# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_cc398
_database_code_depnum_ccdc_archive 'CCDC 1539156'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 Co N6 O4 U'
_chemical_formula_weight         1083.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   26.5567(6)
_cell_length_b                   11.9483(2)
_cell_length_c                   26.6871(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1024(16)
_cell_angle_gamma                90.00
_cell_volume                     8466.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6646
_cell_measurement_theta_min      3.3948
_cell_measurement_theta_max      32.3590

_exptl_crystal_description       Needle
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4248
_exptl_absorpt_coefficient_mu    4.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2954
_exptl_absorpt_correction_T_max  0.6949
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25630
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         30.51
_reflns_number_total             12885
_reflns_number_gt                10215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000  120.0000 33

;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0223P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12885
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.901746(4) 0.676461(10) 0.127402(4) 0.02054(4) Uani 1 1 d . . .
Co1 Co 0.885154(16) 0.91311(4) 0.088213(15) 0.02156(9) Uani 1 1 d . . .
O1 O 0.96469(8) 0.5527(2) 0.11862(8) 0.0274(5) Uani 1 1 d . . .
O2 O 0.87338(9) 0.66889(19) 0.20451(8) 0.0302(5) Uani 1 1 d . . .
N1 N 0.98189(10) 0.7441(2) 0.17278(9) 0.0234(6) Uani 1 1 d . . .
N2 N 0.89535(9) 0.8717(2) 0.15749(9) 0.0208(5) Uani 1 1 d . . .
C1 C 0.99827(12) 0.5033(3) 0.14839(12) 0.0249(7) Uani 1 1 d . . .
C2 C 1.01231(13) 0.3927(3) 0.14075(15) 0.0328(8) Uani 1 1 d . . .
H2 H 0.9978(14) 0.360(3) 0.1154(14) 0.036(11) Uiso 1 1 d . . .
C3 C 1.04725(14) 0.3407(3) 0.17230(17) 0.0370(9) Uani 1 1 d . . .
H3 H 1.0558(12) 0.267(3) 0.1651(12) 0.029(10) Uiso 1 1 d . . .
C4 C 1.06820(14) 0.3968(4) 0.21263(16) 0.0378(9) Uani 1 1 d . . .
H4 H 1.0918(15) 0.362(3) 0.2346(14) 0.045(12) Uiso 1 1 d . . .
C5 C 1.05661(13) 0.5067(4) 0.21995(13) 0.0315(8) Uani 1 1 d . . .
H5 H 1.0706(10) 0.542(3) 0.2427(11) 0.006(7) Uiso 1 1 d . . .
C6 C 1.02242(12) 0.5635(3) 0.18768(12) 0.0258(7) Uani 1 1 d . . .
C7 C 1.01608(12) 0.6815(3) 0.19423(11) 0.0256(7) Uani 1 1 d . . .
H7 H 1.0414(12) 0.714(3) 0.2168(12) 0.021(9) Uiso 1 1 d . . .
C8 C 0.98583(12) 0.8624(3) 0.17851(11) 0.0235(7) Uani 1 1 d . . .
C9 C 1.03220(13) 0.9162(3) 0.18689(12) 0.0279(7) Uani 1 1 d . . .
H9 H 1.0643(12) 0.872(3) 0.1899(12) 0.023(9) Uiso 1 1 d . . .
C10 C 1.03411(14) 1.0307(4) 0.19307(13) 0.0342(8) Uani 1 1 d . . .
H10 H 1.0677(13) 1.064(3) 0.2002(12) 0.033(10) Uiso 1 1 d . . .
C11 C 0.99016(15) 1.0931(3) 0.18953(14) 0.0334(8) Uani 1 1 d . . .
H11 H 0.9891(13) 1.166(3) 0.1943(13) 0.026(10) Uiso 1 1 d . . .
C12 C 0.94524(13) 1.0418(3) 0.17850(12) 0.0262(7) Uani 1 1 d . . .
H12 H 0.9178(12) 1.084(3) 0.1749(11) 0.019(9) Uiso 1 1 d . . .
C13 C 0.94141(12) 0.9264(3) 0.17250(11) 0.0228(7) Uani 1 1 d . . .
C14 C 0.85154(12) 0.9124(3) 0.18744(11) 0.0210(6) Uani 1 1 d . . .
H14 H 0.8583(10) 0.987(2) 0.1961(10) 0.003(7) Uiso 1 1 d . . .
C15 C 0.84352(12) 0.8465(3) 0.23508(11) 0.0237(7) Uani 1 1 d . . .
C16 C 0.82484(13) 0.9059(3) 0.27633(12) 0.0276(7) Uani 1 1 d . . .
H16 H 0.8191(12) 0.979(3) 0.2719(12) 0.020(9) Uiso 1 1 d . . .
C17 C 0.81589(14) 0.8546(3) 0.32143(13) 0.0339(9) Uani 1 1 d . . .
H17 H 0.8066(13) 0.892(3) 0.3473(13) 0.033(10) Uiso 1 1 d . . .
C18 C 0.82511(14) 0.7428(4) 0.32692(14) 0.0363(9) Uani 1 1 d . . .
H18 H 0.8173(13) 0.708(3) 0.3564(14) 0.036(11) Uiso 1 1 d . . .
C19 C 0.84352(14) 0.6820(3) 0.28739(13) 0.0324(8) Uani 1 1 d . . .
H19 H 0.8488(13) 0.610(3) 0.2913(13) 0.029(10) Uiso 1 1 d . . .
C20 C 0.85390(12) 0.7320(3) 0.24100(11) 0.0251(7) Uani 1 1 d . . .
O21 O 0.93995(8) 0.82345(19) 0.07261(8) 0.0245(5) Uani 1 1 d . . .
O22 O 0.82396(8) 0.70995(19) 0.10940(8) 0.0267(5) Uani 1 1 d . . .
N21 N 0.87118(10) 0.9621(2) 0.02330(9) 0.0234(6) Uani 1 1 d . . .
N22 N 0.82446(10) 0.9646(2) 0.10490(9) 0.0233(6) Uani 1 1 d . . .
C21 C 0.96629(12) 0.8309(3) 0.03015(11) 0.0240(7) Uani 1 1 d . . .
C22 C 1.01282(13) 0.7770(3) 0.02864(13) 0.0287(7) Uani 1 1 d . . .
H22 H 1.0237(14) 0.738(4) 0.0549(14) 0.046(12) Uiso 1 1 d . . .
C23 C 1.04268(15) 0.7848(3) -0.01286(14) 0.0344(9) Uani 1 1 d . . .
H23 H 1.0730(14) 0.753(3) -0.0139(13) 0.037(11) Uiso 1 1 d . . .
C24 C 1.02594(15) 0.8447(3) -0.05444(14) 0.0352(9) Uani 1 1 d . . .
H24 H 1.0476(14) 0.851(3) -0.0808(14) 0.040(11) Uiso 1 1 d . . .
C25 C 0.98034(14) 0.8963(3) -0.05409(12) 0.0317(8) Uani 1 1 d . . .
H25 H 0.9683(13) 0.942(3) -0.0816(13) 0.033(10) Uiso 1 1 d . . .
C26 C 0.94862(13) 0.8924(3) -0.01167(12) 0.0278(7) Uani 1 1 d . . .
C27 C 0.90100(13) 0.9502(3) -0.01440(12) 0.0282(7) Uani 1 1 d . . .
H27 H 0.8924(11) 0.979(3) -0.0469(12) 0.025(9) Uiso 1 1 d . . .
C28 C 0.82258(13) 1.0142(3) 0.02001(12) 0.0262(7) Uani 1 1 d . . .
C29 C 0.80073(15) 1.0633(3) -0.02209(14) 0.0347(9) Uani 1 1 d . . .
H29 H 0.8154(12) 1.069(3) -0.0490(13) 0.025(10) Uiso 1 1 d . . .
C30 C 0.75246(16) 1.1057(4) -0.02014(15) 0.0429(10) Uani 1 1 d . . .
H30 H 0.7370(15) 1.137(3) -0.0479(15) 0.049(12) Uiso 1 1 d . . .
C31 C 0.72602(15) 1.0996(3) 0.02369(15) 0.0398(9) Uani 1 1 d . . .
H31 H 0.6923(13) 1.132(3) 0.0250(12) 0.024(9) Uiso 1 1 d . . .
C32 C 0.74742(14) 1.0510(3) 0.06648(14) 0.0310(8) Uani 1 1 d . . .
H32 H 0.7319(12) 1.046(3) 0.0932(12) 0.020(9) Uiso 1 1 d . . .
C33 C 0.79686(12) 1.0090(3) 0.06558(12) 0.0245(7) Uani 1 1 d . . .
C34 C 0.80379(12) 0.9290(3) 0.15294(11) 0.0221(6) Uani 1 1 d . . .
H34 H 0.7854(12) 0.989(3) 0.1676(13) 0.034(10) Uiso 1 1 d . . .
C35 C 0.76643(12) 0.8326(3) 0.14974(11) 0.0233(6) Uani 1 1 d . . .
C36 C 0.71912(13) 0.8438(3) 0.17062(13) 0.0283(8) Uani 1 1 d . . .
H36 H 0.7107(11) 0.907(3) 0.1861(11) 0.015(8) Uiso 1 1 d . . .
C37 C 0.68336(13) 0.7593(3) 0.16879(13) 0.0325(8) Uani 1 1 d . . .
H37 H 0.6536(13) 0.769(3) 0.1822(13) 0.033(10) Uiso 1 1 d . . .
C38 C 0.69463(14) 0.6617(3) 0.14471(14) 0.0327(8) Uani 1 1 d . . .
H38 H 0.6709(12) 0.613(3) 0.1405(12) 0.025(10) Uiso 1 1 d . . .
C39 C 0.74130(13) 0.6455(3) 0.12364(13) 0.0289(7) Uani 1 1 d . . .
H39 H 0.7491(12) 0.580(3) 0.1059(12) 0.024(9) Uiso 1 1 d . . .
C40 C 0.77774(12) 0.7296(3) 0.12723(11) 0.0232(7) Uani 1 1 d . . .
N41 N 0.86247(10) 0.4676(2) 0.13947(10) 0.0289(6) Uani 1 1 d . . .
C41 C 0.87320(15) 0.3834(3) 0.10845(15) 0.0342(8) Uani 1 1 d . . .
H41 H 0.8952(16) 0.397(4) 0.0846(17) 0.070(15) Uiso 1 1 d . . .
C42 C 0.85373(15) 0.2770(3) 0.11283(16) 0.0376(9) Uani 1 1 d . . .
H42 H 0.8664(15) 0.225(4) 0.0897(15) 0.050(12) Uiso 1 1 d . . .
C43 C 0.82198(15) 0.2551(4) 0.15173(15) 0.0375(9) Uani 1 1 d . . .
H43 H 0.8068(14) 0.187(3) 0.1556(14) 0.035(11) Uiso 1 1 d . . .
C44 C 0.81105(15) 0.3396(4) 0.18461(15) 0.0391(9) Uani 1 1 d . . .
H44 H 0.7893(15) 0.327(3) 0.2129(15) 0.052(12) Uiso 1 1 d . . .
C45 C 0.83154(14) 0.4447(3) 0.17710(14) 0.0344(8) Uani 1 1 d . . .
H45 H 0.8222(13) 0.499(3) 0.1957(13) 0.033(11) Uiso 1 1 d . . .
N42 N 0.89150(10) 0.6145(2) 0.03163(10) 0.0259(6) Uani 1 1 d . . .
C46 C 0.85401(14) 0.6581(3) 0.00357(13) 0.0324(8) Uani 1 1 d . . .
H46 H 0.8306(13) 0.703(3) 0.0191(13) 0.028(10) Uiso 1 1 d . . .
C47 C 0.84810(15) 0.6381(4) -0.04732(13) 0.0356(9) Uani 1 1 d . . .
H47 H 0.8207(14) 0.666(3) -0.0643(14) 0.037(11) Uiso 1 1 d . . .
C48 C 0.88223(14) 0.5696(4) -0.07029(14) 0.0402(10) Uani 1 1 d . . .
H48 H 0.8790(13) 0.555(3) -0.1059(14) 0.045(11) Uiso 1 1 d . . .
C49 C 0.92105(15) 0.5241(4) -0.04196(13) 0.0378(9) Uani 1 1 d . . .
H49 H 0.9448(13) 0.480(3) -0.0554(13) 0.038(11) Uiso 1 1 d . . .
C50 C 0.92450(13) 0.5489(3) 0.00857(13) 0.0305(8) Uani 1 1 d . . .
H50 H 0.9494(12) 0.527(3) 0.0291(12) 0.023(9) Uiso 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 O22 2.150(2) . ?
U1 O2 2.207(2) . ?
U1 O1 2.247(2) . ?
U1 N2 2.474(3) . ?
U1 O21 2.512(2) . ?
U1 N1 2.559(3) . ?
U1 N42 2.670(3) . ?
U1 N41 2.726(3) . ?
U1 Co1 3.0439(5) . ?
Co1 N22 1.790(3) . ?
Co1 O21 1.861(2) . ?
Co1 N21 1.859(3) . ?
Co1 N2 1.928(2) . ?
O1 C1 1.322(4) . ?
O2 C20 1.343(4) . ?
N1 C7 1.300(4) . ?
N1 C8 1.425(4) . ?
N2 C13 1.437(4) . ?
N2 C14 1.505(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.376(6) . ?
C4 C5 1.364(5) . ?
C5 C6 1.413(5) . ?
C6 C7 1.431(5) . ?
C8 C9 1.403(5) . ?
C8 C13 1.412(4) . ?
C9 C10 1.379(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.368(5) . ?
C12 C13 1.392(5) . ?
C14 C15 1.514(4) . ?
C14 C34 1.565(4) . ?
C15 C20 1.404(5) . ?
C15 C16 1.408(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.365(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.406(5) . ?
O21 C21 1.346(3) . ?
O22 C40 1.345(4) . ?
N21 C27 1.300(4) . ?
N21 C28 1.434(4) . ?
N22 C33 1.375(4) . ?
N22 C34 1.467(4) . ?
C21 C22 1.395(5) . ?
C21 C26 1.409(5) . ?
C22 C23 1.378(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.359(5) . ?
C25 C26 1.425(4) . ?
C26 C27 1.441(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.408(4) . ?
C29 C30 1.380(5) . ?
C30 C31 1.378(6) . ?
C31 C32 1.392(5) . ?
C32 C33 1.406(5) . ?
C34 C35 1.522(5) . ?
C35 C36 1.391(4) . ?
C35 C40 1.405(4) . ?
C36 C37 1.386(5) . ?
C37 C38 1.368(5) . ?
C38 C39 1.384(5) . ?
C39 C40 1.397(5) . ?
N41 C45 1.338(4) . ?
N41 C41 1.337(4) . ?
C41 C42 1.378(5) . ?
C42 C43 1.375(5) . ?
C43 C44 1.372(6) . ?
C44 C45 1.385(5) . ?
N42 C50 1.335(4) . ?
N42 C46 1.340(4) . ?
C46 C47 1.385(5) . ?
C47 C48 1.374(6) . ?
C48 C49 1.379(5) . ?
C49 C50 1.382(5) . ?

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
O22 U1 O2 82.66(9) . . ?
O22 U1 O1 144.37(8) . . ?
O2 U1 O1 109.77(8) . . ?
O22 U1 N2 79.94(8) . . ?
O2 U1 N2 73.10(8) . . ?
O1 U1 N2 135.24(8) . . ?
O22 U1 O21 97.87(8) . . ?
O2 U1 O21 136.09(8) . . ?
O1 U1 O21 95.15(8) . . ?
N2 U1 O21 63.93(7) . . ?
O22 U1 N1 146.51(9) . . ?
O2 U1 N1 82.38(8) . . ?
O1 U1 N1 69.11(8) . . ?
N2 U1 N1 67.08(9) . . ?
O21 U1 N1 73.34(8) . . ?
O22 U1 N42 75.98(8) . . ?
O2 U1 N42 148.32(9) . . ?
O1 U1 N42 77.30(8) . . ?
N2 U1 N42 124.45(9) . . ?
O21 U1 N42 70.81(8) . . ?
N1 U1 N42 127.52(8) . . ?
O22 U1 N41 80.13(9) . . ?
O2 U1 N41 73.38(8) . . ?
O1 U1 N41 72.37(8) . . ?
N2 U1 N41 142.75(8) . . ?
O21 U1 N41 150.29(8) . . ?
N1 U1 N41 123.33(9) . . ?
N42 U1 N41 80.05(8) . . ?
O22 U1 Co1 67.55(6) . . ?
O2 U1 Co1 107.98(6) . . ?
O1 U1 Co1 132.72(6) . . ?
N2 U1 Co1 39.21(6) . . ?
O21 U1 Co1 37.61(5) . . ?
N1 U1 Co1 89.03(6) . . ?
N42 U1 Co1 85.25(6) . . ?
N41 U1 Co1 146.91(6) . . ?
N22 Co1 O21 164.95(12) . . ?
N22 Co1 N21 87.64(12) . . ?
O21 Co1 N21 96.65(11) . . ?
N22 Co1 N2 87.71(11) . . ?
O21 Co1 N2 88.34(10) . . ?
N21 Co1 N2 174.95(12) . . ?
N22 Co1 U1 111.04(9) . . ?
O21 Co1 U1 55.49(7) . . ?
N21 Co1 U1 129.63(9) . . ?
N2 Co1 U1 54.24(8) . . ?
C1 O1 U1 136.5(2) . . ?
C20 O2 U1 142.8(2) . . ?
C7 N1 C8 118.3(3) . . ?
C7 N1 U1 126.4(2) . . ?
C8 N1 U1 114.98(19) . . ?
C13 N2 C14 111.6(2) . . ?
C13 N2 Co1 104.71(18) . . ?
C14 N2 Co1 109.32(19) . . ?
C13 N2 U1 117.09(19) . . ?
C14 N2 U1 122.38(19) . . ?
Co1 N2 U1 86.55(9) . . ?
O1 C1 C2 121.1(3) . . ?
O1 C1 C6 120.6(3) . . ?
C2 C1 C6 118.2(3) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 120.8(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 121.3(4) . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 C7 122.6(3) . . ?
C5 C6 C7 118.3(3) . . ?
N1 C7 C6 126.5(3) . . ?
C9 C8 C13 119.9(3) . . ?
C9 C8 N1 122.3(3) . . ?
C13 C8 N1 117.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C11 C10 120.2(4) . . ?
C11 C12 C13 122.0(3) . . ?
C12 C13 C8 117.7(3) . . ?
C12 C13 N2 122.8(3) . . ?
C8 C13 N2 119.4(3) . . ?
N2 C14 C15 113.6(3) . . ?
N2 C14 C34 110.7(2) . . ?
C15 C14 C34 115.7(3) . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 C14 124.8(3) . . ?
C16 C15 C14 116.8(3) . . ?
C17 C16 C15 122.0(4) . . ?
C18 C17 C16 119.7(3) . . ?
C17 C18 C19 119.9(3) . . ?
C18 C19 C20 121.9(4) . . ?
O2 C20 C15 122.9(3) . . ?
O2 C20 C19 119.0(3) . . ?
C15 C20 C19 118.1(3) . . ?
C21 O21 Co1 124.9(2) . . ?
C21 O21 U1 139.4(2) . . ?
Co1 O21 U1 86.90(8) . . ?
C40 O22 U1 146.4(2) . . ?
C27 N21 C28 124.2(3) . . ?
C27 N21 Co1 124.9(2) . . ?
C28 N21 Co1 110.92(19) . . ?
C33 N22 C34 125.2(3) . . ?
C33 N22 Co1 114.3(2) . . ?
C34 N22 Co1 118.1(2) . . ?
O21 C21 C22 117.9(3) . . ?
O21 C21 C26 122.1(3) . . ?
C22 C21 C26 120.0(3) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 C24 119.8(4) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 122.1(3) . . ?
C21 C26 C25 117.0(3) . . ?
C21 C26 C27 124.6(3) . . ?
C25 C26 C27 118.4(3) . . ?
N21 C27 C26 124.1(3) . . ?
C29 C28 C33 121.1(3) . . ?
C29 C28 N21 126.6(3) . . ?
C33 C28 N21 112.3(3) . . ?
C30 C29 C28 120.0(4) . . ?
C31 C30 C29 120.1(4) . . ?
C30 C31 C32 120.8(4) . . ?
C31 C32 C33 120.1(3) . . ?
N22 C33 C32 127.5(3) . . ?
N22 C33 C28 114.6(3) . . ?
C32 C33 C28 117.9(3) . . ?
N22 C34 C35 115.2(3) . . ?
N22 C34 C14 103.8(2) . . ?
C35 C34 C14 117.2(3) . . ?
C36 C35 C40 117.3(3) . . ?
C36 C35 C34 119.8(3) . . ?
C40 C35 C34 122.9(3) . . ?
C37 C36 C35 122.6(3) . . ?
C38 C37 C36 118.8(3) . . ?
C37 C38 C39 121.0(4) . . ?
C38 C39 C40 119.8(3) . . ?
O22 C40 C39 119.1(3) . . ?
O22 C40 C35 120.5(3) . . ?
C39 C40 C35 120.4(3) . . ?
C45 N41 C41 116.9(3) . . ?
C45 N41 U1 121.2(2) . . ?
C41 N41 U1 121.9(2) . . ?
N41 C41 C42 123.8(3) . . ?
C43 C42 C41 118.4(4) . . ?
C44 C43 C42 118.9(4) . . ?
C43 C44 C45 119.1(4) . . ?
N41 C45 C44 122.9(4) . . ?
C50 N42 C46 117.2(3) . . ?
C50 N42 U1 123.3(2) . . ?
C46 N42 U1 119.2(2) . . ?
N42 C46 C47 123.4(4) . . ?
C48 C47 C46 118.5(4) . . ?
C47 C48 C49 118.9(4) . . ?
C48 C49 C50 119.0(4) . . ?
N42 C50 C49 123.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1539161'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6

# Beginning of Validation Reply Form
_vrf_PLAT976_shelx               
;
PROBLEM: ALERT: Check Calcd Residual Density  0.77A From   N8    
RESPONSE: The negative electron density found in the Fourier
difference density map close to N8 atom can not be due to a
missing hydrogen (as suggested by CHECKCIF/PLATON).
This hole located between N8 and U4, is essentially due to
the absorption effect of the very heavy metal.
;
# End of Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 Cl2 N4 O6 U2, C4 H8 O'
_chemical_formula_sum            'C52 H52 Cl2 N4 O7 U2'
_chemical_formula_weight         1391.93

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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.7350(5)
_cell_length_b                   19.9970(7)
_cell_length_c                   22.9587(9)
_cell_angle_alpha                76.376(3)
_cell_angle_beta                 77.185(3)
_cell_angle_gamma                78.707(3)
_cell_volume                     5046.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    17291
_cell_measurement_theta_min      4.0190
_cell_measurement_theta_max      75.0370

