# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nha23
_database_code_depnum_ccdc_archive 'CCDC 1996212'
loop_
_audit_author_name
_audit_author_address
'Matt Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[MesPDIMe]U(N-dipp)2(N-Mes)'
_chemical_name_common            2-(dipp)2(Mes)
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H76 N6 U1, C5 H12'
_chemical_formula_sum            'C65 H88 N6 U'
_chemical_formula_weight         1191.44

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   23.3078(12)
_cell_length_b                   14.5446(4)
_cell_length_c                   17.1713(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5821.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24627
_cell_measurement_theta_min      2.032
_cell_measurement_theta_max      28.658


_exptl_crystal_description       chunk
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    2.832
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_T_max  0.243
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14104
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         28.658
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             14104
_reflns_number_gt                8340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     0.892
_reflns_Friedel_fraction_full    0.926

_reflns_special_details          
;
 Reflections were merged in SCALEPACK in HKL2000
 
 _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.
;

_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et. al., 2005)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  'local programs'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.429(8)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         14104
_refine_ls_number_parameters     671
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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 0.80351(2) 0.69661(2) 0.43985(4) 0.02742(8) Uani 1 1 d . . . . .
N1 N 0.8897(3) 0.7171(5) 0.5330(4) 0.0289(19) Uani 1 1 d . . . . .
N2 N 0.8974(4) 0.7579(5) 0.3811(4) 0.0305(19) Uani 1 1 d . . . . .
N3 N 0.8027(3) 0.7345(4) 0.2965(4) 0.0295(16) Uani 1 1 d . . . . .
N4 N 0.7859(3) 0.8291(4) 0.4587(3) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.8365(3) 0.5761(4) 0.4133(4) 0.0342(18) Uani 1 1 d . . . . .
N6 N 0.7297(4) 0.6468(5) 0.4861(5) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.9902(5) 0.7546(8) 0.5612(6) 0.045(3) Uani 1 1 d . . . . .
H1A H 1.018716 0.708215 0.546610 0.068 Uiso 1 1 calc R U . . .
H1B H 0.978925 0.745648 0.615627 0.068 Uiso 1 1 calc R U . . .
H1C H 1.006707 0.816117 0.554791 0.068 Uiso 1 1 calc R U . . .
C2 C 0.9386(5) 0.7453(6) 0.5100(5) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.9446(4) 0.7678(5) 0.4257(5) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.9969(4) 0.7965(6) 0.3944(5) 0.046(2) Uani 1 1 d . . . . .
H4 H 1.029774 0.803000 0.426729 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0002(5) 0.8153(7) 0.3151(6) 0.048(3) Uani 1 1 d . . . . .
H5 H 1.035096 0.835809 0.292486 0.058 Uiso 1 1 calc R U . . .
C6 C 0.9527(4) 0.8040(6) 0.2705(6) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.954523 0.814825 0.215986 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9006(4) 0.7764(5) 0.3048(5) 0.030(2) Uani 1 1 d . . . . .
C8 C 0.8471(5) 0.7653(6) 0.2592(6) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.8490(5) 0.7869(7) 0.1744(6) 0.044(3) Uani 1 1 d . . . . .
H9A H 0.875894 0.745202 0.148388 0.067 Uiso 1 1 calc R U . . .
H9B H 0.861719 0.850565 0.167120 0.067 Uiso 1 1 calc R U . . .
H9C H 0.810652 0.779228 0.151961 0.067 Uiso 1 1 calc R U . . .
C10 C 0.8811(4) 0.6879(6) 0.6138(5) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.8556(4) 0.7478(7) 0.6654(6) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.8462(5) 0.7191(7) 0.7408(5) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.829196 0.760432 0.776972 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8607(4) 0.6321(7) 0.7649(5) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.8865(4) 0.5737(6) 0.7110(5) 0.040(2) Uani 1 1 d . . . . .
H14 H 0.896709 0.513351 0.726881 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8977(4) 0.6003(6) 0.6347(5) 0.035(2) Uani 1 1 d . . . . .
C16 C 0.8409(5) 0.8465(7) 0.6440(6) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.875945 0.879197 0.628946 0.080 Uiso 1 1 calc R U . . .
H16B H 0.823443 0.877254 0.688983 0.080 Uiso 1 1 calc R U . . .
H16C H 0.813794 0.846789 0.600391 0.080 Uiso 1 1 calc R U . . .
C17 C 0.8473(5) 0.5999(7) 0.8469(5) 0.062(3) Uani 1 1 d . . . . .
H17A H 0.808238 0.574890 0.848517 0.094 Uiso 1 1 calc R U . . .
H17B H 0.850199 0.651904 0.882963 0.094 Uiso 1 1 calc R U . . .
H17C H 0.874645 0.552053 0.862186 0.094 Uiso 1 1 calc R U . . .
C18 C 0.9271(7) 0.5334(8) 0.5777(8) 0.044(4) Uani 1 1 d . . . . .
H18A H 0.910573 0.541009 0.525611 0.067 Uiso 1 1 calc R U . . .
H18B H 0.921205 0.470079 0.595383 0.067 Uiso 1 1 calc R U . . .
H18C H 0.968334 0.546671 0.575770 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7484(4) 0.7273(6) 0.2562(5) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.7291(7) 0.6439(9) 0.2263(7) 0.035(4) Uani 1 1 d . . . . .
C21 C 0.6775(5) 0.6400(7) 0.1898(5) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.664647 0.582530 0.170073 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6430(4) 0.7159(7) 0.1803(5) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.6625(4) 0.7983(7) 0.2106(5) 0.048(3) Uani 1 1 d . . . . .
H23 H 0.638987 0.851405 0.206188 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7151(4) 0.8059(7) 0.2471(5) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.7670(4) 0.5589(6) 0.2354(6) 0.046(3) Uani 1 1 d . . . . .
H25A H 0.807250 0.576056 0.227768 0.068 Uiso 1 1 calc R U . . .
H25B H 0.756018 0.512776 0.196511 0.068 Uiso 1 1 calc R U . . .
H25C H 0.762007 0.533181 0.287731 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5882(5) 0.7120(7) 0.1362(6) 0.058(3) Uani 1 1 d . . . . .
H26A H 0.595480 0.726880 0.081402 0.086 Uiso 1 1 calc R U . . .
H26B H 0.561121 0.756485 0.158096 0.086 Uiso 1 1 calc R U . . .
H26C H 0.572010 0.649981 0.139954 0.086 Uiso 1 1 calc R U . . .
C27 C 0.7366(5) 0.9002(6) 0.2736(6) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.765120 0.923131 0.236323 0.076 Uiso 1 1 calc R U . . .
H27B H 0.754272 0.894754 0.325156 0.076 Uiso 1 1 calc R U . . .
H27C H 0.704312 0.943195 0.276129 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7678(5) 0.9180(6) 0.4795(4) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.8047(4) 0.9930(5) 0.4658(4) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.7862(5) 1.0811(7) 0.4884(5) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.811076 1.132036 0.480835 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7333(5) 1.0955(7) 0.5211(5) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.721817 1.155972 0.535065 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6968(5) 1.0223(6) 0.5338(5) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.660215 1.032961 0.556366 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7129(4) 0.9324(6) 0.5138(5) 0.036(2) Uani 1 1 d . . . . .
C34 C 0.8633(4) 0.9802(5) 0.4324(12) 0.059(3) Uani 1 1 d . . . . .
H34 H 0.868287 0.912884 0.422917 0.070 Uiso 1 1 calc R U . . .
C35 C 0.9109(6) 1.0093(10) 0.4827(8) 0.102(5) Uani 1 1 d . . . . .
H35A H 0.947441 0.994533 0.457394 0.153 Uiso 1 1 calc R U . . .
H35B H 0.908459 0.977061 0.532674 0.153 Uiso 1 1 calc R U . . .
H35C H 0.908556 1.075778 0.491514 0.153 Uiso 1 1 calc R U . . .
C36 C 0.8691(6) 1.0287(11) 0.3525(7) 0.105(5) Uani 1 1 d . . . . .
H36A H 0.905771 1.011842 0.328599 0.157 Uiso 1 1 calc R U . . .
H36B H 0.867564 1.095463 0.359895 0.157 Uiso 1 1 calc R U . . .
H36C H 0.837532 1.009435 0.318489 0.157 Uiso 1 1 calc R U . . .
C37 C 0.6733(4) 0.8529(6) 0.5289(6) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.697686 0.796717 0.534205 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6353(5) 0.8389(7) 0.4585(7) 0.065(4) Uani 1 1 d . . . . .
H38A H 0.606587 0.888043 0.456199 0.097 Uiso 1 1 calc R U . . .
H38B H 0.615913 0.779284 0.462468 0.097 Uiso 1 1 calc R U . . .
H38C H 0.658791 0.840263 0.411177 0.097 Uiso 1 1 calc R U . . .
C39 C 0.6374(5) 0.8602(8) 0.6026(6) 0.067(3) Uani 1 1 d . . . . .
H39A H 0.613406 0.805253 0.607793 0.101 Uiso 1 1 calc R U . . .
H39B H 0.612925 0.914851 0.599571 0.101 Uiso 1 1 calc R U . . .
H39C H 0.662825 0.865231 0.647859 0.101 Uiso 1 1 calc R U . . .
C40 C 0.8492(4) 0.4852(6) 0.3883(5) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.8973(4) 0.4694(6) 0.3396(6) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.9065(5) 0.3803(6) 0.3107(6) 0.057(3) Uani 1 1 d . . . . .
H42 H 0.938567 0.368980 0.277991 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8705(5) 0.3099(7) 0.3286(7) 0.067(3) Uani 1 1 d . . . . .
H43 H 0.876965 0.250493 0.307283 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8251(5) 0.3243(6) 0.3770(7) 0.058(3) Uani 1 1 d . . . . .
H44 H 0.801410 0.273667 0.390698 0.070 Uiso 1 1 calc R U . . .
C45 C 0.8125(5) 0.4096(6) 0.4068(5) 0.045(3) Uani 1 1 d . . . . .
C46 C 0.9371(7) 0.5473(9) 0.3144(9) 0.047(4) Uani 1 1 d . . . . .
H46 H 0.919425 0.606910 0.330695 0.056 Uiso 1 1 calc R U . . .
C47 C 0.9951(5) 0.5357(9) 0.3588(6) 0.081(4) Uani 1 1 d . . . . .
H47A H 1.009185 0.472714 0.352011 0.121 Uiso 1 1 calc R U . . .
H47B H 0.989114 0.547913 0.414353 0.121 Uiso 1 1 calc R U . . .
H47C H 1.023330 0.579103 0.337992 0.121 Uiso 1 1 calc R U . . .
C48 C 0.9485(5) 0.5516(7) 0.2303(6) 0.064(3) Uani 1 1 d . . . . .
H48A H 0.967707 0.494920 0.213714 0.096 Uiso 1 1 calc R U . . .
H48B H 0.973219 0.604413 0.219063 0.096 Uiso 1 1 calc R U . . .
H48C H 0.912176 0.558172 0.202139 0.096 Uiso 1 1 calc R U . . .
C49 C 0.7622(5) 0.4244(6) 0.4588(6) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.750413 0.490089 0.452367 0.058 Uiso 1 1 calc R U . . .
C50 C 0.7785(5) 0.4121(8) 0.5441(6) 0.075(4) Uani 1 1 d . . . . .
H50A H 0.790289 0.348320 0.553148 0.112 Uiso 1 1 calc R U . . .
H50B H 0.745438 0.426687 0.577095 0.112 Uiso 1 1 calc R U . . .
H50C H 0.810359 0.453450 0.556926 0.112 Uiso 1 1 calc R U . . .
C51 C 0.7092(4) 0.3661(5) 0.4416(14) 0.067(3) Uani 1 1 d . . . . .
H51A H 0.698687 0.372855 0.386629 0.101 Uiso 1 1 calc R U . . .
