ?
Np C27 2.722(17) . ?
Np C28 2.731(16) . ?
P1 C6 1.870(14) . ?
P1 C7 1.875(15) . ?
P1 C11 1.893(13) . ?
P2 C15 1.899(13) . ?
P2 C16 1.872(13) . ?
P2 C20 1.866(17) . ?
O1 C6 1.403(15) . ?
O2 C15 1.418(15) . ?
N1 C1 1.385(17) . ?
N1 C5 1.320(18) . ?
C1 C2 1.367(19) . ?
C1 C6 1.539(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.41(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(19) . ?
C5 C15 1.497(18) . ?
C6 H6 1.0000 . ?
C7 C8 1.546(19) . ?
C7 C9 1.549(18) . ?
C7 C10 1.53(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.555(19) . ?
C11 C13 1.517(19) . ?
C11 C14 1.536(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C16 C17 1.52(2) . ?
C16 C18 1.523(19) . ?
C16 C19 1.541(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.44(2) . ?
C24 C28 1.38(2) . ?
C25 C26 1.440(19) . ?
C25 C35 1.465(19) . ?
C26 C27 1.453(14) . ?
C26 C29 1.49(2) . ?
C27 C28 1.43(2) . ?
C27 C32 1.40(2) . ?
C28 C38 1.56(2) . ?
C29 C30 1.37(2) . ?
C29 C33 1.51(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.38(2) . ?
C32 C34 1.51(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.51(2) . ?
C35 C37 1.550(19) . ?
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 1.54(2) . ?
C38 C40 1.52(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.59(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.50(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.50(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.59(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 C23 1.53(3) . ?
C20 C21 1.52(3) . ?
C20 C22 1.56(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
Cl1 Np C24 91.20(18) . . ?
Cl1 Np C25 106.0(3) . . ?
Cl1 Np C26 136.2(3) . . ?
Cl1 Np C27 135.7(4) . . ?
Cl1 Np C28 105.3(4) . . ?
O1 Np Cl1 96.4(3) . . ?
O1 Np O2 130.6(2) . . ?
O1 Np N1 66.4(4) . . ?
O1 Np C24 111.5(4) . . ?
O1 Np C25 83.5(4) . . ?
O1 Np C26 86.4(4) . . ?
O1 Np C27 115.3(4) . . ?
O1 Np C28 132.9(4) . . ?
O2 Np Cl1 96.2(3) . . ?
O2 Np N1 64.8(4) . . ?
O2 Np C24 115.7(4) . . ?
O2 Np C25 137.0(4) . . ?
O2 Np C26 114.9(4) . . ?
O2 Np C27 86.2(4) . . ?
O2 Np C28 88.4(4) . . ?
N1 Np Cl1 113.36(15) . . ?
N1 Np C24 155.4(2) . . ?
N1 Np C25 132.1(4) . . ?
N1 Np C26 107.7(4) . . ?
N1 Np C27 107.6(4) . . ?
N1 Np C28 134.4(4) . . ?
C25 Np C24 30.3(4) . . ?
C26 Np C24 48.4(4) . . ?
C26 Np C25 30.7(4) . . ?
C26 Np C27 31.2(3) . . ?
C26 Np C28 49.4(5) . . ?
C27 Np C24 49.6(4) . . ?
C27 Np C25 52.3(5) . . ?
C27 Np C28 30.4(5) . . ?
C28 Np C24 29.2(4) . . ?
C28 Np C25 50.6(3) . . ?
C6 P1 C7 104.8(6) . . ?
C6 P1 C11 102.2(6) . . ?
C7 P1 C11 109.8(6) . . ?
C16 P2 C15 105.6(6) . . ?
C20 P2 C15 101.6(7) . . ?
C20 P2 C16 112.6(7) . . ?
C6 O1 Np 132.5(8) . . ?
C15 O2 Np 132.2(7) . . ?
C1 N1 Np 119.8(9) . . ?
C5 N1 Np 120.3(9) . . ?
C5 N1 C1 119.8(7) . . ?
N1 C1 C6 111.1(11) . . ?
C2 C1 N1 120.5(13) . . ?
C2 C1 C6 128.4(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(13) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(13) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.8(12) . . ?
N1 C5 C15 114.5(11) . . ?
C4 C5 C15 123.6(12) . . ?
P1 C6 H6 104.5 . . ?
O1 C6 P1 120.3(10) . . ?
O1 C6 C1 109.8(10) . . ?
O1 C6 H6 104.5 . . ?
C1 C6 P1 111.6(9) . . ?
C1 C6 H6 104.5 . . ?
C8 C7 P1 104.9(10) . . ?
C8 C7 C9 108.4(12) . . ?
C9 C7 P1 104.7(10) . . ?
C10 C7 P1 118.6(10) . . ?
C10 C7 C8 111.1(13) . . ?
C10 C7 C9 108.6(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 103.6(9) . . ?
C13 C11 P1 109.8(10) . . ?
C13 C11 C12 110.4(11) . . ?
C13 C11 C14 108.3(12) . . ?
C14 C11 P1 116.3(9) . . ?
C14 C11 C12 108.3(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15 106.3 . . ?
O2 C15 P2 118.5(9) . . ?
O2 C15 C5 107.3(10) . . ?
O2 C15 H15 106.3 . . ?
C5 C15 P2 111.5(9) . . ?
C5 C15 H15 106.3 . . ?
C17 C16 P2 105.7(9) . . ?
C17 C16 C18 107.9(12) . . ?
C17 C16 C19 108.6(12) . . ?
C18 C16 P2 108.0(9) . . ?
C18 C16 C19 109.1(11) . . ?
C19 C16 P2 117.2(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Np C24 H24 118.4 . . ?
C25 C24 Np 74.9(6) . . ?
C25 C24 H24 123.7 . . ?
C28 C24 Np 74.5(7) . . ?
C28 C24 H24 123.7 . . ?
C28 C24 C25 112.5(8) . . ?
C24 C25 Np 74.9(6) . . ?
C24 C25 C26 101.6(11) . . ?
C24 C25 C35 126.9(12) . . ?
C26 C25 Np 71.8(7) . . ?
C26 C25 C35 131.3(13) . . ?
C35 C25 Np 120.9(9) . . ?
C25 C26 Np 77.5(8) . . ?
C25 C26 C27 113.1(16) . . ?
C25 C26 C29 130.2(13) . . ?
C27 C26 Np 76.0(11) . . ?
C27 C26 C29 116.7(16) . . ?
C29 C26 Np 112.8(9) . . ?
C26 C27 Np 72.8(11) . . ?
C28 C27 Np 75.1(10) . . ?
C28 C27 C26 103.2(16) . . ?
C32 C27 Np 112.3(10) . . ?
C32 C27 C26 122.6(17) . . ?
C32 C27 C28 134.0(15) . . ?
C24 C28 Np 76.3(8) . . ?
C24 C28 C27 109.6(13) . . ?
C24 C28 C38 122.3(14) . . ?
C27 C28 Np 74.4(9) . . ?
C27 C28 C38 127.8(14) . . ?
C38 C28 Np 120.5(10) . . ?
C26 C29 C33 121.4(13) . . ?
C30 C29 C26 118.1(14) . . ?
C30 C29 C33 120.4(14) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 121.9(18) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 118.3 . . ?
C32 C31 C30 123.4(17) . . ?
C32 C31 H31 118.3 . . ?
C27 C32 C34 122.4(14) . . ?
C31 C32 C27 117.3(14) . . ?
C31 C32 C34 120.2(14) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 H35 108.6 . . ?
C25 C35 C36 112.6(13) . . ?
C25 C35 C37 110.4(13) . . ?
C36 C35 H35 108.6 . . ?
C36 C35 C37 107.9(13) . . ?
C37 C35 H35 108.6 . . ?
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 . . ?
C28 C38 H38 108.2 . . ?
C39 C38 C28 111.4(13) . . ?
C39 C38 H38 108.2 . . ?
C40 C38 C28 110.1(13) . . ?
C40 C38 H38 108.2 . . ?
C40 C38 C39 110.7(15) . . ?
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 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 C41 108(3) . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111(4) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C43 C44 C45 109(3) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C23 C20 P2 116.5(13) . . ?
C23 C20 C22 108.3(15) . . ?
C21 C20 P2 104.0(13) . . ?
C21 C20 C23 112.9(18) . . ?
C21 C20 C22 105.4(16) . . ?
C22 C20 P2 109.1(13) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Np O1 C6 P1 -138.4(8) . . . . ?
Np O1 C6 C1 -6.9(17) . . . . ?
Np O2 C15 P2 138.2(8) . . . . ?
Np O2 C15 C5 10.9(16) . . . . ?
Np N1 C1 C2 -177.8(10) . . . . ?
Np N1 C1 C6 3.0(13) . . . . ?
Np N1 C5 C4 176.5(10) . . . . ?
Np N1 C5 C15 -0.9(14) . . . . ?
Np C24 C25 C26 67.3(8) . . . . ?
Np C24 C25 C35 -117.6(14) . . . . ?
Np C24 C28 C27 -67.7(11) . . . . ?
Np C24 C28 C38 117.7(15) . . . . ?
Np C25 C26 C27 68.7(14) . . . . ?
Np C25 C26 C29 -109.4(15) . . . . ?
Np C25 C35 C36 -56.2(15) . . . . ?
Np C25 C35 C37 -176.8(10) . . . . ?
Np C26 C27 C28 69.6(11) . . . . ?
Np C26 C27 C32 -105.9(16) . . . . ?
Np C26 C29 C30 83.0(14) . . . . ?
Np C26 C29 C33 -93.8(13) . . . . ?
Np C27 C28 C24 68.9(10) . . . . ?
Np C27 C28 C38 -116.8(16) . . . . ?
Np C27 C32 C31 -84.7(14) . . . . ?
Np C27 C32 C34 95.7(14) . . . . ?
Np C28 C38 C39 51.3(17) . . . . ?
Np C28 C38 C40 174.5(12) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C1 C6 P1 137.3(9) . . . . ?
N1 C1 C6 O1 1.4(15) . . . . ?
N1 C5 C15 P2 -136.0(9) . . . . ?
N1 C5 C15 O2 -4.7(16) . . . . ?
C1 N1 C5 C4 -2.0(14) . . . . ?
C1 N1 C5 C15 -179.4(13) . . . . ?
C1 C2 C3 C4 -2.2(16) . . . . ?
C2 C1 C6 P1 -41.8(19) . . . . ?
C2 C1 C6 O1 -177.7(14) . . . . ?
C2 C3 C4 C5 0.9(15) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C15 178.4(12) . . . . ?
C4 C5 C15 P2 46.6(17) . . . . ?
C4 C5 C15 O2 177.9(12) . . . . ?
C5 N1 C1 C2 0.6(13) . . . . ?
C5 N1 C1 C6 -178.5(12) . . . . ?
C6 P1 C7 C8 165.4(9) . . . . ?
C6 P1 C7 C9 51.3(10) . . . . ?
C6 P1 C7 C10 -70.0(12) . . . . ?
C6 P1 C11 C12 -74.9(10) . . . . ?
C6 P1 C11 C13 167.1(10) . . . . ?
C6 P1 C11 C14 43.8(12) . . . . ?
C6 C1 C2 C3 -179.5(13) . . . . ?
C7 P1 C6 O1 40.7(11) . . . . ?
C7 P1 C6 C1 -90.1(10) . . . . ?
C7 P1 C11 C12 174.3(9) . . . . ?
C7 P1 C11 C13 56.3(11) . . . . ?
C7 P1 C11 C14 -67.0(12) . . . . ?
C11 P1 C6 O1 -73.9(11) . . . . ?
C11 P1 C6 C1 155.4(9) . . . . ?
C11 P1 C7 C8 -85.5(10) . . . . ?
C11 P1 C7 C9 160.4(9) . . . . ?
C11 P1 C7 C10 39.1(13) . . . . ?
C15 P2 C16 C17 -54.0(11) . . . . ?
C15 P2 C16 C18 -169.2(10) . . . . ?
C15 P2 C16 C19 67.2(12) . . . . ?
C15 P2 C20 C23 -51.9(13) . . . . ?
C15 P2 C20 C21 73.1(15) . . . . ?
C15 P2 C20 C22 -174.9(13) . . . . ?
C16 P2 C15 O2 -34.8(11) . . . . ?
C16 P2 C15 C5 90.5(10) . . . . ?
C16 P2 C20 C23 60.7(14) . . . . ?
C16 P2 C20 C21 -174.3(13) . . . . ?
C16 P2 C20 C22 -62.3(16) . . . . ?
C24 C25 C26 Np -69.7(7) . . . . ?
C24 C25 C26 C27 -1.0(18) . . . . ?
C24 C25 C26 C29 -179.1(13) . . . . ?
C24 C25 C35 C36 37.8(19) . . . . ?
C24 C25 C35 C37 -82.8(18) . . . . ?
C24 C28 C38 C39 -41(2) . . . . ?
C24 C28 C38 C40 81.7(19) . . . . ?
C25 C24 C28 Np 65.9(6) . . . . ?
C25 C24 C28 C27 -1.8(13) . . . . ?
C25 C24 C28 C38 -176.4(15) . . . . ?
C25 C26 C27 Np -69.6(12) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C25 C26 C27 C32 -175.5(11) . . . . ?
C25 C26 C29 C30 175.8(15) . . . . ?
C25 C26 C29 C33 -1(2) . . . . ?
C26 C25 C35 C36 -148.5(15) . . . . ?
C26 C25 C35 C37 90.8(18) . . . . ?
C26 C27 C28 Np -67.9(13) . . . . ?
C26 C27 C28 C24 1.1(19) . . . . ?
C26 C27 C28 C38 175.3(16) . . . . ?