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    19.340
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 -14 0.0377
5 2 -8 0.0297
6 9 3 0.0387
6 -4 -6 0.0337
4 -9 3 0.0380
-6 4 6 0.0664
-2 9 -7 0.0270
-5 -10 0 0.0615
7 5 4 0.0436
-3 -10 -11 0.0550
1 -9 8 0.0557
1 12 -2 0.0323
0 0 14 0.0548
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  29.00   1.00    4.00    --  -42.20  37.00 -90.00   95
  2  ω   -113.00 -17.00   1.00    4.00    --  -42.20 -57.00 -30.00   96
  3  ω    -67.00  28.00   1.00    4.00    --  -42.20  57.00 120.00   95
  4  ω     35.00  63.00   1.00    4.00    --   42.20-125.00-180.00   28
  5  ω     47.00  83.00   1.00    4.00    --   42.20 -99.00-120.00   36
  6  ω     37.00 115.00   1.00   16.00    --  109.26 -61.00  90.00   78
  7  ω     76.00 111.00   1.00   16.00    --  109.26-111.00-150.00   35
  8  ω    113.00 178.00   1.00   16.00    --  109.26  49.00 -61.00   65
  9  ω     76.00 102.00   1.00   16.00    --  109.26 178.00 150.00   26
 10  ω     33.00 125.00   1.00   16.00    --  109.26 -30.00-150.00   92
 11  ω     50.00 134.00   1.00   16.00    --  109.26 -45.00 -30.00   84
 12  ω     58.00  86.00   1.00   16.00    --  109.26 178.00-180.00   28
 13  ω    112.00 139.00   1.00   16.00    --  109.26 178.00-180.00   27
 14  ω     33.00  66.00   1.00   16.00    --  109.26 -30.00  60.00   33
 15  ω     71.00 115.00   1.00   16.00    --  109.26-111.00  30.00   44
 16  ω     98.00 138.00   1.00   16.00    --  109.26 -30.00  60.00   40
 17  ω     27.00  74.00   1.00   16.00    --  109.26 -94.00-120.00   47
 18  ω     84.00 109.00   1.00   16.00    --  109.26 -94.00-120.00   25
 19  ω     37.00 141.00   1.00   16.00    --  109.26 -77.00-120.00  104
 20  ω     85.00 178.00   1.00   16.00    --  109.26  30.00  30.00   93
 21  ω     61.00 106.00   1.00   16.00    --  109.26-111.00 120.00   45
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            38801
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.908
_diffrn_reflns_theta_max         75.444
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20295
_reflns_number_gt                17233
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)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_number_reflns         20295
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.002
_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 0.35922(2) 0.07360(2) 0.19872(2) 0.01908(5) Uani 1 1 d . . . . .
U2 U 0.55215(2) -0.10407(2) 0.24015(2) 0.02260(5) Uani 1 1 d . . . . .
U3 U 0.70668(2) 0.49301(2) 0.33841(2) 0.02150(5) Uani 1 1 d . . . . .
U4 U 0.83551(2) 0.29700(2) 0.35969(2) 0.01948(5) Uani 1 1 d . . . . .
Cl1 Cl 0.24546(13) 0.10227(7) 0.10520(6) 0.0258(3) Uani 1 1 d . . . . .
Cl2 Cl 0.74600(17) -0.19595(8) 0.21898(9) 0.0426(4) Uani 1 1 d . . . . .
Cl3 Cl 0.62277(15) 0.61420(7) 0.37502(8) 0.0337(3) Uani 1 1 d . . . . .
Cl4 Cl 0.70634(13) 0.19653(7) 0.36965(8) 0.0302(3) Uani 1 1 d . . . . .
O1 O 0.5256(4) 0.1030(2) 0.14532(19) 0.0227(8) Uani 1 1 d . . . . .
O2 O 0.1899(4) 0.0867(2) 0.25829(19) 0.0241(8) Uani 1 1 d . . . . .
O3 O 0.6711(4) -0.0308(2) 0.2295(2) 0.0252(9) Uani 1 1 d . . . . .
O4 O 0.4508(4) -0.1861(2) 0.2539(2) 0.0318(10) Uani 1 1 d . . . . .
O5 O 0.3232(4) 0.2007(2) 0.1876(2) 0.0288(9) Uani 1 1 d . . . . .
O6 O 0.5759(4) -0.1401(2) 0.3476(2) 0.0295(10) Uani 1 1 d . . . . .
O7 O 0.7988(4) 0.4768(2) 0.4127(2) 0.0261(9) Uani 1 1 d . . . . .
O8 O 0.5852(4) 0.5196(2) 0.2768(2) 0.0270(9) Uani 1 1 d . . . . .
O9 O 0.7942(4) 0.3008(2) 0.45612(19) 0.0239(8) Uani 1 1 d . . . . .
O10 O 0.9371(4) 0.2704(2) 0.27562(19) 0.0248(8) Uani 1 1 d . . . . .
O11 O 0.8190(4) 0.5720(2) 0.2562(2) 0.0320(10) Uani 1 1 d . . . . .
O12 O 0.9750(4) 0.1996(2) 0.4022(2) 0.0273(9) Uani 1 1 d . . . . .
O13 O 0.5266(11) 0.6645(5) 0.0303(4) 0.092(3) Uani 1 1 d . . . . .
O14 O 0.1019(7) 0.5507(5) 0.0641(4) 0.080(2) Uani 1 1 d . . . . .
N1 N 0.4818(5) 0.0886(2) 0.2728(2) 0.0239(10) Uani 1 1 d . . . . .
N2 N 0.3742(5) -0.0209(2) 0.2878(2) 0.0217(10) Uani 1 1 d . . . . .
N3 N 0.6069(4) -0.0551(3) 0.1295(2) 0.0221(10) Uani 1 1 d . . . . .
N4 N 0.3863(5) -0.0515(3) 0.1872(2) 0.0218(10) Uani 1 1 d . . . . .
N5 N 0.5883(4) 0.4235(2) 0.4306(2) 0.0222(10) Uani 1 1 d . . . . .
N6 N 0.6649(5) 0.3822(3) 0.3259(2) 0.0225(10) Uani 1 1 d . . . . .
N7 N 0.9874(4) 0.3584(2) 0.3808(2) 0.0223(10) Uani 1 1 d . . . . .
N8 N 0.8691(4) 0.4073(2) 0.2900(2) 0.0210(10) Uani 1 1 d . . . . .
C1 C 0.5975(5) 0.1470(3) 0.1449(3) 0.0237(11) Uani 1 1 d . . . . .
C2 C 0.6499(6) 0.1849(3) 0.0895(3) 0.0299(13) Uani 1 1 d . . . . .
H2 H 0.633111 0.179110 0.052499 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7256(6) 0.2306(3) 0.0873(3) 0.0332(14) Uani 1 1 d . . . . .
H3 H 0.758971 0.256656 0.049261 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7532(6) 0.2384(3) 0.1414(4) 0.0334(15) Uani 1 1 d . . . . .
H4 H 0.805612 0.269644 0.139910 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7050(6) 0.2013(3) 0.1962(3) 0.0307(14) Uani 1 1 d . . . . .
H5 H 0.726804 0.205503 0.232513 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6230(5) 0.1565(3) 0.1997(3) 0.0260(12) Uani 1 1 d . . . . .
C7 C 0.5743(6) 0.1201(3) 0.2586(3) 0.0283(13) Uani 1 1 d . . . . .
H7 H 0.613587 0.118790 0.290971 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4467(6) 0.0547(3) 0.3343(3) 0.0249(12) Uani 1 1 d . . . . .
C9 C 0.4665(6) 0.0751(3) 0.3846(3) 0.0275(13) Uani 1 1 d . . . . .
H9 H 0.507405 0.113408 0.378959 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4270(7) 0.0400(3) 0.4425(3) 0.0326(14) Uani 1 1 d . . . . .
H10 H 0.442670 0.053306 0.476744 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3638(6) -0.0154(3) 0.4514(3) 0.0298(13) Uani 1 1 d . . . . .
H11 H 0.335475 -0.039074 0.491481 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3425(6) -0.0357(3) 0.4010(3) 0.0260(12) Uani 1 1 d . . . . .
H12 H 0.298687 -0.072751 0.407166 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3851(6) -0.0019(3) 0.3412(3) 0.0244(12) Uani 1 1 d . . . . .
C14 C 0.2764(5) -0.0591(3) 0.2934(3) 0.0217(11) Uani 1 1 d . . . . .
H14 H 0.292805 -0.105807 0.320266 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1540(5) -0.0246(3) 0.3183(3) 0.0194(11) Uani 1 1 d . . . . .
C16 C 0.0715(6) -0.0644(3) 0.3588(3) 0.0264(12) Uani 1 1 d . . . . .
H16 H 0.096634 -0.112094 0.374612 0.032 Uiso 1 1 calc R U . . .
C17 C -0.0455(6) -0.0357(3) 0.3761(3) 0.0283(13) Uani 1 1 d . . . . .
H17 H -0.099839 -0.063945 0.402552 0.034 Uiso 1 1 calc R U . . .
C18 C -0.0828(6) 0.0346(3) 0.3547(3) 0.0293(13) Uani 1 1 d . . . . .
H18 H -0.162566 0.054447 0.366886 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0037(6) 0.0756(3) 0.3155(3) 0.0275(13) Uani 1 1 d . . . . .
H19 H -0.029622 0.123405 0.300580 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1138(5) 0.0468(3) 0.2979(3) 0.0210(11) Uani 1 1 d . . . . .
C21 C 0.7651(6) -0.0084(3) 0.1916(3) 0.0245(12) Uani 1 1 d . . . . .
C22 C 0.8509(7) 0.0131(4) 0.2143(3) 0.0333(14) Uani 1 1 d . . . . .
H22 H 0.842934 0.009599 0.256942 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9461(6) 0.0391(4) 0.1753(4) 0.0350(15) Uani 1 1 d . . . . .
H23 H 1.003538 0.053037 0.191365 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9598(7) 0.0454(4) 0.1125(4) 0.0363(15) Uani 1 1 d . . . . .
H24 H 1.025633 0.064013 0.086040 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8780(6) 0.0246(4) 0.0892(3) 0.0336(14) Uani 1 1 d . . . . .
H25 H 0.887281 0.029208 0.046309 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7788(6) -0.0041(3) 0.1282(3) 0.0272(12) Uani 1 1 d . . . . .
C27 C 0.6961(6) -0.0242(3) 0.1004(3) 0.0267(12) Uani 1 1 d . . . . .
H27 H 0.707812 -0.014053 0.057144 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5277(5) -0.0677(3) 0.0962(3) 0.0216(11) Uani 1 1 d . . . . .
C29 C 0.5591(6) -0.0825(3) 0.0381(3) 0.0263(12) Uani 1 1 d . . . . .
H29 H 0.639160 -0.084494 0.017690 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4739(6) -0.0943(3) 0.0096(3) 0.0261(12) Uani 1 1 d . . . . .
H30 H 0.495309 -0.104217 -0.030198 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3575(6) -0.0916(3) 0.0400(3) 0.0259(12) Uani 1 1 d . . . . .
H31 H 0.299250 -0.099484 0.020546 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3244(6) -0.0775(3) 0.0980(3) 0.0243(12) Uani 1 1 d . . . . .
H32 H 0.243954 -0.075511 0.117743 0.029 Uiso 1 1 calc R U . . .
C33 C 0.4083(6) -0.0663(3) 0.1280(3) 0.0235(12) Uani 1 1 d . . . . .
C34 C 0.2750(6) -0.0703(3) 0.2274(3) 0.0239(12) Uani 1 1 d . . . . .
H34 H 0.207121 -0.037886 0.211638 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2559(7) -0.1447(3) 0.2323(3) 0.0315(15) Uani 1 1 d . . . . .
C36 C 0.1494(7) -0.1593(4) 0.2267(3) 0.0359(16) Uani 1 1 d . . . . .
H36 H 0.087100 -0.122124 0.218960 0.043 Uiso 1 1 calc R U . . .
C37 C 0.1312(9) -0.2271(5) 0.2322(4) 0.047(2) Uani 1 1 d . . . . .
H37 H 0.056919 -0.236310 0.228570 0.056 Uiso 1 1 calc R U . . .
C38 C 0.2220(9) -0.2809(4) 0.2428(3) 0.047(2) Uani 1 1 d . . . . .
H38 H 0.210505 -0.327346 0.245615 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3306(8) -0.2682(4) 0.2497(3) 0.0426(18) Uani 1 1 d . . . . .
H39 H 0.392673 -0.305638 0.257265 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3469(7) -0.1994(4) 0.2452(3) 0.0337(15) Uani 1 1 d . . . . .
C41 C 0.2944(7) 0.2407(4) 0.2358(4) 0.0367(16) Uani 1 1 d . . . . .
H41A H 0.330049 0.214986 0.271469 0.044 Uiso 1 1 calc R U . . .
H41B H 0.207732 0.251155 0.249030 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3452(13) 0.3053(5) 0.2079(6) 0.077(3) Uani 1 1 d . . . . .
H42A H 0.303425 0.343746 0.228634 0.092 Uiso 1 1 calc R U . . .
H42B H 0.430278 0.298358 0.209765 0.092 Uiso 1 1 calc R U . . .
C43 C 0.3278(16) 0.3199(5) 0.1449(6) 0.105(6) Uani 1 1 d . . . . .
H43A H 0.388087 0.347063 0.117723 0.126 Uiso 1 1 calc R U . . .
H43B H 0.248350 0.346585 0.141235 0.126 Uiso 1 1 calc R U . . .
C44 C 0.3402(7) 0.2495(3) 0.1288(3) 0.0371(16) Uani 1 1 d . . . . .
H44A H 0.279660 0.249060 0.105070 0.045 Uiso 1 1 calc R U . . .
H44B H 0.419560 0.237459 0.104584 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6533(7) -0.1107(4) 0.3747(4) 0.0378(16) Uani 1 1 d . . . . .
H45A H 0.607594 -0.072245 0.394489 0.045 Uiso 1 1 calc R U . . .
H45B H 0.718138 -0.092484 0.342886 0.045 Uiso 1 1 calc R U . . .
C46 C 0.7025(10) -0.1700(4) 0.4212(4) 0.053(2) Uani 1 1 d . . . . .
H46A H 0.652940 -0.170980 0.462310 0.064 Uiso 1 1 calc R U . . .
H46B H 0.784585 -0.166504 0.423128 0.064 Uiso 1 1 calc R U . . .
C47 C 0.6981(8) -0.2338(4) 0.3968(4) 0.047(2) Uani 1 1 d . . . . .
H47A H 0.763851 -0.240629 0.362285 0.056 Uiso 1 1 calc R U . . .
H47B H 0.699762 -0.276519 0.429044 0.056 Uiso 1 1 calc R U . . .
C48 C 0.5793(8) -0.2135(4) 0.3762(4) 0.0444(19) Uani 1 1 d . . . . .
H48A H 0.574166 -0.241267 0.346654 0.053 Uiso 1 1 calc R U . . .
H48B H 0.513482 -0.220364 0.411384 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7744(5) 0.4746(3) 0.4726(3) 0.0243(12) Uani 1 1 d . . . . .
C50 C 0.8510(6) 0.4982(3) 0.4998(3) 0.0301(13) Uani 1 1 d . . . . .
H50 H 0.916180 0.519067 0.475158 0.036 Uiso 1 1 calc R U . . .
C51 C 0.8317(6) 0.4910(4) 0.5619(3) 0.0319(14) Uani 1 1 d . . . . .
H51 H 0.884635 0.507093 0.579477 0.038 Uiso 1 1 calc R U . . .
C52 C 0.7371(7) 0.4609(3) 0.6001(3) 0.0328(14) Uani 1 1 d . . . . .
H52 H 0.725430 0.455885 0.643124 0.039 Uiso 1 1 calc R U . . .
C53 C 0.6602(6) 0.4385(3) 0.5729(3) 0.0307(13) Uani 1 1 d . . . . .
H53 H 0.595160 0.417772 0.597949 0.037 Uiso 1 1 calc R U . . .
C54 C 0.6762(6) 0.4456(3) 0.5104(3) 0.0259(12) Uani 1 1 d . . . . .
C55 C 0.5964(5) 0.4161(3) 0.4866(3) 0.0251(12) Uani 1 1 d . . . . .
H55 H 0.544629 0.388399 0.515841 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5141(5) 0.3846(3) 0.4147(3) 0.0221(11) Uani 1 1 d . . . . .
C57 C 0.4116(6) 0.3643(3) 0.4530(3) 0.0282(13) Uani 1 1 d . . . . .
H57 H 0.385024 0.378301 0.491169 0.034 Uiso 1 1 calc R U . . .
C58 C 0.3483(6) 0.3230(4) 0.4346(3) 0.0293(13) Uani 1 1 d . . . . .
H58 H 0.279789 0.307362 0.460950 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3854(6) 0.3050(3) 0.3783(3) 0.0275(13) Uani 1 1 d . . . . .
H59 H 0.341173 0.277252 0.366191 0.033 Uiso 1 1 calc R U . . .
C60 C 0.4856(5) 0.3262(3) 0.3388(3) 0.0238(11) Uani 1 1 d . . . . .
H60 H 0.507876 0.314799 0.299522 0.029 Uiso 1 1 calc R U . . .
C61 C 0.5541(5) 0.3651(3) 0.3579(3) 0.0203(11) Uani 1 1 d . . . . .
C62 C 0.6958(5) 0.3823(3) 0.2594(3) 0.0219(11) Uani 1 1 d . . . . .
H62 H 0.703851 0.333486 0.253568 0.026 Uiso 1 1 calc R U . . .
C63 C 0.6076(5) 0.4284(3) 0.2219(3) 0.0231(11) Uani 1 1 d . . . . .
C64 C 0.5821(5) 0.4064(3) 0.1735(3) 0.0266(12) Uani 1 1 d . . . . .
H64 H 0.613595 0.360852 0.166589 0.032 Uiso 1 1 calc R U . . .
C65 C 0.5102(6) 0.4515(4) 0.1349(3) 0.0324(14) Uani 1 1 d . . . . .
H65 H 0.494233 0.436413 0.101662 0.039 Uiso 1 1 calc R U . . .
C66 C 0.4621(6) 0.5178(3) 0.1449(3) 0.0315(14) Uani 1 1 d . . . . .
H66 H 0.413453 0.548027 0.118628 0.038 Uiso 1 1 calc R U . . .
C67 C 0.4854(6) 0.5398(3) 0.1935(3) 0.0297(13) Uani 1 1 d . . . . .
H67 H 0.451355 0.584895 0.200795 0.036 Uiso 1 1 calc R U . . .
C68 C 0.5588(6) 0.4959(3) 0.2317(3) 0.0273(13) Uani 1 1 d . . . . .
C69 C 0.8516(5) 0.2938(3) 0.5015(3) 0.0223(11) Uani 1 1 d . . . . .
C70 C 0.8025(6) 0.2630(3) 0.5604(3) 0.0270(12) Uani 1 1 d . . . . .
H70 H 0.728878 0.246690 0.567443 0.032 Uiso 1 1 calc R U . . .
C71 C 0.8595(7) 0.2557(3) 0.6089(3) 0.0303(13) Uani 1 1 d . . . . .
H71 H 0.824794 0.234440 0.648728 0.036 Uiso 1 1 calc R U . . .
C72 C 0.9685(6) 0.2797(3) 0.5995(3) 0.0293(13) Uani 1 1 d . . . . .
H72 H 1.008634 0.273678 0.632445 0.035 Uiso 1 1 calc R U . . .
C73 C 1.0161(6) 0.3120(3) 0.5418(3) 0.0275(12) Uani 1 1 d . . . . .
H73 H 1.087876 0.330055 0.535551 0.033 Uiso 1 1 calc R U . . .
C74 C 0.9606(5) 0.3188(3) 0.4915(3) 0.0218(11) Uani 1 1 d . . . . .
C75 C 1.0144(5) 0.3559(3) 0.4332(3) 0.0245(12) Uani 1 1 d . . . . .
H75 H 1.075449 0.380944 0.433172 0.029 Uiso 1 1 calc R U . . .
C76 C 1.0482(5) 0.4009(3) 0.3267(3) 0.0232(11) Uani 1 1 d . . . . .
C77 C 1.1579(5) 0.4190(3) 0.3221(3) 0.0249(12) Uani 1 1 d . . . . .
H77 H 1.197128 0.404930 0.356053 0.030 Uiso 1 1 calc R U . . .
C78 C 1.2115(6) 0.4582(3) 0.2675(3) 0.0276(13) Uani 1 1 d . . . . .
H78 H 1.286647 0.471313 0.264177 0.033 Uiso 1 1 calc R U . . .
C79 C 1.1532(6) 0.4774(3) 0.2186(3) 0.0268(12) Uani 1 1 d . . . . .
H79 H 1.189911 0.502818 0.181000 0.032 Uiso 1 1 calc R U . . .
C80 C 1.0425(6) 0.4603(3) 0.2232(3) 0.0270(13) Uani 1 1 d . . . . .
H80 H 1.004806 0.473763 0.188766 0.032 Uiso 1 1 calc R U . . .
C81 C 0.9849(5) 0.4233(3) 0.2783(3) 0.0222(11) Uani 1 1 d . . . . .
C82 C 0.8212(5) 0.4082(3) 0.2354(3) 0.0211(11) Uani 1 1 d . . . . .
H82 H 0.808463 0.457433 0.212566 0.025 Uiso 1 1 calc R U . . .
C83 C 0.9005(5) 0.3636(3) 0.1917(3) 0.0205(11) Uani 1 1 d . . . . .
C84 C 0.9179(6) 0.3882(3) 0.1294(3) 0.0262(12) Uani 1 1 d . . . . .
H84 H 0.881385 0.433572 0.113494 0.031 Uiso 1 1 calc R U . . .
C85 C 0.9883(6) 0.3471(4) 0.0897(3) 0.0283(13) Uani 1 1 d . . . . .
H85 H 1.000503 0.364805 0.046913 0.034 Uiso 1 1 calc R U . . .
C86 C 1.0404(6) 0.2805(3) 0.1126(3) 0.0272(12) Uani 1 1 d . . . . .
H86 H 1.087473 0.252271 0.085457 0.033 Uiso 1 1 calc R U . . .
C87 C 1.0241(5) 0.2550(3) 0.1751(3) 0.0277(13) Uani 1 1 d . . . . .
H87 H 1.060977 0.209488 0.190531 0.033 Uiso 1 1 calc R U . . .
C88 C 0.9537(6) 0.2957(3) 0.2157(3) 0.0232(11) Uani 1 1 d . . . . .