H51B H 0.677263 0.386718 0.474393 0.101 Uiso 1 1 calc R U . . .
H51C H 0.717608 0.301444 0.452717 0.101 Uiso 1 1 calc R U . . .
C52 C 0.6814(5) 0.6127(6) 0.5187(6) 0.041(3) Uani 1 1 d . . . . .
C53 C 0.6363(6) 0.5795(8) 0.4724(8) 0.035(3) Uani 1 1 d . . . . .
C54 C 0.5877(5) 0.5427(6) 0.5062(5) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.557119 0.523481 0.473438 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5820(4) 0.5327(6) 0.5864(6) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.6268(5) 0.5665(7) 0.6323(6) 0.048(3) Uani 1 1 d . . . . .
H56 H 0.623540 0.562327 0.687288 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6756(4) 0.6059(7) 0.6010(6) 0.044(3) Uani 1 1 d . . . . .
C58 C 0.6399(7) 0.5838(10) 0.3855(7) 0.056(4) Uani 1 1 d . . . . .
H58A H 0.608138 0.548584 0.362784 0.084 Uiso 1 1 calc R U . . .
H58B H 0.676454 0.557571 0.368197 0.084 Uiso 1 1 calc R U . . .
H58C H 0.637306 0.647963 0.368491 0.084 Uiso 1 1 calc R U . . .
C59 C 0.5293(4) 0.4909(7) 0.6239(6) 0.060(3) Uani 1 1 d . . . . .
H59A H 0.496653 0.532676 0.617382 0.091 Uiso 1 1 calc R U . . .
H59B H 0.536520 0.481229 0.679499 0.091 Uiso 1 1 calc R U . . .
H59C H 0.520649 0.431886 0.599032 0.091 Uiso 1 1 calc R U . . .
C60 C 0.7244(8) 0.6371(12) 0.6513(9) 0.056(5) Uani 1 1 d . . . . .
H60A H 0.757474 0.596516 0.643240 0.085 Uiso 1 1 calc R U . . .
H60B H 0.712798 0.634903 0.706098 0.085 Uiso 1 1 calc R U . . .
H60C H 0.734929 0.700213 0.637373 0.085 Uiso 1 1 calc R U . . .
C61 C 0.5344(8) 0.1609(13) 0.5218(9) 0.134(7) Uani 1 1 d . . . . .
H61A H 0.558546 0.114857 0.496054 0.202 Uiso 1 1 calc R U . . .
H61B H 0.493925 0.144739 0.514796 0.202 Uiso 1 1 calc R U . . .
H61C H 0.543496 0.162680 0.577465 0.202 Uiso 1 1 calc R U . . .
C62 C 0.5450(10) 0.2488(14) 0.4883(18) 0.149(11) Uani 1 1 d . . . . .
H62A H 0.527760 0.296827 0.521839 0.178 Uiso 1 1 calc R U . . .
H62B H 0.586869 0.259710 0.486248 0.178 Uiso 1 1 calc R U . . .
C63 C 0.5222(12) 0.256(2) 0.4134(12) 0.172(15) Uani 1 1 d . . . . .
H63A H 0.479950 0.254211 0.418428 0.206 Uiso 1 1 calc R U . . .
H63B H 0.533682 0.199908 0.384660 0.206 Uiso 1 1 calc R U . . .
C64 C 0.5361(10) 0.3327(19) 0.3654(15) 0.174(10) Uani 1 1 d . . . . .
H64A H 0.578392 0.337642 0.368327 0.209 Uiso 1 1 calc R U . . .
H64B H 0.521034 0.386643 0.394088 0.209 Uiso 1 1 calc R U . . .
C65 C 0.5226(9) 0.3509(17) 0.2855(13) 0.196(11) Uani 1 1 d . . . . .
H65A H 0.533797 0.297992 0.253565 0.293 Uiso 1 1 calc R U . . .
H65B H 0.543617 0.405538 0.268057 0.293 Uiso 1 1 calc R U . . .
H65C H 0.481311 0.361582 0.280195 0.293 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N5 1.967(7) . ?
U1 N4 1.996(6) . ?
U1 N6 2.028(8) . ?
U1 N3 2.522(7) . ?
U1 N2 2.569(9) . ?
U1 N1 2.585(8) . ?
N1 C2 1.274(12) . ?
N1 C10 1.466(11) . ?
N2 C7 1.340(11) . ?
N2 C3 1.348(12) . ?
N3 C8 1.298(12) . ?
N3 C19 1.447(12) . ?
N4 C28 1.407(10) . ?
N5 C40 1.422(10) . ?
N6 C52 1.351(12) . ?
C1 C2 1.495(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.491(12) . ?
C3 C4 1.396(12) . ?
C4 C5 1.392(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.356(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.480(13) . ?
C8 C9 1.490(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.377(13) . ?
C10 C15 1.379(11) . ?
C11 C12 1.378(13) . ?
C11 C16 1.522(13) . ?
C12 C13 1.374(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(13) . ?
C13 C17 1.516(13) . ?
C14 C15 1.390(12) . ?
C14 H14 0.9500 . ?
C15 C18 1.541(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.390(12) . ?
C19 C20 1.391(16) . ?
C20 C21 1.358(18) . ?
C20 C25 1.529(17) . ?
C21 C22 1.374(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(13) . ?
C22 C26 1.486(13) . ?
C23 C24 1.381(13) . ?
C23 H23 0.9500 . ?
C24 C27 1.529(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.409(12) . ?
C28 C33 1.424(13) . ?
C29 C30 1.406(12) . ?
C29 C34 1.493(15) . ?
C30 C31 1.370(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(12) . ?
C32 H32 0.9500 . ?
C33 C37 1.502(13) . ?
C34 C35 1.467(18) . ?
C34 C36 1.55(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.513(14) . ?
C37 C39 1.519(13) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.417(12) . ?
C40 C45 1.429(13) . ?
C41 C42 1.403(12) . ?
C41 C46 1.528(16) . ?
C42 C43 1.360(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.361(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(13) . ?
C44 H44 0.9500 . ?
C45 C49 1.489(13) . ?
C46 C48 1.468(16) . ?
C46 C47 1.561(18) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.524(14) . ?
C49 C51 1.527(12) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.403(17) . ?
C52 C57 1.424(13) . ?
C53 C54 1.380(16) . ?
C53 C58 1.497(13) . ?
C54 C55 1.392(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(13) . ?
C55 C59 1.513(13) . ?
C56 C57 1.382(13) . ?
C56 H56 0.9500 . ?
C57 C60 1.499(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.42(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.39(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.42(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.43(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 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
N5 U1 N4 167.9(3) . . ?
N5 U1 N6 95.9(3) . . ?
N4 U1 N6 96.2(3) . . ?
N5 U1 N3 88.3(2) . . ?
N4 U1 N3 86.9(2) . . ?
N6 U1 N3 117.0(3) . . ?
N5 U1 N2 83.4(3) . . ?
N4 U1 N2 84.4(3) . . ?
N6 U1 N2 179.4(3) . . ?
N3 U1 N2 63.1(3) . . ?
N5 U1 N1 86.7(2) . . ?
N4 U1 N1 87.0(2) . . ?
N6 U1 N1 117.3(3) . . ?
N3 U1 N1 125.8(3) . . ?
N2 U1 N1 62.7(3) . . ?
C2 N1 C10 120.6(8) . . ?
C2 N1 U1 122.8(7) . . ?
C10 N1 U1 116.5(5) . . ?
C7 N2 C3 119.3(9) . . ?
C7 N2 U1 120.0(7) . . ?
C3 N2 U1 120.6(6) . . ?
C8 N3 C19 119.1(8) . . ?
C8 N3 U1 123.4(7) . . ?
C19 N3 U1 117.3(5) . . ?
C28 N4 U1 172.0(6) . . ?
C40 N5 U1 168.7(6) . . ?
C52 N6 U1 178.4(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 117.1(9) . . ?
N1 C2 C1 124.6(10) . . ?
C3 C2 C1 118.4(10) . . ?
N2 C3 C4 121.8(9) . . ?
N2 C3 C2 116.8(9) . . ?
C4 C3 C2 121.4(9) . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 119.0(10) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.2(9) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N2 C7 C6 120.9(9) . . ?
N2 C7 C8 116.7(9) . . ?
C6 C7 C8 122.4(9) . . ?
N3 C8 C7 116.6(9) . . ?
N3 C8 C9 125.4(9) . . ?
C7 C8 C9 118.0(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 122.5(8) . . ?
C11 C10 N1 119.1(8) . . ?
C15 C10 N1 118.4(8) . . ?
C10 C11 C12 118.8(9) . . ?
C10 C11 C16 122.6(9) . . ?
C12 C11 C16 118.5(9) . . ?
C13 C12 C11 121.5(9) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 117.9(8) . . ?
C12 C13 C17 120.9(9) . . ?
C14 C13 C17 121.2(9) . . ?
C15 C14 C13 122.5(9) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C10 C15 C14 116.7(8) . . ?
C10 C15 C18 122.9(8) . . ?
C14 C15 C18 120.5(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.7(11) . . ?
C24 C19 N3 118.8(8) . . ?
C20 C19 N3 121.5(10) . . ?
C21 C20 C19 119.6(12) . . ?
C21 C20 C25 121.7(10) . . ?
C19 C20 C25 118.8(12) . . ?
C20 C21 C22 122.5(10) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 117.4(9) . . ?
C21 C22 C26 122.1(9) . . ?
C23 C22 C26 120.5(9) . . ?
C24 C23 C22 122.1(10) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C19 118.7(9) . . ?
C23 C24 C27 119.8(9) . . ?
C19 C24 C27 121.5(9) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 119.1(9) . . ?
N4 C28 C33 120.7(8) . . ?
C29 C28 C33 120.3(8) . . ?
C30 C29 C28 118.1(9) . . ?
C30 C29 C34 120.0(8) . . ?
C28 C29 C34 121.8(7) . . ?
C31 C30 C29 121.9(10) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 120.0(10) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 121.1(10) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 118.5(9) . . ?
C32 C33 C37 120.7(9) . . ?
C28 C33 C37 120.8(8) . . ?
C35 C34 C29 115.4(15) . . ?
C35 C34 C36 108.9(10) . . ?
C29 C34 C36 111.3(10) . . ?
C35 C34 H34 106.9 . . ?
C29 C34 H34 106.9 . . ?
C36 C34 H34 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C38 108.9(8) . . ?
C33 C37 C39 115.4(8) . . ?
C38 C37 C39 110.7(9) . . ?
C33 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N5 119.7(8) . . ?
C41 C40 C45 118.7(8) . . ?
N5 C40 C45 121.5(9) . . ?
C42 C41 C40 118.6(9) . . ?
C42 C41 C46 119.5(10) . . ?
C40 C41 C46 121.8(9) . . ?
C43 C42 C41 121.5(10) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.1(10) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 122.2(10) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C40 118.9(10) . . ?
C44 C45 C49 121.5(10) . . ?
C40 C45 C49 119.6(8) . . ?
C48 C46 C41 114.8(11) . . ?
C48 C46 C47 109.2(11) . . ?
C41 C46 C47 107.9(11) . . ?
C48 C46 H46 108.3 . . ?
C41 C46 H46 108.3 . . ?
C47 C46 H46 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 C50 111.2(9) . . ?
C45 C49 C51 116.1(11) . . ?
C50 C49 C51 108.9(12) . . ?
C45 C49 H49 106.7 . . ?
C50 C49 H49 106.7 . . ?
C51 C49 H49 106.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C52 C53 121.1(10) . . ?
N6 C52 C57 121.0(10) . . ?
C53 C52 C57 117.8(10) . . ?
C54 C53 C52 120.7(11) . . ?
C54 C53 C58 118.7(15) . . ?
C52 C53 C58 120.6(15) . . ?
C53 C54 C55 122.3(11) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C56 116.7(9) . . ?
C54 C55 C59 122.8(10) . . ?
C56 C55 C59 120.5(9) . . ?