C26 C27 C32 C31 -1(3) . . . . ?
C26 C27 C32 C34 178.9(16) . . . . ?
C26 C29 C30 C31 0(3) . . . . ?
C27 C26 C29 C30 -2(2) . . . . ?
C27 C26 C29 C33 -179.0(15) . . . . ?
C27 C28 C38 C39 145.0(17) . . . . ?
C27 C28 C38 C40 -92(2) . . . . ?
C28 C24 C25 Np -65.6(7) . . . . ?
C28 C24 C25 C26 1.7(10) . . . . ?
C28 C24 C25 C35 176.8(16) . . . . ?
C28 C27 C32 C31 -175.4(17) . . . . ?
C28 C27 C32 C34 5(3) . . . . ?
C29 C26 C27 Np 108.8(13) . . . . ?
C29 C26 C27 C28 178.4(10) . . . . ?
C29 C26 C27 C32 3(3) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 C27 -1(3) . . . . ?
C30 C31 C32 C34 179.0(17) . . . . ?
C32 C27 C28 Np 106.9(19) . . . . ?
C32 C27 C28 C24 175.8(16) . . . . ?
C32 C27 C28 C38 -10(3) . . . . ?
C33 C29 C30 C31 177.2(17) . . . . ?
C35 C25 C26 Np 115.5(15) . . . . ?
C35 C25 C26 C27 -175.8(15) . . . . ?
C35 C25 C26 C29 6(3) . . . . ?
C41 C42 C43 C44 179(4) . . . . ?
C42 C43 C44 C45 178(4) . . . . ?
C20 P2 C15 O2 83.0(12) . . . . ?
C20 P2 C15 C5 -151.7(11) . . . . ?
C20 P2 C16 C17 -164.1(11) . . . . ?
C20 P2 C16 C18 80.7(12) . . . . ?
C20 P2 C16 C19 -42.9(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62756
2 0.37244

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_nptempint2
_database_code_depnum_ccdc_archive 'CCDC 2297382'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H65 Cl2 N3 Np O2 P2, 2(C6 H5 F0.5), C3 H2.5 F0.333, C3 H2.5 F0.667'
_chemical_formula_sum            'C59 H80 Cl2 F2 N3 Np O2 P2'
_chemical_formula_weight         1271.10
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   14.7455(19)
_cell_length_b                   15.1440(18)
_cell_length_c                   15.9601(18)
_cell_angle_alpha                76.118(6)
_cell_angle_beta                 69.493(6)
_cell_angle_gamma                72.912(6)
_cell_volume                     3153.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.6602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35734
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_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           1.4
_diffrn_source_power             0.07
_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                12067
_reflns_number_total             13247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.106
_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)+(0.0472P)²+10.7067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.025 and sigma for terminal
atoms of 0.05
Uanis(F1) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq:
with sigma of 0.025 and sigma for terminal atoms of 0.05
3. Others
 Fixed Sof: F2(0.5) F3(0.33333) C54(0.5) C59(0.5) H59(0.5) C58(0.5) H58(0.5)
 C57(0.5) H57(0.5) C56(0.5) H56(0.5) C55(0.5) H55(0.5) F4(0.66666) C60(0.5)
 C65(0.5) H65(0.5) C64(0.5) H64(0.5) C63(0.5) H63(0.5) C62(0.5) H62(0.5)
 C61(0.5) H61(0.5) F1(0.5)
4.a Free rotating group:
 F2(C48,C53,C52,C51,C50,C49,H53,H52,H50,H49), F3(C54,C59,C58,C57,C56,C55),
 F4(C60,C65,C64,C63,C62,C61), F1(C42,C43,C44,C45,C46,C47)
4.b Ternary CH refined with riding coordinates:
 C1(H1), C7(H7)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C3(H3), C4(H4), C5(H5), C24(H24), C25(H25), C34(H34), C36(H36),
 C37(H37), C51(H51), C59(H59), C58(H58), C57(H57), C56(H56), C55(H55), C65(H65),
  C64(H64), C63(H63), C62(H62), C61(H61), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C15(H15A,H15B,
 H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_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
Np1 Np 0.71447(2) 0.20989(2) 0.54210(2) 0.01674(6) Uani 1 1 d . . . . .
P1 P 0.51276(9) 0.30331(8) 0.33812(8) 0.0229(2) Uani 1 1 d . . . . .
P2 P 0.45320(9) 0.23936(8) 0.82913(8) 0.0224(2) Uani 1 1 d . . . . .
Cl1 Cl 0.72113(9) 0.03100(8) 0.55649(8) 0.0293(2) Uani 1 1 d . . . . .
Cl2 Cl 0.76531(10) 0.36812(8) 0.52600(10) 0.0355(3) Uani 1 1 d . . . . .
O1 O 0.6642(2) 0.2540(2) 0.4238(2) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.6315(2) 0.2171(2) 0.68165(19) 0.0188(6) Uani 1 1 d . . . . .
N1 N 0.5471(3) 0.3137(2) 0.5661(2) 0.0181(7) Uani 1 1 d . . . . .
N3 N 0.8702(3) 0.1514(3) 0.5977(3) 0.0238(8) Uani 1 1 d . . . . .
C27 C 1.0428(3) 0.1289(3) 0.5725(3) 0.0209(9) Uani 1 1 d . . . . .
H27 H 1.107592 0.123830 0.530339 0.025 Uiso 1 1 calc R U . . .
N2 N 0.8873(3) 0.1751(3) 0.4230(3) 0.0262(8) Uani 1 1 d . . . . .
C2 C 0.5140(3) 0.3566(3) 0.4949(3) 0.0218(9) Uani 1 1 d . . . . .
C1 C 0.5837(3) 0.3254(3) 0.4064(3) 0.0215(9) Uani 1 1 d . . . . .
H1 H 0.612637 0.379882 0.370559 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5037(4) 0.1779(3) 0.3779(3) 0.0259(10) Uani 1 1 d . . . . .
C11 C 0.4625(4) 0.1674(3) 0.4811(3) 0.0291(10) Uani 1 1 d . . . . .
H11A H 0.405001 0.219244 0.498545 0.044 Uiso 1 1 calc R U . . .
H11B H 0.514122 0.168284 0.506126 0.044 Uiso 1 1 calc R U . . .
H11C H 0.441943 0.108040 0.504810 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4259(4) 0.1635(4) 0.3421(4) 0.0357(12) Uani 1 1 d . . . . .
H9A H 0.448091 0.175191 0.275742 0.054 Uiso 1 1 calc R U . . .
H9B H 0.362094 0.206904 0.364665 0.054 Uiso 1 1 calc R U . . .
H9C H 0.417867 0.099057 0.362901 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5996(4) 0.1028(3) 0.3523(4) 0.0299(11) Uani 1 1 d . . . . .
H10A H 0.586380 0.041071 0.380605 0.045 Uiso 1 1 calc R U . . .
H10B H 0.649868 0.113515 0.373415 0.045 Uiso 1 1 calc R U . . .
H10C H 0.624172 0.105813 0.286343 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6028(4) 0.3179(4) 0.2195(3) 0.0317(11) Uani 1 1 d . . . . .
C15 C 0.5734(5) 0.2778(4) 0.1559(4) 0.0402(13) Uani 1 1 d . . . . .
H15A H 0.612838 0.294705 0.093257 0.060 Uiso 1 1 calc R U . . .
H15B H 0.502527 0.303546 0.162082 0.060 Uiso 1 1 calc R U . . .
H15C H 0.586024 0.209603 0.171621 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5844(6) 0.4245(4) 0.1904(4) 0.0465(15) Uani 1 1 d . . . . .
H14A H 0.593046 0.453297 0.235069 0.070 Uiso 1 1 calc R U . . .
H14B H 0.516464 0.449214 0.186398 0.070 Uiso 1 1 calc R U . . .
H14C H 0.631982 0.438933 0.131134 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7128(4) 0.2772(4) 0.2102(3) 0.0381(13) Uani 1 1 d . . . . .
H13A H 0.724303 0.209275 0.228800 0.057 Uiso 1 1 calc R U . . .
H13B H 0.732497 0.304826 0.248770 0.057 Uiso 1 1 calc R U . . .
H13C H 0.752241 0.291216 0.146969 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4264(3) 0.4248(3) 0.5051(3) 0.0224(9) Uani 1 1 d . . . . .
H3 H 0.404480 0.456680 0.454126 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3713(4) 0.4458(3) 0.5908(3) 0.0263(10) Uani 1 1 d . . . . .
H4 H 0.310394 0.491759 0.599292 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4048(4) 0.3998(3) 0.6645(3) 0.0253(10) Uani 1 1 d . . . . .
H5 H 0.367093 0.413282 0.723755 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4940(3) 0.3341(3) 0.6500(3) 0.0203(9) Uani 1 1 d . . . . .
C7 C 0.5452(3) 0.2819(3) 0.7209(3) 0.0197(9) Uani 1 1 d . . . . .
H7 H 0.569071 0.329388 0.736451 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4510(4) 0.1202(3) 0.8141(3) 0.0270(10) Uani 1 1 d . . . . .
C18 C 0.4307(4) 0.1347(4) 0.7228(3) 0.0337(11) Uani 1 1 d . . . . .
H18A H 0.489975 0.146472 0.673291 0.050 Uiso 1 1 calc R U . . .
H18B H 0.374512 0.188257 0.720231 0.050 Uiso 1 1 calc R U . . .
H18C H 0.414813 0.078434 0.716963 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3613(4) 0.0902(5) 0.8891(4) 0.0431(14) Uani 1 1 d . . . . .
H17A H 0.351556 0.033750 0.876830 0.065 Uiso 1 1 calc R U . . .
H17B H 0.301438 0.140543 0.890298 0.065 Uiso 1 1 calc R U . . .
H17C H 0.373765 0.077093 0.947733 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5437(4) 0.0423(3) 0.8141(3) 0.0318(11) Uani 1 1 d . . . . .
H19A H 0.555723 0.031081 0.872857 0.048 Uiso 1 1 calc R U . . .
H19B H 0.601074 0.060578 0.766119 0.048 Uiso 1 1 calc R U . . .
H19C H 0.534139 -0.014931 0.803464 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5192(4) 0.2309(3) 0.9142(3) 0.0265(10) Uani 1 1 d . . . . .
C21 C 0.4693(4) 0.1739(4) 1.0035(3) 0.0382(13) Uani 1 1 d . . . . .
H21A H 0.491434 0.181157 1.052088 0.057 Uiso 1 1 calc R U . . .
H21B H 0.487677 0.107706 0.996784 0.057 Uiso 1 1 calc R U . . .
H21C H 0.396826 0.196446 1.018521 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4996(5) 0.3316(4) 0.9290(4) 0.0408(14) Uani 1 1 d . . . . .
H22A H 0.427679 0.358093 0.948337 0.061 Uiso 1 1 calc R U . . .
H22B H 0.530568 0.368740 0.872265 0.061 Uiso 1 1 calc R U . . .
H22C H 0.527894 0.332727 0.975738 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6319(4) 0.1894(4) 0.8866(3) 0.0313(11) Uani 1 1 d . . . . .
H23A H 0.657706 0.187884 0.935857 0.047 Uiso 1 1 calc R U . . .
H23B H 0.664562 0.228105 0.832042 0.047 Uiso 1 1 calc R U . . .
H23C H 0.645364 0.125707 0.874147 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8588(4) 0.1403(4) 0.6863(3) 0.0329(12) Uani 1 1 d . . . . .
H24 H 0.793654 0.142961 0.727368 0.039 Uiso 1 1 calc R U . . .
C25 C 0.9358(4) 0.1252(4) 0.7209(3) 0.0335(12) Uani 1 1 d . . . . .
H25 H 0.923284 0.117916 0.784465 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0322(3) 0.1206(3) 0.6634(3) 0.0241(9) Uani 1 1 d . . . . .
C28 C 0.9632(3) 0.1441(3) 0.5408(3) 0.0199(9) Uani 1 1 d . . . . .
C33 C 0.9725(3) 0.1570(3) 0.4427(3) 0.0205(9) Uani 1 1 d . . . . .
C34 C 1.0636(3) 0.1515(3) 0.3753(3) 0.0216(9) Uani 1 1 d . . . . .
H34 H 1.123273 0.136823 0.391228 0.026 Uiso 1 1 calc R U . . .
C35 C 1.0679(3) 0.1673(3) 0.2846(3) 0.0254(10) Uani 1 1 d . . . . .
C36 C 0.9790(4) 0.1827(5) 0.2667(3) 0.0392(14) Uani 1 1 d . . . . .
H36 H 0.978370 0.190721 0.205953 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8914(4) 0.1866(5) 0.3363(3) 0.0377(13) Uani 1 1 d . . . . .
H37 H 0.831111 0.197918 0.322102 0.045 Uiso 1 1 calc R U . . .
C38 C 1.1653(4) 0.1671(4) 0.2069(3) 0.0288(11) Uani 1 1 d . . . . .
C40 C 1.2512(4) 0.1655(5) 0.2397(4) 0.0404(14) Uani 1 1 d . . . . .
H40A H 1.263194 0.108131 0.282337 0.061 Uiso 1 1 calc R U . . .
H40B H 1.234456 0.219920 0.269883 0.061 Uiso 1 1 calc R U . . .
H40C H 1.311288 0.167470 0.187805 0.061 Uiso 1 1 calc R U . . .
C39 C 1.1924(5) 0.0802(6) 0.1631(5) 0.065(2) Uani 1 1 d . . . . .
H39A H 1.254916 0.079205 0.113675 0.098 Uiso 1 1 calc R U . . .
H39B H 1.139341 0.081251 0.138987 0.098 Uiso 1 1 calc R U . . .