C89 C 0.7707(7) 0.6182(4) 0.2053(4) 0.0436(18) Uani 1 1 d . . . . .
H89A H 0.713571 0.657428 0.218905 0.052 Uiso 1 1 calc R U . . .
H89B H 0.730677 0.592676 0.185620 0.052 Uiso 1 1 calc R U . . .
C90 C 0.8778(8) 0.6439(4) 0.1620(4) 0.051(2) Uani 1 1 d . . . . .
H90A H 0.915758 0.611281 0.134432 0.061 Uiso 1 1 calc R U . . .
H90B H 0.856176 0.690550 0.137266 0.061 Uiso 1 1 calc R U . . .
C91 C 0.9583(8) 0.6466(4) 0.2042(5) 0.052(2) Uani 1 1 d . . . . .
H91A H 0.961356 0.695422 0.205163 0.063 Uiso 1 1 calc R U . . .
H91B H 1.039426 0.623662 0.190485 0.063 Uiso 1 1 calc R U . . .
C92 C 0.9062(7) 0.6084(4) 0.2666(4) 0.0440(18) Uani 1 1 d . . . . .
H92A H 0.968241 0.575007 0.285614 0.053 Uiso 1 1 calc R U . . .
H92B H 0.868328 0.641616 0.293673 0.053 Uiso 1 1 calc R U . . .
C93 C 1.1030(6) 0.1901(4) 0.3794(3) 0.0326(14) Uani 1 1 d . . . . .
H93A H 1.133677 0.234947 0.370274 0.039 Uiso 1 1 calc R U . . .
H93B H 1.122430 0.170628 0.341913 0.039 Uiso 1 1 calc R U . . .
C94 C 1.1544(7) 0.1399(4) 0.4305(4) 0.0465(19) Uani 1 1 d . . . . .
H94A H 1.162307 0.164062 0.462073 0.056 Uiso 1 1 calc R U . . .
H94B H 1.232623 0.114639 0.415168 0.056 Uiso 1 1 calc R U . . .
C95 C 1.0630(8) 0.0910(4) 0.4550(3) 0.0405(17) Uani 1 1 d . . . . .
H95A H 1.072309 0.056484 0.429043 0.049 Uiso 1 1 calc R U . . .
H95B H 1.068070 0.066229 0.497344 0.049 Uiso 1 1 calc R U . . .
C96 C 0.9479(7) 0.1406(3) 0.4524(3) 0.0335(14) Uani 1 1 d . . . . .
H96A H 0.887207 0.117451 0.444483 0.040 Uiso 1 1 calc R U . . .
H96B H 0.918000 0.156628 0.491450 0.040 Uiso 1 1 calc R U . . .
C97 C 0.4481(12) 0.7070(6) 0.0706(7) 0.085(4) Uani 1 1 d . . . . .
H97A H 0.392681 0.679131 0.101113 0.102 Uiso 1 1 calc R U . . .
H97B H 0.401722 0.746844 0.047039 0.102 Uiso 1 1 calc R U . . .
C98 C 0.5293(11) 0.7324(5) 0.1017(5) 0.064(3) Uani 1 1 d . . . . .
H98A H 0.538755 0.701622 0.141469 0.076 Uiso 1 1 calc R U . . .
H98B H 0.499939 0.780733 0.107536 0.076 Uiso 1 1 calc R U . . .
C99 C 0.6447(12) 0.7280(6) 0.0547(6) 0.075(3) Uani 1 1 d . . . . .
H99A H 0.642532 0.767997 0.019839 0.091 Uiso 1 1 calc R U . . .
H99B H 0.713754 0.726515 0.073396 0.091 Uiso 1 1 calc R U . . .
C100 C 0.6486(17) 0.6617(7) 0.0354(7) 0.100(5) Uani 1 1 d . . . . .
H10A H 0.702483 0.659827 -0.004239 0.120 Uiso 1 1 calc R U . . .
H10B H 0.673802 0.621032 0.066277 0.120 Uiso 1 1 calc R U . . .
C101 C 0.1773(9) 0.6010(6) 0.0513(4) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.207052 0.601378 0.088350 0.073 Uiso 1 1 calc R U . . .
H1B H 0.134242 0.647851 0.037399 0.073 Uiso 1 1 calc R U . . .
C102 C 0.2779(8) 0.5824(4) 0.0024(4) 0.0471(19) Uani 1 1 d . . . . .
H2A H 0.351021 0.597903 0.005530 0.057 Uiso 1 1 calc R U . . .
H2B H 0.259029 0.602624 -0.038711 0.057 Uiso 1 1 calc R U . . .
C103 C 0.2896(8) 0.5035(4) 0.0160(5) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.326579 0.484040 -0.020814 0.060 Uiso 1 1 calc R U . . .
H3B H 0.335751 0.482155 0.048759 0.060 Uiso 1 1 calc R U . . .
C104 C 0.1616(9) 0.4935(6) 0.0364(5) 0.059(3) Uani 1 1 d . . . . .
H4A H 0.126889 0.492760 0.001016 0.070 Uiso 1 1 calc R U . . .
H4B H 0.154521 0.449013 0.065998 0.070 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 O2 2.156(4) . ?
U1 O1 2.170(4) . ?
U1 N2 2.448(5) . ?
U1 O5 2.454(4) . ?
U1 N4 2.528(5) . ?
U1 N1 2.559(5) . ?
U1 Cl1 2.6670(13) . ?
U1 U2 3.8557(3) . ?
U2 O4 2.135(5) . ?
U2 O3 2.154(4) . ?
U2 N4 2.453(5) . ?
U2 O6 2.465(4) . ?
U2 N3 2.484(5) . ?
U2 N2 2.610(5) . ?
U2 Cl2 2.6608(17) . ?
U3 O8 2.134(4) . ?
U3 O7 2.146(4) . ?
U3 N6 2.454(5) . ?
U3 O11 2.471(5) . ?
U3 N5 2.531(5) . ?
U3 N8 2.546(5) . ?
U3 Cl3 2.6844(15) . ?
U3 U4 3.8720(3) . ?
U4 O10 2.155(4) . ?
U4 O9 2.175(4) . ?
U4 N8 2.444(5) . ?
U4 O12 2.447(4) . ?
U4 N6 2.498(5) . ?
U4 N7 2.538(5) . ?
U4 Cl4 2.6850(14) . ?
O1 C1 1.330(7) . ?
O2 C20 1.355(7) . ?
O3 C21 1.325(8) . ?
O4 C40 1.363(9) . ?
O5 C41 1.458(8) . ?
O5 C44 1.467(8) . ?
O6 C48 1.457(8) . ?
O6 C45 1.480(8) . ?
O7 C49 1.332(8) . ?
O8 C68 1.351(8) . ?
O9 C69 1.327(7) . ?
O10 C88 1.334(7) . ?
O11 C92 1.454(8) . ?
O11 C89 1.457(9) . ?
O12 C93 1.467(8) . ?
O12 C96 1.473(7) . ?
O13 C100 1.451(19) . ?
O13 C97 1.454(18) . ?
O14 C101 1.406(14) . ?
O14 C104 1.426(15) . ?
N1 C7 1.302(9) . ?
N1 C8 1.422(8) . ?
N2 C13 1.404(8) . ?
N2 C14 1.467(7) . ?
N3 C27 1.293(8) . ?
N3 C28 1.418(8) . ?
N4 C33 1.417(8) . ?
N4 C34 1.482(8) . ?
N5 C55 1.284(8) . ?
N5 C56 1.427(7) . ?
N6 C61 1.407(8) . ?
N6 C62 1.489(8) . ?
N7 C75 1.298(8) . ?
N7 C76 1.456(7) . ?
N8 C81 1.410(7) . ?
N8 C82 1.479(7) . ?
C1 C2 1.398(9) . ?
C1 C6 1.417(9) . ?
C2 C3 1.379(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.430(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(9) . ?
C8 C13 1.418(8) . ?
C9 C10 1.375(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(9) . ?
C12 H12 0.9500 . ?
C14 C15 1.516(8) . ?
C14 C34 1.588(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.411(8) . ?
C15 C20 1.414(8) . ?
C16 C17 1.389(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(9) . ?
C19 H19 0.9500 . ?
C21 C22 1.407(9) . ?
C21 C26 1.412(9) . ?
C22 C23 1.373(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.429(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.435(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(9) . ?
C28 C33 1.428(9) . ?
C29 C30 1.393(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(8) . ?
C32 H32 0.9500 . ?
C34 C35 1.520(7) . ?
C34 H34 1.0000 . ?
C35 C36 1.376(10) . ?
C35 C40 1.399(11) . ?
C36 C37 1.386(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(9) . ?
C39 H39 0.9500 . ?
C41 C42 1.475(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.457(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.509(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.521(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.405(9) . ?
C49 C54 1.414(9) . ?
C50 C51 1.369(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.455(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.393(9) . ?
C56 C61 1.402(9) . ?
C57 C58 1.398(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.417(8) . ?
C60 H60 0.9500 . ?
C62 C63 1.520(8) . ?
C62 C82 1.595(8) . ?
C62 H62 1.0000 . ?
C63 C64 1.396(9) . ?
C63 C68 1.409(9) . ?
C64 C65 1.401(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.399(9) . ?
C67 H67 0.9500 . ?
C69 C70 1.393(8) . ?
C69 C74 1.417(8) . ?
C70 C71 1.388(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.407(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.376(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.413(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.442(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(9) . ?
C76 C81 1.411(8) . ?
C77 C78 1.400(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.385(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.382(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.406(8) . ?
C80 H80 0.9500 . ?
C82 C83 1.534(9) . ?
C82 H82 1.0000 . ?
C83 C84 1.380(8) . ?
C83 C88 1.416(8) . ?
C84 C85 1.394(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(10) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.402(9) . ?
C87 H87 0.9500 . ?
C89 C90 1.513(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.511(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.513(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.508(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.519(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.515(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.529(16) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.535(17) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.484(18) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.494(14) . ?
C101 H1A 0.9900 . ?
C101 H1B 0.9900 . ?
C102 C103 1.519(11) . ?
C102 H2A 0.9900 . ?
C102 H2B 0.9900 . ?
C103 C104 1.509(12) . ?
C103 H3A 0.9900 . ?
C103 H3B 0.9900 . ?
C104 H4A 0.9900 . ?
C104 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 156.34(16) . . ?
O2 U1 N2 74.98(17) . . ?
O1 U1 N2 115.79(16) . . ?
O2 U1 O5 79.85(16) . . ?
O1 U1 O5 77.62(16) . . ?
N2 U1 O5 131.94(16) . . ?
O2 U1 N4 103.46(16) . . ?
O1 U1 N4 100.09(16) . . ?
N2 U1 N4 60.14(16) . . ?
O5 U1 N4 167.60(16) . . ?
O2 U1 N1 96.34(17) . . ?
O1 U1 N1 72.44(17) . . ?
N2 U1 N1 63.95(16) . . ?
O5 U1 N1 79.24(15) . . ?
N4 U1 N1 111.91(16) . . ?
O2 U1 Cl1 88.31(12) . . ?
O1 U1 Cl1 95.97(11) . . ?
N2 U1 Cl1 135.47(11) . . ?
O5 U1 Cl1 82.87(11) . . ?
N4 U1 Cl1 85.27(12) . . ?
N1 U1 Cl1 160.38(11) . . ?
O2 U1 U2 114.51(11) . . ?
O1 U1 U2 82.99(11) . . ?
N2 U1 U2 41.92(13) . . ?
O5 U1 U2 150.56(11) . . ?
N4 U1 U2 38.58(11) . . ?
N1 U1 U2 73.86(11) . . ?
Cl1 U1 U2 121.37(3) . . ?
O4 U2 O3 173.21(17) . . ?
O4 U2 N4 75.43(17) . . ?
O3 U2 N4 111.09(15) . . ?
O4 U2 O6 89.24(17) . . ?
O3 U2 O6 87.24(15) . . ?
N4 U2 O6 135.21(17) . . ?
O4 U2 N3 110.28(18) . . ?
O3 U2 N3 72.04(16) . . ?
N4 U2 N3 64.33(17) . . ?
O6 U2 N3 156.98(16) . . ?
O4 U2 N2 93.59(16) . . ?
O3 U2 N2 91.58(16) . . ?
N4 U2 N2 58.93(16) . . ?
O6 U2 N2 80.93(15) . . ?
N3 U2 N2 108.85(16) . . ?
O4 U2 Cl2 88.09(13) . . ?
O3 U2 Cl2 85.82(12) . . ?
N4 U2 Cl2 134.77(13) . . ?
O6 U2 Cl2 85.06(12) . . ?
N3 U2 Cl2 83.58(12) . . ?
N2 U2 Cl2 165.87(12) . . ?
O4 U2 U1 109.97(13) . . ?
O3 U2 U1 76.81(11) . . ?
N4 U2 U1 39.99(11) . . ?
O6 U2 U1 115.51(11) . . ?
N3 U2 U1 70.19(12) . . ?
N2 U2 U1 38.80(10) . . ?
Cl2 U2 U1 151.89(4) . . ?
O8 U3 O7 167.90(18) . . ?
O8 U3 N6 74.06(16) . . ?
O7 U3 N6 110.73(16) . . ?
O8 U3 O11 81.85(16) . . ?
O7 U3 O11 103.41(16) . . ?
N6 U3 O11 123.32(16) . . ?
O8 U3 N5 100.80(17) . . ?
O7 U3 N5 72.74(16) . . ?
N6 U3 N5 63.82(16) . . ?
O11 U3 N5 172.85(16) . . ?
O8 U3 N8 102.73(16) . . ?
O7 U3 N8 89.08(16) . . ?
N6 U3 N8 59.02(16) . . ?
O11 U3 N8 78.33(15) . . ?
N5 U3 N8 107.33(15) . . ?
O8 U3 Cl3 89.32(12) . . ?
O7 U3 Cl3 81.01(12) . . ?
N6 U3 Cl3 147.67(13) . . ?
O11 U3 Cl3 79.93(12) . . ?
N5 U3 Cl3 93.41(11) . . ?
N8 U3 Cl3 153.27(10) . . ?
O8 U3 U4 110.86(11) . . ?
O7 U3 U4 76.88(12) . . ?
N6 U3 U4 38.97(12) . . ?
O11 U3 U4 116.26(11) . . ?
N5 U3 U4 69.17(11) . . ?
N8 U3 U4 38.18(10) . . ?
Cl3 U3 U4 155.06(4) . . ?
O10 U4 O9 157.87(17) . . ?
O10 U4 N8 73.88(17) . . ?
O9 U4 N8 115.40(16) . . ?
O10 U4 O12 81.28(16) . . ?
O9 U4 O12 77.75(16) . . ?
N8 U4 O12 130.76(15) . . ?
O10 U4 N6 103.04(16) . . ?
O9 U4 N6 98.84(16) . . ?
N8 U4 N6 59.80(16) . . ?
O12 U4 N6 169.40(15) . . ?
O10 U4 N7 96.51(16) . . ?
O9 U4 N7 72.21(16) . . ?
N8 U4 N7 64.20(15) . . ?
O12 U4 N7 77.58(15) . . ?
N6 U4 N7 111.17(15) . . ?
O10 U4 Cl4 88.97(12) . . ?
O9 U4 Cl4 95.47(11) . . ?
N8 U4 Cl4 136.63(12) . . ?
O12 U4 Cl4 83.23(11) . . ?
N6 U4 Cl4 87.14(11) . . ?
N7 U4 Cl4 158.96(11) . . ?
O10 U4 U3 111.63(11) . . ?
O9 U4 U3 83.87(11) . . ?
N8 U4 U3 40.08(12) . . ?
O12 U4 U3 149.09(11) . . ?
N6 U4 U3 38.15(11) . . ?
N7 U4 U3 73.21(11) . . ?
Cl4 U4 U3 123.47(3) . . ?
C1 O1 U1 137.3(4) . . ?
C20 O2 U1 138.9(4) . . ?
C21 O3 U2 140.1(4) . . ?
C40 O4 U2 142.3(4) . . ?
C41 O5 C44 108.0(5) . . ?
C41 O5 U1 127.8(4) . . ?
C44 O5 U1 123.9(4) . . ?
C48 O6 C45 107.9(5) . . ?
C48 O6 U2 118.2(4) . . ?
C45 O6 U2 124.0(4) . . ?
C49 O7 U3 139.0(4) . . ?
C68 O8 U3 139.9(4) . . ?
C69 O9 U4 138.3(4) . . ?
C88 O10 U4 140.3(4) . . ?
C92 O11 C89 104.4(6) . . ?
C92 O11 U3 123.0(5) . . ?
C89 O11 U3 124.4(4) . . ?
C93 O12 C96 108.3(5) . . ?
C93 O12 U4 124.2(4) . . ?
C96 O12 U4 127.5(4) . . ?
C100 O13 C97 110.2(10) . . ?
C101 O14 C104 108.8(8) . . ?
C7 N1 C8 119.0(5) . . ?
C7 N1 U1 126.3(4) . . ?
C8 N1 U1 114.5(4) . . ?
C13 N2 C14 116.0(5) . . ?
C13 N2 U1 116.3(3) . . ?
C14 N2 U1 105.6(3) . . ?
C13 N2 U2 116.5(4) . . ?
C14 N2 U2 100.8(3) . . ?
U1 N2 U2 99.28(18) . . ?
C27 N3 C28 119.1(5) . . ?
C27 N3 U2 129.5(4) . . ?
C28 N3 U2 111.3(4) . . ?
C33 N4 C34 116.0(5) . . ?
C33 N4 U2 111.5(4) . . ?
C34 N4 U2 109.1(4) . . ?
C33 N4 U1 119.2(3) . . ?
C34 N4 U1 98.0(3) . . ?
U2 N4 U1 101.43(17) . . ?
C55 N5 C56 119.7(5) . . ?
C55 N5 U3 127.1(4) . . ?
C56 N5 U3 112.9(4) . . ?
C61 N6 C62 118.4(5) . . ?
C61 N6 U3 114.3(4) . . ?
C62 N6 U3 106.5(3) . . ?
C61 N6 U4 113.6(3) . . ?
C62 N6 U4 99.1(3) . . ?
U3 N6 U4 102.87(18) . . ?
C75 N7 C76 118.6(5) . . ?
C75 N7 U4 127.4(4) . . ?
C76 N7 U4 114.0(4) . . ?
C81 N8 C82 115.2(5) . . ?
C81 N8 U4 116.2(3) . . ?
C82 N8 U4 106.3(3) . . ?
C81 N8 U3 116.1(4) . . ?
C82 N8 U3 99.1(3) . . ?
U4 N8 U3 101.74(18) . . ?
O1 C1 C2 119.8(6) . . ?
O1 C1 C6 121.5(6) . . ?
C2 C1 C6 118.7(6) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.0(6) . . ?
C5 C6 C7 117.9(6) . . ?
C1 C6 C7 123.0(5) . . ?
N1 C7 C6 127.0(6) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C9 C8 C13 121.3(6) . . ?
C9 C8 N1 124.2(5) . . ?
C13 C8 N1 114.5(5) . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N2 C13 C12 125.2(5) . . ?
N2 C13 C8 117.2(5) . . ?
C12 C13 C8 117.5(6) . . ?
N2 C14 C15 116.2(5) . . ?
N2 C14 C34 107.5(4) . . ?
C15 C14 C34 107.7(5) . . ?
N2 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
C34 C14 H14 108.4 . . ?
C16 C15 C20 117.1(6) . . ?
C16 C15 C14 120.6(5) . . ?
C20 C15 C14 122.0(5) . . ?
C17 C16 C15 121.7(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
O2 C20 C19 119.9(5) . . ?
O2 C20 C15 118.9(5) . . ?
C19 C20 C15 121.0(5) . . ?
O3 C21 C22 119.9(6) . . ?
O3 C21 C26 120.8(5) . . ?
C22 C21 C26 119.3(6) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.2(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.1(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 118.3(6) . . ?
C21 C26 C27 123.6(6) . . ?
C25 C26 C27 118.0(6) . . ?
N3 C27 C26 125.3(6) . . ?
N3 C27 H27 117.4 . . ?
C26 C27 H27 117.4 . . ?
C29 C28 N3 125.1(6) . . ?
C29 C28 C33 120.3(5) . . ?
N3 C28 C33 114.5(5) . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.3(6) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 121.3(6) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 N4 126.3(6) . . ?
C32 C33 C28 118.1(6) . . ?
N4 C33 C28 115.6(5) . . ?
N4 C34 C35 114.8(5) . . ?
N4 C34 C14 107.6(5) . . ?
C35 C34 C14 108.8(5) . . ?
N4 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
C14 C34 H34 108.5 . . ?
C36 C35 C40 119.4(6) . . ?
C36 C35 C34 121.3(7) . . ?
C40 C35 C34 119.2(6) . . ?
C35 C36 C37 121.5(8) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 119.2(8) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 121.0(7) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 119.1(8) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
O4 C40 C35 120.1(6) . . ?
O4 C40 C39 120.0(7) . . ?
C35 C40 C39 119.8(7) . . ?
O5 C41 C42 104.6(7) . . ?
O5 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O5 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C41 104.0(8) . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C42 C43 C44 105.3(7) . . ?
C42 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O5 C44 C43 105.0(7) . . ?
O5 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O5 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.8 . . ?
O6 C45 C46 106.0(6) . . ?
O6 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
O6 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C45 C46 C47 102.6(6) . . ?
C45 C46 H46A 111.3 . . ?
C47 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
C47 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
C48 C47 C46 100.7(7) . . ?
C48 C47 H47A 111.6 . . ?
C46 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
O6 C48 C47 104.1(6) . . ?
O6 C48 H48A 110.9 . . ?
C47 C48 H48A 110.9 . . ?
O6 C48 H48B 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 109.0 . . ?
O7 C49 C50 119.7(6) . . ?
O7 C49 C54 121.7(5) . . ?
C50 C49 C54 118.5(6) . . ?