C57 C56 C55 122.9(10) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C56 C57 C52 119.5(10) . . ?
C56 C57 C60 121.8(11) . . ?
C52 C57 C60 118.6(11) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C61 112(3) . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 120(3) . . ?
C62 C63 H63A 107.2 . . ?
C64 C63 H63A 107.2 . . ?
C62 C63 H63B 107.2 . . ?
C64 C63 H63B 107.2 . . ?
H63A C63 H63B 106.9 . . ?
C63 C64 C65 130(3) . . ?
C63 C64 H64A 104.6 . . ?
C65 C64 H64A 104.6 . . ?
C63 C64 H64B 104.6 . . ?
C65 C64 H64B 104.6 . . ?
H64A C64 H64B 105.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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
C10 N1 C2 C3 176.1(7) . . . . ?
U1 N1 C2 C3 0.7(11) . . . . ?
C10 N1 C2 C1 -2.1(14) . . . . ?
U1 N1 C2 C1 -177.5(7) . . . . ?
C7 N2 C3 C4 -0.2(13) . . . . ?
U1 N2 C3 C4 176.7(6) . . . . ?
C7 N2 C3 C2 -179.4(8) . . . . ?
U1 N2 C3 C2 -2.5(10) . . . . ?
N1 C2 C3 N2 1.2(12) . . . . ?
C1 C2 C3 N2 179.5(8) . . . . ?
N1 C2 C3 C4 -178.0(8) . . . . ?
C1 C2 C3 C4 0.3(13) . . . . ?
N2 C3 C4 C5 0.0(14) . . . . ?
C2 C3 C4 C5 179.2(9) . . . . ?
C3 C4 C5 C6 -0.9(16) . . . . ?
C4 C5 C6 C7 2.0(16) . . . . ?
C3 N2 C7 C6 1.2(13) . . . . ?
U1 N2 C7 C6 -175.6(6) . . . . ?
C3 N2 C7 C8 -179.4(7) . . . . ?
U1 N2 C7 C8 3.8(10) . . . . ?
C5 C6 C7 N2 -2.2(14) . . . . ?
C5 C6 C7 C8 178.5(9) . . . . ?
C19 N3 C8 C7 176.4(7) . . . . ?
U1 N3 C8 C7 1.0(11) . . . . ?
C19 N3 C8 C9 -5.8(14) . . . . ?
U1 N3 C8 C9 178.8(7) . . . . ?
N2 C7 C8 N3 -3.1(12) . . . . ?
C6 C7 C8 N3 176.3(8) . . . . ?
N2 C7 C8 C9 178.9(8) . . . . ?
C6 C7 C8 C9 -1.7(13) . . . . ?
C2 N1 C10 C11 100.2(10) . . . . ?
U1 N1 C10 C11 -84.1(8) . . . . ?
C2 N1 C10 C15 -81.2(11) . . . . ?
U1 N1 C10 C15 94.4(8) . . . . ?
C15 C10 C11 C12 -0.2(14) . . . . ?
N1 C10 C11 C12 178.3(9) . . . . ?
C15 C10 C11 C16 175.8(9) . . . . ?
N1 C10 C11 C16 -5.7(14) . . . . ?
C10 C11 C12 C13 -1.0(15) . . . . ?
C16 C11 C12 C13 -177.2(9) . . . . ?
C11 C12 C13 C14 1.1(15) . . . . ?
C11 C12 C13 C17 -176.8(10) . . . . ?
C12 C13 C14 C15 0.1(15) . . . . ?
C17 C13 C14 C15 177.9(9) . . . . ?
C11 C10 C15 C14 1.3(13) . . . . ?
N1 C10 C15 C14 -177.2(8) . . . . ?
C11 C10 C15 C18 -178.9(10) . . . . ?
N1 C10 C15 C18 2.5(14) . . . . ?
C13 C14 C15 C10 -1.2(14) . . . . ?
C13 C14 C15 C18 179.0(10) . . . . ?
C8 N3 C19 C24 -80.3(11) . . . . ?
U1 N3 C19 C24 95.3(8) . . . . ?
C8 N3 C19 C20 99.5(11) . . . . ?
U1 N3 C19 C20 -84.9(10) . . . . ?
C24 C19 C20 C21 -1.1(16) . . . . ?
N3 C19 C20 C21 179.1(10) . . . . ?
C24 C19 C20 C25 178.6(9) . . . . ?
N3 C19 C20 C25 -1.2(15) . . . . ?
C19 C20 C21 C22 0.5(17) . . . . ?
C25 C20 C21 C22 -179.3(10) . . . . ?
C20 C21 C22 C23 -0.8(15) . . . . ?
C20 C21 C22 C26 176.3(11) . . . . ?
C21 C22 C23 C24 1.9(14) . . . . ?
C26 C22 C23 C24 -175.3(9) . . . . ?
C22 C23 C24 C19 -2.5(14) . . . . ?
C22 C23 C24 C27 175.0(9) . . . . ?
C20 C19 C24 C23 2.1(14) . . . . ?
N3 C19 C24 C23 -178.1(8) . . . . ?
C20 C19 C24 C27 -175.4(10) . . . . ?
N3 C19 C24 C27 4.4(13) . . . . ?
N4 C28 C29 C30 -178.8(7) . . . . ?
C33 C28 C29 C30 1.3(12) . . . . ?
N4 C28 C29 C34 -2.1(14) . . . . ?
C33 C28 C29 C34 178.0(11) . . . . ?
C28 C29 C30 C31 -1.6(13) . . . . ?
C34 C29 C30 C31 -178.4(11) . . . . ?
C29 C30 C31 C32 0.9(13) . . . . ?
C30 C31 C32 C33 0.1(14) . . . . ?
C31 C32 C33 C28 -0.4(13) . . . . ?
C31 C32 C33 C37 179.0(8) . . . . ?
N4 C28 C33 C32 179.8(7) . . . . ?
C29 C28 C33 C32 -0.3(12) . . . . ?
N4 C28 C33 C37 0.4(12) . . . . ?
C29 C28 C33 C37 -179.7(8) . . . . ?
C30 C29 C34 C35 58.6(15) . . . . ?
C28 C29 C34 C35 -118.0(10) . . . . ?
C30 C29 C34 C36 -66.2(14) . . . . ?
C28 C29 C34 C36 117.1(9) . . . . ?
C32 C33 C37 C38 90.0(10) . . . . ?
C28 C33 C37 C38 -90.7(10) . . . . ?
C32 C33 C37 C39 -35.2(13) . . . . ?
C28 C33 C37 C39 144.1(9) . . . . ?
U1 N5 C40 C41 128(3) . . . . ?
U1 N5 C40 C45 -48(3) . . . . ?
N5 C40 C41 C42 -175.1(8) . . . . ?
C45 C40 C41 C42 0.8(13) . . . . ?
N5 C40 C41 C46 1.5(14) . . . . ?
C45 C40 C41 C46 177.4(10) . . . . ?
C40 C41 C42 C43 -0.1(16) . . . . ?
C46 C41 C42 C43 -176.7(12) . . . . ?
C41 C42 C43 C44 -1.7(19) . . . . ?
C42 C43 C44 C45 2.7(19) . . . . ?
C43 C44 C45 C40 -2.0(17) . . . . ?
C43 C44 C45 C49 179.1(11) . . . . ?
C41 C40 C45 C44 0.2(14) . . . . ?
N5 C40 C45 C44 176.0(9) . . . . ?
C41 C40 C45 C49 179.2(8) . . . . ?
N5 C40 C45 C49 -5.1(13) . . . . ?
C42 C41 C46 C48 46.7(17) . . . . ?
C40 C41 C46 C48 -129.9(11) . . . . ?
C42 C41 C46 C47 -75.3(13) . . . . ?
C40 C41 C46 C47 108.1(11) . . . . ?
C44 C45 C49 C50 90.7(12) . . . . ?
C40 C45 C49 C50 -88.3(11) . . . . ?
C44 C45 C49 C51 -34.6(14) . . . . ?
C40 C45 C49 C51 146.5(10) . . . . ?
N6 C52 C53 C54 178.4(9) . . . . ?
C57 C52 C53 C54 1.0(17) . . . . ?
N6 C52 C53 C58 -2(2) . . . . ?
C57 C52 C53 C58 -179.5(13) . . . . ?
C52 C53 C54 C55 -3.1(17) . . . . ?
C58 C53 C54 C55 177.3(13) . . . . ?
C53 C54 C55 C56 3.5(14) . . . . ?
C53 C54 C55 C59 -178.9(10) . . . . ?
C54 C55 C56 C57 -1.9(14) . . . . ?
C59 C55 C56 C57 -179.5(9) . . . . ?
C55 C56 C57 C52 -0.1(15) . . . . ?
C55 C56 C57 C60 -176.7(11) . . . . ?
N6 C52 C57 C56 -176.8(9) . . . . ?
C53 C52 C57 C56 0.6(15) . . . . ?
N6 C52 C57 C60 -0.2(15) . . . . ?
C53 C52 C57 C60 177.3(12) . . . . ?
C61 C62 C63 C64 -170(2) . . . . ?
C62 C63 C64 C65 174(3) . . . . ?

_refine_diff_density_max         1.574
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.105



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_AR-1-186c
_database_code_depnum_ccdc_archive 'CCDC 1996213'
loop_
_audit_author_name
_audit_author_address
'Matt Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[MesPDIMe]U(N-detp)3'
_chemical_name_common            2-detp
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H70 N6 U'
_chemical_formula_weight         1077.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.6346(5)
_cell_length_b                   21.6509(7)
_cell_length_c                   15.5875(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.829(3)
_cell_angle_gamma                90
_cell_volume                     4938.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39257
_cell_measurement_theta_min      3.494
_cell_measurement_theta_max      66.586

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.575
_shelx_estimated_absorpt_T_min   0.217
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39257
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.494
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_full        66.586
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             8382
_reflns_number_gt                7047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev816 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1495P)²+4.6136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8382
_refine_ls_number_parameters     591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7250(7) -0.0171(4) 0.3543(6) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.6950 -0.0503 0.3216 0.071 Uiso 1 1 calc R U . . .
H1B H 0.6962 -0.0131 0.4104 0.071 Uiso 1 1 calc R U . . .
H1C H 0.7899 -0.0270 0.3624 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7155(5) 0.0431(4) 0.3055(5) 0.0348(19) Uani 1 1 d . . . . .
C3 C 0.7436(5) 0.0439(4) 0.2138(6) 0.0340(18) Uani 1 1 d . . . . .
C4 C 0.7843(6) -0.0081(4) 0.1767(6) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.7970 -0.0441 0.2097 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8056(6) -0.0053(4) 0.0903(6) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.8341 -0.0394 0.0631 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7847(6) 0.0482(4) 0.0433(6) 0.0357(18) Uani 1 1 d . . . . .
H6 H 0.7975 0.0508 -0.0161 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7451(6) 0.0972(4) 0.0857(6) 0.0348(19) Uani 1 1 d . . . . .
C8 C 0.7290(5) 0.1580(4) 0.0417(5) 0.0318(17) Uani 1 1 d . . . . .
C9 C 0.7502(6) 0.1611(4) -0.0526(5) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.7173 0.1281 -0.0830 0.061 Uiso 1 1 calc R U . . .
H9B H 0.8161 0.1559 -0.0604 0.061 Uiso 1 1 calc R U . . .
H9C H 0.7310 0.2012 -0.0755 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6691(6) 0.0935(4) 0.4303(6) 0.0373(19) Uani 1 1 d . . . . .
C11 C 0.7436(6) 0.1033(4) 0.4873(6) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.7280(7) 0.0985(5) 0.5738(6) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.7773 0.1048 0.6131 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6412(7) 0.0845(5) 0.6057(6) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.5710(6) 0.0786(4) 0.5477(6) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.5114 0.0713 0.5688 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5819(6) 0.0828(4) 0.4598(6) 0.043(2) Uani 1 1 d . . . . .