H39C H 1.200310 0.024297 0.208349 0.098 Uiso 1 1 calc R U . . .
C41 C 1.1506(5) 0.2557(6) 0.1397(5) 0.065(2) Uani 1 1 d . . . . .
H41A H 1.211711 0.255908 0.088742 0.098 Uiso 1 1 calc R U . . .
H41B H 1.134795 0.310262 0.169491 0.098 Uiso 1 1 calc R U . . .
H41C H 1.095678 0.258335 0.117335 0.098 Uiso 1 1 calc R U . . .
C29 C 1.1179(4) 0.1067(4) 0.7008(3) 0.0295(11) Uani 1 1 d . . . . .
C30 C 1.0891(5) 0.1784(6) 0.7658(5) 0.058(2) Uani 1 1 d . . . . .
H30A H 1.071652 0.241719 0.733691 0.087 Uiso 1 1 calc R U . . .
H30B H 1.145509 0.172799 0.787212 0.087 Uiso 1 1 calc R U . . .
H30C H 1.031892 0.165972 0.817602 0.087 Uiso 1 1 calc R U . . .
C31 C 1.1367(4) 0.0079(5) 0.7521(4) 0.0457(15) Uani 1 1 d . . . . .
H31A H 1.075133 -0.002522 0.799107 0.068 Uiso 1 1 calc R U . . .
H31B H 1.188461 -0.000296 0.780360 0.068 Uiso 1 1 calc R U . . .
H31C H 1.158463 -0.037197 0.710051 0.068 Uiso 1 1 calc R U . . .
C32 C 1.2137(4) 0.1224(4) 0.6257(4) 0.0328(11) Uani 1 1 d . . . . .
H32A H 1.235587 0.075644 0.585306 0.049 Uiso 1 1 calc R U . . .
H32B H 1.265730 0.116358 0.652975 0.049 Uiso 1 1 calc R U . . .
H32C H 1.200750 0.185125 0.591095 0.049 Uiso 1 1 calc R U . . .
F2 F 1.1599(10) 0.3561(6) 0.3358(5) 0.183(9) Uani 0.5 1 d G U P A -1
C48 C 1.1244(6) 0.3688(4) 0.4239(5) 0.153(6) Uani 1 1 d G U . A -1
C53 C 1.1894(4) 0.3778(4) 0.4647(7) 0.096(4) Uani 1 1 d G U . A -1
C52 C 1.1523(6) 0.3909(5) 0.5552(7) 0.107(4) Uani 1 1 d G U . A -1
C51 C 1.0522(7) 0.3946(4) 0.6029(5) 0.125(5) Uani 1 1 d G U . A -1
H51 H 1.027387 0.403496 0.664522 0.151 Uiso 1 1 calc R U . A -1
C50 C 0.9887(4) 0.3852(4) 0.5599(6) 0.085(3) Uani 1 1 d G U . A -1
C49 C 1.0246(5) 0.3721(4) 0.4694(6) 0.120(5) Uani 1 1 d G U . A -1
H53 H 1.266749 0.374750 0.426177 0.12(4) Uiso 1 1 d G . . A -1
H52 H 1.201952 0.398120 0.588357 0.32(12) Uiso 1 1 d G . . A -1
H50 H 0.910870 0.387981 0.596611 0.9(5) Uiso 1 1 d G . . A -1
H49 H 0.976838 0.364641 0.434411 0.8(4) Uiso 1 1 d G . . A -1
F3 F 0.9167(15) 0.3676(11) 0.0626(13) 0.211(15) Uani 0.3333 1 d G U P B 1
C54 C 0.8944(9) 0.4432(8) 0.1040(8) 0.084(5) Uani 0.5 1 d G U P B 1
C59 C 0.8969(11) 0.4288(8) 0.1923(9) 0.101(9) Uani 0.5 1 d G . P B 1
H59 H 0.913897 0.367426 0.223454 0.121 Uiso 0.5 1 calc R U P B 1
C58 C 0.8740(11) 0.5068(10) 0.2344(8) 0.088(6) Uani 0.5 1 d G U P B 1
H58 H 0.875255 0.498654 0.294868 0.106 Uiso 0.5 1 calc R U P B 1
C57 C 0.8491(12) 0.5966(9) 0.1881(10) 0.114(8) Uani 0.5 1 d G U P B 1
H57 H 0.833485 0.649509 0.217087 0.136 Uiso 0.5 1 calc R U P B 1
C56 C 0.8473(14) 0.6087(8) 0.0993(10) 0.111(9) Uani 0.5 1 d G U P B 1
H56 H 0.830423 0.669991 0.067850 0.133 Uiso 0.5 1 calc R U P B 1
C55 C 0.8701(12) 0.5315(10) 0.0563(7) 0.119(9) Uani 0.5 1 d G U P B 1
H55 H 0.868926 0.539345 -0.004242 0.142 Uiso 0.5 1 calc R U P B 1
F4 F 0.8953(14) 0.7072(10) 0.0646(9) 0.249(10) Uani 0.6667 1 d G . P C 2
C60 C 0.9004(9) 0.6225(8) 0.1181(7) 0.083(6) Uani 0.5 1 d G U P C 2
C65 C 0.9744(9) 0.5898(10) 0.1601(9) 0.087(6) Uani 0.5 1 d G U P C 2
H65 H 1.020808 0.625813 0.151690 0.105 Uiso 0.5 1 calc R U P C 2
C64 C 0.9791(13) 0.5028(10) 0.2150(11) 0.143(11) Uani 0.5 1 d G U P C 2
H64 H 1.029204 0.479035 0.244437 0.171 Uiso 0.5 1 calc R U P C 2
C63 C 0.9108(16) 0.4504(9) 0.2269(12) 0.170(16) Uani 0.5 1 d G U P C 2
H63 H 0.914338 0.391120 0.264335 0.204 Uiso 0.5 1 calc R U P C 2
C62 C 0.8371(14) 0.4852(12) 0.1837(14) 0.133(10) Uani 0.5 1 d G U P C 2
H62 H 0.790600 0.449493 0.191870 0.160 Uiso 0.5 1 calc R U P C 2
C61 C 0.8314(10) 0.5721(12) 0.1286(12) 0.157(14) Uani 0.5 1 d G U P C 2
H61 H 0.781402 0.596220 0.098971 0.189 Uiso 0.5 1 calc R U P C 2
F1 F 0.8377(8) 0.2685(7) 0.8829(10) 0.194(9) Uani 0.5 1 d G U P D 1
C42 C 0.7913(5) 0.3558(6) 0.8527(6) 0.129(5) Uani 1 1 d G U . . .
C43 C 0.7594(8) 0.4241(9) 0.9077(5) 0.178(8) Uani 1 1 d G U . . .
H43 H 0.769770 0.410355 0.965365 0.214 Uiso 1 1 calc R U . E 1
C44 C 0.7118(8) 0.5136(7) 0.8760(7) 0.147(6) Uani 1 1 d G U . . .
H44 H 0.689350 0.561576 0.912547 0.177 Uiso 1 1 calc R U . . .
C45 C 0.6970(7) 0.5332(5) 0.7913(8) 0.148(6) Uani 1 1 d G U . . .
H45 H 0.664552 0.594339 0.770119 0.178 Uiso 1 1 calc R U . . .
C46 C 0.7300(7) 0.4630(7) 0.7376(6) 0.132(5) Uani 1 1 d G U . . .
H46 H 0.719898 0.476537 0.679762 0.159 Uiso 1 1 calc R U . . .
C47 C 0.7776(7) 0.3731(6) 0.7681(6) 0.122(5) Uani 1 1 d G U . . .
H47 H 0.800193 0.324985 0.731824 0.147 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
Np1 Cl1 2.6387(12) . ?
Np1 Cl2 2.6448(12) . ?
Np1 O1 2.155(3) . ?
Np1 O2 2.145(3) . ?
Np1 N1 2.461(4) . ?
Np1 N3 2.588(4) . ?
Np1 N2 2.585(4) . ?
P1 C1 1.890(5) . ?
P1 C8 1.881(5) . ?
P1 C12 1.898(5) . ?
P2 C7 1.891(4) . ?
P2 C16 1.887(5) . ?
P2 C20 1.891(5) . ?
O1 C1 1.410(5) . ?
O2 C7 1.405(5) . ?
N1 C2 1.341(6) . ?
N1 C6 1.351(6) . ?
N3 C24 1.339(6) . ?
N3 C28 1.343(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(6) . ?
C27 C28 1.374(6) . ?
N2 C33 1.336(6) . ?
N2 C37 1.336(6) . ?
C2 C1 1.514(6) . ?
C2 C3 1.383(6) . ?
C1 H1 1.0000 . ?
C8 C11 1.528(7) . ?
C8 C9 1.536(7) . ?
C8 C10 1.528(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C15 1.531(7) . ?
C12 C14 1.539(8) . ?
C12 C13 1.523(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.383(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(6) . ?
C6 C7 1.514(6) . ?
C7 H7 1.0000 . ?
C16 C18 1.540(7) . ?
C16 C17 1.541(7) . ?
C16 C19 1.521(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.539(7) . ?
C20 C22 1.528(7) . ?
C20 C23 1.535(7) . ?
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 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.370(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(7) . ?
C26 C29 1.520(7) . ?
C28 C33 1.493(6) . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C35 C36 1.382(7) . ?
C35 C38 1.533(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(7) . ?
C37 H37 0.9500 . ?
C38 C40 1.523(7) . ?
C38 C39 1.522(8) . ?
C38 C41 1.518(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 C30 1.548(8) . ?
C29 C31 1.521(8) . ?
C29 C32 1.537(7) . ?
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 . ?
F2 C48 1.3576 . ?
C48 C53 1.3860 . ?
C48 C49 1.3860 . ?
C53 C52 1.3942 . ?
C53 H53 1.0829 . ?
C52 C51 1.3942 . ?
C52 H52 1.0841 . ?
C51 H51 0.9500 . ?
C51 C50 1.3948 . ?
C50 C49 1.3940 . ?
C50 H50 1.0838 . ?
C49 H49 1.0831 . ?
F3 C54 1.3574 . ?
C54 C59 1.3865 . ?
C54 C55 1.3856 . ?
C59 H59 0.9500 . ?
C59 C58 1.3946 . ?
C58 H58 0.9500 . ?
C58 C57 1.3947 . ?
C57 H57 0.9500 . ?
C57 C56 1.3941 . ?
C56 H56 0.9500 . ?
C56 C55 1.3940 . ?
C55 H55 0.9500 . ?
F4 C60 1.3575 . ?
C60 C65 1.3862 . ?
C60 C61 1.3861 . ?
C65 H65 0.9500 . ?
C65 C64 1.3940 . ?
C64 H64 0.9500 . ?
C64 C63 1.3947 . ?
C63 H63 0.9500 . ?
C63 C62 1.3948 . ?
C62 H62 0.9500 . ?
C62 C61 1.3943 . ?
C61 H61 0.9500 . ?
F1 C42 1.3577 . ?
C42 C43 1.3864 . ?
C42 C47 1.3863 . ?
C43 H43 0.9500 . ?
C43 C44 1.3946 . ?
C44 H44 0.9500 . ?
C44 C45 1.3938 . ?
C45 H45 0.9500 . ?
C45 C46 1.3939 . ?
C46 H46 0.9500 . ?
C46 C47 1.3942 . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Np1 Cl2 162.45(4) . . ?
O1 Np1 Cl1 95.72(9) . . ?
O1 Np1 Cl2 94.04(9) . . ?
O1 Np1 N1 65.36(12) . . ?
O1 Np1 N3 144.31(12) . . ?
O1 Np1 N2 82.75(12) . . ?
O2 Np1 Cl1 93.96(9) . . ?
O2 Np1 Cl2 90.98(9) . . ?
O2 Np1 O1 129.67(12) . . ?
O2 Np1 N1 65.82(11) . . ?
O2 Np1 N3 85.65(11) . . ?
O2 Np1 N2 147.32(12) . . ?
N1 Np1 Cl1 115.06(9) . . ?
N1 Np1 Cl2 82.30(9) . . ?
N1 Np1 N3 145.09(12) . . ?
N1 Np1 N2 142.82(12) . . ?
N3 Np1 Cl1 85.24(10) . . ?
N3 Np1 Cl2 78.35(10) . . ?
N2 Np1 Cl1 85.42(10) . . ?
N2 Np1 Cl2 81.38(10) . . ?
N2 Np1 N3 61.71(12) . . ?
C1 P1 C12 101.0(2) . . ?
C8 P1 C1 105.4(2) . . ?
C8 P1 C12 110.8(2) . . ?
C16 P2 C7 104.6(2) . . ?
C16 P2 C20 111.7(2) . . ?
C20 P2 C7 100.6(2) . . ?
C1 O1 Np1 130.7(3) . . ?
C7 O2 Np1 130.2(3) . . ?
C2 N1 Np1 119.8(3) . . ?
C2 N1 C6 120.7(4) . . ?
C6 N1 Np1 119.1(3) . . ?
C24 N3 Np1 119.3(3) . . ?
C24 N3 C28 117.3(4) . . ?
C28 N3 Np1 122.7(3) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C28 C27 C26 122.4(4) . . ?
C33 N2 Np1 123.0(3) . . ?
C37 N2 Np1 118.2(3) . . ?
C37 N2 C33 118.3(4) . . ?
N1 C2 C1 113.3(4) . . ?
N1 C2 C3 120.9(4) . . ?
C3 C2 C1 125.8(4) . . ?
P1 C1 H1 105.9 . . ?
O1 C1 P1 118.3(3) . . ?
O1 C1 C2 109.0(4) . . ?
O1 C1 H1 105.9 . . ?
C2 C1 P1 111.1(3) . . ?