C51 C50 C49 120.1(6) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 122.2(6) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C51 C52 C53 117.6(6) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 H52 121.2 . . ?
C54 C53 C52 121.7(6) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C49 119.8(6) . . ?
C53 C54 C55 117.6(6) . . ?
C49 C54 C55 122.3(6) . . ?
N5 C55 C54 127.2(6) . . ?
N5 C55 H55 116.4 . . ?
C54 C55 H55 116.4 . . ?
C57 C56 C61 121.4(5) . . ?
C57 C56 N5 123.4(6) . . ?
C61 C56 N5 115.1(5) . . ?
C56 C57 C58 119.1(6) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C59 C58 C57 119.9(6) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 121.8(6) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 119.1(6) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C56 C61 N6 116.5(5) . . ?
C56 C61 C60 118.6(5) . . ?
N6 C61 C60 124.8(6) . . ?
N6 C62 C63 115.0(5) . . ?
N6 C62 C82 106.7(4) . . ?
C63 C62 C82 109.0(4) . . ?
N6 C62 H62 108.6 . . ?
C63 C62 H62 108.6 . . ?
C82 C62 H62 108.6 . . ?
C64 C63 C68 119.0(6) . . ?
C64 C63 C62 119.9(5) . . ?
C68 C63 C62 120.9(5) . . ?
C63 C64 C65 120.2(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 120.6(6) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 119.7(6) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 120.4(6) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
O8 C68 C67 119.5(6) . . ?
O8 C68 C63 120.4(5) . . ?
C67 C68 C63 120.1(6) . . ?
O9 C69 C70 119.7(5) . . ?
O9 C69 C74 121.2(5) . . ?
C70 C69 C74 119.1(6) . . ?
C71 C70 C69 121.1(6) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 120.4(6) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C73 C72 C71 119.0(6) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C72 C73 C74 121.5(6) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C69 118.9(6) . . ?
C73 C74 C75 117.6(5) . . ?
C69 C74 C75 123.4(5) . . ?
N7 C75 C74 126.2(6) . . ?
N7 C75 H75 116.9 . . ?
C74 C75 H75 116.9 . . ?
C77 C76 C81 121.7(5) . . ?
C77 C76 N7 124.0(5) . . ?
C81 C76 N7 114.3(5) . . ?
C76 C77 C78 120.1(6) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C79 C78 C77 118.8(6) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C80 C79 C78 121.3(6) . . ?
C80 C79 H79 119.3 . . ?
C78 C79 H79 119.4 . . ?
C79 C80 C81 121.0(6) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C80 C81 N8 126.3(5) . . ?
C80 C81 C76 117.0(5) . . ?
N8 C81 C76 116.7(5) . . ?
N8 C82 C83 114.7(5) . . ?
N8 C82 C62 106.6(4) . . ?
C83 C82 C62 110.3(4) . . ?
N8 C82 H82 108.3 . . ?
C83 C82 H82 108.3 . . ?
C62 C82 H82 108.3 . . ?
C84 C83 C88 119.9(6) . . ?
C84 C83 C82 120.8(5) . . ?
C88 C83 C82 119.3(5) . . ?
C83 C84 C85 120.8(6) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C86 C85 C84 119.9(6) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C87 120.1(6) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C86 C87 C88 120.6(6) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
O10 C88 C87 120.2(5) . . ?
O10 C88 C83 121.0(6) . . ?
C87 C88 C83 118.7(6) . . ?
O11 C89 C90 104.0(7) . . ?
O11 C89 H89A 111.0 . . ?
C90 C89 H89A 111.0 . . ?
O11 C89 H89B 111.0 . . ?
C90 C89 H89B 111.0 . . ?
H89A C89 H89B 109.0 . . ?
C91 C90 C89 103.4(7) . . ?
C91 C90 H90A 111.1 . . ?
C89 C90 H90A 111.1 . . ?
C91 C90 H90B 111.1 . . ?
C89 C90 H90B 111.1 . . ?
H90A C90 H90B 109.1 . . ?
C90 C91 C92 106.1(7) . . ?
C90 C91 H91A 110.5 . . ?
C92 C91 H91A 110.5 . . ?
C90 C91 H91B 110.5 . . ?
C92 C91 H91B 110.5 . . ?
H91A C91 H91B 108.7 . . ?
O11 C92 C91 105.4(7) . . ?
O11 C92 H92A 110.7 . . ?
C91 C92 H92A 110.7 . . ?
O11 C92 H92B 110.7 . . ?
C91 C92 H92B 110.7 . . ?
H92A C92 H92B 108.8 . . ?
O12 C93 C94 104.6(6) . . ?
O12 C93 H93A 110.8 . . ?
C94 C93 H93A 110.8 . . ?
O12 C93 H93B 110.8 . . ?
C94 C93 H93B 110.8 . . ?
H93A C93 H93B 108.9 . . ?
C93 C94 C95 102.2(6) . . ?
C93 C94 H94A 111.3 . . ?
C95 C94 H94A 111.3 . . ?
C93 C94 H94B 111.3 . . ?
C95 C94 H94B 111.3 . . ?
H94A C94 H94B 109.2 . . ?
C96 C95 C94 102.3(6) . . ?
C96 C95 H95A 111.3 . . ?
C94 C95 H95A 111.3 . . ?
C96 C95 H95B 111.3 . . ?
C94 C95 H95B 111.3 . . ?
H95A C95 H95B 109.2 . . ?
O12 C96 C95 106.0(6) . . ?
O12 C96 H96A 110.5 . . ?
C95 C96 H96A 110.5 . . ?
O12 C96 H96B 110.5 . . ?
C95 C96 H96B 110.5 . . ?
H96A C96 H96B 108.7 . . ?
O13 C97 C98 105.2(11) . . ?
O13 C97 H97A 110.7 . . ?
C98 C97 H97A 110.7 . . ?
O13 C97 H97B 110.7 . . ?
C98 C97 H97B 110.7 . . ?
H97A C97 H97B 108.8 . . ?
C97 C98 C99 100.7(11) . . ?
C97 C98 H98A 111.6 . . ?
C99 C98 H98A 111.6 . . ?
C97 C98 H98B 111.6 . . ?
C99 C98 H98B 111.6 . . ?
H98A C98 H98B 109.4 . . ?
C100 C99 C98 102.8(11) . . ?
C100 C99 H99A 111.2 . . ?
C98 C99 H99A 111.2 . . ?
C100 C99 H99B 111.2 . . ?
C98 C99 H99B 111.2 . . ?
H99A C99 H99B 109.1 . . ?
O13 C100 C99 102.3(12) . . ?
O13 C100 H10A 111.3 . . ?
C99 C100 H10A 111.3 . . ?
O13 C100 H10B 111.3 . . ?
C99 C100 H10B 111.3 . . ?
H10A C100 H10B 109.2 . . ?
O14 C101 C102 107.4(9) . . ?
O14 C101 H1A 110.2 . . ?
C102 C101 H1A 110.2 . . ?
O14 C101 H1B 110.2 . . ?
C102 C101 H1B 110.2 . . ?
H1A C101 H1B 108.5 . . ?
C101 C102 C103 101.7(7) . . ?
C101 C102 H2A 111.4 . . ?
C103 C102 H2A 111.4 . . ?
C101 C102 H2B 111.4 . . ?
C103 C102 H2B 111.4 . . ?
H2A C102 H2B 109.3 . . ?
C104 C103 C102 101.0(8) . . ?
C104 C103 H3A 111.6 . . ?
C102 C103 H3A 111.6 . . ?
C104 C103 H3B 111.6 . . ?
C102 C103 H3B 111.6 . . ?
H3A C103 H3B 109.4 . . ?
O14 C104 C103 106.9(8) . . ?
O14 C104 H4A 110.3 . . ?
C103 C104 H4A 110.3 . . ?
O14 C104 H4B 110.3 . . ?
C103 C104 H4B 110.3 . . ?
H4A C104 H4B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 C2 -139.0(5) . . . . ?
U1 O1 C1 C6 41.3(9) . . . . ?
O1 C1 C2 C3 -179.5(6) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
C1 C2 C3 C4 1.5(11) . . . . ?
C2 C3 C4 C5 -0.3(11) . . . . ?
C3 C4 C5 C6 -2.6(10) . . . . ?
C4 C5 C6 C1 4.3(10) . . . . ?
C4 C5 C6 C7 -178.9(6) . . . . ?
O1 C1 C6 C5 176.7(6) . . . . ?
C2 C1 C6 C5 -3.1(9) . . . . ?
O1 C1 C6 C7 0.0(9) . . . . ?
C2 C1 C6 C7 -179.8(6) . . . . ?
C8 N1 C7 C6 179.7(6) . . . . ?
U1 N1 C7 C6 4.0(9) . . . . ?
C5 C6 C7 N1 164.8(6) . . . . ?
C1 C6 C7 N1 -18.5(10) . . . . ?
C7 N1 C8 C9 29.0(9) . . . . ?
U1 N1 C8 C9 -154.8(5) . . . . ?
C7 N1 C8 C13 -152.8(6) . . . . ?
U1 N1 C8 C13 23.4(6) . . . . ?
C13 C8 C9 C10 0.5(10) . . . . ?
N1 C8 C9 C10 178.6(6) . . . . ?
C8 C9 C10 C11 -1.7(10) . . . . ?
C9 C10 C11 C12 1.0(10) . . . . ?
C10 C11 C12 C13 0.9(10) . . . . ?
C14 N2 C13 C12 24.2(9) . . . . ?
U1 N2 C13 C12 149.2(5) . . . . ?
U2 N2 C13 C12 -94.2(7) . . . . ?
C14 N2 C13 C8 -157.6(5) . . . . ?
U1 N2 C13 C8 -32.5(7) . . . . ?
U2 N2 C13 C8 84.0(6) . . . . ?
C11 C12 C13 N2 176.2(6) . . . . ?
C11 C12 C13 C8 -2.0(9) . . . . ?
C9 C8 C13 N2 -177.1(6) . . . . ?
N1 C8 C13 N2 4.7(8) . . . . ?
C9 C8 C13 C12 1.4(9) . . . . ?
N1 C8 C13 C12 -176.9(5) . . . . ?
C13 N2 C14 C15 55.2(7) . . . . ?
U1 N2 C14 C15 -75.1(5) . . . . ?
U2 N2 C14 C15 -178.0(4) . . . . ?
C13 N2 C14 C34 176.0(5) . . . . ?
U1 N2 C14 C34 45.6(5) . . . . ?
U2 N2 C14 C34 -57.3(4) . . . . ?
N2 C14 C15 C16 -141.0(5) . . . . ?
C34 C14 C15 C16 98.3(6) . . . . ?
N2 C14 C15 C20 45.1(7) . . . . ?
C34 C14 C15 C20 -75.6(6) . . . . ?
C20 C15 C16 C17 2.5(9) . . . . ?
C14 C15 C16 C17 -171.7(5) . . . . ?
C15 C16 C17 C18 -1.8(9) . . . . ?
C16 C17 C18 C19 0.8(10) . . . . ?
C17 C18 C19 C20 -0.6(10) . . . . ?
U1 O2 C20 C19 -162.2(4) . . . . ?
U1 O2 C20 C15 14.7(9) . . . . ?
C18 C19 C20 O2 178.2(6) . . . . ?
C18 C19 C20 C15 1.4(9) . . . . ?
C16 C15 C20 O2 -179.1(5) . . . . ?
C14 C15 C20 O2 -5.1(8) . . . . ?
C16 C15 C20 C19 -2.3(8) . . . . ?
C14 C15 C20 C19 171.8(5) . . . . ?
U2 O3 C21 C22 -147.4(5) . . . . ?
U2 O3 C21 C26 34.3(9) . . . . ?
O3 C21 C22 C23 -177.3(6) . . . . ?
C26 C21 C22 C23 1.0(10) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
C22 C23 C24 C25 -0.8(11) . . . . ?
C23 C24 C25 C26 -0.4(11) . . . . ?
O3 C21 C26 C25 176.1(6) . . . . ?
C22 C21 C26 C25 -2.2(9) . . . . ?
O3 C21 C26 C27 -1.3(9) . . . . ?
C22 C21 C26 C27 -179.6(6) . . . . ?
C24 C25 C26 C21 1.9(10) . . . . ?
C24 C25 C26 C27 179.5(7) . . . . ?
C28 N3 C27 C26 175.7(6) . . . . ?
U2 N3 C27 C26 -7.6(9) . . . . ?
C21 C26 C27 N3 -7.6(10) . . . . ?
C25 C26 C27 N3 175.0(6) . . . . ?
C27 N3 C28 C29 33.5(8) . . . . ?
U2 N3 C28 C29 -143.8(5) . . . . ?
C27 N3 C28 C33 -148.3(6) . . . . ?
U2 N3 C28 C33 34.5(6) . . . . ?
N3 C28 C29 C30 179.7(5) . . . . ?
C33 C28 C29 C30 1.6(9) . . . . ?
C28 C29 C30 C31 -0.3(9) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C30 C31 C32 C33 -0.6(9) . . . . ?
C31 C32 C33 N4 -180.0(5) . . . . ?
C31 C32 C33 C28 1.8(8) . . . . ?
C34 N4 C33 C32 19.5(8) . . . . ?
U2 N4 C33 C32 145.2(5) . . . . ?
U1 N4 C33 C32 -97.2(6) . . . . ?
C34 N4 C33 C28 -162.2(5) . . . . ?
U2 N4 C33 C28 -36.5(6) . . . . ?
U1 N4 C33 C28 81.1(6) . . . . ?
C29 C28 C33 C32 -2.3(8) . . . . ?
N3 C28 C33 C32 179.4(5) . . . . ?
C29 C28 C33 N4 179.3(5) . . . . ?
N3 C28 C33 N4 0.9(7) . . . . ?
C33 N4 C34 C35 51.2(7) . . . . ?
U2 N4 C34 C35 -75.7(5) . . . . ?
U1 N4 C34 C35 179.2(4) . . . . ?
C33 N4 C34 C14 172.5(5) . . . . ?
U2 N4 C34 C14 45.6(5) . . . . ?
U1 N4 C34 C14 -59.5(4) . . . . ?
N2 C14 C34 N4 11.6(6) . . . . ?
C15 C14 C34 N4 137.6(5) . . . . ?
N2 C14 C34 C35 136.5(5) . . . . ?
C15 C14 C34 C35 -97.5(6) . . . . ?
N4 C34 C35 C36 -132.9(6) . . . . ?
C14 C34 C35 C36 106.5(7) . . . . ?
N4 C34 C35 C40 49.5(8) . . . . ?
C14 C34 C35 C40 -71.0(7) . . . . ?
C40 C35 C36 C37 -1.4(11) . . . . ?
C34 C35 C36 C37 -179.0(7) . . . . ?
C35 C36 C37 C38 -0.6(12) . . . . ?
C36 C37 C38 C39 1.5(12) . . . . ?
C37 C38 C39 C40 -0.4(12) . . . . ?
U2 O4 C40 C35 -16.0(11) . . . . ?
U2 O4 C40 C39 164.7(5) . . . . ?
C36 C35 C40 O4 -176.6(6) . . . . ?
C34 C35 C40 O4 1.0(10) . . . . ?
C36 C35 C40 C39 2.6(10) . . . . ?
C34 C35 C40 C39 -179.8(6) . . . . ?
C38 C39 C40 O4 177.5(6) . . . . ?
C38 C39 C40 C35 -1.7(11) . . . . ?
C44 O5 C41 C42 -24.4(9) . . . . ?
U1 O5 C41 C42 149.7(7) . . . . ?
O5 C41 C42 C43 36.0(13) . . . . ?
C41 C42 C43 C44 -33.8(15) . . . . ?
C41 O5 C44 C43 3.6(10) . . . . ?
U1 O5 C44 C43 -170.7(7) . . . . ?
C42 C43 C44 O5 18.8(14) . . . . ?
C48 O6 C45 C46 -0.5(9) . . . . ?
U2 O6 C45 C46 -145.3(6) . . . . ?
O6 C45 C46 C47 26.2(10) . . . . ?
C45 C46 C47 C48 -40.7(9) . . . . ?
C45 O6 C48 C47 -25.6(9) . . . . ?
U2 O6 C48 C47 121.5(6) . . . . ?
C46 C47 C48 O6 41.1(8) . . . . ?
U3 O7 C49 C50 -146.5(5) . . . . ?
U3 O7 C49 C54 37.0(9) . . . . ?
O7 C49 C50 C51 -174.8(6) . . . . ?
C54 C49 C50 C51 1.8(9) . . . . ?
C49 C50 C51 C52 -0.2(10) . . . . ?
C50 C51 C52 C53 -0.7(10) . . . . ?
C51 C52 C53 C54 -0.1(10) . . . . ?
C52 C53 C54 C49 1.7(10) . . . . ?
C52 C53 C54 C55 175.7(6) . . . . ?
O7 C49 C54 C53 174.0(6) . . . . ?
C50 C49 C54 C53 -2.5(9) . . . . ?
O7 C49 C54 C55 0.4(9) . . . . ?
C50 C49 C54 C55 -176.2(6) . . . . ?
C56 N5 C55 C54 173.1(6) . . . . ?
U3 N5 C55 C54 -0.5(9) . . . . ?
C53 C54 C55 N5 172.0(6) . . . . ?
C49 C54 C55 N5 -14.2(10) . . . . ?
C55 N5 C56 C57 30.6(9) . . . . ?
U3 N5 C56 C57 -154.9(5) . . . . ?
C55 N5 C56 C61 -146.8(6) . . . . ?
U3 N5 C56 C61 27.7(6) . . . . ?
C61 C56 C57 C58 0.7(9) . . . . ?
N5 C56 C57 C58 -176.5(6) . . . . ?
C56 C57 C58 C59 -2.2(10) . . . . ?
C57 C58 C59 C60 0.6(10) . . . . ?
C58 C59 C60 C61 2.5(9) . . . . ?
C57 C56 C61 N6 -173.4(5) . . . . ?
N5 C56 C61 N6 4.0(7) . . . . ?
C57 C56 C61 C60 2.4(8) . . . . ?
N5 C56 C61 C60 179.8(5) . . . . ?
C62 N6 C61 C56 -162.2(5) . . . . ?
U3 N6 C61 C56 -35.4(6) . . . . ?
U4 N6 C61 C56 82.3(5) . . . . ?
C62 N6 C61 C60 22.3(8) . . . . ?
U3 N6 C61 C60 149.1(5) . . . . ?
U4 N6 C61 C60 -93.3(6) . . . . ?
C59 C60 C61 C56 -4.0(8) . . . . ?
C59 C60 C61 N6 171.5(5) . . . . ?
C61 N6 C62 C63 55.2(7) . . . . ?
U3 N6 C62 C63 -75.2(5) . . . . ?
U4 N6 C62 C63 178.4(4) . . . . ?
C61 N6 C62 C82 176.3(5) . . . . ?
U3 N6 C62 C82 45.9(5) . . . . ?
U4 N6 C62 C82 -60.5(4) . . . . ?
N6 C62 C63 C64 -142.2(5) . . . . ?
C82 C62 C63 C64 98.0(6) . . . . ?
N6 C62 C63 C68 43.6(8) . . . . ?
C82 C62 C63 C68 -76.2(7) . . . . ?
C68 C63 C64 C65 0.8(9) . . . . ?
C62 C63 C64 C65 -173.6(6) . . . . ?
C63 C64 C65 C66 -1.0(10) . . . . ?
C64 C65 C66 C67 0.0(10) . . . . ?
C65 C66 C67 C68 1.2(10) . . . . ?
U3 O8 C68 C67 -165.7(5) . . . . ?
U3 O8 C68 C63 12.3(10) . . . . ?
C66 C67 C68 O8 176.6(6) . . . . ?
C66 C67 C68 C63 -1.4(10) . . . . ?
C64 C63 C68 O8 -177.6(6) . . . . ?
C62 C63 C68 O8 -3.3(9) . . . . ?
C64 C63 C68 C67 0.4(9) . . . . ?
C62 C63 C68 C67 174.7(6) . . . . ?
U4 O9 C69 C70 -144.8(5) . . . . ?
U4 O9 C69 C74 36.9(9) . . . . ?
O9 C69 C70 C71 -179.2(6) . . . . ?
C74 C69 C70 C71 -0.9(10) . . . . ?
C69 C70 C71 C72 0.2(10) . . . . ?
C70 C71 C72 C73 1.6(10) . . . . ?
C71 C72 C73 C74 -2.8(10) . . . . ?
C72 C73 C74 C69 2.1(10) . . . . ?
C72 C73 C74 C75 177.5(6) . . . . ?
O9 C69 C74 C73 178.0(6) . . . . ?
C70 C69 C74 C73 -0.2(9) . . . . ?
O9 C69 C74 C75 2.9(9) . . . . ?
C70 C69 C74 C75 -175.4(6) . . . . ?
C76 N7 C75 C74 177.6(5) . . . . ?
U4 N7 C75 C74 -2.0(9) . . . . ?
C73 C74 C75 N7 168.8(6) . . . . ?
C69 C74 C75 N7 -16.0(10) . . . . ?
C75 N7 C76 C77 23.7(9) . . . . ?
U4 N7 C76 C77 -156.6(5) . . . . ?
C75 N7 C76 C81 -155.8(6) . . . . ?
U4 N7 C76 C81 23.9(6) . . . . ?
C81 C76 C77 C78 -2.7(9) . . . . ?
N7 C76 C77 C78 177.9(6) . . . . ?
C76 C77 C78 C79 -0.7(10) . . . . ?
C77 C78 C79 C80 1.8(10) . . . . ?
C78 C79 C80 C81 0.6(10) . . . . ?
C79 C80 C81 N8 175.1(6) . . . . ?
C79 C80 C81 C76 -3.9(9) . . . . ?
C82 N8 C81 C80 21.8(8) . . . . ?
U4 N8 C81 C80 147.0(5) . . . . ?
U3 N8 C81 C80 -93.4(6) . . . . ?
C82 N8 C81 C76 -159.3(5) . . . . ?
U4 N8 C81 C76 -34.1(7) . . . . ?
U3 N8 C81 C76 85.5(5) . . . . ?
C77 C76 C81 C80 4.9(9) . . . . ?
N7 C76 C81 C80 -175.6(5) . . . . ?
C77 C76 C81 N8 -174.1(5) . . . . ?
N7 C76 C81 N8 5.4(8) . . . . ?
C81 N8 C82 C83 52.6(6) . . . . ?
U4 N8 C82 C83 -77.6(5) . . . . ?
U3 N8 C82 C83 177.3(4) . . . . ?
C81 N8 C82 C62 175.1(4) . . . . ?
U4 N8 C82 C62 44.9(5) . . . . ?
U3 N8 C82 C62 -60.3(4) . . . . ?
N6 C62 C82 N8 12.0(6) . . . . ?
C63 C62 C82 N8 136.8(5) . . . . ?
N6 C62 C82 C83 137.1(5) . . . . ?
C63 C62 C82 C83 -98.1(5) . . . . ?
N8 C82 C83 C84 -137.2(5) . . . . ?
C62 C82 C83 C84 102.5(6) . . . . ?
N8 C82 C83 C88 44.6(7) . . . . ?
C62 C82 C83 C88 -75.8(6) . . . . ?
C88 C83 C84 C85 -0.7(9) . . . . ?
C82 C83 C84 C85 -178.9(5) . . . . ?
C83 C84 C85 C86 0.9(9) . . . . ?
C84 C85 C86 C87 -1.0(10) . . . . ?
C85 C86 C87 C88 0.8(9) . . . . ?
U4 O10 C88 C87 -173.3(4) . . . . ?
U4 O10 C88 C83 6.3(9) . . . . ?
C86 C87 C88 O10 179.0(5) . . . . ?
C86 C87 C88 C83 -0.6(9) . . . . ?
C84 C83 C88 O10 -179.1(5) . . . . ?
C82 C83 C88 O10 -0.9(8) . . . . ?
C84 C83 C88 C87 0.5(9) . . . . ?
C82 C83 C88 C87 178.8(5) . . . . ?
C92 O11 C89 C90 41.9(8) . . . . ?
U3 O11 C89 C90 -169.0(5) . . . . ?
O11 C89 C90 C91 -32.7(8) . . . . ?
C89 C90 C91 C92 11.9(9) . . . . ?
C89 O11 C92 C91 -34.1(8) . . . . ?
U3 O11 C92 C91 176.3(5) . . . . ?
C90 C91 C92 O11 13.1(9) . . . . ?
C96 O12 C93 C94 -19.8(7) . . . . ?
U4 O12 C93 C94 161.6(4) . . . . ?
O12 C93 C94 C95 37.2(7) . . . . ?
C93 C94 C95 C96 -40.0(8) . . . . ?
C93 O12 C96 C95 -5.6(7) . . . . ?
U4 O12 C96 C95 172.9(4) . . . . ?
C94 C95 C96 O12 28.4(7) . . . . ?
C100 O13 C97 C98 0.7(12) . . . . ?
O13 C97 C98 C99 24.4(10) . . . . ?
C97 C98 C99 C100 -40.7(12) . . . . ?
C97 O13 C100 C99 -26.6(13) . . . . ?
C98 C99 C100 O13 41.6(13) . . . . ?
C104 O14 C101 C102 12.8(11) . . . . ?
O14 C101 C102 C103 -31.6(10) . . . . ?
C101 C102 C103 C104 36.6(9) . . . . ?
C101 O14 C104 C103 11.7(11) . . . . ?
C102 C103 C104 O14 -30.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29 Cl1 0.95 2.92 3.627(7) 132.5 2_655
C48 H48A Cl3 0.99 2.78 3.389(8) 120.2 1_545
C55 H55 Cl3 0.95 2.82 3.626(7) 143.7 2_666