C16 C 0.8386(6) 0.1161(5) 0.4542(6) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.8613 0.0796 0.4239 0.068 Uiso 1 1 calc R U . . .
H16B H 0.8798 0.1258 0.5025 0.068 Uiso 1 1 calc R U . . .
H16C H 0.8363 0.1513 0.4146 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6298(9) 0.0726(6) 0.7004(7) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.5688 0.0859 0.7177 0.099 Uiso 1 1 calc R U . . .
H17B H 0.6761 0.0959 0.7329 0.099 Uiso 1 1 calc R U . . .
H17C H 0.6372 0.0284 0.7120 0.099 Uiso 1 1 calc R U . . .
C18 C 0.5023(7) 0.0746(5) 0.3989(7) 0.051(2) Uani 1 1 d . . . . .
H18A H 0.4848 0.1148 0.3748 0.077 Uiso 1 1 calc R U . . .
H18B H 0.4506 0.0570 0.4298 0.077 Uiso 1 1 calc R U . . .
H18C H 0.5196 0.0467 0.3524 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6915(6) 0.2629(4) 0.0457(5) 0.0313(18) Uani 1 1 d . . . . .
C20 C 0.7692(7) 0.2997(4) 0.0365(6) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.7576(6) 0.3576(4) -0.0021(6) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.8092 0.3838 -0.0074 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6739(6) 0.3780(4) -0.0327(5) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.5973(6) 0.3396(4) -0.0226(5) 0.0367(19) Uani 1 1 d . . . . .
H23 H 0.5394 0.3532 -0.0435 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6044(6) 0.2824(4) 0.0170(6) 0.0363(19) Uani 1 1 d . . . . .
C25 C 0.8627(6) 0.2785(4) 0.0650(7) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.8827 0.2446 0.0281 0.066 Uiso 1 1 calc R U . . .
H25B H 0.8604 0.2642 0.1245 0.066 Uiso 1 1 calc R U . . .
H25C H 0.9058 0.3130 0.0608 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6649(8) 0.4407(4) -0.0754(7) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.6786 0.4369 -0.1365 0.074 Uiso 1 1 calc R U . . .
H26B H 0.7078 0.4697 -0.0483 0.074 Uiso 1 1 calc R U . . .
H26C H 0.6023 0.4560 -0.0690 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5222(6) 0.2418(4) 0.0281(6) 0.044(2) Uani 1 1 d . . . . .
H27A H 0.4687 0.2613 0.0011 0.066 Uiso 1 1 calc R U . . .
H27B H 0.5111 0.2359 0.0895 0.066 Uiso 1 1 calc R U . . .
H27C H 0.5333 0.2016 0.0012 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8766(6) 0.2360(4) 0.2832(6) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.9551(6) 0.1989(4) 0.2586(6) 0.0320(19) Uani 1 1 d . . . . .
C30 C 1.0399(6) 0.2236(5) 0.2699(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 1.0909 0.1981 0.2577 0.050 Uiso 1 1 calc R U . . .
C31 C 1.0570(7) 0.2821(5) 0.2976(7) 0.051(3) Uani 1 1 d . . . . .
H31 H 1.1174 0.2981 0.3008 0.061 Uiso 1 1 calc R U . . .
C32 C 0.9826(7) 0.3172(4) 0.3207(7) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.9932 0.3578 0.3419 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8929(6) 0.2963(4) 0.3145(6) 0.040(2) Uani 1 1 d . . . . .
C34 C 0.9349(6) 0.1357(4) 0.2200(6) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.8963 0.1122 0.2601 0.049 Uiso 1 1 calc R U . . .
H34B H 0.8994 0.1414 0.1660 0.049 Uiso 1 1 calc R U . . .
C35 C 1.0195(7) 0.0978(4) 0.2009(7) 0.046(2) Uani 1 1 d . . . . .
H35A H 1.0575 0.1201 0.1599 0.069 Uiso 1 1 calc R U . . .
H35B H 1.0012 0.0579 0.1764 0.069 Uiso 1 1 calc R U . . .
H35C H 1.0545 0.0910 0.2541 0.069 Uiso 1 1 calc R U . . .
C36 C 0.8160(6) 0.3366(4) 0.3444(6) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.7579 0.3222 0.3178 0.052 Uiso 1 1 calc R U . . .
H36B H 0.8267 0.3796 0.3253 0.052 Uiso 1 1 calc R U . . .
C37 C 0.8077(8) 0.3353(5) 0.4415(7) 0.056(3) Uani 1 1 d . . . . .
H37A H 0.7524 0.3575 0.4582 0.084 Uiso 1 1 calc R U . . .
H37B H 0.8614 0.3551 0.4678 0.084 Uiso 1 1 calc R U . . .
H37C H 0.8040 0.2924 0.4611 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5678(6) 0.3222(4) 0.3229(6) 0.038(2) Uani 1 1 d . . . . .
C39 C 0.5366(6) 0.3767(4) 0.2814(6) 0.043(2) Uani 1 1 d . . . . .
C40 C 0.4949(5) 0.4213(4) 0.3314(6) 0.0372(19) Uani 1 1 d . . . . .
H40 H 0.4716 0.4575 0.3046 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4859(6) 0.4144(4) 0.4209(7) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.4572 0.4456 0.4538 0.057 Uiso 1 1 calc R U . . .
C42 C 0.5198(6) 0.3608(4) 0.4607(6) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.5151 0.3563 0.5211 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5601(7) 0.3145(4) 0.4136(7) 0.040(2) Uani 1 1 d . . . . .
C44 C 0.5472(6) 0.3822(4) 0.1856(6) 0.044(2) Uani 1 1 d . . . . .
H44A H 0.5141 0.3476 0.1576 0.053 Uiso 1 1 calc R U . . .
H44B H 0.6127 0.3778 0.1719 0.053 Uiso 1 1 calc R U . . .
C45 C 0.5124(7) 0.4425(4) 0.1477(6) 0.048(2) Uani 1 1 d . . . . .
H45A H 0.5235 0.4431 0.0859 0.072 Uiso 1 1 calc R U . . .
H45B H 0.5446 0.4772 0.1751 0.072 Uiso 1 1 calc R U . . .
H45C H 0.4467 0.4462 0.1578 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5963(7) 0.2555(5) 0.4529(6) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.6555 0.2458 0.4261 0.054 Uiso 1 1 calc R U . . .
H46B H 0.5534 0.2217 0.4381 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6105(7) 0.2564(5) 0.5515(6) 0.052(3) Uani 1 1 d . . . . .
H47A H 0.6551 0.2884 0.5671 0.078 Uiso 1 1 calc R U . . .
H47B H 0.6332 0.2161 0.5707 0.078 Uiso 1 1 calc R U . . .
H47C H 0.5522 0.2653 0.5791 0.078 Uiso 1 1 calc R U . . .
C48 C 0.4491(5) 0.1349(4) 0.1991(5) 0.0343(18) Uani 1 1 d . . . . .
C49 C 0.3738(6) 0.1602(4) 0.2423(6) 0.040(2) Uani 1 1 d . . . . .
C50 C 0.2883(6) 0.1340(5) 0.2299(6) 0.042(2) Uani 1 1 d . . . . .
H50 H 0.2382 0.1496 0.2615 0.051 Uiso 1 1 calc R U . . .
C51 C 0.2734(6) 0.0861(5) 0.1734(7) 0.050(2) Uani 1 1 d . . . . .
H51 H 0.2138 0.0694 0.1656 0.060 Uiso 1 1 calc R U . . .
C52 C 0.3463(6) 0.0621(4) 0.1276(6) 0.041(2) Uani 1 1 d . . . . .
H52 H 0.3364 0.0292 0.0882 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4344(6) 0.0866(4) 0.1396(6) 0.0356(18) Uani 1 1 d . . . . .
C54 C 0.3820(6) 0.2169(4) 0.2962(6) 0.042(2) Uani 1 1 d . . . . .
H54A H 0.4465 0.2225 0.3143 0.050 Uiso 1 1 calc R U . . .
H54B H 0.3451 0.2117 0.3485 0.050 Uiso 1 1 calc R U . . .
C55 C 0.3495(7) 0.2743(5) 0.2478(6) 0.050(3) Uani 1 1 d . . . . .
H55A H 0.3855 0.2794 0.1958 0.075 Uiso 1 1 calc R U . . .
H55B H 0.3573 0.3107 0.2845 0.075 Uiso 1 1 calc R U . . .
H55C H 0.2848 0.2697 0.2320 0.075 Uiso 1 1 calc R U . . .
C56 C 0.5115(6) 0.0580(4) 0.0911(6) 0.040(2) Uani 1 1 d . . . . .
H56A H 0.5635 0.0872 0.0898 0.048 Uiso 1 1 calc R U . . .
H56B H 0.4914 0.0501 0.0312 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5426(6) -0.0027(4) 0.1326(6) 0.044(2) Uani 1 1 d . . . . .
H57A H 0.4907 -0.0312 0.1353 0.067 Uiso 1 1 calc R U . . .
H57B H 0.5660 0.0054 0.1907 0.067 Uiso 1 1 calc R U . . .
H57C H 0.5910 -0.0213 0.0982 0.067 Uiso 1 1 calc R U . . .
N1 N 0.6870(5) 0.0942(3) 0.3379(5) 0.0347(16) Uani 1 1 d . . . . .
N2 N 0.7246(4) 0.0960(3) 0.1684(4) 0.0338(16) Uani 1 1 d . . . . .
N3 N 0.7001(5) 0.2032(3) 0.0871(5) 0.0335(16) Uani 1 1 d . . . . .
N4 N 0.7891(5) 0.2129(3) 0.2709(5) 0.0373(16) Uani 1 1 d . . . . .
N5 N 0.6067(4) 0.2759(3) 0.2753(5) 0.0364(16) Uani 1 1 d . . . . .
N6 N 0.5402(5) 0.1545(3) 0.2157(5) 0.0360(16) Uani 1 1 d . . . . .
U1 U 0.65923(2) 0.19213(2) 0.24465(2) 0.03142(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.515(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.288(11) . ?
C2 C3 1.494(12) . ?
C3 N2 1.358(10) . ?
C3 C4 1.402(12) . ?
C4 C5 1.389(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(11) . ?
C6 H6 0.9500 . ?
C7 N2 1.329(11) . ?
C7 C8 1.501(11) . ?
C8 N3 1.285(11) . ?
C8 C9 1.507(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.382(13) . ?
C10 C11 1.413(11) . ?
C10 N1 1.467(11) . ?
C11 C12 1.375(13) . ?
C11 C16 1.516(12) . ?
C12 C13 1.404(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(13) . ?
C13 C17 1.510(14) . ?
C14 C15 1.385(13) . ?
C14 H14 0.9500 . ?
C15 C18 1.501(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.397(13) . ?
C19 C24 1.410(11) . ?
C19 N3 1.448(10) . ?
C20 C21 1.399(12) . ?
C20 C25 1.503(12) . ?
C21 C22 1.381(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(12) . ?
C22 C26 1.517(12) . ?
C23 C24 1.387(12) . ?
C23 H23 0.9500 . ?
C24 C27 1.502(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.387(11) . ?
C28 C33 1.413(13) . ?
C28 C29 1.457(12) . ?
C29 C30 1.361(12) . ?
C29 C34 1.521(11) . ?
C30 C31 1.361(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(13) . ?
C32 H32 0.9500 . ?
C33 C36 1.503(12) . ?
C34 C35 1.518(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.521(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N5 1.373(11) . ?
C38 C39 1.419(13) . ?
C38 C43 1.430(14) . ?
C39 C40 1.388(12) . ?
C39 C44 1.509(13) . ?
C40 C41 1.411(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.403(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(13) . ?
C42 H42 0.9500 . ?
C43 C46 1.509(13) . ?
C44 C45 1.517(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.549(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.411(12) . ?
C48 C53 1.413(11) . ?
C48 N6 1.419(10) . ?