C2 C1 H1 105.9 . . ?
C11 C8 P1 105.9(3) . . ?
C11 C8 C9 107.9(4) . . ?
C9 C8 P1 107.2(3) . . ?
C10 C8 P1 117.2(3) . . ?
C10 C8 C11 108.7(4) . . ?
C10 C8 C9 109.6(4) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
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 . . ?
C15 C12 P1 109.8(4) . . ?
C15 C12 C14 107.4(4) . . ?
C14 C12 P1 103.8(4) . . ?
C13 C12 P1 116.5(3) . . ?
C13 C12 C15 109.3(5) . . ?
C13 C12 C14 109.6(5) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 120.8(4) . . ?
N1 C6 C7 113.1(4) . . ?
C5 C6 C7 126.0(4) . . ?
P2 C7 H7 105.6 . . ?
O2 C7 P2 118.5(3) . . ?
O2 C7 C6 109.4(3) . . ?
O2 C7 H7 105.6 . . ?
C6 C7 P2 111.1(3) . . ?
C6 C7 H7 105.6 . . ?
C18 C16 P2 105.6(3) . . ?
C18 C16 C17 107.6(4) . . ?
C17 C16 P2 107.8(4) . . ?
C19 C16 P2 117.5(4) . . ?
C19 C16 C18 109.0(4) . . ?
C19 C16 C17 108.9(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 108.4(4) . . ?
C22 C20 P2 104.5(3) . . ?
C22 C20 C21 108.8(4) . . ?
C22 C20 C23 108.9(5) . . ?
C23 C20 P2 116.8(3) . . ?
C23 C20 C21 109.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24 118.2 . . ?
N3 C24 C25 123.6(5) . . ?
C25 C24 H24 118.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 115.3(4) . . ?
C27 C26 C29 124.0(4) . . ?
C25 C26 C29 120.6(4) . . ?
N3 C28 C27 121.1(4) . . ?
N3 C28 C33 115.6(4) . . ?
C27 C28 C33 123.3(4) . . ?
N2 C33 C28 115.8(4) . . ?
N2 C33 C34 121.6(4) . . ?
C34 C33 C28 122.6(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C38 123.0(4) . . ?
C36 C35 C34 116.6(4) . . ?
C36 C35 C38 120.4(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
N2 C37 C36 122.8(5) . . ?
N2 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C40 C38 C35 112.1(4) . . ?
C39 C38 C35 108.9(5) . . ?
C39 C38 C40 108.1(5) . . ?
C41 C38 C35 108.5(4) . . ?
C41 C38 C40 107.8(5) . . ?
C41 C38 C39 111.4(6) . . ?
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 . . ?
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 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 C29 C30 108.8(4) . . ?
C26 C29 C31 108.8(5) . . ?
C26 C29 C32 112.1(4) . . ?
C31 C29 C30 109.8(5) . . ?
C31 C29 C32 109.5(4) . . ?
C32 C29 C30 107.7(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F2 C48 C53 118.7 . . ?
F2 C48 C49 118.7 . . ?
C53 C48 C49 122.6 . . ?
C48 C53 C52 118.3 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 H53 121.9 . . ?
C53 C52 C51 120.5 . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 120.1 . . ?
C52 C51 H51 120.1 . . ?
C52 C51 C50 119.8 . . ?
C50 C51 H51 120.1 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 120.4 . . ?
C49 C50 H50 119.4 . . ?
C48 C49 C50 118.4 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 121.9 . . ?
F3 C54 C59 118.7 . . ?
F3 C54 C55 118.7 . . ?
C55 C54 C59 122.6 . . ?
C54 C59 H59 120.8 . . ?
C54 C59 C58 118.3 . . ?
C58 C59 H59 120.8 . . ?
C59 C58 H58 119.8 . . ?
C59 C58 C57 120.4 . . ?
C57 C58 H58 119.8 . . ?
C58 C57 H57 120.1 . . ?
C56 C57 C58 119.9 . . ?
C56 C57 H57 120.1 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.4 . . ?
C55 C56 H56 119.8 . . ?
C54 C55 C56 118.4 . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
F4 C60 C65 118.7 . . ?
F4 C60 C61 118.7 . . ?
C61 C60 C65 122.6 . . ?
C60 C65 H65 120.8 . . ?
C60 C65 C64 118.3 . . ?
C64 C65 H65 120.8 . . ?
C65 C64 H64 119.8 . . ?
C65 C64 C63 120.5 . . ?
C63 C64 H64 119.8 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.8 . . ?
C62 C63 H63 120.1 . . ?
C63 C62 H62 119.8 . . ?
C61 C62 C63 120.5 . . ?
C61 C62 H62 119.8 . . ?
C60 C61 C62 118.3 . . ?
C60 C61 H61 120.9 . . ?
C62 C61 H61 120.9 . . ?
F1 C42 C43 118.7 . . ?
F1 C42 C47 118.7 . . ?
C47 C42 C43 122.6 . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.3 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 118.3 . . ?
C42 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?

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
Np1 O1 C1 P1 -143.0(2) . . . . ?
Np1 O1 C1 C2 -14.9(5) . . . . ?
Np1 O2 C7 P2 146.8(2) . . . . ?
Np1 O2 C7 C6 18.2(5) . . . . ?
Np1 N1 C2 C1 6.4(5) . . . . ?
Np1 N1 C2 C3 -171.0(3) . . . . ?
Np1 N1 C6 C5 172.8(3) . . . . ?
Np1 N1 C6 C7 -4.4(5) . . . . ?
Np1 N3 C24 C25 -168.5(4) . . . . ?
Np1 N3 C28 C27 168.4(3) . . . . ?
Np1 N3 C28 C33 -9.5(5) . . . . ?
Np1 N2 C33 C28 8.7(6) . . . . ?
Np1 N2 C33 C34 -170.9(3) . . . . ?
Np1 N2 C37 C36 170.7(5) . . . . ?
N1 C2 C1 P1 135.3(3) . . . . ?
N1 C2 C1 O1 3.3(5) . . . . ?
N1 C2 C3 C4 -2.3(7) . . . . ?
N1 C6 C7 P2 -138.9(3) . . . . ?
N1 C6 C7 O2 -6.3(5) . . . . ?
N3 C24 C25 C26 -0.1(9) . . . . ?
N3 C28 C33 N2 0.6(6) . . . . ?
N3 C28 C33 C34 -179.9(4) . . . . ?
C27 C26 C29 C30 130.5(6) . . . . ?
C27 C26 C29 C31 -110.0(5) . . . . ?
C27 C26 C29 C32 11.4(7) . . . . ?
C27 C28 C33 N2 -177.3(4) . . . . ?
C27 C28 C33 C34 2.2(7) . . . . ?
N2 C33 C34 C35 1.8(7) . . . . ?
C2 N1 C6 C5 -0.3(6) . . . . ?
C2 N1 C6 C7 -177.5(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C1 P1 C8 C11 51.5(4) . . . . ?
C1 P1 C8 C9 166.5(3) . . . . ?
C1 P1 C8 C10 -69.9(4) . . . . ?
C1 P1 C12 C15 165.0(4) . . . . ?
C1 P1 C12 C14 -80.4(4) . . . . ?
C1 P1 C12 C13 40.1(4) . . . . ?
C1 C2 C3 C4 -179.5(4) . . . . ?
C8 P1 C1 O1 39.3(4) . . . . ?
C8 P1 C1 C2 -87.8(3) . . . . ?
C8 P1 C12 C15 53.7(4) . . . . ?
C8 P1 C12 C14 168.3(4) . . . . ?
C8 P1 C12 C13 -71.2(5) . . . . ?
C12 P1 C1 O1 -76.1(4) . . . . ?
C12 P1 C1 C2 156.8(3) . . . . ?
C12 P1 C8 C11 159.9(3) . . . . ?
C12 P1 C8 C9 -85.1(4) . . . . ?
C12 P1 C8 C10 38.5(4) . . . . ?
C3 C2 C1 P1 -47.4(5) . . . . ?
C3 C2 C1 O1 -179.4(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 N1 -1.1(7) . . . . ?
C4 C5 C6 C7 175.8(4) . . . . ?
C5 C6 C7 P2 44.0(6) . . . . ?
C5 C6 C7 O2 176.7(4) . . . . ?
C6 N1 C2 C1 179.5(4) . . . . ?
C6 N1 C2 C3 2.0(6) . . . . ?
C7 P2 C16 C18 -52.5(4) . . . . ?
C7 P2 C16 C17 -167.4(4) . . . . ?
C7 P2 C16 C19 69.2(4) . . . . ?
C7 P2 C20 C21 -165.8(3) . . . . ?
C7 P2 C20 C22 78.3(4) . . . . ?
C7 P2 C20 C23 -42.0(4) . . . . ?
C16 P2 C7 O2 -38.7(4) . . . . ?
C16 P2 C7 C6 89.1(3) . . . . ?
C16 P2 C20 C21 -55.4(4) . . . . ?
C16 P2 C20 C22 -171.3(3) . . . . ?
C16 P2 C20 C23 68.4(4) . . . . ?
C20 P2 C7 O2 77.2(4) . . . . ?
C20 P2 C7 C6 -155.0(3) . . . . ?
C20 P2 C16 C18 -160.4(3) . . . . ?
C20 P2 C16 C17 84.7(4) . . . . ?
C20 P2 C16 C19 -38.7(4) . . . . ?
C24 N3 C28 C27 -2.1(7) . . . . ?
C24 N3 C28 C33 -180.0(4) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C24 C25 C26 C29 178.2(5) . . . . ?
C25 C26 C29 C30 -49.9(7) . . . . ?
C25 C26 C29 C31 69.7(6) . . . . ?
C25 C26 C29 C32 -169.0(5) . . . . ?
C26 C27 C28 N3 -0.2(7) . . . . ?
C26 C27 C28 C33 177.5(4) . . . . ?
C28 N3 C24 C25 2.3(8) . . . . ?
C28 C27 C26 C25 2.3(7) . . . . ?
C28 C27 C26 C29 -178.0(5) . . . . ?
C28 C33 C34 C35 -177.7(4) . . . . ?
C33 N2 C37 C36 -1.5(9) . . . . ?
C33 C34 C35 C36 -3.7(7) . . . . ?
C33 C34 C35 C38 176.9(4) . . . . ?
C34 C35 C36 C37 3.2(9) . . . . ?
C34 C35 C38 C40 -10.4(7) . . . . ?
C34 C35 C38 C39 109.2(6) . . . . ?
C34 C35 C38 C41 -129.4(6) . . . . ?
C35 C36 C37 N2 -0.6(10) . . . . ?
C36 C35 C38 C40 170.2(5) . . . . ?
C36 C35 C38 C39 -70.2(7) . . . . ?
C36 C35 C38 C41 51.3(8) . . . . ?
C37 N2 C33 C28 -179.5(5) . . . . ?
C37 N2 C33 C34 0.9(7) . . . . ?
C38 C35 C36 C37 -177.4(6) . . . . ?
F2 C48 C53 C52 180.0 . . . . ?
F2 C48 C49 C50 180.0 . . . . ?
C48 C53 C52 C51 0.0 . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
F3 C54 C59 C58 180.0 . . . . ?
F3 C54 C55 C56 180.0 . . . . ?
C54 C59 C58 C57 0.0 . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C59 C58 C57 C56 -0.1 . . . . ?
C58 C57 C56 C55 0.1 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
F4 C60 C65 C64 180.0 . . . . ?
F4 C60 C61 C62 180.0 . . . . ?
C60 C65 C64 C63 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
F1 C42 C43 C44 -180.0 . . . . ?
F1 C42 C47 C46 -180.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C47 C46 0.1 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.1 . . . . ?
C45 C46 C47 C42 -0.1 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 203.6 57.3 ?
2 0.500 0.500 0.000 16.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mesoonouindcl
_database_code_depnum_ccdc_archive 'CCDC 2297383'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H64 Cl N O2 P2 U), C5 H12'
_chemical_formula_sum            'C85 H140 Cl2 N2 O4 P4 U2'
_chemical_formula_weight         1924.82
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.5847(9)
_cell_length_b                   15.9526(9)
_cell_length_c                   20.0810(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.634(4)
_cell_angle_gamma                90
_cell_volume                     4452.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1376 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8002.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48044
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.700
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_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           1.4
_diffrn_source_power             0.07
_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                7347
_reflns_number_total             10273
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.520
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.4058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) = Uanis(C20A)
Uanis(C41) = Uanis(C45)
2. Same fragment restrains
{C45, C44, C43, C42, C41} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C41, C42, C43, C44, C45}
3. Others
 Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C20)=Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(1)
 Fixed Sof: C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C15(H15), C35(H35), C38(H38)
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
4.c Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C45(H45A,H45B,H45C)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C24(H24), C30(H30), C31(H31)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21A(H21A,H21B,H21C), C21(H21D,H21E,H21F),
 C22A(H22A,H22B,H22C), C22(H22D,H22E,H22F), C23A(H23A,H23B,H23C), C23(H23D,H23E,
 H23F), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), 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     ?
_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 0.60806(2) 0.32001(2) 0.60541(2) 0.02456(6) Uani 1 1 d . . . . .
Cl1 Cl 0.49153(10) 0.36589(7) 0.48562(5) 0.0370(3) Uani 1 1 d . . . . .
P1 P 0.36215(9) 0.14279(8) 0.64443(5) 0.0259(3) Uani 1 1 d . . . . .
P2 P 0.76236(9) 0.12564(8) 0.48967(5) 0.0290(3) Uani 1 1 d . . . . .
O1 O 0.5020(2) 0.26816(17) 0.64650(13) 0.0236(7) Uani 1 1 d . . . . .