_refine_diff_density_max         1.543
_refine_diff_density_min         -2.638
_refine_diff_density_rms         0.177



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1539159'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H43 Co N7 O4 U, 2(C5 H5 N)'
_chemical_formula_sum            'C65 H53 Co N9 O4 U'
_chemical_formula_weight         1321.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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      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                   11.6829(2)
_cell_length_b                   23.5857(4)
_cell_length_c                   20.1120(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.034(2)
_cell_angle_gamma                90
_cell_volume                     5376.44(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    30933
_cell_measurement_theta_min      3.6680
_cell_measurement_theta_max      29.3910

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             2628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 22 21 0.0431
-6 21 -17 0.0553
3 -14 -26 0.0557
6 -26 -17 0.0509
5 -17 20 0.0459
-2 30 12 0.0576
-11 8 23 0.0577
-13 -14 19 0.0477
-10 -25 11 0.0482
0 -31 -10 0.0440
12 -3 -23 0.0626
-15 -2 -6 0.0476
11 17 -19 0.0566
-1 25 18 0.0435
16 -1 -4 0.0783
2 25 17 0.0470
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   1.00   27.00    --   10.47  77.00 -90.00   26
  2  ω     62.00  87.00   1.00   27.00    --   10.47  77.00 -90.00   25
  3  ω     51.00  81.00   1.00   27.00    --   10.47 178.00  30.00   30
  4  ω    -64.00  39.00   1.00   27.00    --   10.47 -77.00-150.00  103
  5  ω    -46.00 -17.00   1.00   27.00    --   10.47 -77.00 -90.00   29
  6  ω     52.00  78.00   1.00   27.00    --   10.47 178.00-180.00   26
  7  ω    -12.00  83.00   1.00   27.00    --   10.47  37.00   0.00   95
  8  ω     10.00  35.00   1.00   27.00    --   10.47 -37.00 -90.00   25
  9  ω    -21.00  84.00   1.00   27.00    --   10.47  77.00  90.00  105
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            70018
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.325
_diffrn_reflns_theta_max         29.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13687
_reflns_number_gt                11871
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+8.9402P] 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         13687
_refine_ls_number_parameters     752
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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 0.36123(2) 0.10017(2) 0.32645(2) 0.01280(3) Uani 1 1 d . . . . .
Co1 Co 0.09807(3) 0.14311(2) 0.26659(2) 0.01465(7) Uani 1 1 d . . . . .
O1 O 0.47794(15) 0.02307(7) 0.35664(9) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.48832(15) 0.15397(8) 0.29337(9) 0.0165(4) Uani 1 1 d . . . . .
O3 O 0.20187(17) 0.04330(9) 0.31064(10) 0.0233(4) Uani 1 1 d . . . . .
O4 O 0.01955(16) 0.21107(7) 0.22339(10) 0.0186(4) Uani 1 1 d . . . . .
N1 N 0.38195(19) 0.04799(9) 0.21906(11) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.24330(19) 0.13901(9) 0.22114(11) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.25054(19) 0.11097(9) 0.42315(11) 0.0153(4) Uani 1 1 d . . . . .
N4 N 0.25078(18) 0.19022(9) 0.33053(11) 0.0140(4) Uani 1 1 d . . . . .
N5 N 0.51171(19) 0.12737(9) 0.44375(11) 0.0164(5) Uani 1 1 d . . . . .
N6 N -0.0287(2) 0.09078(10) 0.19984(12) 0.0194(5) Uani 1 1 d . . . . .
N7 N -0.00895(19) 0.14238(9) 0.33828(11) 0.0171(5) Uani 1 1 d . . . . .
N8 N -0.0407(3) 0.44304(12) 0.43239(15) 0.0468(8) Uani 1 1 d . . . . .
C1 C 0.5691(2) 0.00300(10) 0.33608(14) 0.0146(5) Uani 1 1 d . . . . .
C2 C 0.6619(2) -0.02368(11) 0.38282(14) 0.0168(5) Uani 1 1 d . . . . .
H2 H 0.657623 -0.028211 0.429091 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7600(2) -0.04359(12) 0.36268(15) 0.0217(6) Uani 1 1 d . . . . .
H3 H 0.822407 -0.061009 0.395476 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7682(2) -0.03840(12) 0.29506(15) 0.0226(6) Uani 1 1 d . . . . .
H4 H 0.836726 -0.051009 0.281860 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6758(2) -0.01479(11) 0.24779(15) 0.0202(6) Uani 1 1 d . . . . .
H5 H 0.679764 -0.012643 0.201226 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5757(2) 0.00627(10) 0.26641(13) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.4777(2) 0.02435(11) 0.21150(14) 0.0168(5) Uani 1 1 d . . . . .
H7 H 0.484420 0.018276 0.165913 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2880(2) 0.05710(11) 0.16007(13) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.2572(3) 0.01763(13) 0.10659(14) 0.0240(6) Uani 1 1 d . . . . .
H9 H 0.300257 -0.016724 0.108413 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1639(3) 0.02884(14) 0.05127(15) 0.0278(7) Uani 1 1 d . . . . .
H10 H 0.141538 0.001840 0.015419 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1031(3) 0.07963(14) 0.04822(15) 0.0278(7) Uani 1 1 d . . . . .
H11 H 0.041094 0.087952 0.009256 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1321(2) 0.11850(13) 0.10162(14) 0.0229(6) Uani 1 1 d . . . . .
H12 H 0.090723 0.153448 0.098590 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2218(2) 0.10638(11) 0.15975(13) 0.0173(5) Uani 1 1 d . . . . .
C14 C 0.2723(2) 0.19926(11) 0.21190(13) 0.0154(5) Uani 1 1 d . . . . .
H14 H 0.209937 0.215218 0.173325 0.018 Uiso 1 1 calc R U . . .
C15 C 0.3911(2) 0.20689(11) 0.19470(13) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.4012(2) 0.23950(11) 0.13883(14) 0.0190(5) Uani 1 1 d . . . . .
H16 H 0.332127 0.255443 0.109959 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5098(3) 0.24940(12) 0.12412(15) 0.0233(6) Uani 1 1 d . . . . .
H17 H 0.515094 0.272674 0.086436 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6099(3) 0.22493(12) 0.16503(15) 0.0251(6) Uani 1 1 d . . . . .
H18 H 0.684218 0.230817 0.154828 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6025(2) 0.19177(12) 0.22097(15) 0.0212(6) Uani 1 1 d . . . . .
H19 H 0.671578 0.174590 0.248311 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4942(2) 0.18362(11) 0.23710(13) 0.0163(5) Uani 1 1 d . . . . .
C21 C 0.1668(2) 0.00536(12) 0.35090(15) 0.0211(6) Uani 1 1 d . . . . .
C22 C 0.1323(2) -0.04914(13) 0.32549(16) 0.0264(6) Uani 1 1 d . . . . .
H22 H 0.135758 -0.058853 0.280180 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0934(3) -0.08875(13) 0.36560(17) 0.0291(7) Uani 1 1 d . . . . .
H23 H 0.072005 -0.125610 0.347858 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0853(3) -0.07545(13) 0.43127(17) 0.0279(7) Uani 1 1 d . . . . .
H24 H 0.057864 -0.102817 0.458431 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1173(2) -0.02217(12) 0.45678(15) 0.0232(6) Uani 1 1 d . . . . .
H25 H 0.110358 -0.012789 0.501580 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1598(2) 0.01859(11) 0.41821(14) 0.0195(6) Uani 1 1 d . . . . .
C27 C 0.1875(2) 0.07502(11) 0.44640(13) 0.0173(5) Uani 1 1 d . . . . .
H27 H 0.157236 0.085958 0.484265 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2661(2) 0.16741(11) 0.44897(14) 0.0162(5) Uani 1 1 d . . . . .
C29 C 0.2892(2) 0.18070(11) 0.51785(14) 0.0191(6) Uani 1 1 d . . . . .
H29 H 0.285926 0.151873 0.550336 0.023 Uiso 1 1 calc R U . . .
C30 C 0.3172(2) 0.23585(12) 0.53992(14) 0.0215(6) Uani 1 1 d . . . . .
H30 H 0.332857 0.245158 0.587228 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3218(2) 0.27710(11) 0.49155(14) 0.0206(6) Uani 1 1 d . . . . .
H31 H 0.341358 0.314922 0.506233 0.025 Uiso 1 1 calc R U . . .
C32 C 0.2986(2) 0.26443(11) 0.42209(14) 0.0179(5) Uani 1 1 d . . . . .
H32 H 0.301902 0.293738 0.390202 0.021 Uiso 1 1 calc R U . . .
C33 C 0.2702(2) 0.20884(11) 0.39823(13) 0.0150(5) Uani 1 1 d . . . . .
C34 C 0.2680(2) 0.23242(10) 0.27950(13) 0.0144(5) Uani 1 1 d . . . . .
H34 H 0.346502 0.250884 0.297487 0.017 Uiso 1 1 calc R U . . .
C35 C 0.1752(2) 0.27874(11) 0.26283(13) 0.0148(5) Uani 1 1 d . . . . .
C36 C 0.2070(2) 0.33564(11) 0.26839(13) 0.0172(5) Uani 1 1 d . . . . .
H36 H 0.287713 0.345412 0.285291 0.021 Uiso 1 1 calc R U . . .
C37 C 0.1239(2) 0.37875(11) 0.24990(14) 0.0192(6) Uani 1 1 d . . . . .
H37 H 0.147713 0.417364 0.253259 0.023 Uiso 1 1 calc R U . . .
C38 C 0.0060(2) 0.36444(11) 0.22653(14) 0.0201(6) Uani 1 1 d . . . . .
H38 H -0.051822 0.393426 0.214779 0.024 Uiso 1 1 calc R U . . .
C39 C -0.0277(2) 0.30837(11) 0.22027(13) 0.0178(5) Uani 1 1 d . . . . .
H39 H -0.109136 0.299348 0.205073 0.021 Uiso 1 1 calc R U . . .
C40 C 0.0551(2) 0.26410(11) 0.23575(13) 0.0167(5) Uani 1 1 d . . . . .
C41 C 0.5331(2) 0.08995(11) 0.49538(14) 0.0182(5) Uani 1 1 d . . . . .
H41 H 0.510602 0.051590 0.485412 0.022 Uiso 1 1 calc R U . . .
C42 C 0.5864(2) 0.10429(12) 0.56258(14) 0.0215(6) Uani 1 1 d . . . . .
H42 H 0.600181 0.076490 0.597815 0.026 Uiso 1 1 calc R U . . .
C43 C 0.6191(2) 0.16022(12) 0.57695(14) 0.0223(6) Uani 1 1 d . . . . .
H43 H 0.654344 0.171756 0.622579 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5996(2) 0.19895(12) 0.52402(14) 0.0205(6) Uani 1 1 d . . . . .
H44 H 0.622777 0.237403 0.532559 0.025 Uiso 1 1 calc R U . . .
C45 C 0.5461(2) 0.18114(11) 0.45848(14) 0.0174(5) Uani 1 1 d . . . . .
H45 H 0.533146 0.208076 0.422302 0.021 Uiso 1 1 calc R U . . .
C46 C -0.0113(3) 0.03690(13) 0.18331(15) 0.0251(6) Uani 1 1 d . . . . .
H46 H 0.062866 0.019754 0.202644 0.030 Uiso 1 1 calc R U . . .
C47 C -0.0970(3) 0.00528(15) 0.13927(17) 0.0351(8) Uani 1 1 d . . . . .
H47 H -0.082147 -0.032969 0.129169 0.042 Uiso 1 1 calc R U . . .
C48 C -0.2042(3) 0.03013(17) 0.11028(16) 0.0396(9) Uani 1 1 d . . . . .
H48 H -0.264476 0.009455 0.079654 0.047 Uiso 1 1 calc R U . . .
C49 C -0.2221(3) 0.08533(16) 0.12659(17) 0.0371(8) Uani 1 1 d . . . . .
H49 H -0.295175 0.103484 0.107265 0.045 Uiso 1 1 calc R U . . .
C50 C -0.1333(2) 0.11424(14) 0.17120(16) 0.0268(6) Uani 1 1 d . . . . .
H50 H -0.146810 0.152456 0.182105 0.032 Uiso 1 1 calc R U . . .
C51 C -0.0837(2) 0.10049(12) 0.34443(14) 0.0208(6) Uani 1 1 d . . . . .
H51 H -0.077381 0.065164 0.322910 0.025 Uiso 1 1 calc R U . . .
C52 C -0.1693(3) 0.10663(13) 0.38070(16) 0.0295(7) Uani 1 1 d . . . . .
H52 H -0.222487 0.076587 0.382812 0.035 Uiso 1 1 calc R U . . .
C53 C -0.1760(3) 0.15728(15) 0.41379(19) 0.0370(8) Uani 1 1 d . . . . .
H53 H -0.233404 0.162447 0.439617 0.044 Uiso 1 1 calc R U . . .
C54 C -0.0990(3) 0.20015(14) 0.40904(17) 0.0327(7) Uani 1 1 d . . . . .
H54 H -0.101351 0.235203 0.431950 0.039 Uiso 1 1 calc R U . . .
C55 C -0.0182(2) 0.19123(12) 0.37028(15) 0.0222(6) Uani 1 1 d . . . . .
H55 H 0.033600 0.221344 0.366095 0.027 Uiso 1 1 calc R U . . .
C56 C 0.0126(3) 0.40657(14) 0.39888(18) 0.0383(8) Uani 1 1 d . . . . .
H56 H 0.020020 0.416962 0.354479 0.046 Uiso 1 1 calc R U . . .
C57 C 0.0570(3) 0.35543(13) 0.42430(17) 0.0304(7) Uani 1 1 d . . . . .
H57 H 0.094521 0.331176 0.398348 0.036 Uiso 1 1 calc R U . . .
C58 C 0.0464(3) 0.33974(13) 0.48831(17) 0.0297(7) Uani 1 1 d . . . . .
H58 H 0.077984 0.304739 0.507896 0.036 Uiso 1 1 calc R U . . .
C59 C -0.0113(3) 0.37583(14) 0.52389(16) 0.0285(7) Uani 1 1 d . . . . .
H59 H -0.023111 0.365516 0.567405 0.034 Uiso 1 1 calc R U . . .
C60 C -0.0507(3) 0.42670(14) 0.49445(17) 0.0362(8) Uani 1 1 d . . . . .
H60 H -0.087527 0.452013 0.519600 0.043 Uiso 1 1 calc R U . . .
N9A N 0.5088(2) 0.32062(19) 0.34503(19) 0.0384(13) Uani 0.655(8) 1 d G U P A 1
C61A C 0.5770(4) 0.32899(19) 0.41123(16) 0.0389(16) Uani 0.655(8) 1 d G U P A 1
H61A H 0.541521 0.327425 0.448982 0.047 Uiso 0.655(8) 1 calc R U P A 1
C62A C 0.6971(4) 0.3397(2) 0.4222(2) 0.065(2) Uani 0.655(8) 1 d G U P A 1
H62A H 0.743777 0.345391 0.467424 0.078 Uiso 0.655(8) 1 calc R U P A 1
C63A C 0.7491(2) 0.3420(3) 0.3669(4) 0.075(3) Uani 0.655(8) 1 d G U P A 1
H63A H 0.831185 0.349257 0.374429 0.090 Uiso 0.655(8) 1 calc R U P A 1
C64A C 0.6809(4) 0.3336(2) 0.3007(3) 0.0431(17) Uani 0.655(8) 1 d G U P A 1
H64A H 0.716337 0.335156 0.262991 0.052 Uiso 0.655(8) 1 calc R U P A 1
C65A C 0.5607(4) 0.32291(19) 0.28979(15) 0.0346(14) Uani 0.655(8) 1 d G U P A 1
H65A H 0.514080 0.317190 0.244548 0.042 Uiso 0.655(8) 1 calc R U P A 1
N9B N 0.7329(7) 0.3247(5) 0.3948(4) 0.072(3) Uani 0.345(8) 1 d G U P A 2
C61B C 0.7342(7) 0.3255(5) 0.3259(5) 0.068(4) Uani 0.345(8) 1 d G U P A 2
H61B H 0.805699 0.318597 0.312678 0.081 Uiso 0.345(8) 1 calc R U P A 2
C62B C 0.6309(10) 0.3363(4) 0.2764(3) 0.057(4) Uani 0.345(8) 1 d G U P A 2
H62B H 0.631809 0.336895 0.229249 0.069 Uiso 0.345(8) 1 calc R U P A 2
C63B C 0.5263(6) 0.3464(5) 0.2957(5) 0.064(3) Uani 0.345(8) 1 d G U P A 2
H63B H 0.455724 0.353846 0.261842 0.077 Uiso 0.345(8) 1 calc R U P A 2
C64B C 0.5250(7) 0.3456(5) 0.3646(6) 0.056(3) Uani 0.345(8) 1 d G U P A 2
H64B H 0.453528 0.352499 0.377863 0.067 Uiso 0.345(8) 1 calc R U P A 2
C65B C 0.6283(10) 0.3347(5) 0.4142(4) 0.046(3) Uani 0.345(8) 1 d G U P A 2
H65B H 0.627418 0.334201 0.461292 0.055 Uiso 0.345(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 2.1762(18) . ?
U1 O3 2.2538(19) . ?
U1 O1 2.2656(17) . ?
U1 N2 2.410(2) . ?
U1 N4 2.497(2) . ?
U1 N1 2.548(2) . ?
U1 N3 2.596(2) . ?
U1 N5 2.656(2) . ?
U1 Co1 3.1831(4) . ?
Co1 O4 1.9441(18) . ?
Co1 N2 2.116(2) . ?
Co1 N7 2.125(2) . ?
Co1 N6 2.134(2) . ?
Co1 N4 2.227(2) . ?
O1 C1 1.321(3) . ?
O2 C20 1.346(3) . ?
O3 C21 1.336(3) . ?
O4 C40 1.322(3) . ?
N1 C7 1.291(3) . ?
N1 C8 1.423(3) . ?
N2 C13 1.424(3) . ?
N2 C14 1.483(3) . ?
N3 C27 1.283(3) . ?
N3 C28 1.425(3) . ?
N4 C33 1.396(3) . ?
N4 C34 1.478(3) . ?
N5 C41 1.339(3) . ?
N5 C45 1.342(3) . ?
N6 C50 1.338(4) . ?
N6 C46 1.341(4) . ?
N7 C55 1.337(4) . ?
N7 C51 1.344(3) . ?
N8 C56 1.336(4) . ?
N8 C60 1.338(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.424(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(4) . ?
C7 H7 0.9500 . ?
C8 C13 1.395(4) . ?
C8 C9 1.402(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(4) . ?
C12 H12 0.9500 . ?
C14 C15 1.521(4) . ?
C14 C34 1.580(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.390(4) . ?
C15 C20 1.407(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.406(4) . ?
C21 C26 1.411(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.452(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 C33 1.422(4) . ?
C29 C30 1.388(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(4) . ?
C32 H32 0.9500 . ?
C34 C35 1.519(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.390(4) . ?
C35 C40 1.419(4) . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(4) . ?
C39 H39 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.383(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.371(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.381(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.363(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.374(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.367(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N9A C61A 1.3900 . ?
N9A C65A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9500 . ?
N9B C61B 1.3900 . ?
N9B C65B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B H65B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O3 154.88(7) . . ?
O2 U1 O1 97.99(6) . . ?
O3 U1 O1 89.02(7) . . ?
O2 U1 N2 78.28(7) . . ?
O3 U1 N2 79.96(7) . . ?
O1 U1 N2 135.99(7) . . ?
O2 U1 N4 84.86(7) . . ?
O3 U1 N4 95.46(7) . . ?
O1 U1 N4 162.97(7) . . ?
N2 U1 N4 61.04(7) . . ?
O2 U1 N1 79.08(7) . . ?
O3 U1 N1 80.67(7) . . ?
O1 U1 N1 70.41(6) . . ?
N2 U1 N1 65.81(7) . . ?
N4 U1 N1 126.51(7) . . ?
O2 U1 N3 132.26(7) . . ?
O3 U1 N3 67.64(7) . . ?
O1 U1 N3 104.75(6) . . ?
N2 U1 N3 109.80(7) . . ?
N4 U1 N3 62.40(7) . . ?
N1 U1 N3 148.15(7) . . ?
O2 U1 N5 77.12(7) . . ?
O3 U1 N5 127.96(7) . . ?
O1 U1 N5 74.34(6) . . ?
N2 U1 N5 143.41(7) . . ?
N4 U1 N5 90.08(7) . . ?
N1 U1 N5 133.71(7) . . ?
N3 U1 N5 69.73(7) . . ?
O2 U1 Co1 111.53(5) . . ?
O3 U1 Co1 56.42(5) . . ?
O1 U1 Co1 145.09(5) . . ?
N2 U1 Co1 41.65(5) . . ?
N4 U1 Co1 44.14(5) . . ?
N1 U1 Co1 96.59(5) . . ?
N3 U1 Co1 68.98(5) . . ?
N5 U1 Co1 129.02(5) . . ?
O4 Co1 N2 100.69(8) . . ?
O4 Co1 N7 91.06(8) . . ?
N2 Co1 N7 163.36(8) . . ?
O4 Co1 N6 90.89(8) . . ?
N2 Co1 N6 102.04(9) . . ?
N7 Co1 N6 89.40(9) . . ?
O4 Co1 N4 94.12(8) . . ?
N2 Co1 N4 70.01(8) . . ?
N7 Co1 N4 97.64(8) . . ?
N6 Co1 N4 171.28(8) . . ?
O4 Co1 U1 137.66(6) . . ?
N2 Co1 U1 49.20(6) . . ?
N7 Co1 U1 114.46(6) . . ?
N6 Co1 U1 120.87(6) . . ?
N4 Co1 U1 51.34(5) . . ?
C1 O1 U1 133.05(16) . . ?
C20 O2 U1 137.53(16) . . ?
C21 O3 U1 132.64(17) . . ?
C40 O4 Co1 127.09(17) . . ?
C7 N1 C8 118.8(2) . . ?
C7 N1 U1 124.85(17) . . ?
C8 N1 U1 114.90(15) . . ?
C13 N2 C14 114.0(2) . . ?
C13 N2 Co1 114.09(16) . . ?
C14 N2 Co1 103.99(15) . . ?
C13 N2 U1 119.96(16) . . ?
C14 N2 U1 112.03(15) . . ?
Co1 N2 U1 89.15(8) . . ?
C27 N3 C28 121.2(2) . . ?
C27 N3 U1 129.96(18) . . ?
C28 N3 U1 108.80(15) . . ?
C33 N4 C34 116.6(2) . . ?
C33 N4 Co1 129.64(17) . . ?
C34 N4 Co1 99.21(15) . . ?
C33 N4 U1 109.68(15) . . ?
C34 N4 U1 113.04(15) . . ?
Co1 N4 U1 84.52(7) . . ?
C41 N5 C45 117.5(2) . . ?
C41 N5 U1 119.23(17) . . ?
C45 N5 U1 121.52(17) . . ?
C50 N6 C46 117.5(3) . . ?
C50 N6 Co1 117.0(2) . . ?
C46 N6 Co1 125.47(19) . . ?
C55 N7 C51 117.3(2) . . ?
C55 N7 Co1 116.69(18) . . ?
C51 N7 Co1 124.79(19) . . ?
C56 N8 C60 116.2(3) . . ?
O1 C1 C2 120.2(2) . . ?
O1 C1 C6 121.9(2) . . ?
C2 C1 C6 117.9(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 117.2(2) . . ?
C1 C6 C7 123.0(2) . . ?
N1 C7 C6 125.8(2) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C13 C8 C9 120.7(3) . . ?
C13 C8 N1 116.4(2) . . ?
C9 C8 N1 122.8(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.5(2) . . ?
C8 C13 N2 117.7(2) . . ?
C12 C13 N2 123.6(2) . . ?
N2 C14 C15 113.0(2) . . ?
N2 C14 C34 108.11(19) . . ?
C15 C14 C34 111.0(2) . . ?
N2 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C34 C14 H14 108.2 . . ?
C16 C15 C20 118.5(2) . . ?
C16 C15 C14 120.7(2) . . ?
C20 C15 C14 120.7(2) . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
O2 C20 C19 120.1(2) . . ?
O2 C20 C15 120.1(2) . . ?
C19 C20 C15 119.8(2) . . ?
O3 C21 C22 119.7(3) . . ?
O3 C21 C26 122.1(2) . . ?
C22 C21 C26 118.2(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 119.4(3) . . ?
C25 C26 C27 119.2(3) . . ?
C21 C26 C27 121.2(2) . . ?
N3 C27 C26 123.8(2) . . ?
N3 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C29 C28 C33 122.1(2) . . ?
C29 C28 N3 123.6(2) . . ?
C33 C28 N3 113.8(2) . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 121.0(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
N4 C33 C32 126.5(2) . . ?
N4 C33 C28 117.3(2) . . ?
C32 C33 C28 116.2(2) . . ?
N4 C34 C35 115.3(2) . . ?
N4 C34 C14 107.60(19) . . ?
C35 C34 C14 109.6(2) . . ?
N4 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C14 C34 H34 108.0 . . ?
C36 C35 C40 119.1(2) . . ?
C36 C35 C34 121.0(2) . . ?
C40 C35 C34 119.8(2) . . ?
C35 C36 C37 121.9(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 119.0(2) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 121.8(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
O4 C40 C39 119.5(2) . . ?
O4 C40 C35 122.6(2) . . ?
C39 C40 C35 117.9(2) . . ?
N5 C41 C42 123.4(3) . . ?
N5 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
N5 C45 C44 122.7(3) . . ?
N5 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
N6 C46 C47 122.7(3) . . ?
N6 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C49 C48 C47 118.6(3) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C48 C49 C50 119.5(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
N6 C50 C49 122.8(3) . . ?
N6 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
N7 C51 C52 122.8(3) . . ?
N7 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 118.5(3) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
N7 C55 C54 123.4(3) . . ?
N7 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
N8 C56 C57 124.2(3) . . ?
N8 C56 H56 117.9 . . ?
C57 C56 H56 117.9 . . ?
C56 C57 C58 118.5(3) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 H57 120.7 . . ?
C57 C58 C59 118.9(3) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 118.0(3) . . ?
C60 C59 H59 121.0 . . ?
C58 C59 H59 121.0 . . ?
N8 C60 C59 124.1(3) . . ?
N8 C60 H60 118.0 . . ?
C59 C60 H60 118.0 . . ?
C61A N9A C65A 120.0 . . ?
N9A C61A C62A 120.0 . . ?
N9A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A N9A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
N9A C65A H65A 120.0 . . ?
C61B N9B C65B 120.0 . . ?
C62B C61B N9B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
N9B C61B H61B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B N9B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
N9B C65B H65B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 C2 144.62(19) . . . . ?
U1 O1 C1 C6 -36.9(3) . . . . ?
O1 C1 C2 C3 -178.1(2) . . . . ?
C6 C1 C2 C3 3.4(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 2.6(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 -173.1(2) . . . . ?
O1 C1 C6 C5 178.8(2) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
O1 C1 C6 C7 -8.8(4) . . . . ?
C2 C1 C6 C7 169.7(2) . . . . ?
C8 N1 C7 C6 -172.6(2) . . . . ?
U1 N1 C7 C6 21.9(4) . . . . ?
C5 C6 C7 N1 -175.4(2) . . . . ?
C1 C6 C7 N1 12.0(4) . . . . ?
C7 N1 C8 C13 -144.6(2) . . . . ?
U1 N1 C8 C13 22.3(3) . . . . ?
C7 N1 C8 C9 39.4(4) . . . . ?
U1 N1 C8 C9 -153.7(2) . . . . ?
C13 C8 C9 C10 3.3(4) . . . . ?
N1 C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C9 C10 C11 C12 -2.5(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C9 C8 C13 C12 -6.8(4) . . . . ?
N1 C8 C13 C12 177.1(2) . . . . ?
C9 C8 C13 N2 168.0(2) . . . . ?
N1 C8 C13 N2 -8.0(4) . . . . ?
C11 C12 C13 C8 5.7(4) . . . . ?
C11 C12 C13 N2 -168.8(3) . . . . ?
C14 N2 C13 C8 125.2(2) . . . . ?
Co1 N2 C13 C8 -115.5(2) . . . . ?
U1 N2 C13 C8 -11.7(3) . . . . ?
C14 N2 C13 C12 -60.2(3) . . . . ?
Co1 N2 C13 C12 59.0(3) . . . . ?
U1 N2 C13 C12 162.9(2) . . . . ?
C13 N2 C14 C15 -68.1(3) . . . . ?
Co1 N2 C14 C15 167.05(17) . . . . ?
U1 N2 C14 C15 72.2(2) . . . . ?
C13 N2 C14 C34 168.7(2) . . . . ?
Co1 N2 C14 C34 43.8(2) . . . . ?
U1 N2 C14 C34 -51.0(2) . . . . ?
N2 C14 C15 C16 129.1(3) . . . . ?
C34 C14 C15 C16 -109.3(3) . . . . ?
N2 C14 C15 C20 -54.4(3) . . . . ?
C34 C14 C15 C20 67.3(3) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C17 176.7(2) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
U1 O2 C20 C19 -150.2(2) . . . . ?
U1 O2 C20 C15 30.4(4) . . . . ?
C18 C19 C20 O2 -176.5(2) . . . . ?
C18 C19 C20 C15 3.0(4) . . . . ?
C16 C15 C20 O2 177.0(2) . . . . ?
C14 C15 C20 O2 0.4(4) . . . . ?
C16 C15 C20 C19 -2.5(4) . . . . ?
C14 C15 C20 C19 -179.1(2) . . . . ?
U1 O3 C21 C22 -130.4(2) . . . . ?
U1 O3 C21 C26 51.4(4) . . . . ?
O3 C21 C22 C23 -178.7(3) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C21 1.9(4) . . . . ?
C24 C25 C26 C27 177.3(3) . . . . ?
O3 C21 C26 C25 177.1(2) . . . . ?
C22 C21 C26 C25 -1.1(4) . . . . ?
O3 C21 C26 C27 1.8(4) . . . . ?
C22 C21 C26 C27 -176.4(2) . . . . ?
C28 N3 C27 C26 174.4(2) . . . . ?
U1 N3 C27 C26 -3.6(4) . . . . ?
C25 C26 C27 N3 163.8(3) . . . . ?
C21 C26 C27 N3 -20.9(4) . . . . ?
C27 N3 C28 C29 43.9(4) . . . . ?
U1 N3 C28 C29 -137.7(2) . . . . ?
C27 N3 C28 C33 -143.4(2) . . . . ?
U1 N3 C28 C33 34.9(2) . . . . ?
C33 C28 C29 C30 0.2(4) . . . . ?
N3 C28 C29 C30 172.3(2) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C34 N4 C33 C32 3.5(4) . . . . ?
Co1 N4 C33 C32 -126.9(2) . . . . ?
U1 N4 C33 C32 133.6(2) . . . . ?
C34 N4 C33 C28 -173.6(2) . . . . ?
Co1 N4 C33 C28 56.0(3) . . . . ?
U1 N4 C33 C28 -43.4(3) . . . . ?
C31 C32 C33 N4 -176.6(2) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C29 C28 C33 N4 177.0(2) . . . . ?
N3 C28 C33 N4 4.2(3) . . . . ?
C29 C28 C33 C32 -0.3(4) . . . . ?
N3 C28 C33 C32 -173.1(2) . . . . ?
C33 N4 C34 C35 -70.9(3) . . . . ?
Co1 N4 C34 C35 72.6(2) . . . . ?
U1 N4 C34 C35 160.58(17) . . . . ?
C33 N4 C34 C14 166.4(2) . . . . ?
Co1 N4 C34 C14 -50.02(19) . . . . ?
U1 N4 C34 C14 37.9(2) . . . . ?
N2 C14 C34 N4 6.6(3) . . . . ?
C15 C14 C34 N4 -117.8(2) . . . . ?
N2 C14 C34 C35 -119.4(2) . . . . ?
C15 C14 C34 C35 116.1(2) . . . . ?
N4 C34 C35 C36 125.8(3) . . . . ?
C14 C34 C35 C36 -112.6(3) . . . . ?
N4 C34 C35 C40 -59.5(3) . . . . ?
C14 C34 C35 C40 62.1(3) . . . . ?
C40 C35 C36 C37 1.8(4) . . . . ?
C34 C35 C36 C37 176.5(2) . . . . ?
C35 C36 C37 C38 1.2(4) . . . . ?
C36 C37 C38 C39 -1.5(4) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
Co1 O4 C40 C39 -156.99(19) . . . . ?
Co1 O4 C40 C35 24.6(4) . . . . ?
C38 C39 C40 O4 -174.2(2) . . . . ?
C38 C39 C40 C35 4.3(4) . . . . ?
C36 C35 C40 O4 174.0(2) . . . . ?
C34 C35 C40 O4 -0.8(4) . . . . ?
C36 C35 C40 C39 -4.4(4) . . . . ?
C34 C35 C40 C39 -179.2(2) . . . . ?
C45 N5 C41 C42 1.3(4) . . . . ?
U1 N5 C41 C42 -164.0(2) . . . . ?
N5 C41 C42 C43 0.0(4) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C41 N5 C45 C44 -1.3(4) . . . . ?
U1 N5 C45 C44 163.59(19) . . . . ?
C43 C44 C45 N5 0.1(4) . . . . ?
C50 N6 C46 C47 -0.9(4) . . . . ?
Co1 N6 C46 C47 -179.6(2) . . . . ?
N6 C46 C47 C48 0.9(5) . . . . ?
C46 C47 C48 C49 -0.4(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C46 N6 C50 C49 0.4(4) . . . . ?
Co1 N6 C50 C49 179.2(2) . . . . ?
C48 C49 C50 N6 0.1(5) . . . . ?
C55 N7 C51 C52 1.4(4) . . . . ?
Co1 N7 C51 C52 -165.7(2) . . . . ?
N7 C51 C52 C53 -2.1(5) . . . . ?
C51 C52 C53 C54 0.9(5) . . . . ?
C52 C53 C54 C55 0.9(5) . . . . ?
C51 N7 C55 C54 0.5(4) . . . . ?
Co1 N7 C55 C54 168.7(2) . . . . ?
C53 C54 C55 N7 -1.7(5) . . . . ?
C60 N8 C56 C57 -0.8(6) . . . . ?
N8 C56 C57 C58 0.3(6) . . . . ?
C56 C57 C58 C59 1.4(5) . . . . ?
C57 C58 C59 C60 -2.7(5) . . . . ?
C56 N8 C60 C59 -0.7(6) . . . . ?
C58 C59 C60 N8 2.4(5) . . . . ?
C65A N9A C61A C62A 0.0 . . . . ?
N9A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A N9A 0.0 . . . . ?
C61A N9A C65A C64A 0.0 . . . . ?
C65B N9B C61B C62B 0.0 . . . . ?
N9B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B N9B 0.0 . . . . ?
C61B N9B C65B C64B 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C34 H34 N9A 1.00 2.52 3.490(4) 164.2 .
C41 H41 O1 0.95 2.61 3.133(3) 114.9 .
C46 H46 O3 0.95 2.44 3.113(4) 127.7 .
C50 H50 O4 0.95 2.37 2.932(4) 117.8 .