C49 C50 1.385(12) . ?
C49 C54 1.490(13) . ?
C50 C51 1.377(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.404(12) . ?
C52 H52 0.9500 . ?
C53 C56 1.500(12) . ?
C54 C55 1.526(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.533(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N1 U1 2.599(7) . ?
N2 U1 2.587(7) . ?
N3 U1 2.548(8) . ?
N4 U1 1.989(7) . ?
N5 U1 2.030(7) . ?
N6 U1 1.970(7) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 117.5(7) . . ?
N1 C2 C1 124.8(8) . . ?
C3 C2 C1 117.7(8) . . ?
N2 C3 C4 122.6(8) . . ?
N2 C3 C2 116.7(8) . . ?
C4 C3 C2 120.6(7) . . ?
C5 C4 C3 117.8(8) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 118.3(8) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N2 C7 C6 123.5(8) . . ?
N2 C7 C8 115.1(7) . . ?
C6 C7 C8 121.2(8) . . ?
N3 C8 C7 117.9(7) . . ?
N3 C8 C9 125.3(8) . . ?
C7 C8 C9 116.8(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 121.6(8) . . ?
C15 C10 N1 120.5(8) . . ?
C11 C10 N1 117.9(8) . . ?
C12 C11 C10 117.8(9) . . ?
C12 C11 C16 120.9(8) . . ?
C10 C11 C16 121.2(8) . . ?
C11 C12 C13 121.9(9) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 117.5(9) . . ?
C14 C13 C17 122.6(10) . . ?
C12 C13 C17 119.8(10) . . ?
C13 C14 C15 123.6(9) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C10 C15 C14 117.4(9) . . ?
C10 C15 C18 121.4(9) . . ?
C14 C15 C18 121.2(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.0(8) . . ?
C20 C19 N3 119.3(7) . . ?
C24 C19 N3 118.7(7) . . ?
C19 C20 C21 117.4(8) . . ?
C19 C20 C25 122.3(8) . . ?
C21 C20 C25 120.3(9) . . ?
C22 C21 C20 122.5(8) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 118.5(8) . . ?
C21 C22 C26 120.6(9) . . ?
C23 C22 C26 120.9(8) . . ?
C24 C23 C22 121.5(8) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 118.0(8) . . ?
C23 C24 C27 121.3(8) . . ?
C19 C24 C27 120.6(8) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C33 122.2(8) . . ?
N4 C28 C29 119.6(8) . . ?
C33 C28 C29 118.1(8) . . ?
C30 C29 C28 118.0(8) . . ?
C30 C29 C34 125.2(8) . . ?
C28 C29 C34 116.8(7) . . ?
C29 C30 C31 124.8(9) . . ?
C29 C30 H30 117.6 . . ?
C31 C30 H30 117.6 . . ?
C30 C31 C32 117.0(9) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 H31 121.5 . . ?
C31 C32 C33 123.4(9) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C28 118.7(8) . . ?
C32 C33 C36 120.0(8) . . ?
C28 C33 C36 121.3(8) . . ?
C35 C34 C29 114.2(7) . . ?
C35 C34 H34A 108.7 . . ?
C29 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C29 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C37 111.6(8) . . ?
C33 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C33 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 119.5(9) . . ?
N5 C38 C43 119.3(9) . . ?
C39 C38 C43 121.1(8) . . ?
C40 C39 C38 117.6(9) . . ?
C40 C39 C44 123.6(9) . . ?
C38 C39 C44 118.7(8) . . ?
C39 C40 C41 122.0(8) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 119.2(9) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C41 121.0(10) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C38 118.9(9) . . ?
C42 C43 C46 123.3(10) . . ?
C38 C43 C46 117.8(8) . . ?
C39 C44 C45 114.5(8) . . ?
C39 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
C39 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 C47 115.7(9) . . ?
C43 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
C43 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.3(8) . . ?
C49 C48 N6 122.3(8) . . ?
C53 C48 N6 118.3(7) . . ?
C50 C49 C48 119.0(9) . . ?
C50 C49 C54 118.7(9) . . ?
C48 C49 C54 122.1(8) . . ?
C51 C50 C49 122.1(9) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 119.6(8) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 120.1(8) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C48 119.8(8) . . ?
C52 C53 C56 118.3(8) . . ?
C48 C53 C56 121.9(7) . . ?
C49 C54 C55 111.7(8) . . ?
C49 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C49 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 C57 111.2(8) . . ?
C53 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C53 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2 N1 C10 116.0(7) . . ?
C2 N1 U1 122.0(6) . . ?
C10 N1 U1 122.0(5) . . ?
C7 N2 C3 118.3(7) . . ?
C7 N2 U1 121.4(5) . . ?
C3 N2 U1 120.3(6) . . ?
C8 N3 C19 117.5(7) . . ?
C8 N3 U1 122.9(6) . . ?
C19 N3 U1 119.6(5) . . ?
C28 N4 U1 171.1(6) . . ?
C38 N5 U1 159.9(7) . . ?
C48 N6 U1 172.2(6) . . ?
N6 U1 N4 168.4(3) . . ?
N6 U1 N5 95.0(3) . . ?
N4 U1 N5 96.6(3) . . ?
N6 U1 N3 92.2(3) . . ?
N4 U1 N3 86.5(3) . . ?
N5 U1 N3 103.7(3) . . ?
N6 U1 N2 83.9(2) . . ?
N4 U1 N2 85.3(3) . . ?
N5 U1 N2 166.2(3) . . ?
N3 U1 N2 62.6(2) . . ?
N6 U1 N1 85.5(2) . . ?
N4 U1 N1 85.9(3) . . ?
N5 U1 N1 130.8(3) . . ?
N3 U1 N1 125.4(2) . . ?
N2 U1 N1 62.9(2) . . ?

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
N1 C2 C3 N2 -9.1(10) . . . . ?
C1 C2 C3 N2 172.4(7) . . . . ?
N1 C2 C3 C4 173.3(7) . . . . ?
C1 C2 C3 C4 -5.2(11) . . . . ?
N2 C3 C4 C5 0.1(12) . . . . ?
C2 C3 C4 C5 177.5(7) . . . . ?
C3 C4 C5 C6 -0.9(12) . . . . ?
C4 C5 C6 C7 1.3(12) . . . . ?
C5 C6 C7 N2 -0.9(13) . . . . ?
C5 C6 C7 C8 174.1(7) . . . . ?
N2 C7 C8 N3 2.0(11) . . . . ?
C6 C7 C8 N3 -173.4(8) . . . . ?
N2 C7 C8 C9 -179.2(7) . . . . ?
C6 C7 C8 C9 5.4(11) . . . . ?
C15 C10 C11 C12 3.5(13) . . . . ?
N1 C10 C11 C12 -175.8(8) . . . . ?
C15 C10 C11 C16 -178.8(9) . . . . ?
N1 C10 C11 C16 1.9(12) . . . . ?
C10 C11 C12 C13 -0.1(14) . . . . ?
C16 C11 C12 C13 -177.8(9) . . . . ?
C11 C12 C13 C14 -3.1(15) . . . . ?
C11 C12 C13 C17 173.1(9) . . . . ?
C12 C13 C14 C15 3.2(15) . . . . ?
C17 C13 C14 C15 -172.9(9) . . . . ?
C11 C10 C15 C14 -3.5(13) . . . . ?
N1 C10 C15 C14 175.8(8) . . . . ?
C11 C10 C15 C18 177.8(8) . . . . ?
N1 C10 C15 C18 -2.9(13) . . . . ?
C13 C14 C15 C10 0.0(14) . . . . ?
C13 C14 C15 C18 178.7(9) . . . . ?
C24 C19 C20 C21 0.5(14) . . . . ?
N3 C19 C20 C21 -178.6(8) . . . . ?
C24 C19 C20 C25 -178.5(9) . . . . ?
N3 C19 C20 C25 2.5(13) . . . . ?
C19 C20 C21 C22 -1.9(14) . . . . ?
C25 C20 C21 C22 177.1(9) . . . . ?
C20 C21 C22 C23 1.7(14) . . . . ?
C20 C21 C22 C26 -179.0(9) . . . . ?
C21 C22 C23 C24 0.0(13) . . . . ?
C26 C22 C23 C24 -179.4(9) . . . . ?
C22 C23 C24 C19 -1.3(13) . . . . ?
C22 C23 C24 C27 179.6(8) . . . . ?
C20 C19 C24 C23 1.1(13) . . . . ?
N3 C19 C24 C23 -179.9(8) . . . . ?
C20 C19 C24 C27 -179.8(8) . . . . ?
N3 C19 C24 C27 -0.8(12) . . . . ?
N4 C28 C29 C30 178.6(8) . . . . ?
C33 C28 C29 C30 2.2(13) . . . . ?
N4 C28 C29 C34 0.1(12) . . . . ?
C33 C28 C29 C34 -176.3(8) . . . . ?
C28 C29 C30 C31 -4.4(15) . . . . ?
C34 C29 C30 C31 174.0(9) . . . . ?
C29 C30 C31 C32 4.2(15) . . . . ?
C30 C31 C32 C33 -2.0(16) . . . . ?
C31 C32 C33 C28 0.1(16) . . . . ?
C31 C32 C33 C36 177.5(9) . . . . ?
N4 C28 C33 C32 -176.6(9) . . . . ?
C29 C28 C33 C32 -0.2(13) . . . . ?
N4 C28 C33 C36 6.0(14) . . . . ?
C29 C28 C33 C36 -177.6(8) . . . . ?
C30 C29 C34 C35 5.2(13) . . . . ?
C28 C29 C34 C35 -176.4(8) . . . . ?
C32 C33 C36 C37 -78.7(12) . . . . ?
C28 C33 C36 C37 98.7(10) . . . . ?
N5 C38 C39 C40 177.7(8) . . . . ?
C43 C38 C39 C40 -2.6(12) . . . . ?
N5 C38 C39 C44 -0.1(12) . . . . ?
C43 C38 C39 C44 179.6(8) . . . . ?
C38 C39 C40 C41 2.1(13) . . . . ?
C44 C39 C40 C41 179.8(8) . . . . ?
C39 C40 C41 C42 -0.2(13) . . . . ?
C40 C41 C42 C43 -1.3(13) . . . . ?
C41 C42 C43 C38 0.7(13) . . . . ?
C41 C42 C43 C46 -179.0(9) . . . . ?
N5 C38 C43 C42 -179.1(8) . . . . ?
C39 C38 C43 C42 1.2(13) . . . . ?
N5 C38 C43 C46 0.6(12) . . . . ?
C39 C38 C43 C46 -179.1(8) . . . . ?
C40 C39 C44 C45 2.9(12) . . . . ?
C38 C39 C44 C45 -179.5(8) . . . . ?
C42 C43 C46 C47 -16.1(14) . . . . ?
C38 C43 C46 C47 164.2(9) . . . . ?
C53 C48 C49 C50 4.6(13) . . . . ?
N6 C48 C49 C50 -172.6(8) . . . . ?
C53 C48 C49 C54 -171.1(8) . . . . ?
N6 C48 C49 C54 11.6(14) . . . . ?
C48 C49 C50 C51 -3.5(14) . . . . ?
C54 C49 C50 C51 172.4(9) . . . . ?
C49 C50 C51 C52 1.0(15) . . . . ?
C50 C51 C52 C53 0.4(14) . . . . ?
C51 C52 C53 C48 0.8(13) . . . . ?
C51 C52 C53 C56 178.1(8) . . . . ?
C49 C48 C53 C52 -3.4(12) . . . . ?
N6 C48 C53 C52 174.0(8) . . . . ?
C49 C48 C53 C56 179.5(8) . . . . ?
N6 C48 C53 C56 -3.1(12) . . . . ?
C50 C49 C54 C55 -76.8(11) . . . . ?
C48 C49 C54 C55 99.0(10) . . . . ?
C52 C53 C56 C57 -77.9(10) . . . . ?
C48 C53 C56 C57 99.2(9) . . . . ?