O2 O 0.7117(2) 0.26026(17) 0.56584(13) 0.0259(7) Uani 1 1 d . . . . .
N1 N 0.6188(3) 0.1666(2) 0.62247(15) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.5582(3) 0.1277(3) 0.65130(18) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.5641(3) 0.0416(3) 0.66253(19) 0.0241(9) Uani 1 1 d . . . . .
H2 H 0.521312 0.014132 0.682866 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6337(3) -0.0036(3) 0.64350(19) 0.0236(10) Uani 1 1 d . . . . .
H3 H 0.639417 -0.062361 0.651529 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6950(3) 0.0370(3) 0.61268(19) 0.0235(9) Uani 1 1 d . U . . .
H4 H 0.742326 0.006696 0.598860 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6850(3) 0.1238(3) 0.60263(18) 0.0214(9) Uani 1 1 d . . . . .
C6 C 0.4881(3) 0.1871(3) 0.66950(19) 0.0230(9) Uani 1 1 d . . . . .
H6 H 0.509334 0.190273 0.721686 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3054(3) 0.1771(3) 0.5513(2) 0.0287(10) Uani 1 1 d . . . . .
C8 C 0.2138(4) 0.1246(3) 0.5238(2) 0.0364(12) Uani 1 1 d . . . . .
H8A H 0.169621 0.137678 0.550683 0.055 Uiso 1 1 calc R U . . .
H8B H 0.230402 0.064924 0.528832 0.055 Uiso 1 1 calc R U . . .
H8C H 0.182800 0.137611 0.474413 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3751(3) 0.1484(3) 0.5119(2) 0.0286(10) Uani 1 1 d . . . . .
H9A H 0.432577 0.184027 0.525151 0.043 Uiso 1 1 calc R U . . .
H9B H 0.343548 0.152941 0.461474 0.043 Uiso 1 1 calc R U . . .
H9C H 0.393733 0.090048 0.523975 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2817(4) 0.2697(3) 0.5377(2) 0.0328(11) Uani 1 1 d . . . . .
H10A H 0.257823 0.279713 0.487218 0.049 Uiso 1 1 calc R U . . .
H10B H 0.339789 0.303183 0.558022 0.049 Uiso 1 1 calc R U . . .
H10C H 0.232190 0.285799 0.559121 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3085(4) 0.2027(3) 0.7051(2) 0.0364(12) Uani 1 1 d . . . . .
C12 C 0.3525(4) 0.1617(4) 0.7762(2) 0.0482(15) Uani 1 1 d . . . . .
H12A H 0.421930 0.172423 0.792268 0.072 Uiso 1 1 calc R U . . .
H12B H 0.341057 0.101076 0.772206 0.072 Uiso 1 1 calc R U . . .
H12C H 0.322909 0.185120 0.809874 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1991(4) 0.1880(4) 0.6824(3) 0.0526(16) Uani 1 1 d . . . . .
H13A H 0.171921 0.213009 0.716840 0.079 Uiso 1 1 calc R U . . .
H13B H 0.185963 0.127632 0.679231 0.079 Uiso 1 1 calc R U . . .
H13C H 0.169701 0.213979 0.636676 0.079 Uiso 1 1 calc R U . . .
C14 C 0.3280(4) 0.2970(3) 0.7116(2) 0.0387(13) Uani 1 1 d . . . . .
H14A H 0.299544 0.323748 0.666034 0.058 Uiso 1 1 calc R U . . .
H14B H 0.397565 0.306924 0.727215 0.058 Uiso 1 1 calc R U . . .
H14C H 0.299318 0.320884 0.745645 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7464(3) 0.1771(3) 0.5706(2) 0.0244(9) Uani 1 1 d . . . . .
H15 H 0.811879 0.178420 0.605655 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6623(3) 0.1684(3) 0.4152(2) 0.0254(10) Uani 1 1 d . . . . .
C17 C 0.5707(3) 0.1483(3) 0.4343(2) 0.0303(11) Uani 1 1 d . . . . .
H17A H 0.570842 0.089003 0.446992 0.045 Uiso 1 1 calc R U . . .
H17B H 0.514204 0.159991 0.394107 0.045 Uiso 1 1 calc R U . . .
H17C H 0.568284 0.183139 0.473916 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6603(4) 0.1150(3) 0.3505(2) 0.0343(11) Uani 1 1 d . . . . .
H18A H 0.602170 0.128206 0.312132 0.052 Uiso 1 1 calc R U . . .
H18B H 0.660155 0.055386 0.362223 0.052 Uiso 1 1 calc R U . . .
H18C H 0.717287 0.127579 0.336087 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6649(4) 0.2608(3) 0.3971(2) 0.0330(11) Uani 1 1 d . . . . .
H19A H 0.604152 0.276361 0.362310 0.049 Uiso 1 1 calc R U . . .
H19B H 0.718314 0.270887 0.378033 0.049 Uiso 1 1 calc R U . . .
H19C H 0.673961 0.294554 0.439374 0.049 Uiso 1 1 calc R U . . .
C20A C 0.8827(14) 0.1877(12) 0.4917(9) 0.026(2) Uani 0.453(17) 1 d . . P A 2
C20 C 0.8807(11) 0.1524(10) 0.4873(7) 0.026(2) Uani 0.547(17) 1 d . . P A 1
C21A C 0.9596(11) 0.1485(12) 0.5538(8) 0.040(4) Uani 0.453(17) 1 d . . P A 2
H21A H 0.949787 0.167369 0.597567 0.060 Uiso 0.453(17) 1 calc R U P A 2
H21B H 1.023618 0.165757 0.552674 0.060 Uiso 0.453(17) 1 calc R U P A 2
H21C H 0.954602 0.087229 0.550806 0.060 Uiso 0.453(17) 1 calc R U P A 2
C21 C 0.9493(10) 0.0988(11) 0.5463(6) 0.051(4) Uani 0.547(17) 1 d . . P A 1
H21D H 0.948423 0.120110 0.591834 0.076 Uiso 0.547(17) 1 calc R U P A 1
H21E H 1.014866 0.102274 0.542929 0.076 Uiso 0.547(17) 1 calc R U P A 1
H21F H 0.927880 0.040299 0.541172 0.076 Uiso 0.547(17) 1 calc R U P A 1
C22A C 0.9076(15) 0.1584(12) 0.4265(10) 0.036(4) Uani 0.453(17) 1 d . . P A 2
H22A H 0.900921 0.097383 0.422212 0.054 Uiso 0.453(17) 1 calc R U P A 2
H22B H 0.973997 0.174294 0.430566 0.054 Uiso 0.453(17) 1 calc R U P A 2
H22C H 0.863765 0.184975 0.384921 0.054 Uiso 0.453(17) 1 calc R U P A 2
C22 C 0.8986(13) 0.1218(11) 0.4186(9) 0.040(3) Uani 0.547(17) 1 d . . P A 1
H22D H 0.873819 0.064636 0.408043 0.060 Uiso 0.547(17) 1 calc R U P A 1
H22E H 0.967752 0.122395 0.424411 0.060 Uiso 0.547(17) 1 calc R U P A 1
H22F H 0.865358 0.159119 0.380045 0.060 Uiso 0.547(17) 1 calc R U P A 1
C23A C 0.8837(11) 0.2830(11) 0.4959(7) 0.030(3) Uani 0.453(17) 1 d . . P A 2
H23A H 0.842153 0.306166 0.451863 0.046 Uiso 0.453(17) 1 calc R U P A 2
H23B H 0.949571 0.303413 0.504103 0.046 Uiso 0.453(17) 1 calc R U P A 2
H23C H 0.859979 0.300832 0.534404 0.046 Uiso 0.453(17) 1 calc R U P A 2
C23 C 0.9082(11) 0.2431(12) 0.4995(7) 0.042(3) Uani 0.547(17) 1 d . . P A 1
H23D H 0.868015 0.276868 0.460879 0.063 Uiso 0.547(17) 1 calc R U P A 1
H23E H 0.976021 0.250075 0.502230 0.063 Uiso 0.547(17) 1 calc R U P A 1
H23F H 0.898613 0.261607 0.543477 0.063 Uiso 0.547(17) 1 calc R U P A 1
C24 C 0.6516(3) 0.4838(3) 0.6516(2) 0.0265(10) Uani 1 1 d . . . . .
H24 H 0.620335 0.528062 0.621611 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6159(3) 0.4459(3) 0.7022(2) 0.0253(10) Uani 1 1 d . . . . .
C26 C 0.6852(3) 0.3840(2) 0.7369(2) 0.0267(10) Uani 1 1 d . . . . .
C27 C 0.7623(3) 0.3856(2) 0.7052(2) 0.0260(10) Uani 1 1 d . . . . .
C28 C 0.7400(3) 0.4474(3) 0.6513(2) 0.0272(10) Uani 1 1 d . . . . .
C29 C 0.6881(4) 0.3244(3) 0.79230(19) 0.0284(10) Uani 1 1 d . . . . .
C30 C 0.7670(4) 0.2727(3) 0.8125(2) 0.0348(12) Uani 1 1 d . . . . .
H30 H 0.771726 0.234248 0.849481 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8410(4) 0.2737(3) 0.7812(2) 0.0324(12) Uani 1 1 d . . . . .
H31 H 0.892484 0.234989 0.797004 0.039 Uiso 1 1 calc R U . . .
C32 C 0.8420(3) 0.3283(3) 0.7287(2) 0.0284(10) Uani 1 1 d . . . . .
C33 C 0.6106(4) 0.3203(3) 0.8268(2) 0.0348(11) Uani 1 1 d . . . . .
H33A H 0.627262 0.277972 0.863869 0.052 Uiso 1 1 calc R U . . .
H33B H 0.549517 0.305253 0.792122 0.052 Uiso 1 1 calc R U . . .
H33C H 0.604227 0.375133 0.847001 0.052 Uiso 1 1 calc R U . . .
C34 C 0.9239(4) 0.3263(3) 0.6980(2) 0.0353(11) Uani 1 1 d . . . . .
H34A H 0.951782 0.382471 0.700108 0.053 Uiso 1 1 calc R U . . .
H34B H 0.900080 0.307965 0.649145 0.053 Uiso 1 1 calc R U . . .
H34C H 0.973151 0.287073 0.724531 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5246(3) 0.4724(3) 0.7173(2) 0.0302(11) Uani 1 1 d . . . . .
H35 H 0.502298 0.424190 0.740223 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4433(4) 0.4947(3) 0.6507(2) 0.0392(12) Uani 1 1 d . . . . .
H36A H 0.462965 0.542680 0.627661 0.059 Uiso 1 1 calc R U . . .
H36B H 0.385210 0.509236 0.662981 0.059 Uiso 1 1 calc R U . . .
H36C H 0.430045 0.446569 0.618905 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5439(4) 0.5463(3) 0.7680(3) 0.0466(14) Uani 1 1 d . . . . .
H37A H 0.567903 0.593917 0.747328 0.070 Uiso 1 1 calc R U . . .
H37B H 0.592135 0.530131 0.811838 0.070 Uiso 1 1 calc R U . . .
H37C H 0.484130 0.562196 0.777413 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7981(3) 0.4789(3) 0.6053(2) 0.0289(10) Uani 1 1 d . . . . .
H38 H 0.843492 0.433457 0.601579 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7350(4) 0.5004(4) 0.5316(2) 0.0455(14) Uani 1 1 d . . . . .
H39A H 0.698479 0.450664 0.510031 0.068 Uiso 1 1 calc R U . . .
H39B H 0.775685 0.518938 0.503489 0.068 Uiso 1 1 calc R U . . .
H39C H 0.690279 0.545390 0.533840 0.068 Uiso 1 1 calc R U . . .
C40 C 0.8579(4) 0.5554(3) 0.6392(3) 0.0503(15) Uani 1 1 d . . . . .
H40A H 0.815106 0.599155 0.647078 0.075 Uiso 1 1 calc R U . . .
H40B H 0.893014 0.577004 0.608240 0.075 Uiso 1 1 calc R U . . .
H40C H 0.903778 0.539034 0.683996 0.075 Uiso 1 1 calc R U . . .
C41 C 1.112(4) 0.447(4) 0.6214(19) 0.074(8) Uani 0.5 1 d D . P B -1
H41A H 1.160535 0.466561 0.663997 0.111 Uiso 0.5 1 calc R U P B -1
H41B H 1.058789 0.420656 0.633765 0.111 Uiso 0.5 1 calc R U P B -1
H41C H 1.141215 0.406328 0.597434 0.111 Uiso 0.5 1 calc R U P B -1
C42 C 1.0738(10) 0.5224(8) 0.5727(7) 0.065(4) Uani 0.5 1 d D . P B -1
H42A H 1.127316 0.549781 0.560303 0.078 Uiso 0.5 1 calc R U P B -1
H42B H 1.044634 0.564153 0.596747 0.078 Uiso 0.5 1 calc R U P B -1
C43 C 0.997(4) 0.490(4) 0.506(2) 0.053(9) Uani 0.5 1 d D . P B -1
H43A H 1.026722 0.448615 0.481946 0.064 Uiso 0.5 1 calc R U P B -1
H43B H 0.944250 0.462482 0.518486 0.064 Uiso 0.5 1 calc R U P B -1
C44 C 0.9562(10) 0.5638(8) 0.4553(6) 0.060(3) Uani 0.5 1 d D . P B -1
H44A H 0.926873 0.605500 0.479169 0.072 Uiso 0.5 1 calc R U P B -1
H44B H 1.009265 0.591613 0.442628 0.072 Uiso 0.5 1 calc R U P B -1
C45 C 0.880(3) 0.533(4) 0.3885(18) 0.074(8) Uani 0.5 1 d D . P B -1
H45A H 0.855485 0.580991 0.357653 0.111 Uiso 0.5 1 calc R U P B -1
H45B H 0.909323 0.492547 0.364410 0.111 Uiso 0.5 1 calc R U P B -1
H45C H 0.827006 0.506421 0.400918 0.111 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.5949(11) . ?