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_ja065
_database_code_depnum_ccdc_archive 'CCDC 1539158'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H56 N4 Ni O7.50 U'
_chemical_formula_weight         1177.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   26.2314(8)
_cell_length_b                   12.9229(3)
_cell_length_c                   27.1920(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.858(3)
_cell_angle_gamma                90.00
_cell_volume                     9151.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5233
_cell_measurement_theta_min      3.3009
_cell_measurement_theta_max      32.4928

_exptl_crystal_description       'long block'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4704
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5439
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28607
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         30.51
_reflns_number_total             13862
_reflns_number_gt                9591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   76.00  102.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  179.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00  -34.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239 -179.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -97.00   14.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -19.0000   30.0000 111

#__ type_ start__ end____ width___ exp.time_
  4 omega  -97.00  -43.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000  -60.0000 54

;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0247P)²+0.0000P] 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         13862
_refine_ls_number_parameters     618
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.753207(6) 0.432237(12) 0.620144(6) 0.01798(4) Uani 1 1 d . . .
Ni1 Ni 0.65212(2) 0.55902(4) 0.591766(19) 0.02030(12) Uani 1 1 d . . .
O1 O 0.83059(11) 0.4204(3) 0.59698(10) 0.0266(7) Uani 1 1 d . . .
O2 O 0.73595(11) 0.2684(2) 0.62425(11) 0.0238(7) Uani 1 1 d . . .
N1 N 0.74625(14) 0.3907(3) 0.52552(13) 0.0189(7) Uani 1 1 d . . .
N2 N 0.66301(13) 0.4131(2) 0.58268(12) 0.0184(7) Uani 1 1 d . . .
C1 C 0.85921(16) 0.4243(3) 0.56031(15) 0.0213(9) Uani 1 1 d . . .
C2 C 0.91243(17) 0.4404(4) 0.56981(18) 0.0301(10) Uani 1 1 d . . .
H2 H 0.9280 0.4483 0.6030 0.036 Uiso 1 1 calc R . .
C3 C 0.94237(19) 0.4449(4) 0.53150(19) 0.0353(12) Uani 1 1 d . . .
H3 H 0.9784 0.4548 0.5386 0.042 Uiso 1 1 calc R . .
C4 C 0.92042(19) 0.4351(4) 0.48266(18) 0.0356(11) Uani 1 1 d . . .
H4 H 0.9410 0.4389 0.4562 0.043 Uiso 1 1 calc R . .
C5 C 0.86801(19) 0.4195(4) 0.47330(18) 0.0313(11) Uani 1 1 d . . .
H5 H 0.8530 0.4121 0.4399 0.038 Uiso 1 1 calc R . .
C6 C 0.83642(17) 0.4143(3) 0.51096(16) 0.0219(9) Uani 1 1 d . . .
C7 C 0.78235(18) 0.3975(3) 0.49723(16) 0.0227(9) Uani 1 1 d . . .
H7 H 0.7718 0.3905 0.4627 0.027 Uiso 1 1 calc R . .
C8 C 0.69426(17) 0.3746(3) 0.50189(16) 0.0200(9) Uani 1 1 d . . .
C9 C 0.68393(18) 0.3433(3) 0.45220(16) 0.0236(10) Uani 1 1 d . . .
H9 H 0.7115 0.3267 0.4339 0.028 Uiso 1 1 calc R . .
C10 C 0.63404(19) 0.3366(3) 0.42975(17) 0.0287(11) Uani 1 1 d . . .
H10 H 0.6274 0.3144 0.3963 0.034 Uiso 1 1 calc R . .
C11 C 0.59409(19) 0.3619(4) 0.45569(17) 0.0300(11) Uani 1 1 d . . .
H11 H 0.5599 0.3602 0.4397 0.036 Uiso 1 1 calc R . .
C12 C 0.60347(18) 0.3899(3) 0.50505(17) 0.0256(10) Uani 1 1 d . . .
H12 H 0.5755 0.4077 0.5226 0.031 Uiso 1 1 calc R . .
C13 C 0.65378(17) 0.3926(3) 0.52979(15) 0.0205(9) Uani 1 1 d . . .
C14 C 0.62604(17) 0.3530(3) 0.60988(16) 0.0217(9) Uani 1 1 d . . .
H14 H 0.5980 0.3334 0.5833 0.026 Uiso 1 1 calc R . .
C15 C 0.64523(17) 0.2494(3) 0.63173(15) 0.0215(9) Uani 1 1 d . . .
C16 C 0.6076(2) 0.1818(4) 0.64475(17) 0.0304(11) Uani 1 1 d . . .
H16 H 0.5731 0.2056 0.6418 0.036 Uiso 1 1 calc R . .
C17 C 0.6178(2) 0.0809(4) 0.66199(18) 0.0355(12) Uani 1 1 d . . .
H17 H 0.5911 0.0376 0.6710 0.043 Uiso 1 1 calc R . .
C18 C 0.6682(2) 0.0465(4) 0.66549(19) 0.0389(13) Uani 1 1 d . . .
H18 H 0.6763 -0.0217 0.6769 0.047 Uiso 1 1 calc R . .
C19 C 0.7063(2) 0.1098(3) 0.65261(17) 0.0284(11) Uani 1 1 d . . .
H19 H 0.7404 0.0842 0.6548 0.034 Uiso 1 1 calc R . .
C20 C 0.69614(18) 0.2123(3) 0.63608(15) 0.0219(9) Uani 1 1 d . . .
O21 O 0.71736(12) 0.5863(2) 0.57313(11) 0.0225(7) Uani 1 1 d . . .
O22 O 0.70789(11) 0.4608(2) 0.67996(10) 0.0230(7) Uani 1 1 d . . .
N21 N 0.63312(16) 0.6956(3) 0.60073(13) 0.0274(9) Uani 1 1 d . . .
N22 N 0.59412(14) 0.5226(3) 0.61760(13) 0.0247(8) Uani 1 1 d . . .
C21 C 0.73767(19) 0.6801(3) 0.56788(15) 0.0244(10) Uani 1 1 d . . .
C22 C 0.78619(19) 0.6873(4) 0.55191(17) 0.0293(11) Uani 1 1 d . . .
H22 H 0.8034 0.6259 0.5441 0.035 Uiso 1 1 calc R . .
C23 C 0.8096(2) 0.7816(4) 0.54726(18) 0.0356(12) Uani 1 1 d . . .
H23 H 0.8422 0.7846 0.5355 0.043 Uiso 1 1 calc R . .
C24 C 0.7858(2) 0.8723(4) 0.55969(19) 0.0394(14) Uani 1 1 d . . .
H24 H 0.8028 0.9369 0.5581 0.047 Uiso 1 1 calc R . .
C25 C 0.7378(2) 0.8679(3) 0.57419(18) 0.0367(13) Uani 1 1 d . . .
H25 H 0.7211 0.9303 0.5815 0.044 Uiso 1 1 calc R . .
C26 C 0.7124(2) 0.7726(3) 0.57865(16) 0.0290(11) Uani 1 1 d . . .
C27 C 0.6619(2) 0.7760(3) 0.59393(16) 0.0307(11) Uani 1 1 d . . .
H27 H 0.6481 0.8424 0.5996 0.037 Uiso 1 1 calc R . .
C28 C 0.58420(19) 0.7030(4) 0.61892(16) 0.0276(11) Uani 1 1 d . . .
C29 C 0.5575(2) 0.7933(4) 0.62610(18) 0.0375(13) Uani 1 1 d . . .
H29 H 0.5697 0.8581 0.6158 0.045 Uiso 1 1 calc R . .
C30 C 0.5132(2) 0.7879(5) 0.6483(2) 0.0463(16) Uani 1 1 d . . .
H30 H 0.4946 0.8493 0.6534 0.056 Uiso 1 1 calc R . .
C31 C 0.4955(2) 0.6923(5) 0.6634(2) 0.0452(15) Uani 1 1 d . . .
H31 H 0.4653 0.6897 0.6795 0.054 Uiso 1 1 calc R . .
C32 C 0.52108(19) 0.6021(4) 0.65531(18) 0.0340(12) Uani 1 1 d . . .
H32 H 0.5083 0.5379 0.6656 0.041 Uiso 1 1 calc R . .
C33 C 0.56641(18) 0.6046(4) 0.63159(16) 0.0278(10) Uani 1 1 d . . .
C34 C 0.59886(17) 0.4235(3) 0.64483(16) 0.0239(9) Uani 1 1 d . . .
H34 H 0.5633 0.3958 0.6452 0.029 Uiso 1 1 calc R . .
C35 C 0.62133(16) 0.4391(3) 0.69868(15) 0.0209(8) Uani 1 1 d . . .
C36 C 0.58849(18) 0.4373(4) 0.73501(17) 0.0314(10) Uani 1 1 d . . .
H36 H 0.5537 0.4182 0.7260 0.038 Uiso 1 1 calc R . .
C37 C 0.6047(2) 0.4625(4) 0.78417(18) 0.0340(12) Uani 1 1 d . . .
H37 H 0.5812 0.4618 0.8082 0.041 Uiso 1 1 calc R . .
C38 C 0.6552(2) 0.4885(4) 0.79739(18) 0.0358(12) Uani 1 1 d . . .
H38 H 0.6668 0.5066 0.8307 0.043 Uiso 1 1 calc R . .
C39 C 0.68933(18) 0.4884(3) 0.76223(16) 0.0266(10) Uani 1 1 d . . .
H39 H 0.7242 0.5061 0.7719 0.032 Uiso 1 1 calc R . .
C40 C 0.67331(18) 0.4626(3) 0.71267(16) 0.0225(9) Uani 1 1 d . . .
O41 O 0.80173(13) 0.5855(2) 0.66056(12) 0.0342(8) Uani 1 1 d . . .
C41 C 0.7817(2) 0.6552(4) 0.6949(2) 0.0464(15) Uani 1 1 d . . .
H41A H 0.7660 0.6164 0.7206 0.056 Uiso 1 1 calc R . .
H41B H 0.7556 0.7018 0.6775 0.056 Uiso 1 1 calc R . .
C42 C 0.8275(3) 0.7154(6) 0.7175(3) 0.094(3) Uani 1 1 d . . .
H42A H 0.8175 0.7865 0.7259 0.112 Uiso 1 1 calc R . .
H42B H 0.8438 0.6811 0.7480 0.112 Uiso 1 1 calc R . .
C43 C 0.8627(3) 0.7174(6) 0.6794(3) 0.075(2) Uani 1 1 d . . .
H43A H 0.8986 0.7288 0.6941 0.090 Uiso 1 1 calc R . .
H43B H 0.8529 0.7714 0.6543 0.090 Uiso 1 1 calc R . .
C44 C 0.8554(2) 0.6118(4) 0.6581(3) 0.0527(17) Uani 1 1 d . . .
H44A H 0.8632 0.6110 0.6233 0.063 Uiso 1 1 calc R . .
H44B H 0.8783 0.5617 0.6774 0.063 Uiso 1 1 calc R . .
O42 O 0.81428(13) 0.3605(3) 0.69717(12) 0.0324(8) Uani 1 1 d U . .
C45 C 0.8676(2) 0.3438(6) 0.7027(3) 0.079(2) Uani 1 1 d U . .
H45A H 0.8856 0.4097 0.7118 0.094 Uiso 1 1 calc R . .
H45B H 0.8781 0.3203 0.6707 0.094 Uiso 1 1 calc R . .
C46 C 0.8826(2) 0.2672(5) 0.7404(2) 0.0557(16) Uani 1 1 d U . .
H46A H 0.9144 0.2882 0.7612 0.067 Uiso 1 1 calc R . .
H46B H 0.8881 0.1989 0.7253 0.067 Uiso 1 1 calc R . .
C47 C 0.8386(2) 0.2638(4) 0.76980(19) 0.0417(13) Uani 1 1 d U . .
H47A H 0.8439 0.3117 0.7983 0.050 Uiso 1 1 calc R . .
H47B H 0.8334 0.1929 0.7822 0.050 Uiso 1 1 calc R . .
C48 C 0.7934(2) 0.2973(5) 0.7335(2) 0.0483(14) Uani 1 1 d U . .
H48A H 0.7755 0.2363 0.7176 0.058 Uiso 1 1 calc R . .
H48B H 0.7687 0.3375 0.7507 0.058 Uiso 1 1 calc R . .
O43 O 0.98606(17) 0.8057(3) 0.59681(15) 0.0577(12) Uani 1 1 d . . .
C49 C 0.9645(3) 0.8915(4) 0.5689(2) 0.0520(17) Uani 1 1 d . . .
H49A H 0.9890 0.9500 0.5713 0.062 Uiso 1 1 calc R . .
H49B H 0.9326 0.9145 0.5818 0.062 Uiso 1 1 calc R . .
C50 C 0.9529(2) 0.8563(4) 0.5157(2) 0.0452(15) Uani 1 1 d . . .
H50A H 0.9773 0.8870 0.4948 0.054 Uiso 1 1 calc R . .
H50B H 0.9175 0.8750 0.5019 0.054 Uiso 1 1 calc R . .
C51 C 0.9594(3) 0.7401(5) 0.5194(2) 0.0602(19) Uani 1 1 d . . .
H51A H 0.9293 0.7043 0.5016 0.072 Uiso 1 1 calc R . .
H51B H 0.9907 0.7179 0.5052 0.072 Uiso 1 1 calc R . .
C52 C 0.9639(3) 0.7173(4) 0.5732(2) 0.0537(17) Uani 1 1 d . . .
H52A H 0.9297 0.7037 0.5837 0.064 Uiso 1 1 calc R . .
H52B H 0.9860 0.6560 0.5812 0.064 Uiso 1 1 calc R . .
O44 O 0.4952(7) 0.081(2) 0.7028(6) 0.068(5) Uani 0.50 1 d P A 1
C53 C 0.5000 0.0099(12) 0.7500 0.119(5) Uani 1 2 d S . .
H53A H 0.5307 -0.0349 0.7506 0.143 Uiso 0.50 1 calc PR A 1
H53B H 0.4693 -0.0349 0.7494 0.143 Uiso 0.50 1 calc PR A 1
C54 C 0.4852(15) 0.062(4) 0.7115(13) 0.104(13) Uani 0.50 1 d P A 2
H54A H 0.4473 0.0620 0.7046 0.125 Uiso 0.50 1 calc PR A 2
H54B H 0.5000 0.0345 0.6824 0.125 Uiso 0.50 1 calc PR A 2
C55 C 0.5067(3) 0.1797(7) 0.7250(3) 0.084(2) Uani 1 1 d . . .
H55A H 0.4871 0.2342 0.7054 0.100 Uiso 1 1 calc R A 1
H55B H 0.5437 0.1947 0.7254 0.100 Uiso 1 1 calc R A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O22 2.158(3) . ?
U1 O2 2.171(3) . ?
U1 O1 2.201(3) . ?
U1 N2 2.474(3) . ?
U1 O21 2.489(3) . ?
U1 O41 2.533(3) . ?
U1 N1 2.613(3) . ?
U1 O42 2.648(3) . ?
U1 Ni1 3.1340(6) . ?
Ni1 N22 1.813(4) . ?
Ni1 N21 1.858(4) . ?
Ni1 O21 1.875(3) . ?
Ni1 N2 1.928(3) . ?
O1 C1 1.319(5) . ?
O2 C20 1.342(5) . ?
N1 C7 1.292(6) . ?
N1 C8 1.452(5) . ?
N2 C13 1.454(5) . ?
N2 C14 1.504(5) . ?
C1 C2 1.405(6) . ?
C1 C6 1.408(6) . ?
C2 C3 1.378(7) . ?
C3 C4 1.389(7) . ?
C4 C5 1.383(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.439(6) . ?
C8 C13 1.396(6) . ?
C8 C9 1.405(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.371(7) . ?
C11 C12 1.384(6) . ?
C12 C13 1.408(6) . ?
C14 C15 1.526(6) . ?
C14 C34 1.550(6) . ?
C15 C16 1.395(6) . ?
C15 C20 1.410(6) . ?
C16 C17 1.401(6) . ?
C17 C18 1.387(7) . ?
C18 C19 1.370(7) . ?
C19 C20 1.413(6) . ?
O21 C21 1.339(5) . ?
O22 C40 1.345(5) . ?
N21 C27 1.310(6) . ?
N21 C28 1.432(6) . ?
N22 C33 1.364(6) . ?
N22 C34 1.477(5) . ?
C21 C22 1.396(7) . ?
C21 C26 1.413(6) . ?
C22 C23 1.377(6) . ?
C23 C24 1.388(7) . ?
C24 C25 1.364(8) . ?
C25 C26 1.412(6) . ?
C26 C27 1.436(7) . ?
C28 C29 1.387(6) . ?
C28 C33 1.412(7) . ?
C29 C30 1.372(8) . ?
C30 C31 1.400(8) . ?
C31 C32 1.377(7) . ?
C32 C33 1.419(7) . ?
C34 C35 1.525(6) . ?
C35 C36 1.386(6) . ?
C35 C40 1.404(6) . ?
C36 C37 1.392(6) . ?
C37 C38 1.373(7) . ?
C38 C39 1.385(7) . ?
C39 C40 1.403(6) . ?
O41 C41 1.441(6) . ?
O41 C44 1.458(6) . ?
C41 C42 1.500(8) . ?
C42 C43 1.466(10) . ?
C43 C44 1.486(8) . ?
O42 C45 1.406(7) . ?
O42 C48 1.440(6) . ?
C45 C46 1.445(8) . ?
C46 C47 1.482(8) . ?
C47 C48 1.511(7) . ?
O43 C52 1.401(6) . ?
O43 C49 1.421(6) . ?
C49 C50 1.512(8) . ?
C50 C51 1.513(7) . ?
C51 C52 1.482(8) . ?
O44 C55 1.42(3) . ?
O44 C53 1.57(3) . ?
C53 C54 1.27(4) 2_656 ?
C53 C54 1.27(4) . ?
C53 O44 1.57(3) 2_656 ?
C54 C55 1.64(4) . ?
C55 C55 1.446(14) 2_656 ?