C3 C2 N1 C10 -173.8(7) . . . . ?
C1 C2 N1 C10 4.5(11) . . . . ?
C3 C2 N1 U1 7.4(9) . . . . ?
C1 C2 N1 U1 -174.2(6) . . . . ?
C15 C10 N1 C2 -95.2(10) . . . . ?
C11 C10 N1 C2 84.1(10) . . . . ?
C15 C10 N1 U1 83.5(9) . . . . ?
C11 C10 N1 U1 -97.2(8) . . . . ?
C6 C7 N2 C3 0.0(12) . . . . ?
C8 C7 N2 C3 -175.3(7) . . . . ?
C6 C7 N2 U1 176.3(6) . . . . ?
C8 C7 N2 U1 1.0(9) . . . . ?
C4 C3 N2 C7 0.4(11) . . . . ?
C2 C3 N2 C7 -177.1(7) . . . . ?
C4 C3 N2 U1 -175.9(6) . . . . ?
C2 C3 N2 U1 6.5(9) . . . . ?
C7 C8 N3 C19 175.3(7) . . . . ?
C9 C8 N3 C19 -3.4(12) . . . . ?
C7 C8 N3 U1 -4.2(10) . . . . ?
C9 C8 N3 U1 177.1(6) . . . . ?
C20 C19 N3 C8 -80.9(10) . . . . ?
C24 C19 N3 C8 100.0(9) . . . . ?
C20 C19 N3 U1 98.7(8) . . . . ?
C24 C19 N3 U1 -80.4(8) . . . . ?
C39 C38 N5 U1 -169.7(12) . . . . ?
C43 C38 N5 U1 11(2) . . . . ?

_refine_diff_density_max         3.429
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.218



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_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_CTAR2
_database_code_depnum_ccdc_archive 'CCDC 1996214'
loop_
_audit_author_name
_audit_author_address
'Matt Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[MesPDIMe]U(N-dipp)2(N-detp)'
_chemical_name_common            2-(dipp)2(Detp)
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H86 N6 O U'
_chemical_formula_sum            'C65 H86 N6 O U'
_chemical_formula_weight         1205.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3843(4)
_cell_length_b                   23.5278(9)
_cell_length_c                   22.0095(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.3112(12)
_cell_angle_gamma                90
_cell_volume                     5800.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      78.52


_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    8.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4915
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   'Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            523286
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.773
_diffrn_reflns_theta_max         79.639
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12482
_reflns_number_gt                12224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+28.4620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000154(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12482
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.43103(2) 0.68772(2) 0.69899(2) 0.01281(4) Uani 1 1 d . . . . .
O1 O 0.1231(3) 0.53058(14) 0.89948(15) 0.0398(7) Uani 1 1 d . . . . .
N1 N 0.4317(2) 0.59967(12) 0.76958(13) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.3735(3) 0.55415(16) 0.85693(17) 0.0214(7) Uani 1 1 d . . . . .
H2 H 0.3311 0.5557 0.8904 0.026 Uiso 1 1 calc R U . . .
N2 N 0.3284(3) 0.69686(12) 0.79287(13) 0.0155(6) Uani 1 1 d . . . . .
C3 C 0.4342(4) 0.50535(16) 0.84597(18) 0.0241(8) Uani 1 1 d . . . . .
H3 H 0.4357 0.4733 0.8723 0.029 Uiso 1 1 calc R U . . .
N3 N 0.5275(3) 0.59647(13) 0.66734(13) 0.0180(6) Uani 1 1 d . . . . .
C4 C 0.4928(3) 0.50408(16) 0.79591(18) 0.0228(7) Uani 1 1 d . . . . .
H4 H 0.5361 0.4712 0.7879 0.027 Uiso 1 1 calc R U . . .
N4 N 0.4312(3) 0.75662(13) 0.64329(14) 0.0209(6) Uani 1 1 d . . . . .
C5 C 0.4876(3) 0.55144(15) 0.75758(16) 0.0178(7) Uani 1 1 d . . . . .
N5 N 0.2777(3) 0.65496(12) 0.65594(13) 0.0172(6) Uani 1 1 d . . . . .
C6 C 0.5389(3) 0.55102(15) 0.70006(17) 0.0197(7) Uani 1 1 d . . . . .
N6 N 0.5856(3) 0.70495(12) 0.75373(13) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.5977(4) 0.49740(17) 0.6837(2) 0.0309(9) Uani 1 1 d . . . . .
H7A H 0.5400 0.4661 0.6795 0.046 Uiso 1 1 calc R U . . .
H7B H 0.6656 0.4883 0.7164 0.046 Uiso 1 1 calc R U . . .
H7C H 0.6260 0.5027 0.6446 0.046 Uiso 1 1 calc R U . . .
C65 C 0.1100(6) 0.4717(2) 0.8839(3) 0.0521(14) Uani 1 1 d . . . . .
H65A H 0.1591 0.4619 0.8526 0.063 Uiso 1 1 calc R U . . .
H65B H 0.0255 0.4630 0.8668 0.063 Uiso 1 1 calc R U . . .
C64 C 0.1508(5) 0.4380(2) 0.9426(2) 0.0470(12) Uani 1 1 d . . . . .
H64A H 0.0838 0.4162 0.9543 0.056 Uiso 1 1 calc R U . . .
H64B H 0.2156 0.4113 0.9376 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5718(3) 0.59763(15) 0.60951(16) 0.0189(7) Uani 1 1 d . . . . .
C9 C 0.6871(3) 0.61762(16) 0.60897(17) 0.0209(7) Uani 1 1 d . . . . .
C10 C 0.7262(3) 0.62067(17) 0.55251(17) 0.0239(8) Uani 1 1 d . . . . .
H10 H 0.8050 0.6335 0.5516 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6526(4) 0.60537(18) 0.49734(18) 0.0266(8) Uani 1 1 d . . . . .
C12 C 0.5394(4) 0.58502(17) 0.50007(17) 0.0255(8) Uani 1 1 d . . . . .
H12 H 0.4890 0.5740 0.4628 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4965(3) 0.58013(16) 0.55516(17) 0.0223(7) Uani 1 1 d . . . . .
C14 C 0.7698(3) 0.6348(2) 0.66731(17) 0.0286(9) Uani 1 1 d . . . . .
H14A H 0.8473 0.6458 0.6575 0.043 Uiso 1 1 calc R U . . .
H14B H 0.7805 0.6027 0.6962 0.043 Uiso 1 1 calc R U . . .
H14C H 0.7354 0.6670 0.6862 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3748(4) 0.55522(18) 0.55545(19) 0.0290(9) Uani 1 1 d . . . . .
H15A H 0.3254 0.5595 0.5144 0.043 Uiso 1 1 calc R U . . .
H15B H 0.3370 0.5752 0.5860 0.043 Uiso 1 1 calc R U . . .
H15C H 0.3827 0.5148 0.5661 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6965(4) 0.6103(2) 0.43656(19) 0.0373(10) Uani 1 1 d . . . . .
H16A H 0.6290 0.6061 0.4024 0.056 Uiso 1 1 calc R U . . .
H16B H 0.7553 0.5804 0.4340 0.056 Uiso 1 1 calc R U . . .
H16C H 0.7336 0.6476 0.4340 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3157(3) 0.65543(15) 0.82911(16) 0.0172(7) Uani 1 1 d . . . . .
C18 C 0.2456(4) 0.65778(16) 0.88031(17) 0.0235(8) Uani 1 1 d . . . . .
H18A H 0.2061 0.6948 0.8799 0.035 Uiso 1 1 calc R U . . .
H18B H 0.2995 0.6525 0.9199 0.035 Uiso 1 1 calc R U . . .
H18C H 0.1854 0.6276 0.8746 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1663(3) 0.76765(16) 0.77356(17) 0.0222(7) Uani 1 1 d . . . . .
C24 C 0.3510(3) 0.78804(15) 0.84611(17) 0.0203(7) Uani 1 1 d . . . . .
C19 C 0.2801(3) 0.75188(15) 0.80416(16) 0.0174(7) Uani 1 1 d . . . . .
C21 C 0.1251(3) 0.82157(17) 0.7857(2) 0.0259(8) Uani 1 1 d . . . . .
H21 H 0.0485 0.8332 0.7650 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1918(4) 0.85873(16) 0.8270(2) 0.0285(9) Uani 1 1 d . . . . .
C23 C 0.3049(4) 0.84149(16) 0.8560(2) 0.0264(8) Uani 1 1 d . . . . .
H23 H 0.3524 0.8670 0.8834 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0859(4) 0.72763(19) 0.7318(2) 0.0311(9) Uani 1 1 d . . . . .
H25A H 0.0232 0.7494 0.7055 0.047 Uiso 1 1 calc R U . . .
H25B H 0.0494 0.7007 0.7569 0.047 Uiso 1 1 calc R U . . .
H25C H 0.1328 0.7067 0.7059 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1402(4) 0.91517(18) 0.8416(3) 0.0444(13) Uani 1 1 d . . . . .
H26A H 0.1224 0.9381 0.8039 0.067 Uiso 1 1 calc R U . . .
H26B H 0.1981 0.9353 0.8725 0.067 Uiso 1 1 calc R U . . .
H26C H 0.0666 0.9088 0.8579 0.067 Uiso 1 1 calc R U . . .
C28 C 0.1790(3) 0.63344(15) 0.61556(16) 0.0171(7) Uani 1 1 d . . . . .
C27 C 0.4685(3) 0.76889(17) 0.88255(18) 0.0243(8) Uani 1 1 d . . . . .
H27A H 0.5196 0.7551 0.8543 0.036 Uiso 1 1 calc R U . . .
H27B H 0.4551 0.7382 0.9106 0.036 Uiso 1 1 calc R U . . .
H27C H 0.5077 0.8009 0.9065 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1271(3) 0.58102(16) 0.62848(17) 0.0205(7) Uani 1 1 d . . . . .
C30 C 0.0428(3) 0.55548(16) 0.58354(18) 0.0247(8) Uani 1 1 d . . . . .
H30 H 0.0100 0.5198 0.5920 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0054(3) 0.58090(18) 0.52644(18) 0.0268(8) Uani 1 1 d . . . . .
H31 H -0.0488 0.5619 0.4952 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0484(3) 0.63437(18) 0.51575(17) 0.0250(8) Uani 1 1 d . . . . .
H32 H 0.0195 0.6528 0.4776 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1332(3) 0.66188(16) 0.55970(17) 0.0212(7) Uani 1 1 d . . . . .
C34 C 0.1627(3) 0.55300(16) 0.69132(18) 0.0236(8) Uani 1 1 d . . . . .
H34 H 0.2314 0.5751 0.7146 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2043(4) 0.49176(19) 0.6873(2) 0.0347(10) Uani 1 1 d . . . . .
H35A H 0.1385 0.4687 0.6652 0.052 Uiso 1 1 calc R U . . .
H35B H 0.2296 0.4765 0.7290 0.052 Uiso 1 1 calc R U . . .
H35C H 0.2715 0.4906 0.6651 0.052 Uiso 1 1 calc R U . . .
C36 C 0.0616(4) 0.55612(19) 0.7282(2) 0.0325(9) Uani 1 1 d . . . . .
H36A H 0.0389 0.5959 0.7325 0.049 Uiso 1 1 calc R U . . .
H36B H 0.0882 0.5396 0.7692 0.049 Uiso 1 1 calc R U . . .
H36C H -0.0075 0.5348 0.7066 0.049 Uiso 1 1 calc R U . . .
C37 C 0.1782(4) 0.72038(17) 0.54636(17) 0.0250(8) Uani 1 1 d . . . . .
H37 H 0.2318 0.7336 0.5848 0.030 Uiso 1 1 calc R U . . .
C57 C 0.3601(3) 0.85071(16) 0.61189(16) 0.0220(7) Uani 1 1 d . . . . .