U1 O1 2.129(3) . ?
U1 O2 2.134(3) . ?
U1 N1 2.469(3) . ?
U1 C24 2.781(4) . ?
U1 C25 2.772(4) . ?
U1 C26 2.736(4) . ?
U1 C27 2.727(4) . ?
U1 C28 2.758(4) . ?
P1 C6 1.888(5) . ?
P1 C7 1.883(4) . ?
P1 C11 1.895(5) . ?
P2 C15 1.897(4) . ?
P2 C16 1.874(4) . ?
P2 C20A 2.004(18) . ?
P2 C20 1.793(15) . ?
O1 C6 1.409(5) . ?
O2 C15 1.413(5) . ?
N1 C1 1.347(5) . ?
N1 C5 1.338(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.518(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(6) . ?
C5 C15 1.513(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.531(6) . ?
C7 C9 1.534(6) . ?
C7 C10 1.523(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.524(7) . ?
C11 C13 1.538(7) . ?
C11 C14 1.530(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C16 C17 1.532(7) . ?
C16 C18 1.546(6) . ?
C16 C19 1.521(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20A C21A 1.54(2) . ?
C20A C22A 1.53(2) . ?
C20A C23A 1.523(15) . ?
C20 C21 1.555(19) . ?
C20 C22 1.56(2) . ?
C20 C23 1.502(14) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.409(6) . ?
C24 C28 1.416(6) . ?
C25 C26 1.433(6) . ?
C25 C35 1.514(7) . ?
C26 C27 1.452(7) . ?
C26 C29 1.455(6) . ?
C27 C28 1.426(6) . ?
C27 C32 1.440(6) . ?
C28 C38 1.517(6) . ?
C29 C30 1.373(7) . ?
C29 C33 1.495(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(6) . ?
C32 C34 1.502(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.536(6) . ?
C35 C37 1.527(6) . ?
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 1.526(6) . ?
C38 C40 1.535(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.54(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.55(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.54(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.54(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
Cl1 U1 C24 93.63(9) . . ?
Cl1 U1 C25 108.77(9) . . ?
Cl1 U1 C26 138.76(9) . . ?
Cl1 U1 C27 137.37(9) . . ?
Cl1 U1 C28 107.27(9) . . ?
O1 U1 Cl1 96.90(8) . . ?
O1 U1 O2 130.60(11) . . ?
O1 U1 N1 65.44(11) . . ?
O1 U1 C24 110.79(12) . . ?
O1 U1 C25 83.72(12) . . ?
O1 U1 C26 84.59(12) . . ?
O1 U1 C27 113.52(12) . . ?
O1 U1 C28 132.22(12) . . ?
O2 U1 Cl1 96.88(8) . . ?
O2 U1 N1 65.57(11) . . ?
O2 U1 C24 115.35(13) . . ?
O2 U1 C25 134.50(12) . . ?
O2 U1 C26 113.30(13) . . ?
O2 U1 C27 85.69(12) . . ?
O2 U1 C28 87.27(13) . . ?
N1 U1 Cl1 113.86(8) . . ?
N1 U1 C24 152.41(11) . . ?
N1 U1 C25 129.29(11) . . ?
N1 U1 C26 104.23(11) . . ?
N1 U1 C27 105.92(11) . . ?
N1 U1 C28 132.45(12) . . ?
C25 U1 C24 29.40(13) . . ?
C26 U1 C24 48.82(12) . . ?
C26 U1 C25 30.16(12) . . ?
C26 U1 C28 50.26(13) . . ?
C27 U1 C24 48.75(12) . . ?
C27 U1 C25 50.04(13) . . ?
C27 U1 C26 30.82(14) . . ?
C27 U1 C28 30.13(12) . . ?
C28 U1 C24 29.62(13) . . ?
C28 U1 C25 49.86(14) . . ?
C6 P1 C11 101.4(2) . . ?
C7 P1 C6 104.8(2) . . ?
C7 P1 C11 110.5(2) . . ?
C15 P2 C20A 95.9(5) . . ?
C16 P2 C15 104.99(19) . . ?
C16 P2 C20A 107.6(6) . . ?
C20 P2 C15 106.8(5) . . ?
C20 P2 C16 114.5(5) . . ?
C6 O1 U1 132.7(3) . . ?
C15 O2 U1 132.4(2) . . ?
C1 N1 U1 119.6(3) . . ?
C5 N1 U1 119.1(3) . . ?
C5 N1 C1 121.3(4) . . ?
N1 C1 C2 120.6(4) . . ?
N1 C1 C6 113.2(3) . . ?
C2 C1 C6 126.2(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.1(4) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C15 114.4(4) . . ?
C4 C5 C15 124.6(4) . . ?
P1 C6 H6 105.5 . . ?
O1 C6 P1 118.8(3) . . ?
O1 C6 C1 108.6(3) . . ?
O1 C6 H6 105.5 . . ?
C1 C6 P1 112.0(3) . . ?
C1 C6 H6 105.5 . . ?
C8 C7 P1 105.7(3) . . ?
C8 C7 C9 107.1(4) . . ?
C9 C7 P1 105.3(3) . . ?
C10 C7 P1 117.9(3) . . ?
C10 C7 C8 109.9(4) . . ?
C10 C7 C9 110.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 104.3(4) . . ?
C12 C11 C13 108.5(5) . . ?
C12 C11 C14 109.1(4) . . ?
C13 C11 P1 109.0(3) . . ?
C14 C11 P1 116.6(3) . . ?
C14 C11 C13 108.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15 105.9 . . ?
O2 C15 P2 118.9(3) . . ?
O2 C15 C5 108.1(4) . . ?
O2 C15 H15 105.9 . . ?
C5 C15 P2 111.3(3) . . ?
C5 C15 H15 105.9 . . ?
C17 C16 P2 104.6(3) . . ?
C17 C16 C18 107.4(4) . . ?
C18 C16 P2 106.4(3) . . ?
C19 C16 P2 118.2(3) . . ?
C19 C16 C17 110.4(4) . . ?
C19 C16 C18 109.2(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21A C20A P2 103.6(10) . . ?
C22A C20A P2 105.4(10) . . ?
C22A C20A C21A 105.4(15) . . ?
C23A C20A P2 119.2(12) . . ?
C23A C20A C21A 111.7(12) . . ?
C23A C20A C22A 110.5(13) . . ?
C21 C20 P2 104.5(9) . . ?
C21 C20 C22 105.1(12) . . ?
C22 C20 P2 111.7(10) . . ?
C23 C20 P2 115.9(10) . . ?
C23 C20 C21 109.1(11) . . ?
C23 C20 C22 109.8(11) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C23 H23D 109.5 . . ?
C20 C23 H23E 109.5 . . ?
C20 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
U1 C24 H24 118.0 . . ?
C25 C24 U1 75.0(2) . . ?
C25 C24 H24 124.4 . . ?
C25 C24 C28 111.2(4) . . ?
C28 C24 U1 74.3(2) . . ?
C28 C24 H24 124.4 . . ?
C24 C25 U1 75.6(2) . . ?
C24 C25 C26 106.7(4) . . ?
C24 C25 C35 124.3(4) . . ?
C26 C25 U1 73.5(2) . . ?
C26 C25 C35 128.9(4) . . ?
C35 C25 U1 119.4(3) . . ?
C25 C26 U1 76.3(2) . . ?
C25 C26 C27 107.5(4) . . ?
C25 C26 C29 132.5(5) . . ?
C27 C26 U1 74.3(2) . . ?
C27 C26 C29 120.0(4) . . ?
C29 C26 U1 113.7(3) . . ?
C26 C27 U1 74.9(2) . . ?
C28 C27 U1 76.1(2) . . ?
C28 C27 C26 108.3(4) . . ?
C28 C27 C32 131.6(5) . . ?
C32 C27 U1 113.7(3) . . ?
C32 C27 C26 120.1(4) . . ?
C24 C28 U1 76.1(2) . . ?
C24 C28 C27 106.3(4) . . ?
C24 C28 C38 122.9(4) . . ?
C27 C28 U1 73.8(2) . . ?
C27 C28 C38 130.5(4) . . ?
C38 C28 U1 120.2(3) . . ?
C26 C29 C33 122.1(4) . . ?
C30 C29 C26 116.4(5) . . ?
C30 C29 C33 121.4(4) . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.4(4) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.7(4) . . ?
C32 C31 H31 118.6 . . ?
C27 C32 C34 122.8(4) . . ?
C31 C32 C27 117.4(5) . . ?
C31 C32 C34 119.8(4) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 H35 107.9 . . ?
C25 C35 C36 112.6(4) . . ?
C25 C35 C37 110.7(4) . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C37 C35 C36 109.8(4) . . ?
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 . . ?
C28 C38 H38 108.0 . . ?
C28 C38 C39 112.5(4) . . ?
C28 C38 C40 109.9(4) . . ?
C39 C38 H38 108.0 . . ?
C39 C38 C40 110.3(4) . . ?
C40 C38 H38 108.0 . . ?
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 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
C41 C42 C43 109(3) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 111(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111(3) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 O1 C6 P1 -137.9(2) . . . . ?
U1 O1 C6 C1 -8.4(4) . . . . ?
U1 O2 C15 P2 136.8(2) . . . . ?
U1 O2 C15 C5 8.7(4) . . . . ?
U1 N1 C1 C2 -178.8(3) . . . . ?
U1 N1 C1 C6 0.4(4) . . . . ?
U1 N1 C5 C4 178.6(3) . . . . ?
U1 N1 C5 C15 -0.4(4) . . . . ?
U1 C24 C25 C26 67.5(3) . . . . ?
U1 C24 C25 C35 -116.0(4) . . . . ?
U1 C24 C28 C27 -68.1(3) . . . . ?
U1 C24 C28 C38 117.1(4) . . . . ?
U1 C25 C26 C27 68.4(3) . . . . ?
U1 C25 C26 C29 -109.7(4) . . . . ?
U1 C25 C35 C36 -52.7(5) . . . . ?
U1 C25 C35 C37 -176.1(3) . . . . ?
U1 C26 C27 C28 69.4(3) . . . . ?
U1 C26 C27 C32 -109.0(3) . . . . ?
U1 C26 C29 C30 86.1(4) . . . . ?
U1 C26 C29 C33 -95.2(4) . . . . ?
U1 C27 C28 C24 69.8(3) . . . . ?
U1 C27 C28 C38 -116.1(4) . . . . ?
U1 C27 C32 C31 -85.6(4) . . . . ?
U1 C27 C32 C34 94.0(4) . . . . ?
U1 C28 C38 C39 50.8(5) . . . . ?
U1 C28 C38 C40 174.0(3) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
N1 C1 C6 P1 137.0(3) . . . . ?
N1 C1 C6 O1 3.8(4) . . . . ?
N1 C5 C15 P2 -136.2(3) . . . . ?
N1 C5 C15 O2 -4.0(4) . . . . ?
C1 N1 C5 C4 -1.5(5) . . . . ?
C1 N1 C5 C15 179.4(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C1 C6 P1 -43.8(5) . . . . ?
C2 C1 C6 O1 -177.0(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C15 179.4(3) . . . . ?
C4 C5 C15 P2 44.7(5) . . . . ?
C4 C5 C15 O2 177.0(3) . . . . ?
C5 N1 C1 C2 1.3(5) . . . . ?
C5 N1 C1 C6 -179.4(3) . . . . ?
C6 P1 C7 C8 166.2(3) . . . . ?
C6 P1 C7 C9 53.0(3) . . . . ?
C6 P1 C7 C10 -70.5(4) . . . . ?
C6 P1 C11 C12 -75.5(4) . . . . ?
C6 P1 C11 C13 168.8(4) . . . . ?
C6 P1 C11 C14 45.0(4) . . . . ?
C6 C1 C2 C3 -179.2(3) . . . . ?
C7 P1 C6 O1 39.7(3) . . . . ?
C7 P1 C6 C1 -88.2(3) . . . . ?
C7 P1 C11 C12 173.8(3) . . . . ?
C7 P1 C11 C13 58.1(4) . . . . ?
C7 P1 C11 C14 -65.7(4) . . . . ?
C11 P1 C6 O1 -75.3(3) . . . . ?
C11 P1 C6 C1 156.8(3) . . . . ?
C11 P1 C7 C8 -85.3(4) . . . . ?
C11 P1 C7 C9 161.5(3) . . . . ?
C11 P1 C7 C10 37.9(4) . . . . ?
C15 P2 C16 C17 -55.3(3) . . . . ?
C15 P2 C16 C18 -168.9(3) . . . . ?
C15 P2 C16 C19 68.0(4) . . . . ?
C15 P2 C20 C21 73.1(7) . . . . ?
C15 P2 C20 C22 -173.8(9) . . . . ?
C15 P2 C20 C23 -47.0(11) . . . . ?
C16 P2 C15 O2 -34.5(4) . . . . ?
C16 P2 C15 C5 92.0(3) . . . . ?
C16 P2 C20 C21 -171.1(6) . . . . ?
C16 P2 C20 C22 -58.0(11) . . . . ?
C16 P2 C20 C23 68.8(11) . . . . ?
C20A P2 C15 O2 75.5(6) . . . . ?
C20A P2 C15 C5 -158.0(6) . . . . ?
C20A P2 C16 C17 -156.6(6) . . . . ?
C20A P2 C16 C18 89.8(6) . . . . ?
C20A P2 C16 C19 -33.4(7) . . . . ?