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
O22 U1 O2 89.49(11) . . ?
O22 U1 O1 146.85(11) . . ?
O2 U1 O1 98.76(12) . . ?
O22 U1 N2 75.03(11) . . ?
O2 U1 N2 74.26(11) . . ?
O1 U1 N2 138.11(11) . . ?
O22 U1 O21 92.40(10) . . ?
O2 U1 O21 137.60(10) . . ?
O1 U1 O21 102.31(11) . . ?
N2 U1 O21 65.45(10) . . ?
O22 U1 O41 80.36(11) . . ?
O2 U1 O41 146.85(11) . . ?
O1 U1 O41 75.25(11) . . ?
N2 U1 O41 131.54(11) . . ?
O21 U1 O41 74.74(10) . . ?
O22 U1 N1 142.87(11) . . ?
O2 U1 N1 81.95(11) . . ?
O1 U1 N1 70.27(11) . . ?
N2 U1 N1 67.87(11) . . ?
O21 U1 N1 71.40(10) . . ?
O41 U1 N1 124.06(11) . . ?
O22 U1 O42 78.43(11) . . ?
O2 U1 O42 74.21(10) . . ?
O1 U1 O42 73.18(11) . . ?
N2 U1 O42 138.52(11) . . ?
O21 U1 O42 147.35(10) . . ?
O41 U1 O42 72.86(10) . . ?
N1 U1 O42 132.18(11) . . ?
O22 U1 Ni1 64.54(8) . . ?
O2 U1 Ni1 110.31(8) . . ?
O1 U1 Ni1 138.39(8) . . ?
N2 U1 Ni1 37.95(7) . . ?
O21 U1 Ni1 36.75(7) . . ?
O41 U1 Ni1 93.71(8) . . ?
N1 U1 Ni1 84.69(8) . . ?
O42 U1 Ni1 142.37(8) . . ?
N22 Ni1 N21 86.86(18) . . ?
N22 Ni1 O21 171.46(14) . . ?
N21 Ni1 O21 97.14(16) . . ?
N22 Ni1 N2 86.54(16) . . ?
N21 Ni1 N2 172.90(17) . . ?
O21 Ni1 N2 89.75(14) . . ?
N22 Ni1 U1 119.57(12) . . ?
N21 Ni1 U1 134.16(12) . . ?
O21 Ni1 U1 52.59(8) . . ?
N2 Ni1 U1 52.13(10) . . ?
C1 O1 U1 147.3(3) . . ?
C20 O2 U1 135.4(3) . . ?
C7 N1 C8 117.6(3) . . ?
C7 N1 U1 127.0(3) . . ?
C8 N1 U1 114.6(3) . . ?
C13 N2 C14 110.6(3) . . ?
C13 N2 Ni1 107.2(2) . . ?
C14 N2 Ni1 109.2(3) . . ?
C13 N2 U1 117.6(3) . . ?
C14 N2 U1 119.4(2) . . ?
Ni1 N2 U1 89.91(13) . . ?
O1 C1 C2 120.6(4) . . ?
O1 C1 C6 120.1(4) . . ?
C2 C1 C6 119.2(4) . . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 C4 120.7(4) . . ?
C5 C4 C3 118.6(5) . . ?
C4 C5 C6 122.5(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 118.1(4) . . ?
C1 C6 C7 123.7(4) . . ?
N1 C7 C6 128.7(4) . . ?
C13 C8 C9 119.9(4) . . ?
C13 C8 N1 118.1(4) . . ?
C9 C8 N1 122.0(4) . . ?
C10 C9 C8 120.5(4) . . ?
C11 C10 C9 120.0(4) . . ?
C10 C11 C12 120.2(4) . . ?
C11 C12 C13 121.2(4) . . ?
C8 C13 C12 117.8(4) . . ?
C8 C13 N2 121.3(4) . . ?
C12 C13 N2 120.8(4) . . ?
N2 C14 C15 116.3(4) . . ?
N2 C14 C34 111.6(3) . . ?
C15 C14 C34 115.6(4) . . ?
C16 C15 C20 117.3(4) . . ?
C16 C15 C14 115.9(4) . . ?
C20 C15 C14 126.6(4) . . ?
C15 C16 C17 123.7(5) . . ?
C18 C17 C16 117.6(5) . . ?
C19 C18 C17 120.7(4) . . ?
C18 C19 C20 121.7(5) . . ?
O2 C20 C15 123.5(4) . . ?
O2 C20 C19 117.4(4) . . ?
C15 C20 C19 119.1(4) . . ?
C21 O21 Ni1 125.9(3) . . ?
C21 O21 U1 130.4(3) . . ?
Ni1 O21 U1 90.66(11) . . ?
C40 O22 U1 167.8(3) . . ?
C27 N21 C28 123.4(4) . . ?
C27 N21 Ni1 124.5(3) . . ?
C28 N21 Ni1 112.0(3) . . ?
C33 N22 C34 123.3(4) . . ?
C33 N22 Ni1 114.0(3) . . ?
C34 N22 Ni1 113.3(3) . . ?
O21 C21 C22 118.9(4) . . ?
O21 C21 C26 122.7(4) . . ?
C22 C21 C26 118.4(4) . . ?
C23 C22 C21 121.3(5) . . ?
C22 C23 C24 120.5(5) . . ?
C25 C24 C23 119.4(5) . . ?
C24 C25 C26 121.5(5) . . ?
C25 C26 C21 118.7(5) . . ?
C25 C26 C27 117.3(4) . . ?
C21 C26 C27 123.9(4) . . ?
N21 C27 C26 125.7(4) . . ?
C29 C28 C33 122.4(5) . . ?
C29 C28 N21 126.4(5) . . ?
C33 C28 N21 111.1(4) . . ?
C30 C29 C28 119.2(5) . . ?
C29 C30 C31 120.2(5) . . ?
C32 C31 C30 120.9(5) . . ?
C31 C32 C33 120.4(5) . . ?
N22 C33 C28 115.4(4) . . ?
N22 C33 C32 127.8(5) . . ?
C28 C33 C32 116.8(5) . . ?
N22 C34 C35 111.5(4) . . ?
N22 C34 C14 102.7(3) . . ?
C35 C34 C14 120.9(4) . . ?
C36 C35 C40 118.4(4) . . ?
C36 C35 C34 118.7(4) . . ?
C40 C35 C34 122.7(4) . . ?
C35 C36 C37 122.4(4) . . ?
C38 C37 C36 118.9(5) . . ?
C37 C38 C39 120.1(4) . . ?
C38 C39 C40 121.3(5) . . ?
O22 C40 C39 119.4(4) . . ?
O22 C40 C35 121.8(4) . . ?
C39 C40 C35 118.8(4) . . ?
C41 O41 C44 108.2(4) . . ?
C41 O41 U1 124.6(3) . . ?
C44 O41 U1 126.9(3) . . ?
O41 C41 C42 104.7(5) . . ?
C43 C42 C41 105.1(5) . . ?
C42 C43 C44 101.4(6) . . ?
O41 C44 C43 106.0(5) . . ?
C45 O42 C48 107.1(4) . . ?
C45 O42 U1 129.7(3) . . ?
C48 O42 U1 119.9(3) . . ?
O42 C45 C46 111.3(6) . . ?
C45 C46 C47 103.9(5) . . ?
C46 C47 C48 103.9(4) . . ?
O42 C48 C47 106.1(4) . . ?
C52 O43 C49 105.9(4) . . ?
O43 C49 C50 107.3(5) . . ?
C49 C50 C51 103.1(5) . . ?
C52 C51 C50 104.9(5) . . ?
O43 C52 C51 105.6(5) . . ?
C55 O44 C53 100.7(11) . . ?
C54 C53 C54 115(5) 2_656 . ?
C54 C53 O44 110.3(19) 2_656 . ?
C54 C53 O44 13(2) . . ?
C54 C53 O44 13(2) 2_656 2_656 ?
C54 C53 O44 110.3(19) . 2_656 ?
O44 C53 O44 108(2) . 2_656 ?
C53 C54 C55 104(3) . . ?
O44 C55 C55 109.6(9) . 2_656 ?
O44 C55 C54 14.6(16) . . ?
C55 C55 C54 95.4(12) 2_656 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_cc398_2
_database_code_depnum_ccdc_archive 'CCDC 1539160'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H44 Co N4 O6 U, 1.5(C4 H8 O)'
_chemical_formula_sum            'C54 H56 Co N4 O7.50 U'
_chemical_formula_weight         1177.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'U Co N4 O6 C50 H50'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.2903(17)
_cell_length_b                   12.927(7)
_cell_length_c                   27.0396(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.065(6)
_cell_angle_gamma                90.00
_cell_volume                     9138(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1794
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.4411
_cell_measurement_theta_min      3.4266
_exptl_absorpt_coefficient_mu    3.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.272
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26327
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       25.5614  179.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00  -33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  179.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00   -6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -37.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  -89.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -57.0000  -90.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0069756000
_diffrn_orient_matrix_UB_12      -0.0282330000
_diffrn_orient_matrix_UB_13      -0.0221722000
_diffrn_orient_matrix_UB_21      0.0261610000
_diffrn_orient_matrix_UB_22      -0.0104177000
_diffrn_orient_matrix_UB_23      -0.0021740000
_diffrn_orient_matrix_UB_31      -0.0016096000
_diffrn_orient_matrix_UB_32      -0.0458977000
_diffrn_orient_matrix_UB_33      0.0141484000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9624
_reflns_number_total             13941
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         13941
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+14.5136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O61-C61 = O61-C64
 1.45 with sigma of 0.02
 C61-C62 = C62-C63 = C63-C64
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42B) \\sim Ueq, Uanis(C44B) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(H43C)=Sof(H43D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=
 Sof(H42D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H43A)=Sof(H43B)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(1)
 Fixed Sof: O61(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5)
 C63(0.5) H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C41B(H41C,
 H41D), C42B(H42C,H42D), C44B(H44C,H44D), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37),
 C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
# end Validation Reply Form
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.247611(7) 0.069056(17) 0.879487(7) 0.02770(6) Uani 1 d A . . .
Co1 Co 0.34624(3) -0.06249(7) 0.90943(3) 0.03231(17) Uani 1 d . . . .
O1 O 0.16986(15) 0.0819(4) 0.90302(13) 0.0434(11) Uani 1 d . . . .
O2 O 0.26588(14) 0.2333(3) 0.87530(12) 0.0321(8) Uani 1 d . . . .
N1 N 0.25357(17) 0.1100(4) 0.97427(15) 0.0269(9) Uani 1 d . . . .
N2 N 0.33672(16) 0.0860(4) 0.91707(15) 0.0278(10) Uani 1 d . . . .
C1 C 0.1409(2) 0.0763(5) 0.9395(2) 0.0343(12) Uani 1 d . . . .
C2 C 0.0880(2) 0.0611(6) 0.9301(2) 0.0439(15) Uani 1 d . . . .
H2 H 0.0728 0.0558 0.8967 0.053 Uiso 1 calc . . R .
C3 C 0.0581(2) 0.0537(6) 0.9679(2) 0.0485(17) Uani 1 d . . . .
H3 H 0.0224 0.0412 0.9607 0.058 Uiso 1 calc . . R .
C4 C 0.0788(2) 0.0640(6) 1.0172(2) 0.0490(16) Uani 1 d . . . .
H4 H 0.0576 0.0606 1.0435 0.059 Uiso 1 calc . . R .
C5 C 0.1308(2) 0.0794(6) 1.0270(2) 0.0447(15) Uani 1 d . . . .
H5 H 0.1453 0.0853 1.0606 0.054 Uiso 1 calc . . R .
C6 C 0.1628(2) 0.0866(5) 0.9888(2) 0.0334(12) Uani 1 d . . . .
C7 C 0.2162(2) 0.1033(5) 1.0026(2) 0.0323(12) Uani 1 d . . . .
H7 H 0.2260 0.1105 1.0372 0.039 Uiso 1 calc . . R .
C8 C 0.3045(2) 0.1254(4) 0.99842(18) 0.0282(11) Uani 1 d . . . .
C9 C 0.3147(2) 0.1567(5) 1.04803(19) 0.0330(12) Uani 1 d . . . .
H9 H 0.2869 0.1738 1.0663 0.040 Uiso 1 calc . . R .
C10 C 0.3637(2) 0.1635(5) 1.0711(2) 0.0388(14) Uani 1 d . . . .
H10 H 0.3697 0.1850 1.1048 0.047 Uiso 1 calc . . R .
C11 C 0.4044(2) 0.1385(6) 1.0444(2) 0.0419(15) Uani 1 d . . . .
H11 H 0.4385 0.1405 1.0601 0.050 Uiso 1 calc . . R .
C12 C 0.3952(2) 0.1109(5) 0.9951(2) 0.0354(13) Uani 1 d . . . .
H12 H 0.4233 0.0931 0.9774 0.042 Uiso 1 calc . . R .
C13 C 0.3455(2) 0.1080(4) 0.96987(19) 0.0296(11) Uani 1 d . . . .
C14 C 0.3745(2) 0.1441(5) 0.89005(18) 0.0298(12) Uani 1 d . . . .
H14 H 0.4025 0.1627 0.9165 0.036 Uiso 1 calc . . R .
C15 C 0.3565(2) 0.2485(5) 0.86741(18) 0.0327(12) Uani 1 d . . . .
C16 C 0.3949(3) 0.3137(6) 0.8547(2) 0.0436(15) Uani 1 d . . . .
H16 H 0.4291 0.2888 0.8575 0.052 Uiso 1 calc . . R .
C17 C 0.3854(3) 0.4137(6) 0.8380(3) 0.056(2) Uani 1 d . . . .
H17 H 0.4126 0.4561 0.8293 0.068 Uiso 1 calc . . R .
C18 C 0.3367(3) 0.4508(6) 0.8342(3) 0.0575(19) Uani 1 d . . . .
H18 H 0.3297 0.5192 0.8225 0.069 Uiso 1 calc . . R .
C19 C 0.2976(3) 0.3896(5) 0.8472(2) 0.0426(15) Uani 1 d . . . .
H19 H 0.2639 0.4173 0.8450 0.051 Uiso 1 calc . . R .
C20 C 0.3058(2) 0.2868(5) 0.86358(18) 0.0324(12) Uani 1 d . . . .
O21 O 0.27995(15) -0.0885(3) 0.92647(13) 0.0320(9) Uani 1 d . . . .
O22 O 0.29279(14) 0.0413(3) 0.81859(13) 0.0341(9) Uani 1 d . . . .
N21 N 0.3641(2) -0.2005(4) 0.90073(16) 0.0419(13) Uani 1 d . . . .
N22 N 0.40180(18) -0.0295(4) 0.87921(16) 0.0370(11) Uani 1 d . . . .
C21 C 0.2591(2) -0.1825(5) 0.93207(18) 0.0350(13) Uani 1 d . . . .
C22 C 0.2112(2) -0.1868(5) 0.9494(2) 0.0420(14) Uani 1 d . . . .
H22 H 0.1950 -0.1244 0.9577 0.050 Uiso 1 calc . . R .
C23 C 0.1865(3) -0.2805(6) 0.9549(2) 0.0520(18) Uani 1 d . . . .
H23 H 0.1539 -0.2820 0.9672 0.062 Uiso 1 calc . . R .
C24 C 0.2094(3) -0.3715(6) 0.9423(2) 0.056(2) Uani 1 d . . . .
H24 H 0.1922 -0.4356 0.9449 0.067 Uiso 1 calc . . R .
C25 C 0.2564(3) -0.3691(5) 0.9262(2) 0.057(2) Uani 1 d . . . .
H25 H 0.2717 -0.4324 0.9178 0.069 Uiso 1 calc . . R .
C26 C 0.2836(3) -0.2755(5) 0.9216(2) 0.0433(15) Uani 1 d . . . .
C27 C 0.3337(3) -0.2815(5) 0.9063(2) 0.0513(19) Uani 1 d . . . .
H27 H 0.3465 -0.3482 0.8996 0.062 Uiso 1 calc . . R .
C28 C 0.4126(3) -0.2083(6) 0.8816(2) 0.0457(17) Uani 1 d . . . .
C29 C 0.4390(3) -0.3012(7) 0.8758(2) 0.059(2) Uani 1 d . . . .
H29 H 0.4263 -0.3650 0.8869 0.071 Uiso 1 calc . . R .
C30 C 0.4835(3) -0.2970(8) 0.8535(3) 0.075(3) Uani 1 d . . . .
H30 H 0.5020 -0.3589 0.8490 0.090 Uiso 1 calc . . R .
C31 C 0.5019(3) -0.2037(9) 0.8376(3) 0.070(3) Uani 1 d . . . .
H31 H 0.5328 -0.2028 0.8224 0.084 Uiso 1 calc . . R .
C32 C 0.4761(2) -0.1114(7) 0.8434(2) 0.0531(19) Uani 1 d . . . .
H32 H 0.4889 -0.0483 0.8317 0.064 Uiso 1 calc . . R .
C33 C 0.4306(2) -0.1125(6) 0.8671(2) 0.0425(16) Uani 1 d . . . .
C34 C 0.4011(2) 0.0710(5) 0.85411(19) 0.0363(13) Uani 1 d . . . .
H34 H 0.4373 0.0944 0.8544 0.044 Uiso 1 calc . . R .
C35 C 0.3790(2) 0.0603(5) 0.79946(19) 0.0363(13) Uani 1 d . . . .
C36 C 0.4122(2) 0.0601(6) 0.7624(2) 0.0429(15) Uani 1 d . . . .
H36 H 0.4473 0.0759 0.7712 0.051 Uiso 1 calc . . R .
C37 C 0.3957(3) 0.0377(6) 0.7134(2) 0.0469(17) Uani 1 d . . . .
H37 H 0.4193 0.0375 0.6891 0.056 Uiso 1 calc . . R .
C38 C 0.3457(3) 0.0162(6) 0.7001(2) 0.0469(16) Uani 1 d . . . .
H38 H 0.3342 0.0009 0.6664 0.056 Uiso 1 calc . . R .
C39 C 0.3112(2) 0.0164(5) 0.73559(19) 0.0389(14) Uani 1 d . . . .
H39 H 0.2762 0.0009 0.7260 0.047 Uiso 1 calc . . R .
C40 C 0.3274(2) 0.0389(5) 0.7850(2) 0.0339(12) Uani 1 d . . . .
O41 O 0.18866(15) 0.1437(4) 0.80289(14) 0.0398(10) Uani 1 d . . . .
O42 O 0.19771(18) -0.0824(4) 0.83899(15) 0.0474(11) Uani 1 d . . . .
C41 C 0.2079(3) 0.2108(8) 0.7687(3) 0.053(2) Uani 0.838(9) d A 1 . .
H41A H 0.2348 0.1757 0.7519 0.063 Uiso 0.838(9) calc A 1 R .
H41B H 0.2231 0.2727 0.7860 0.063 Uiso 0.838(9) calc A 1 R .
C42 C 0.1646(3) 0.2418(7) 0.7314(2) 0.0410(19) Uani 0.838(9) d A 1 . .
H42A H 0.1689 0.3136 0.7197 0.049 Uiso 0.838(9) calc A 1 R .
H42B H 0.1615 0.1946 0.7024 0.049 Uiso 0.838(9) calc A 1 R .
C43 C 0.1194(3) 0.2328(7) 0.7602(3) 0.064(2) Uani 1 d . . . .
H43A H 0.1142 0.2972 0.7788 0.077 Uiso 0.838(9) calc A 1 R .
H43B H 0.0879 0.2170 0.7381 0.077 Uiso 0.838(9) calc A 1 R .
H43C H 0.1141 0.3044 0.7478 0.077 Uiso 0.162(9) d A 2 R .
H43D H 0.0864 0.2036 0.7680 0.077 Uiso 0.162(9) d A 2 R .
C44 C 0.1336(3) 0.1456(9) 0.7946(3) 0.066(3) Uani 0.838(9) d A 1 . .
H44A H 0.1188 0.1558 0.8264 0.079 Uiso 0.838(9) calc A 1 R .
H44B H 0.1206 0.0795 0.7796 0.079 Uiso 0.838(9) calc A 1 R .
C41B C 0.1693(16) 0.093(5) 0.7540(12) 0.067(18) Uani 0.162(9) d A 2 . .
H41C H 0.1979 0.0709 0.7353 0.080 Uiso 0.162(9) calc A 2 R .
H41D H 0.1473 0.0326 0.7591 0.080 Uiso 0.162(9) calc A 2 R .
C42B C 0.1392(17) 0.180(4) 0.7279(16) 0.053(11) Uani 0.162(9) d A 2 . U
H42C H 0.1620 0.2240 0.7100 0.064 Uiso 0.162(9) calc A 2 R .
H42D H 0.1121 0.1517 0.7034 0.064 Uiso 0.162(9) calc A 2 R .
C44B C 0.1597(19) 0.231(4) 0.8083(16) 0.063(13) Uani 0.162(9) d A 2 . U
H44C H 0.1813 0.2939 0.8099 0.076 Uiso 0.162(9) calc A 2 R .
H44D H 0.1421 0.2269 0.8388 0.076 Uiso 0.162(9) calc A 2 R .
C45 C 0.2163(3) -0.1521(7) 0.8035(3) 0.066(2) Uani 1 d A . . .
H45A H 0.2425 -0.1995 0.8198 0.079 Uiso 1 calc . . R .
H45B H 0.2312 -0.1136 0.7769 0.079 Uiso 1 calc . . R .
C46 C 0.1683(4) -0.2118(7) 0.7826(3) 0.077(3) Uani 1 d . . . .
H46A H 0.1503 -0.1753 0.7537 0.092 Uiso 1 calc A . R .
H46B H 0.1772 -0.2824 0.7724 0.092 Uiso 1 calc . . R .
C47 C 0.1368(4) -0.2152(8) 0.8238(4) 0.087(3) Uani 1 d A . . .
H47A H 0.1486 -0.2698 0.8480 0.104 Uiso 1 calc . . R .
H47B H 0.1004 -0.2273 0.8119 0.104 Uiso 1 calc . . R .
C48 C 0.1445(3) -0.1113(7) 0.8459(4) 0.069(2) Uani 1 d A . . .
H48A H 0.1395 -0.1126 0.8817 0.083 Uiso 1 calc . . R .
H48B H 0.1201 -0.0612 0.8288 0.083 Uiso 1 calc . . R .
O51 O 0.5138(2) 0.1898(5) 0.90199(18) 0.0664(15) Uani 1 d . . . .
C51 C 0.5355(3) 0.1054(7) 0.9303(3) 0.065(2) Uani 1 d . . . .
H51A H 0.5681 0.0841 0.9180 0.078 Uiso 1 calc . . R .
H51B H 0.5118 0.0456 0.9276 0.078 Uiso 1 calc . . R .
C52 C 0.5448(3) 0.1410(7) 0.9833(3) 0.057(2) Uani 1 d . . . .
H52A H 0.5200 0.1088 1.0038 0.068 Uiso 1 calc . . R .
H52B H 0.5799 0.1235 0.9977 0.068 Uiso 1 calc . . R .
C53 C 0.5375(3) 0.2559(7) 0.9806(3) 0.070(2) Uani 1 d . . . .
H53A H 0.5054 0.2765 0.9941 0.084 Uiso 1 calc . . R .
H53B H 0.5666 0.2923 0.9993 0.084 Uiso 1 calc . . R .
C54 C 0.5349(3) 0.2796(7) 0.9263(3) 0.061(2) Uani 1 d . . . .
H54A H 0.5128 0.3405 0.9178 0.073 Uiso 1 calc . . R .
H54B H 0.5694 0.2939 0.9164 0.073 Uiso 1 calc . . R .
O61 O 0.5081(8) 0.4171(16) 0.7974(7) 0.093(6) Uani 0.50 d B -1 D .
C61 C 0.4920(6) 0.3201(15) 0.7708(8) 0.068(5) Uani 0.50 d B -1 D .
H61A H 0.5181 0.2663 0.7800 0.082 Uiso 0.50 calc B -1 R .
H61B H 0.4596 0.2964 0.7827 0.082 Uiso 0.50 calc B -1 R .
C62 C 0.4845(15) 0.328(3) 0.7166(11) 0.181(19) Uani 0.50 d B -1 D U
H62A H 0.4536 0.2898 0.7024 0.218 Uiso 0.50 calc B -1 R .
H62B H 0.5146 0.3029 0.7011 0.218 Uiso 0.50 calc B -1 R .
C63 C 0.4779(14) 0.443(3) 0.7119(14) 0.135(18) Uani 0.50 d B -1 D .
H63A H 0.4411 0.4612 0.7096 0.162 Uiso 0.50 calc B -1 R .
H63B H 0.4919 0.4680 0.6815 0.162 Uiso 0.50 calc B -1 R .
C64 C 0.506(2) 0.492(2) 0.7576(14) 0.109(14) Uani 0.50 d B -1 D .
H64A H 0.5413 0.5111 0.7509 0.131 Uiso 0.50 calc B -1 R .
H64B H 0.4883 0.5552 0.7668 0.131 Uiso 0.50 calc B -1 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Co1 3.1349(9) . ?
U1 O1 2.211(4) . ?
U1 O2 2.182(4) . ?
U1 N1 2.605(4) . ?
U1 N2 2.463(4) . ?
U1 O21 2.502(4) . ?
U1 O22 2.160(3) . ?
U1 O41 2.635(4) . ?
U1 O42 2.540(5) . ?
Co1 N2 1.949(5) . ?
Co1 O21 1.880(4) . ?
Co1 N21 1.865(6) . ?
Co1 N22 1.798(5) . ?
O1 C1 1.310(6) . ?
O2 C20 1.323(7) . ?
N1 C7 1.310(6) . ?
N1 C8 1.440(7) . ?
N2 C13 1.450(6) . ?
N2 C14 1.497(7) . ?
C1 C2 1.401(8) . ?
C1 C6 1.403(7) . ?
C2 C3 1.358(8) . ?
C3 C4 1.391(9) . ?
C4 C5 1.379(9) . ?
C5 C6 1.404(8) . ?
C6 C7 1.430(8) . ?
C8 C9 1.400(7) . ?
C8 C13 1.409(7) . ?
C9 C10 1.372(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.378(8) . ?
C12 C13 1.407(8) . ?
C14 C15 1.536(8) . ?
C14 C34 1.571(8) . ?
C15 C16 1.386(8) . ?
C15 C20 1.416(8) . ?
C16 C17 1.383(10) . ?
C17 C18 1.361(11) . ?
C18 C19 1.371(9) . ?
C19 C20 1.410(8) . ?
O21 C21 1.347(7) . ?
O22 C40 1.351(6) . ?
N21 C27 1.335(9) . ?
N21 C28 1.431(8) . ?
N22 C33 1.372(8) . ?
N22 C34 1.466(8) . ?
C21 C22 1.391(8) . ?
C21 C26 1.407(8) . ?
C22 C23 1.390(9) . ?
C23 C24 1.381(10) . ?
C24 C25 1.352(10) . ?
C25 C26 1.418(10) . ?
C26 C27 1.424(9) . ?
C28 C29 1.403(9) . ?
C28 C33 1.396(10) . ?
C29 C30 1.374(11) . ?
C30 C31 1.384(13) . ?
C31 C32 1.389(11) . ?
C32 C33 1.416(9) . ?
C34 C35 1.536(7) . ?
C35 C36 1.398(7) . ?
C35 C40 1.399(8) . ?
C36 C37 1.381(8) . ?
C37 C38 1.355(9) . ?
C38 C39 1.388(8) . ?
C39 C40 1.390(7) . ?
O41 C41 1.402(9) . ?
O41 C44 1.440(9) . ?
O41 C41B 1.52(4) . ?
O41 C44B 1.38(5) . ?
O42 C45 1.440(8) . ?
O42 C48 1.478(9) . ?
C41 C42 1.494(10) . ?
C42 C43 1.494(10) . ?
C43 C44 1.482(12) . ?
C43 C42B 1.26(4) . ?
C43 C44B 1.59(4) . ?
C41B C42B 1.51(7) . ?
C45 C46 1.535(11) . ?
C46 C47 1.458(11) . ?
C47 C48 1.475(12) . ?
O51 C51 1.418(9) . ?
O51 C54 1.418(10) . ?
C51 C52 1.501(10) . ?
C52 C53 1.499(12) . ?
C53 C54 1.495(10) . ?
O61 C61 1.486(17) . ?
O61 C64 1.444(18) . ?
C61 C62 1.461(18) . ?
C62 C63 1.504(19) . ?
C63 C64 1.513(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 Co1 137.01(12) . . ?
O1 U1 N1 70.30(13) . . ?
O1 U1 N2 137.97(13) . . ?
O1 U1 O21 100.97(15) . . ?
O1 U1 O41 73.36(13) . . ?
O1 U1 O42 74.39(16) . . ?
O2 U1 Co1 111.13(10) . . ?
O2 U1 O1 99.03(17) . . ?
O2 U1 N1 82.11(14) . . ?
O2 U1 N2 74.34(15) . . ?
O2 U1 O21 138.91(13) . . ?
O2 U1 O41 73.58(14) . . ?
O2 U1 O42 146.53(14) . . ?
N1 U1 Co1 83.92(10) . . ?
N1 U1 O41 131.91(14) . . ?
N2 U1 Co1 38.44(11) . . ?
N2 U1 N1 67.69(14) . . ?
N2 U1 O21 66.75(14) . . ?
N2 U1 O41 138.30(14) . . ?
N2 U1 O42 132.21(15) . . ?
O21 U1 Co1 36.84(9) . . ?
O21 U1 N1 71.59(13) . . ?
O21 U1 O41 146.87(14) . . ?
O21 U1 O42 73.95(14) . . ?
O22 U1 Co1 66.45(10) . . ?
O22 U1 O1 146.28(14) . . ?
O22 U1 O2 88.85(15) . . ?
O22 U1 N1 143.42(14) . . ?
O22 U1 N2 75.73(13) . . ?
O22 U1 O21 93.86(14) . . ?
O22 U1 O41 77.68(13) . . ?
O22 U1 O42 81.02(15) . . ?
O41 U1 Co1 143.45(9) . . ?
O42 U1 Co1 93.94(11) . . ?
O42 U1 N1 123.74(14) . . ?
O42 U1 O41 73.10(15) . . ?
N2 Co1 U1 51.77(13) . . ?
O21 Co1 U1 52.94(12) . . ?
O21 Co1 N2 91.00(17) . . ?
N21 Co1 U1 134.28(17) . . ?
N21 Co1 N2 172.6(2) . . ?
N21 Co1 O21 96.4(2) . . ?
N22 Co1 U1 116.33(16) . . ?
N22 Co1 N2 86.3(2) . . ?
N22 Co1 O21 166.50(18) . . ?
N22 Co1 N21 86.7(2) . . ?
C1 O1 U1 147.3(3) . . ?
C20 O2 U1 134.9(4) . . ?
C7 N1 U1 126.2(4) . . ?
C7 N1 C8 117.6(4) . . ?
C8 N1 U1 115.5(3) . . ?
Co1 N2 U1 89.78(17) . . ?
C13 N2 U1 118.0(3) . . ?
C13 N2 Co1 106.8(3) . . ?
C13 N2 C14 109.7(4) . . ?
C14 N2 U1 119.7(3) . . ?
C14 N2 Co1 110.1(3) . . ?
O1 C1 C2 121.1(5) . . ?
O1 C1 C6 119.8(5) . . ?
C2 C1 C6 119.1(5) . . ?
C3 C2 C1 121.1(6) . . ?
C2 C3 C4 121.0(6) . . ?
C5 C4 C3 118.6(6) . . ?
C4 C5 C6 121.8(6) . . ?
C1 C6 C5 118.4(5) . . ?
C1 C6 C7 123.8(5) . . ?
C5 C6 C7 117.9(5) . . ?
N1 C7 C6 129.4(5) . . ?
C9 C8 N1 123.4(5) . . ?
C9 C8 C13 119.3(5) . . ?
C13 C8 N1 117.3(4) . . ?
C10 C9 C8 122.0(5) . . ?
C9 C10 C11 119.1(5) . . ?
C12 C11 C10 119.7(5) . . ?
C11 C12 C13 122.3(6) . . ?
C8 C13 N2 121.3(5) . . ?
C12 C13 N2 121.6(5) . . ?
C12 C13 C8 117.1(5) . . ?
N2 C14 C15 116.3(4) . . ?
N2 C14 C34 111.1(5) . . ?
C15 C14 C34 114.9(4) . . ?
C16 C15 C14 115.6(5) . . ?
C16 C15 C20 118.3(6) . . ?
C20 C15 C14 125.8(5) . . ?
C17 C16 C15 122.5(7) . . ?
C18 C17 C16 119.4(7) . . ?
C17 C18 C19 120.1(7) . . ?
C18 C19 C20 122.0(7) . . ?
O2 C20 C15 124.3(5) . . ?
O2 C20 C19 118.0(5) . . ?
C19 C20 C15 117.7(6) . . ?
Co1 O21 U1 90.22(15) . . ?
C21 O21 U1 132.1(3) . . ?
C21 O21 Co1 126.0(4) . . ?
C40 O22 U1 168.3(4) . . ?
C27 N21 Co1 125.1(5) . . ?
C27 N21 C28 123.5(6) . . ?
C28 N21 Co1 111.0(5) . . ?
C33 N22 Co1 114.7(5) . . ?
C33 N22 C34 124.3(5) . . ?
C34 N22 Co1 116.7(4) . . ?
O21 C21 C22 117.9(5) . . ?
O21 C21 C26 123.2(6) . . ?
C22 C21 C26 118.9(6) . . ?
C23 C22 C21 121.4(7) . . ?
C24 C23 C22 119.6(7) . . ?
C25 C24 C23 119.9(7) . . ?
C24 C25 C26 122.3(7) . . ?
C21 C26 C25 117.8(6) . . ?
C21 C26 C27 124.2(6) . . ?
C25 C26 C27 118.1(6) . . ?
N21 C27 C26 125.0(6) . . ?
C29 C28 N21 124.8(7) . . ?
C33 C28 N21 112.3(6) . . ?
C33 C28 C29 122.8(7) . . ?
C30 C29 C28 118.0(8) . . ?
C29 C30 C31 120.7(8) . . ?
C30 C31 C32 121.6(8) . . ?
C31 C32 C33 119.2(8) . . ?
N22 C33 C28 114.5(6) . . ?
N22 C33 C32 127.9(7) . . ?
C28 C33 C32 117.6(6) . . ?
N22 C34 C14 103.4(4) . . ?
N22 C34 C35 110.5(5) . . ?
C35 C34 C14 120.2(5) . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 C40 117.4(5) . . ?
C40 C35 C34 122.9(5) . . ?
C37 C36 C35 122.2(6) . . ?
C38 C37 C36 119.6(6) . . ?
C37 C38 C39 120.3(6) . . ?
C38 C39 C40 120.6(6) . . ?
O22 C40 C35 120.7(5) . . ?
O22 C40 C39 119.5(5) . . ?
C39 C40 C35 119.9(5) . . ?
C41 O41 U1 121.5(4) . . ?
C41 O41 C44 108.3(6) . . ?
C41 O41 C41B 79(2) . . ?
C44 O41 U1 128.8(4) . . ?
C44 O41 C41B 68.4(17) . . ?
C41B O41 U1 130(2) . . ?
C44B O41 U1 120.2(17) . . ?
C44B O41 C41 79(2) . . ?
C44B O41 C44 56(2) . . ?
C44B O41 C41B 108(3) . . ?
C45 O42 U1 125.0(4) . . ?
C45 O42 C48 108.6(6) . . ?
C48 O42 U1 126.3(4) . . ?
O41 C41 C42 108.0(6) . . ?
C43 C42 C41 102.6(6) . . ?
C42 C43 C44B 86(2) . . ?
C44 C43 C42 103.0(6) . . ?
C44 C43 C44B 51(2) . . ?
C42B C43 C42 43(2) . . ?
C42B C43 C44 86(2) . . ?
C42B C43 C44B 106(2) . . ?
O41 C44 C43 107.1(7) . . ?
C42B C41B O41 101(4) . . ?
C43 C42B C41B 108(3) . . ?
O41 C44B C43 105(3) . . ?
O42 C45 C46 103.6(6) . . ?
C47 C46 C45 104.3(6) . . ?
C46 C47 C48 102.5(8) . . ?
C47 C48 O42 105.7(7) . . ?
C54 O51 C51 105.4(5) . . ?
O51 C51 C52 107.1(7) . . ?
C53 C52 C51 104.5(6) . . ?
C54 C53 C52 104.1(7) . . ?
O51 C54 C53 105.2(7) . . ?
C64 O61 C61 102.6(17) . . ?
C62 C61 O61 116(2) . . ?
C61 C62 C63 99(3) . . ?
C62 C63 C64 108(3) . . ?
O61 C64 C63 108(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.1388 0.0000 0.0000 1.0000 -0.0222 -0.0022 0.0141
0 0 -1 0.1335 -0.0000 -0.0000 -1.0000 0.0222 0.0022 -0.0141
1 -1 1 0.1402 1.0000 -1.0000 1.0000 -0.0009 0.0344 0.0584
1 0 -1 0.2018 1.0000 -0.0000 -1.0000 0.0152 0.0283 -0.0158
-1 0 2 0.1644 -1.0000 0.0000 2.0000 -0.0374 -0.0305 0.0299
0 1 -1 0.1556 0.0000 1.0000 -1.0000 -0.0061 -0.0082 -0.0600
-1 -1 -1 0.1979 -1.0000 -1.0000 -1.0000 0.0574 -0.0136 0.0334
-1 0 0 0.1762 -1.0000 0.0000 -0.0000 0.0070 -0.0262 0.0016
1 0 0 0.1722 1.0000 -0.0000 0.0000 -0.0070 0.0262 -0.0016
-2 1 1 0.1447 -2.0000 1.0000 1.0000 -0.0365 -0.0649 -0.0285
1 1 2 0.2036 1.0000 1.0000 2.0000 -0.0796 0.0114 -0.0192