C41 C 0.7341(3) 0.78059(15) 0.77935(16) 0.0197(7) Uani 1 1 d . . . . .
C40 C 0.6944(3) 0.72427(15) 0.78720(16) 0.0165(6) Uani 1 1 d . . . . .
C56 C 0.3673(4) 0.89824(16) 0.57530(17) 0.0250(8) Uani 1 1 d . . . . .
H56 H 0.3168 0.9298 0.5784 0.030 Uiso 1 1 calc R U . . .
C42 C 0.8372(3) 0.79991(16) 0.81757(18) 0.0232(8) Uani 1 1 d . . . . .
H42 H 0.8606 0.8384 0.8146 0.028 Uiso 1 1 calc R U . . .
C55 C 0.4469(4) 0.90059(16) 0.53420(17) 0.0260(8) Uani 1 1 d . . . . .
H55 H 0.4499 0.9333 0.5093 0.031 Uiso 1 1 calc R U . . .
C43 C 0.9068(4) 0.76451(18) 0.85989(18) 0.0273(8) Uani 1 1 d . . . . .
H43 H 0.9768 0.7785 0.8855 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5221(4) 0.85473(17) 0.52982(17) 0.0248(8) Uani 1 1 d . . . . .
H54 H 0.5765 0.8565 0.5018 0.030 Uiso 1 1 calc R U . . .
C44 C 0.8725(3) 0.70856(17) 0.86413(17) 0.0244(8) Uani 1 1 d . . . . .
H44 H 0.9211 0.6839 0.8923 0.029 Uiso 1 1 calc R U . . .
C53 C 0.5189(3) 0.80630(16) 0.56586(17) 0.0219(7) Uani 1 1 d . . . . .
C45 C 0.7692(3) 0.68740(15) 0.82840(17) 0.0193(7) Uani 1 1 d . . . . .
C46 C 0.6647(3) 0.81896(15) 0.73076(18) 0.0229(8) Uani 1 1 d . . . . .
H46 H 0.6124 0.7940 0.7005 0.028 Uiso 1 1 calc R U . . .
C47 C 0.7447(4) 0.85231(18) 0.69465(19) 0.0312(9) Uani 1 1 d . . . . .
H47A H 0.7983 0.8260 0.6784 0.047 Uiso 1 1 calc R U . . .
H47B H 0.7920 0.8799 0.7221 0.047 Uiso 1 1 calc R U . . .
H47C H 0.6950 0.8723 0.6603 0.047 Uiso 1 1 calc R U . . .
C58 C 0.6013(4) 0.75681(17) 0.56245(18) 0.0261(8) Uani 1 1 d . . . . .
H58A H 0.5532 0.7245 0.5429 0.031 Uiso 1 1 calc R U . . .
H58B H 0.6363 0.7452 0.6051 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5830(4) 0.85909(17) 0.7584(2) 0.0309(9) Uani 1 1 d . . . . .
H48A H 0.5337 0.8808 0.7252 0.046 Uiso 1 1 calc R U . . .
H48B H 0.6315 0.8854 0.7871 0.046 Uiso 1 1 calc R U . . .
H48C H 0.5313 0.8369 0.7806 0.046 Uiso 1 1 calc R U . . .
C59 C 0.7024(4) 0.76722(19) 0.5274(2) 0.0339(9) Uani 1 1 d . . . . .
H59A H 0.6694 0.7745 0.4838 0.051 Uiso 1 1 calc R U . . .
H59B H 0.7541 0.7337 0.5306 0.051 Uiso 1 1 calc R U . . .
H59C H 0.7491 0.8002 0.5450 0.051 Uiso 1 1 calc R U . . .
C49 C 0.7319(3) 0.62637(15) 0.83543(17) 0.0208(7) Uani 1 1 d . . . . .
H49 H 0.6731 0.6163 0.7975 0.025 Uiso 1 1 calc R U . . .
C51 C 0.6681(4) 0.62077(17) 0.89019(18) 0.0252(8) Uani 1 1 d . . . . .
H51A H 0.5995 0.6466 0.8848 0.038 Uiso 1 1 calc R U . . .
H51B H 0.7232 0.6305 0.9283 0.038 Uiso 1 1 calc R U . . .
H51C H 0.6403 0.5816 0.8928 0.038 Uiso 1 1 calc R U . . .
C50 C 0.8354(4) 0.58404(18) 0.8405(2) 0.0293(9) Uani 1 1 d . . . . .
H50A H 0.8041 0.5452 0.8392 0.044 Uiso 1 1 calc R U . . .
H50B H 0.8907 0.5901 0.8795 0.044 Uiso 1 1 calc R U . . .
H50C H 0.8777 0.5898 0.8059 0.044 Uiso 1 1 calc R U . . .
C62 C 0.1312(5) 0.5358(2) 0.9636(2) 0.0443(12) Uani 1 1 d . . . . .
H62A H 0.0507 0.5380 0.9745 0.053 Uiso 1 1 calc R U . . .
H62B H 0.1766 0.5703 0.9791 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1896(5) 0.8972(2) 0.6552(2) 0.0452(12) Uani 1 1 d . . . . .
H61A H 0.1415 0.9005 0.6137 0.068 Uiso 1 1 calc R U . . .
H61B H 0.2353 0.9323 0.6654 0.068 Uiso 1 1 calc R U . . .
H61C H 0.1370 0.8910 0.6853 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2747(4) 0.84761(17) 0.65702(18) 0.0261(8) Uani 1 1 d . . . . .
H60A H 0.3219 0.8447 0.6993 0.031 Uiso 1 1 calc R U . . .
H60B H 0.2271 0.8123 0.6488 0.031 Uiso 1 1 calc R U . . .
C63 C 0.1953(5) 0.4831(2) 0.9904(3) 0.0504(13) Uani 1 1 d . . . . .
H63A H 0.1740 0.4735 1.0309 0.061 Uiso 1 1 calc R U . . .
H63B H 0.2829 0.4877 0.9955 0.061 Uiso 1 1 calc R U . . .
C52 C 0.4359(3) 0.80329(16) 0.60741(16) 0.0204(7) Uani 1 1 d . . . . .
C39 C 0.0761(4) 0.76365(19) 0.5318(2) 0.0367(10) Uani 1 1 d . . . . .
H39A H 0.1091 0.8013 0.5257 0.055 Uiso 1 1 calc R U . . .
H39B H 0.0322 0.7651 0.5662 0.055 Uiso 1 1 calc R U . . .
H39C H 0.0218 0.7522 0.4940 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2524(4) 0.7184(2) 0.4957(2) 0.0375(10) Uani 1 1 d . . . . .
H38A H 0.2023 0.7062 0.4570 0.056 Uiso 1 1 calc R U . . .
H38B H 0.3184 0.6915 0.5071 0.056 Uiso 1 1 calc R U . . .
H38C H 0.2846 0.7563 0.4902 0.056 Uiso 1 1 calc R U . . .
C1 C 0.3754(3) 0.60108(15) 0.81819(16) 0.0171(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N5 1.987(3) . ?
U1 N6 1.988(3) . ?
U1 N4 2.033(3) . ?
U1 N2 2.558(3) . ?
U1 N3 2.564(3) . ?
U1 N1 2.589(3) . ?
O1 C62 1.402(6) . ?
O1 C65 1.429(6) . ?
N1 C1 1.343(5) . ?
N1 C5 1.350(4) . ?
C2 C3 1.383(5) . ?
C2 C1 1.398(5) . ?
C2 H2 0.9500 . ?
N2 C17 1.284(5) . ?
N2 C19 1.445(4) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
N3 C6 1.283(5) . ?
N3 C8 1.451(4) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
N4 C52 1.359(5) . ?
C5 C6 1.486(5) . ?
N5 C28 1.397(4) . ?
C6 C7 1.502(5) . ?
N6 C40 1.399(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C65 C64 1.516(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C64 C63 1.516(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C8 C9 1.396(5) . ?
C8 C13 1.403(5) . ?
C9 C10 1.395(5) . ?
C9 C14 1.505(5) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C11 C16 1.514(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.506(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C1 1.488(5) . ?
C17 C18 1.493(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.395(5) . ?
C20 C19 1.400(5) . ?
C20 C25 1.506(6) . ?
C24 C23 1.395(5) . ?
C24 C19 1.400(5) . ?
C24 C27 1.501(5) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(6) . ?
C22 C26 1.510(5) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C33 1.415(5) . ?
C28 C29 1.418(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.386(5) . ?
C29 C34 1.520(5) . ?
C30 C31 1.388(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(5) . ?
C32 H32 0.9500 . ?
C33 C37 1.516(5) . ?
C34 C35 1.524(6) . ?
C34 C36 1.524(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.515(6) . ?
C37 C39 1.536(6) . ?
C37 H37 1.0000 . ?
C57 C56 1.389(5) . ?
C57 C52 1.424(5) . ?
C57 C60 1.511(5) . ?
C41 C42 1.393(5) . ?
C41 C40 1.420(5) . ?
C41 C46 1.510(5) . ?
C40 C45 1.423(5) . ?
C56 C55 1.391(6) . ?
C56 H56 0.9500 . ?
C42 C43 1.387(6) . ?
C42 H42 0.9500 . ?
C55 C54 1.391(6) . ?
C55 H55 0.9500 . ?
C43 C44 1.381(6) . ?
C43 H43 0.9500 . ?
C54 C53 1.392(5) . ?
C54 H54 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C53 C52 1.429(5) . ?
C53 C58 1.506(5) . ?
C45 C49 1.513(5) . ?
C46 C48 1.526(6) . ?
C46 C47 1.528(5) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C58 C59 1.516(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C49 C51 1.520(5) . ?
C49 C50 1.532(5) . ?
C49 H49 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C62 C63 1.505(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C61 C60 1.512(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N5 U1 N6 167.13(12) . . ?
N5 U1 N4 96.75(12) . . ?
N6 U1 N4 96.11(12) . . ?
N5 U1 N2 85.91(11) . . ?
N6 U1 N2 88.63(11) . . ?
N4 U1 N2 118.04(11) . . ?
N5 U1 N3 85.87(11) . . ?
N6 U1 N3 87.69(10) . . ?
N4 U1 N3 117.20(11) . . ?
N2 U1 N3 124.72(9) . . ?
N5 U1 N1 83.32(10) . . ?
N6 U1 N1 83.81(10) . . ?
N4 U1 N1 179.64(12) . . ?
N2 U1 N1 62.31(9) . . ?
N3 U1 N1 62.45(9) . . ?
C62 O1 C65 108.1(4) . . ?
C1 N1 C5 119.1(3) . . ?
C1 N1 U1 120.5(2) . . ?
C5 N1 U1 120.4(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C17 N2 C19 119.0(3) . . ?
C17 N2 U1 123.8(2) . . ?
C19 N2 U1 117.2(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C6 N3 C8 119.5(3) . . ?
C6 N3 U1 123.4(2) . . ?
C8 N3 U1 117.1(2) . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C52 N4 U1 177.6(3) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 116.3(3) . . ?
C4 C5 C6 122.0(3) . . ?
C28 N5 U1 169.2(2) . . ?
N3 C6 C5 117.2(3) . . ?
N3 C6 C7 124.8(3) . . ?
C5 C6 C7 118.0(3) . . ?
C40 N6 U1 171.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C65 C64 107.5(4) . . ?
O1 C65 H65A 110.2 . . ?
C64 C65 H65A 110.2 . . ?
O1 C65 H65B 110.2 . . ?
C64 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C63 C64 C65 103.8(4) . . ?
C63 C64 H64A 111.0 . . ?
C65 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
C65 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
C9 C8 C13 121.6(3) . . ?
C9 C8 N3 119.3(3) . . ?
C13 C8 N3 119.1(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C14 119.7(3) . . ?
C8 C9 C14 121.9(3) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 C16 121.4(4) . . ?
C10 C11 C16 120.6(4) . . ?
C11 C12 C13 122.7(4) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C8 117.6(4) . . ?
C12 C13 C15 120.2(3) . . ?