C20 P2 C15 O2 87.5(6) . . . . ?
C20 P2 C15 C5 -146.0(6) . . . . ?
C20 P2 C16 C17 -172.1(6) . . . . ?
C20 P2 C16 C18 74.4(6) . . . . ?
C20 P2 C16 C19 -48.8(6) . . . . ?
C24 C25 C26 U1 -69.0(3) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C24 C25 C26 C29 -178.7(4) . . . . ?
C24 C25 C35 C36 39.6(6) . . . . ?
C24 C25 C35 C37 -83.8(5) . . . . ?
C24 C28 C38 C39 -41.8(6) . . . . ?
C24 C28 C38 C40 81.4(5) . . . . ?
C25 C24 C28 U1 66.5(3) . . . . ?
C25 C24 C28 C27 -1.6(5) . . . . ?
C25 C24 C28 C38 -176.3(4) . . . . ?
C25 C26 C27 U1 -69.8(3) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C25 C26 C27 C32 -178.7(3) . . . . ?
C25 C26 C29 C30 179.1(4) . . . . ?
C25 C26 C29 C33 -2.2(7) . . . . ?
C26 C25 C35 C36 -144.7(4) . . . . ?
C26 C25 C35 C37 91.9(5) . . . . ?
C26 C27 C28 U1 -68.6(3) . . . . ?
C26 C27 C28 C24 1.2(4) . . . . ?
C26 C27 C28 C38 175.3(4) . . . . ?
C26 C27 C32 C31 0.2(6) . . . . ?
C26 C27 C32 C34 179.7(4) . . . . ?
C26 C29 C30 C31 -1.9(6) . . . . ?
C27 C26 C29 C30 1.2(5) . . . . ?
C27 C26 C29 C33 179.9(4) . . . . ?
C27 C28 C38 C39 144.9(5) . . . . ?
C27 C28 C38 C40 -91.9(6) . . . . ?
C28 C24 C25 U1 -66.1(3) . . . . ?
C28 C24 C25 C26 1.4(5) . . . . ?
C28 C24 C25 C35 177.9(4) . . . . ?
C28 C27 C32 C31 -177.8(4) . . . . ?
C28 C27 C32 C34 1.7(7) . . . . ?
C29 C26 C27 U1 108.6(3) . . . . ?
C29 C26 C27 C28 178.0(3) . . . . ?
C29 C26 C27 C32 -0.4(6) . . . . ?
C29 C30 C31 C32 1.8(7) . . . . ?
C30 C31 C32 C27 -0.8(6) . . . . ?
C30 C31 C32 C34 179.6(4) . . . . ?
C32 C27 C28 U1 109.5(4) . . . . ?
C32 C27 C28 C24 179.3(4) . . . . ?
C32 C27 C28 C38 -6.5(7) . . . . ?
C33 C29 C30 C31 179.4(4) . . . . ?
C35 C25 C26 U1 114.8(4) . . . . ?
C35 C25 C26 C27 -176.9(4) . . . . ?
C35 C25 C26 C29 5.0(7) . . . . ?
C41 C42 C43 C44 180(4) . . . . ?
C42 C43 C44 C45 -180(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_indtempintermediate_a
_database_code_depnum_ccdc_archive 'CCDC 2297384'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H73 Cl2 N O2 P2 Si U, C5 H12'
_chemical_formula_sum            'C48 H85 Cl2 N O2 P2 Si U'
_chemical_formula_weight         1107.12
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   13.7880(7)
_cell_length_b                   18.7203(10)
_cell_length_c                   20.9908(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.403(3)
_cell_angle_gamma                90
_cell_volume                     5270.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1669 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.6325.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      100.0
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8463
_reflns_number_total             11192
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         11192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.041
_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)+2.8918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0798
_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:
 C6(H6), C34(H34), C31(H31), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C45(H45A,H45B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C3(H3), C2(H2), C4(H4), C39(H39), C38(H38)
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C22(H22A,H22B,
 H22C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C35(H35A,
 H35B,H35C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C),
  C25(H25A,H25B,H25C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C47(H47A,H47B,H47C), C43(H43A,
 H43B,H43C)
;
_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 0.31682(2) 0.28351(2) 0.42241(2) 0.01245(5) Uani 1 1 d . . . . .
Cl2 Cl 0.34586(8) 0.41899(5) 0.39955(5) 0.0192(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25825(8) 0.15024(5) 0.39458(5) 0.0198(2) Uani 1 1 d . . . . .
P1 P 0.41931(8) 0.26047(6) 0.29886(6) 0.0160(2) Uani 1 1 d . . . . .
P2 P -0.03528(8) 0.33535(6) 0.37712(6) 0.0166(2) Uani 1 1 d . . . . .
Si1 Si 0.31182(10) 0.42249(7) 0.15515(6) 0.0215(3) Uani 1 1 d . . . . .
O1 O 0.1693(2) 0.30197(14) 0.42581(14) 0.0149(6) Uani 1 1 d . . . . .
O2 O 0.3327(2) 0.33950(15) 0.18489(14) 0.0202(7) Uani 1 1 d . . . . .
N009 N 0.1970(2) 0.29266(17) 0.30892(16) 0.0136(7) Uani 1 1 d . . . . .
C29 C 0.3306(3) 0.2839(2) 0.55576(19) 0.0155(9) Uani 1 1 d . . . . .
H29 H 0.271164 0.295251 0.569096 0.019 Uiso 1 1 calc R . . . .
C26 C 0.4812(3) 0.2952(2) 0.5297(2) 0.0153(9) Uani 1 1 d . . . . .
C27 C 0.4536(3) 0.2203(2) 0.5256(2) 0.0156(9) Uani 1 1 d . . . . .
C40 C 0.5176(3) 0.1681(2) 0.5070(2) 0.0184(10) Uani 1 1 d . . . . .
C28 C 0.3582(3) 0.2144(2) 0.5416(2) 0.0153(9) Uani 1 1 d . . . . .
C30 C 0.4020(3) 0.3343(2) 0.5477(2) 0.0151(9) Uani 1 1 d . . . . .
C6 C 0.0819(3) 0.2820(2) 0.3799(2) 0.0151(9) Uani 1 1 d . . . . .
H6 H 0.066593 0.232332 0.392110 0.018 Uiso 1 1 calc R . . . .
C1 C 0.1032(3) 0.2760(2) 0.3124(2) 0.0138(9) Uani 1 1 d . . . . .
C41 C 0.6075(3) 0.3943(2) 0.5205(2) 0.0215(10) Uani 1 1 d . . . . .
H41A H 0.559102 0.422582 0.488946 0.032 Uiso 1 1 calc GR . . . .
H41B H 0.672940 0.397291 0.509858 0.032 Uiso 1 1 calc GR . . . .
H41C H 0.612290 0.413045 0.564758 0.032 Uiso 1 1 calc GR . . . .
C37 C 0.5741(3) 0.3175(2) 0.5176(2) 0.0168(9) Uani 1 1 d . . . . .
C3 C 0.0555(3) 0.2596(2) 0.1971(2) 0.0199(10) Uani 1 1 d . . . . .
H3 H 0.007944 0.245471 0.158716 0.024 Uiso 1 1 calc R . . . .
C34 C 0.4031(3) 0.4117(2) 0.5689(2) 0.0161(9) Uani 1 1 d . . . . .
H34 H 0.434328 0.440263 0.538651 0.019 Uiso 1 1 calc R . . . .
C2 C 0.0311(3) 0.2576(2) 0.2567(2) 0.0178(10) Uani 1 1 d . . . . .
H2 H -0.033953 0.243968 0.259991 0.021 Uiso 1 1 calc R . . . .
C4 C 0.1483(3) 0.2818(2) 0.1926(2) 0.0181(9) Uani 1 1 d . . . . .
H4 H 0.164106 0.286138 0.151082 0.022 Uiso 1 1 calc R . . . .
C39 C 0.6074(3) 0.1924(2) 0.4972(2) 0.0195(10) Uani 1 1 d . . . . .
H39 H 0.652218 0.158865 0.485780 0.023 Uiso 1 1 calc R . . . .
C31 C 0.3061(3) 0.1464(2) 0.5574(2) 0.0211(10) Uani 1 1 d . . . . .
H31 H 0.313901 0.108538 0.525340 0.025 Uiso 1 1 calc R . . . .
C36 C 0.2998(3) 0.4417(2) 0.5647(2) 0.0212(10) Uani 1 1 d . . . . .
H36A H 0.259545 0.436346 0.519935 0.032 Uiso 1 1 calc GR . . . .
H36B H 0.305000 0.492500 0.576463 0.032 Uiso 1 1 calc GR . . . .
H36C H 0.268183 0.415847 0.595059 0.032 Uiso 1 1 calc GR . . . .
C42 C 0.4916(3) 0.0898(2) 0.4979(2) 0.0259(11) Uani 1 1 d . . . . .
H42A H 0.480555 0.070181 0.538934 0.039 Uiso 1 1 calc GR . . . .
H42B H 0.546483 0.064103 0.485659 0.039 Uiso 1 1 calc GR . . . .
H42C H 0.430777 0.084261 0.463214 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.2186(3) 0.2977(2) 0.2493(2) 0.0158(9) Uani 1 1 d . . . . .
C00T C 0.3232(3) 0.3231(2) 0.2489(2) 0.0183(10) Uani 1 1 d . . . . .
H00T H 0.331880 0.369439 0.273187 0.022 Uiso 1 1 calc R . . . .
C19 C 0.5435(3) 0.3045(2) 0.2985(2) 0.0204(10) Uani 1 1 d . . . . .
C38 C 0.6354(3) 0.2642(2) 0.5033(2) 0.0192(10) Uani 1 1 d . . . . .
H38 H 0.699475 0.276990 0.497460 0.023 Uiso 1 1 calc R . . . .
C11 C -0.0033(3) 0.4312(2) 0.3622(2) 0.0199(10) Uani 1 1 d . . . . .
C22 C 0.5509(3) 0.3707(2) 0.3417(2) 0.0236(11) Uani 1 1 d . . . . .
H22A H 0.496149 0.403433 0.323222 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.614779 0.394688 0.343712 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.546672 0.356609 0.385928 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.3029(3) 0.1473(2) 0.2322(2) 0.0273(11) Uani 1 1 d . . . . .
H16A H 0.267121 0.155919 0.266751 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.300648 0.096229 0.221658 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.271315 0.174538 0.193028 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.3875(3) 0.4902(2) 0.2097(2) 0.0275(11) Uani 1 1 d . . . . .
H23A H 0.376515 0.485323 0.254015 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.367492 0.538175 0.192996 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.458230 0.482857 0.210946 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.4634(4) 0.1171(2) 0.3083(2) 0.0244(11) Uani 1 1 d . . . . .
H18A H 0.533654 0.130371 0.324111 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.459091 0.069088 0.289187 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.430584 0.117407 0.345044 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.4115(3) 0.1710(2) 0.2560(2) 0.0203(10) Uani 1 1 d . . . . .
C35 C 0.4675(3) 0.4208(2) 0.6379(2) 0.0237(11) Uani 1 1 d . . . . .
H35A H 0.436777 0.395418 0.669015 0.036 Uiso 1 1 calc GR . . . .
H35B H 0.473236 0.471640 0.649093 0.036 Uiso 1 1 calc GR . . . .
H35C H 0.534031 0.401038 0.639940 0.036 Uiso 1 1 calc GR . . . .
C20 C 0.6272(3) 0.2529(2) 0.3313(2) 0.0242(11) Uani 1 1 d . . . . .
H20A H 0.613167 0.234356 0.371923 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.690996 0.278392 0.341382 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.630633 0.213129 0.301578 0.036 Uiso 1 1 calc GR . . . .
C8 C -0.1368(3) 0.3727(3) 0.4723(2) 0.0268(11) Uani 1 1 d . . . . .
H8A H -0.117746 0.422888 0.470367 0.040 Uiso 1 1 calc GR . . . .
H8B H -0.152141 0.362932 0.514834 0.040 Uiso 1 1 calc GR . . . .
H8C H -0.195771 0.362764 0.437231 0.040 Uiso 1 1 calc GR . . . .
C32 C 0.3561(4) 0.1201(3) 0.6267(2) 0.0324(13) Uani 1 1 d . . . . .
H32A H 0.427970 0.114873 0.630561 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.327740 0.073817 0.634541 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.344459 0.154802 0.659040 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.1949(3) 0.1579(3) 0.5522(2) 0.0303(12) Uani 1 1 d . . . . .
H33A H 0.185853 0.193314 0.584678 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.164200 0.112618 0.560363 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.163306 0.175070 0.508169 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.0390(3) 0.3381(3) 0.5206(2) 0.0294(12) Uani 1 1 d . . . . .
H9A H 0.094191 0.306832 0.516370 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.020572 0.328121 0.562076 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.059854 0.388112 0.519890 0.044 Uiso 1 1 calc GR . . . .
C7 C -0.0502(3) 0.3246(2) 0.4639(2) 0.0206(10) Uani 1 1 d . . . . .
C21 C 0.5621(3) 0.3268(2) 0.2311(2) 0.0236(11) Uani 1 1 d . . . . .
H21A H 0.561512 0.284214 0.203810 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.627014 0.350493 0.237590 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.509499 0.359660 0.209332 0.035 Uiso 1 1 calc GR . . . .
C24 C 0.1800(3) 0.4480(3) 0.1464(3) 0.0315(12) Uani 1 1 d . . . . .
H24A H 0.136939 0.413152 0.118431 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.168620 0.495489 0.126517 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.164466 0.448754 0.189667 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.3470(4) 0.4165(3) 0.0761(2) 0.0362(13) Uani 1 1 d . . . . .
H25A H 0.419371 0.410293 0.083703 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.327136 0.460372 0.051103 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.313328 0.375505 0.051469 0.054 Uiso 1 1 calc GR . . . .
C10 C -0.0843(4) 0.2468(2) 0.4681(2) 0.0283(12) Uani 1 1 d . . . . .
H10A H -0.144998 0.238225 0.434040 0.042 Uiso 1 1 calc GR . . . .
H10B H -0.097884 0.238279 0.511258 0.042 Uiso 1 1 calc GR . . . .
H10C H -0.031588 0.214335 0.461669 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.4582(4) 0.1689(2) 0.1962(2) 0.0266(11) Uani 1 1 d . . . . .
H17A H 0.428373 0.206397 0.165182 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.445606 0.122170 0.174788 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.530206 0.176805 0.210388 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.0646(4) 0.4699(2) 0.4180(2) 0.0308(12) Uani 1 1 d . . . . .
H12A H 0.032503 0.473245 0.454947 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.078049 0.518049 0.403839 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.127474 0.443613 0.431570 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.0447(4) 0.4338(3) 0.3041(2) 0.0352(13) Uani 1 1 d . . . . .
H14A H 0.112038 0.413700 0.316709 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.048444 0.483520 0.290171 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.004605 0.405957 0.267909 0.053 Uiso 1 1 calc GR . . . .
C46 C 0.2707(4) 0.3912(3) 0.7525(3) 0.0436(15) Uani 1 1 d . . . . .
H46A H 0.279426 0.432408 0.724742 0.052 Uiso 1 1 calc R . . . .
H46B H 0.207882 0.398577 0.766778 0.052 Uiso 1 1 calc R . . . .
C45 C 0.3562(4) 0.3897(3) 0.8119(3) 0.0379(14) Uani 1 1 d . . . . .
H45A H 0.350466 0.346448 0.837871 0.045 Uiso 1 1 calc R . . . .
H45B H 0.419504 0.386425 0.797494 0.045 Uiso 1 1 calc R . . . .
C13 C -0.1032(4) 0.4713(3) 0.3417(3) 0.0404(15) Uani 1 1 d . . . . .
H13A H -0.148345 0.444704 0.306790 0.061 Uiso 1 1 calc GR . . . .
H13B H -0.091697 0.519026 0.325848 0.061 Uiso 1 1 calc GR . . . .
H13C H -0.133299 0.475547 0.379533 0.061 Uiso 1 1 calc GR . . . .
C47 C 0.2613(4) 0.3224(3) 0.7109(3) 0.0475(16) Uani 1 1 d . . . . .
H47A H 0.202871 0.325961 0.674153 0.071 Uiso 1 1 calc GR . . . .
H47B H 0.253785 0.281175 0.738109 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.321402 0.316368 0.693991 0.071 Uiso 1 1 calc GR . . . .
C44 C 0.3596(5) 0.4543(3) 0.8546(3) 0.0532(17) Uani 1 1 d . . . . .
H44A H 0.365447 0.497454 0.828565 0.064 Uiso 1 1 calc R . . . .
H44B H 0.295997 0.457643 0.868691 0.064 Uiso 1 1 calc R . . . .
C43 C 0.4431(5) 0.4534(3) 0.9135(3) 0.067(2) Uani 1 1 d . . . . .
H43A H 0.505970 0.445838 0.900325 0.100 Uiso 1 1 calc GR . . . .
H43B H 0.432895 0.414722 0.942699 0.100 Uiso 1 1 calc GR . . . .
H43C H 0.445568 0.499231 0.936466 0.100 Uiso 1 1 calc GR . . . .


_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 Cl2 2.6291(10) . ?
U1 Cl1 2.6456(10) . ?
U1 P1 3.2569(12) . ?
U1 O1 2.081(3) . ?
U1 N009 2.571(3) . ?
U1 C29 2.761(4) . ?
U1 C26 2.809(4) . ?
U1 C27 2.785(4) . ?
U1 C28 2.757(4) . ?
U1 C30 2.787(4) . ?
P1 C00T 1.893(4) . ?
P1 C19 1.902(4) . ?
P1 C15 1.893(4) . ?
P2 C6 1.889(4) . ?
P2 C11 1.892(4) . ?
P2 C7 1.890(5) . ?
Si1 O2 1.674(3) . ?
Si1 C23 1.858(5) . ?
Si1 C24 1.847(5) . ?
Si1 C25 1.836(5) . ?
O1 C6 1.408(5) . ?
O2 C00T 1.413(5) . ?
N009 C1 1.348(5) . ?
N009 C5 1.356(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.406(6) . ?
C29 C30 1.402(6) . ?
C26 C27 1.451(5) . ?
C26 C30 1.437(6) . ?
C26 C37 1.426(6) . ?
C27 C40 1.430(6) . ?
C27 C28 1.436(6) . ?
C40 C39 1.378(6) . ?
C40 C42 1.512(6) . ?
C28 C31 1.534(6) . ?
C30 C34 1.514(5) . ?
C6 H6 1.0000 . ?
C6 C1 1.515(6) . ?
C1 C2 1.392(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C37 1.506(6) . ?
C37 C38 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.371(6) . ?
C3 C4 1.368(6) . ?
C34 H34 1.0000 . ?
C34 C36 1.515(6) . ?
C34 C35 1.523(6) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.395(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.539(6) . ?
C31 C33 1.527(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C5 C00T 1.520(6) . ?
C00T H00T 1.0000 . ?
C19 C22 1.526(6) . ?
C19 C20 1.539(6) . ?
C19 C21 1.552(6) . ?
C38 H38 0.9500 . ?
C11 C12 1.505(6) . ?
C11 C14 1.516(6) . ?
C11 C13 1.540(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.531(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C15 1.541(6) . ?
C15 C17 1.538(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.538(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.522(6) . ?
C7 C10 1.539(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.504(7) . ?
C46 C47 1.545(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.499(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.481(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Cl2 U1 Cl1 157.08(3) . . ?
Cl2 U1 P1 82.52(3) . . ?
Cl2 U1 C29 101.82(9) . . ?
Cl2 U1 C26 86.70(8) . . ?
Cl2 U1 C27 116.60(9) . . ?
Cl2 U1 C28 127.61(9) . . ?
Cl2 U1 C30 78.12(9) . . ?
Cl1 U1 P1 82.29(3) . . ?
Cl1 U1 C29 99.91(9) . . ?
Cl1 U1 C26 113.49(8) . . ?
Cl1 U1 C27 83.55(9) . . ?
Cl1 U1 C28 75.29(9) . . ?
Cl1 U1 C30 124.79(9) . . ?
O1 U1 Cl2 92.15(8) . . ?
O1 U1 Cl1 85.03(8) . . ?
O1 U1 P1 131.10(8) . . ?
O1 U1 N009 66.25(11) . . ?
O1 U1 C29 78.64(11) . . ?
O1 U1 C26 124.97(12) . . ?
O1 U1 C27 122.34(12) . . ?
O1 U1 C28 92.57(12) . . ?
O1 U1 C30 96.46(12) . . ?
N009 U1 Cl2 81.90(7) . . ?
N009 U1 Cl1 76.14(7) . . ?
N009 U1 P1 64.87(8) . . ?
N009 U1 C29 144.84(11) . . ?
N009 U1 C26 164.48(11) . . ?
N009 U1 C27 157.35(11) . . ?
N009 U1 C28 145.65(11) . . ?
N009 U1 C30 153.03(11) . . ?
C29 U1 P1 150.09(9) . . ?
C29 U1 C26 48.23(12) . . ?
C29 U1 C27 48.51(12) . . ?
C29 U1 C30 29.27(12) . . ?
C26 U1 P1 103.31(9) . . ?
C27 U1 P1 102.85(9) . . ?
C27 U1 C26 30.06(11) . . ?
C27 U1 C30 49.46(12) . . ?
C28 U1 P1 128.61(9) . . ?
C28 U1 C29 29.53(12) . . ?
C28 U1 C26 49.47(12) . . ?
C28 U1 C27 30.02(12) . . ?
C28 U1 C30 49.50(12) . . ?
C30 U1 P1 129.10(9) . . ?
C30 U1 C26 29.75(12) . . ?
C00T P1 U1 88.98(14) . . ?
C00T P1 C19 104.18(19) . . ?
C19 P1 U1 120.21(15) . . ?
C15 P1 U1 120.57(15) . . ?
C15 P1 C00T 109.2(2) . . ?
C15 P1 C19 109.5(2) . . ?
C6 P2 C11 106.03(19) . . ?
C6 P2 C7 101.41(19) . . ?
C7 P2 C11 110.0(2) . . ?
O2 Si1 C23 112.33(19) . . ?
O2 Si1 C24 110.89(19) . . ?
O2 Si1 C25 102.8(2) . . ?
C24 Si1 C23 106.5(2) . . ?
C25 Si1 C23 111.8(2) . . ?
C25 Si1 C24 112.7(2) . . ?
C6 O1 U1 128.4(2) . . ?
C00T O2 Si1 120.7(3) . . ?
C1 N009 U1 110.6(3) . . ?
C1 N009 C5 119.1(4) . . ?
C5 N009 U1 128.9(3) . . ?
U1 C29 H29 116.0 . . ?
C28 C29 U1 75.1(2) . . ?
C28 C29 H29 124.3 . . ?
C30 C29 U1 76.4(2) . . ?
C30 C29 H29 124.3 . . ?
C30 C29 C28 111.5(4) . . ?
C27 C26 U1 74.1(2) . . ?
C30 C26 U1 74.3(2) . . ?
C30 C26 C27 107.7(4) . . ?
C37 C26 U1 118.1(3) . . ?
C37 C26 C27 120.5(4) . . ?
C37 C26 C30 131.8(4) . . ?
C26 C27 U1 75.9(2) . . ?
C40 C27 U1 115.3(3) . . ?
C40 C27 C26 120.4(4) . . ?
C40 C27 C28 132.0(4) . . ?
C28 C27 U1 73.9(2) . . ?
C28 C27 C26 107.6(4) . . ?
C27 C40 C42 123.5(4) . . ?
C39 C40 C27 116.6(4) . . ?
C39 C40 C42 119.8(4) . . ?
C29 C28 U1 75.4(2) . . ?
C29 C28 C27 106.6(4) . . ?
C29 C28 C31 124.0(4) . . ?
C27 C28 U1 76.1(2) . . ?
C27 C28 C31 127.9(4) . . ?
C31 C28 U1 125.2(3) . . ?
C29 C30 U1 74.3(2) . . ?
C29 C30 C26 106.6(4) . . ?
C29 C30 C34 124.6(4) . . ?
C26 C30 U1 76.0(2) . . ?
C26 C30 C34 127.5(4) . . ?
C34 C30 U1 125.2(3) . . ?
P2 C6 H6 105.6 . . ?
O1 C6 P2 118.1(3) . . ?
O1 C6 H6 105.6 . . ?
O1 C6 C1 109.8(3) . . ?
C1 C6 P2 111.1(3) . . ?
C1 C6 H6 105.6 . . ?
N009 C1 C6 115.5(3) . . ?
N009 C1 C2 121.3(4) . . ?
C2 C1 C6 123.2(4) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
C26 C37 C41 123.5(4) . . ?
C38 C37 C26 116.4(4) . . ?
C38 C37 C41 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(4) . . ?
C30 C34 H34 107.6 . . ?
C30 C34 C36 113.2(3) . . ?
C30 C34 C35 110.5(3) . . ?
C36 C34 H34 107.6 . . ?
C36 C34 C35 110.3(4) . . ?
C35 C34 H34 107.6 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C40 C39 H39 118.5 . . ?
C40 C39 C38 122.9(4) . . ?
C38 C39 H39 118.5 . . ?
C28 C31 H31 108.3 . . ?
C28 C31 C32 109.9(4) . . ?
C32 C31 H31 108.3 . . ?
C33 C31 C28 112.3(4) . . ?
C33 C31 H31 108.3 . . ?
C33 C31 C32 109.6(4) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N009 C5 C4 121.3(4) . . ?
N009 C5 C00T 116.0(4) . . ?
C4 C5 C00T 122.7(4) . . ?
P1 C00T H00T 105.6 . . ?
O2 C00T P1 117.0(3) . . ?
O2 C00T C5 111.7(3) . . ?
O2 C00T H00T 105.6 . . ?
C5 C00T P1 110.3(3) . . ?
C5 C00T H00T 105.6 . . ?
C22 C19 P1 106.6(3) . . ?
C22 C19 C20 107.7(4) . . ?
C22 C19 C21 108.7(4) . . ?
C20 C19 P1 108.0(3) . . ?
C20 C19 C21 108.2(4) . . ?
C21 C19 P1 117.3(3) . . ?
C37 C38 C39 123.0(4) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C12 C11 P2 117.0(3) . . ?
C12 C11 C14 107.6(4) . . ?
C12 C11 C13 109.8(4) . . ?
C14 C11 P2 109.0(3) . . ?
C14 C11 C13 106.8(4) . . ?
C13 C11 P2 106.3(3) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C16 C15 P1 110.8(3) . . ?
C16 C15 C18 107.5(4) . . ?
C16 C15 C17 106.8(4) . . ?
C18 C15 P1 105.9(3) . . ?
C17 C15 P1 115.0(3) . . ?
C17 C15 C18 110.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C8 C7 P2 108.1(3) . . ?
C8 C7 C10 107.0(4) . . ?
C9 C7 P2 119.1(3) . . ?
C9 C7 C8 108.7(4) . . ?
C9 C7 C10 108.3(4) . . ?
C10 C7 P2 105.0(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H46A C46 H46B 107.7 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C47 113.6(4) . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C44 C45 C46 113.0(5) . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C43 C44 C45 113.7(5) . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