C8 C13 C15 122.2(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C1 116.5(3) . . ?
N2 C17 C18 125.1(3) . . ?
C1 C17 C18 118.3(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C19 117.6(4) . . ?
C21 C20 C25 119.8(4) . . ?
C19 C20 C25 122.5(3) . . ?
C23 C24 C19 117.5(3) . . ?
C23 C24 C27 120.8(3) . . ?
C19 C24 C27 121.6(3) . . ?
C20 C19 C24 122.1(3) . . ?
C20 C19 N2 120.2(3) . . ?
C24 C19 N2 117.8(3) . . ?
C22 C21 C20 122.4(4) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 118.0(4) . . ?
C21 C22 C26 120.4(4) . . ?
C23 C22 C26 121.5(4) . . ?
C22 C23 C24 122.4(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C28 C33 120.7(3) . . ?
N5 C28 C29 120.3(3) . . ?
C33 C28 C29 118.9(3) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 C34 119.9(3) . . ?
C28 C29 C34 120.4(3) . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 121.6(4) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 119.0(3) . . ?
C32 C33 C37 120.2(3) . . ?
C28 C33 C37 120.8(3) . . ?
C29 C34 C35 113.1(3) . . ?
C29 C34 C36 111.1(3) . . ?
C35 C34 C36 110.4(3) . . ?
C29 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 111.6(3) . . ?
C38 C37 C39 111.5(4) . . ?
C33 C37 C39 111.9(3) . . ?
C38 C37 H37 107.2 . . ?
C33 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C56 C57 C52 119.4(4) . . ?
C56 C57 C60 122.1(4) . . ?
C52 C57 C60 118.5(3) . . ?
C42 C41 C40 118.9(3) . . ?
C42 C41 C46 120.7(3) . . ?
C40 C41 C46 120.4(3) . . ?
N6 C40 C41 120.7(3) . . ?
N6 C40 C45 120.7(3) . . ?
C41 C40 C45 118.6(3) . . ?
C57 C56 C55 121.5(4) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C43 C42 C41 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C44 C43 C42 118.9(3) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C55 C54 C53 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C54 C53 C52 119.5(4) . . ?
C54 C53 C58 121.6(4) . . ?
C52 C53 C58 118.9(3) . . ?
C44 C45 C40 119.6(3) . . ?
C44 C45 C49 120.6(3) . . ?
C40 C45 C49 119.8(3) . . ?
C41 C46 C48 111.5(3) . . ?
C41 C46 C47 113.0(3) . . ?
C48 C46 C47 110.6(3) . . ?
C41 C46 H46 107.1 . . ?
C48 C46 H46 107.1 . . ?
C47 C46 H46 107.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C58 C59 115.9(3) . . ?
C53 C58 H58A 108.3 . . ?
C59 C58 H58A 108.3 . . ?
C53 C58 H58B 108.3 . . ?
C59 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C45 C49 C51 110.2(3) . . ?
C45 C49 C50 113.4(3) . . ?
C51 C49 C50 110.9(3) . . ?
C45 C49 H49 107.3 . . ?
C51 C49 H49 107.3 . . ?
C50 C49 H49 107.3 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C62 C63 105.2(4) . . ?
O1 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
O1 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C60 C61 115.4(3) . . ?
C57 C60 H60A 108.4 . . ?
C61 C60 H60A 108.4 . . ?
C57 C60 H60B 108.4 . . ?
C61 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
C62 C63 C64 103.0(4) . . ?
C62 C63 H63A 111.2 . . ?
C64 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
C64 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
N4 C52 C57 120.3(3) . . ?
N4 C52 C53 120.7(3) . . ?
C57 C52 C53 118.9(3) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 C17 116.6(3) . . ?
C2 C1 C17 121.6(3) . . ?

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
C1 C2 C3 C4 -1.5(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C1 N1 C5 C4 -2.9(5) . . . . ?
U1 N1 C5 C4 177.8(3) . . . . ?
C1 N1 C5 C6 174.7(3) . . . . ?
U1 N1 C5 C6 -4.5(4) . . . . ?
C3 C4 C5 N1 3.2(6) . . . . ?
C3 C4 C5 C6 -174.3(3) . . . . ?
C8 N3 C6 C5 -177.6(3) . . . . ?
U1 N3 C6 C5 3.0(4) . . . . ?
C8 N3 C6 C7 1.0(6) . . . . ?
U1 N3 C6 C7 -178.3(3) . . . . ?
N1 C5 C6 N3 1.0(5) . . . . ?
C4 C5 C6 N3 178.7(3) . . . . ?
N1 C5 C6 C7 -177.7(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C62 O1 C65 C64 -18.6(6) . . . . ?
O1 C65 C64 C63 -3.8(6) . . . . ?
C6 N3 C8 C9 -93.3(4) . . . . ?
U1 N3 C8 C9 86.0(3) . . . . ?
C6 N3 C8 C13 88.5(4) . . . . ?
U1 N3 C8 C13 -92.2(3) . . . . ?
C13 C8 C9 C10 0.8(5) . . . . ?
N3 C8 C9 C10 -177.3(3) . . . . ?
C13 C8 C9 C14 -178.1(4) . . . . ?
N3 C8 C9 C14 3.8(5) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C14 C9 C10 C11 -179.8(4) . . . . ?
C9 C10 C11 C12 -2.0(6) . . . . ?
C9 C10 C11 C16 178.7(4) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C16 C11 C12 C13 -179.8(4) . . . . ?
C11 C12 C13 C8 1.0(6) . . . . ?
C11 C12 C13 C15 -177.2(4) . . . . ?
C9 C8 C13 C12 -1.9(5) . . . . ?
N3 C8 C13 C12 176.2(3) . . . . ?
C9 C8 C13 C15 176.3(3) . . . . ?
N3 C8 C13 C15 -5.6(5) . . . . ?
C19 N2 C17 C1 -175.4(3) . . . . ?
U1 N2 C17 C1 6.1(4) . . . . ?
C19 N2 C17 C18 5.1(5) . . . . ?
U1 N2 C17 C18 -173.4(3) . . . . ?
C21 C20 C19 C24 0.6(5) . . . . ?
C25 C20 C19 C24 -175.6(4) . . . . ?
C21 C20 C19 N2 -179.2(3) . . . . ?
C25 C20 C19 N2 4.6(5) . . . . ?
C23 C24 C19 C20 -1.0(5) . . . . ?
C27 C24 C19 C20 174.9(3) . . . . ?
C23 C24 C19 N2 178.8(3) . . . . ?
C27 C24 C19 N2 -5.3(5) . . . . ?
C17 N2 C19 C20 -94.5(4) . . . . ?
U1 N2 C19 C20 84.1(3) . . . . ?
C17 N2 C19 C24 85.7(4) . . . . ?
U1 N2 C19 C24 -95.7(3) . . . . ?
C19 C20 C21 C22 -0.9(6) . . . . ?
C25 C20 C21 C22 175.5(4) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C20 C21 C22 C26 -176.1(4) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C26 C22 C23 C24 175.7(4) . . . . ?
C19 C24 C23 C22 1.6(6) . . . . ?
C27 C24 C23 C22 -174.3(4) . . . . ?
U1 N5 C28 C33 -44.6(14) . . . . ?
U1 N5 C28 C29 132.0(12) . . . . ?
N5 C28 C29 C30 -169.2(3) . . . . ?
C33 C28 C29 C30 7.5(5) . . . . ?
N5 C28 C29 C34 11.2(5) . . . . ?
C33 C28 C29 C34 -172.1(3) . . . . ?
C28 C29 C30 C31 -1.8(6) . . . . ?
C34 C29 C30 C31 177.8(4) . . . . ?
C29 C30 C31 C32 -3.8(6) . . . . ?
C30 C31 C32 C33 3.5(6) . . . . ?
C31 C32 C33 C28 2.2(6) . . . . ?
C31 C32 C33 C37 179.9(4) . . . . ?
N5 C28 C33 C32 169.0(3) . . . . ?
C29 C28 C33 C32 -7.7(5) . . . . ?
N5 C28 C33 C37 -8.7(5) . . . . ?
C29 C28 C33 C37 174.6(3) . . . . ?
C30 C29 C34 C35 54.3(5) . . . . ?
C28 C29 C34 C35 -126.1(4) . . . . ?
C30 C29 C34 C36 -70.4(5) . . . . ?
C28 C29 C34 C36 109.2(4) . . . . ?
C32 C33 C37 C38 -68.0(5) . . . . ?
C28 C33 C37 C38 109.7(4) . . . . ?
C32 C33 C37 C39 57.8(5) . . . . ?
C28 C33 C37 C39 -124.6(4) . . . . ?
C42 C41 C40 N6 174.1(3) . . . . ?
C46 C41 C40 N6 -5.3(5) . . . . ?
C42 C41 C40 C45 -7.8(5) . . . . ?
C46 C41 C40 C45 172.8(3) . . . . ?
C52 C57 C56 C55 0.1(6) . . . . ?
C60 C57 C56 C55 179.6(4) . . . . ?
C40 C41 C42 C43 4.7(6) . . . . ?
C46 C41 C42 C43 -175.8(4) . . . . ?
C57 C56 C55 C54 -0.6(6) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
C56 C55 C54 C53 0.1(6) . . . . ?
C42 C43 C44 C45 -1.7(6) . . . . ?
C55 C54 C53 C52 0.9(6) . . . . ?
C55 C54 C53 C58 -178.8(4) . . . . ?
C43 C44 C45 C40 -1.5(6) . . . . ?
C43 C44 C45 C49 -178.1(4) . . . . ?
N6 C40 C45 C44 -175.6(3) . . . . ?
C41 C40 C45 C44 6.2(5) . . . . ?
N6 C40 C45 C49 1.0(5) . . . . ?
C41 C40 C45 C49 -177.2(3) . . . . ?
C42 C41 C46 C48 -81.3(4) . . . . ?
C40 C41 C46 C48 98.1(4) . . . . ?
C42 C41 C46 C47 44.0(5) . . . . ?
C40 C41 C46 C47 -136.6(4) . . . . ?
C54 C53 C58 C59 11.3(5) . . . . ?
C52 C53 C58 C59 -168.4(4) . . . . ?
C44 C45 C49 C51 81.7(4) . . . . ?
C40 C45 C49 C51 -94.9(4) . . . . ?
C44 C45 C49 C50 -43.4(5) . . . . ?
C40 C45 C49 C50 140.0(3) . . . . ?
C65 O1 C62 C63 33.6(6) . . . . ?
C56 C57 C60 C61 5.6(6) . . . . ?
C52 C57 C60 C61 -174.8(4) . . . . ?
O1 C62 C63 C64 -34.8(6) . . . . ?
C65 C64 C63 C62 22.7(6) . . . . ?
C56 C57 C52 N4 179.3(3) . . . . ?
C60 C57 C52 N4 -0.3(5) . . . . ?
C56 C57 C52 C53 0.9(5) . . . . ?
C60 C57 C52 C53 -178.6(3) . . . . ?
C54 C53 C52 N4 -179.7(3) . . . . ?
C58 C53 C52 N4 0.0(5) . . . . ?
C54 C53 C52 C57 -1.4(5) . . . . ?
C58 C53 C52 C57 178.3(3) . . . . ?
C5 N1 C1 C2 0.4(5) . . . . ?
U1 N1 C1 C2 179.6(3) . . . . ?
C5 N1 C1 C17 179.9(3) . . . . ?
U1 N1 C1 C17 -0.9(4) . . . . ?
C3 C2 C1 N1 1.8(5) . . . . ?
C3 C2 C1 C17 -177.6(3) . . . . ?
N2 C17 C1 N1 -3.3(5) . . . . ?
C18 C17 C1 N1 176.3(3) . . . . ?
N2 C17 C1 C2 176.2(3) . . . . ?
C18 C17 C1 C2 -4.2(5) . . . . ?

_refine_diff_density_max         1.666
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.106