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT411_cc398_2             
;
PROBLEM: Short Inter H...H Contact  H18    ..  H41C    ..       1.78 Ang.  
RESPONSE: These short contacts imply in both case disordered THF molecule with a non entire occupation coefficient. 
;
####################################################################### 
# 
# 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_cc335
_database_code_depnum_ccdc_archive 'CCDC 1539157'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C70 H58 N10 O4 U2, 2(I), 3(C5 H5 N)'
_chemical_formula_sum            'C85 H73 I2 N13 O4 U2'
_chemical_formula_weight         2070.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'U2 N4 O4 C100 H100 I2'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.3578(11)
_cell_length_b                   15.3976(7)
_cell_length_c                   38.2404(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.910(5)
_cell_angle_gamma                90
_cell_volume                     7864.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5366
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.3929
_cell_measurement_theta_min      3.3532
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    4.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.056
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            31445
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   73.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  179.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  179.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -7.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -57.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -58.00    6.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -19.0000   30.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0053506000
_diffrn_orient_matrix_UB_12      -0.0421397000
_diffrn_orient_matrix_UB_13      -0.0072598000
_diffrn_orient_matrix_UB_21      -0.0527766000
_diffrn_orient_matrix_UB_22      -0.0048918000
_diffrn_orient_matrix_UB_23      -0.0004064000
_diffrn_orient_matrix_UB_31      -0.0018420000
_diffrn_orient_matrix_UB_32      0.0180043000
_diffrn_orient_matrix_UB_33      -0.0170679000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11157
_reflns_number_total             16050
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.350
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         16050
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+47.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N47 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C14(H14), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10),
 C11(H11), C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.64690(3) 0.07447(3) 0.37954(2) 0.03097(12) Uani 1 1 d . . . . .
U2 U 0.56087(3) 0.32466(3) 0.38374(2) 0.03003(12) Uani 1 1 d . . . . .
O1 O 0.6082(6) 0.0664(6) 0.32459(18) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.6789(6) 0.0276(5) 0.43123(19) 0.0349(19) Uani 1 1 d . . . . .
O21 O 0.5153(6) 0.3555(5) 0.43544(19) 0.0333(19) Uani 1 1 d . . . . .
O22 O 0.6117(5) 0.3429(5) 0.33096(17) 0.0283(18) Uani 1 1 d . . . . .
N1 N 0.7572(7) 0.1773(6) 0.3452(2) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.6921(7) 0.2092(6) 0.4088(2) 0.031(2) Uani 1 1 d . . . . .
N21 N 0.5111(7) 0.1813(6) 0.4060(2) 0.028(2) Uani 1 1 d . . . . .
N22 N 0.4623(7) 0.2250(6) 0.3420(2) 0.032(2) Uani 1 1 d . . . . .
N41 N 0.8388(7) 0.0279(6) 0.3770(2) 0.035(2) Uani 1 1 d . . . . .
N42 N 0.6816(8) -0.0947(7) 0.3684(3) 0.042(3) Uani 1 1 d . . . . .
N43 N 0.4882(8) -0.0222(7) 0.3865(3) 0.041(3) Uani 1 1 d . . . . .
N44 N 0.7205(8) 0.4105(6) 0.3997(3) 0.040(3) Uani 1 1 d . . . . .
N45 N 0.5358(8) 0.4955(6) 0.3757(3) 0.041(3) Uani 1 1 d . . . . .
N46 N 0.3750(8) 0.3731(6) 0.3741(3) 0.037(2) Uani 1 1 d . . . . .
C0AA C 0.7585(13) -0.2578(10) 0.3508(5) 0.066(5) Uani 1 1 d . . . . .
H0AA H 0.786192 -0.312506 0.344820 0.079 Uiso 1 1 calc R . . . .
C1 C 0.6364(10) 0.0820(8) 0.2910(3) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.5851(11) 0.0435(8) 0.2642(3) 0.047(4) Uani 1 1 d . . . . .
H2 H 0.530577 0.005949 0.268946 0.057 Uiso 1 1 calc R . . . .
C3 C 0.6120(13) 0.0589(9) 0.2301(3) 0.057(4) Uani 1 1 d . . . . .
H3 H 0.577910 0.029662 0.211599 0.068 Uiso 1 1 calc R . . . .
C4 C 0.6877(13) 0.1163(10) 0.2226(3) 0.061(5) Uani 1 1 d . . . . .
H4 H 0.704838 0.127596 0.199066 0.073 Uiso 1 1 calc R . . . .
C5 C 0.7379(12) 0.1566(8) 0.2493(3) 0.050(4) Uani 1 1 d . . . . .
H5 H 0.790568 0.195616 0.243985 0.060 Uiso 1 1 calc R . . . .
C6 C 0.7135(9) 0.1418(8) 0.2852(3) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.7691(9) 0.1873(7) 0.3117(3) 0.034(3) Uani 1 1 d . . . . .
H7 H 0.818324 0.227626 0.304318 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8282(8) 0.2166(7) 0.3685(3) 0.028(3) Uani 1 1 d . . . . .
C9 C 0.9263(10) 0.2310(8) 0.3602(3) 0.042(3) Uani 1 1 d . . . . .
H9 H 0.947876 0.221180 0.336946 0.051 Uiso 1 1 calc R . . . .
C10 C 0.9938(10) 0.2596(9) 0.3851(3) 0.049(4) Uani 1 1 d . . . . .
H10 H 1.061691 0.269738 0.379339 0.059 Uiso 1 1 calc R . . . .
C11 C 0.9614(10) 0.2731(9) 0.4184(3) 0.048(3) Uani 1 1 d . . . . .
H11 H 1.007847 0.293816 0.435537 0.058 Uiso 1 1 calc R . . . .
C12 C 0.8633(9) 0.2576(8) 0.4282(3) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.843329 0.265979 0.451675 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7945(9) 0.2294(7) 0.4027(3) 0.030(3) Uani 1 1 d . . . . .
C14 C 0.6578(9) 0.2049(7) 0.4453(3) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.661712 0.264636 0.455443 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7111(9) 0.1438(8) 0.4700(3) 0.032(3) Uani 1 1 d . . . . .
C16 C 0.7531(9) 0.1721(8) 0.5016(3) 0.036(3) Uani 1 1 d . . . . .
H16 H 0.749915 0.231835 0.507729 0.043 Uiso 1 1 calc R . . . .
C17 C 0.7999(9) 0.1133(9) 0.5243(3) 0.040(3) Uani 1 1 d . . . . .
H17 H 0.828241 0.133334 0.545799 0.048 Uiso 1 1 calc R . . . .
C18 C 0.8054(10) 0.0259(9) 0.5159(3) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.838433 -0.013748 0.531249 0.049 Uiso 1 1 calc R . . . .
C19 C 0.7625(10) -0.0027(9) 0.4852(3) 0.042(3) Uani 1 1 d . . . . .
H19 H 0.764102 -0.062687 0.479472 0.050 Uiso 1 1 calc R . . . .
C20 C 0.7167(9) 0.0562(8) 0.4625(3) 0.033(3) Uani 1 1 d . . . . .
C21 C 0.4776(8) 0.3210(8) 0.4649(3) 0.031(3) Uani 1 1 d . . . . .
C22 C 0.4338(9) 0.3716(9) 0.4895(3) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.426129 0.432137 0.485397 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3995(10) 0.3352(10) 0.5210(3) 0.048(4) Uani 1 1 d . . . . .
H23 H 0.370695 0.370906 0.538469 0.057 Uiso 1 1 calc R . . . .
C24 C 0.4086(10) 0.2464(9) 0.5261(3) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.386336 0.220810 0.547213 0.056 Uiso 1 1 calc R . . . .
C25 C 0.4494(9) 0.1962(9) 0.5009(3) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.453609 0.135239 0.504519 0.047 Uiso 1 1 calc R . . . .
C26 C 0.4859(9) 0.2316(8) 0.4696(2) 0.030(3) Uani 1 1 d . . . . .
C27 C 0.5427(8) 0.1765(7) 0.4438(3) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.538195 0.114531 0.451407 0.034 Uiso 1 1 calc R . . . .
C28 C 0.4126(9) 0.1644(8) 0.3966(3) 0.035(3) Uani 1 1 d . . . . .
C29 C 0.3355(9) 0.1293(7) 0.4179(3) 0.033(3) Uani 1 1 d . . . . .
H29 H 0.349094 0.116613 0.441828 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2425(10) 0.1138(9) 0.4040(3) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.192600 0.090339 0.418717 0.053 Uiso 1 1 calc R . . . .
C31 C 0.2178(9) 0.1307(9) 0.3697(3) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.151936 0.119918 0.361027 0.052 Uiso 1 1 calc R . . . .
C32 C 0.2906(9) 0.1636(8) 0.3479(3) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.275298 0.174688 0.323994 0.051 Uiso 1 1 calc R . . . .
C33 C 0.3861(9) 0.1804(8) 0.3613(3) 0.034(3) Uani 1 1 d . . . . .
C34 C 0.4582(9) 0.2230(8) 0.3078(3) 0.032(3) Uani 1 1 d . . . . .
H34 H 0.411050 0.184524 0.297316 0.038 Uiso 1 1 calc R . . . .
C35 C 0.5183(9) 0.2734(8) 0.2848(3) 0.031(3) Uani 1 1 d . . . . .
C36 C 0.5014(10) 0.2654(8) 0.2483(3) 0.040(3) Uani 1 1 d . . . . .
H36 H 0.452341 0.225654 0.239825 0.048 Uiso 1 1 calc R . . . .
C37 C 0.5552(10) 0.3144(8) 0.2250(3) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.544273 0.307436 0.200514 0.048 Uiso 1 1 calc R . . . .
C38 C 0.6237(10) 0.3728(8) 0.2371(3) 0.042(3) Uani 1 1 d . . . . .
H38 H 0.657867 0.408267 0.220798 0.050 Uiso 1 1 calc R . . . .
C39 C 0.6450(10) 0.3819(8) 0.2721(3) 0.038(3) Uani 1 1 d . . . . .
H39 H 0.695009 0.421757 0.279711 0.045 Uiso 1 1 calc R . . . .
C40 C 0.5930(9) 0.3324(7) 0.2965(3) 0.032(3) Uani 1 1 d . . . . .
C41 C 0.9004(10) 0.0222(9) 0.4043(3) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.876446 0.041841 0.426192 0.056 Uiso 1 1 calc R . . . .
C42 C 0.9957(11) -0.0095(9) 0.4036(4) 0.051(4) Uani 1 1 d . . . . .
H42 H 1.035927 -0.010930 0.424254 0.061 Uiso 1 1 calc R . . . .
C43 C 1.0321(11) -0.0389(11) 0.3730(4) 0.066(5) Uani 1 1 d . . . . .
H43 H 1.097909 -0.062077 0.372030 0.079 Uiso 1 1 calc R . . . .
C44 C 0.9730(11) -0.0349(10) 0.3431(4) 0.060(4) Uani 1 1 d . . . . .
H44 H 0.996677 -0.054814 0.321252 0.072 Uiso 1 1 calc R . . . .
C45 C 0.8788(10) -0.0011(8) 0.3463(3) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.838202 0.002609 0.325768 0.051 Uiso 1 1 calc R . . . .
C46 C 0.7289(10) -0.1444(9) 0.3908(4) 0.055(4) Uani 1 1 d . . . . .
H46 H 0.738002 -0.121562 0.413696 0.066 Uiso 1 1 calc R . . . .
C47 C 0.7665(13) -0.2250(11) 0.3852(5) 0.076(5) Uani 1 1 d . . . . .
H47 H 0.796718 -0.257739 0.403569 0.092 Uiso 1 1 calc R . . . .
C49 C 0.7084(12) -0.2066(9) 0.3260(4) 0.058(4) Uani 1 1 d . . . . .
H49 H 0.698593 -0.227223 0.302807 0.069 Uiso 1 1 calc R . . . .
C50 C 0.6738(11) -0.1273(8) 0.3353(3) 0.045(3) Uani 1 1 d . . . . .
H50 H 0.642308 -0.092475 0.317822 0.054 Uiso 1 1 calc R . . . .
C51 C 0.4764(10) -0.0689(9) 0.4160(3) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.524319 -0.062074 0.434385 0.052 Uiso 1 1 calc R . . . .
C52 C 0.3991(10) -0.1254(9) 0.4206(4) 0.046(3) Uani 1 1 d . . . . .
H52 H 0.393231 -0.156321 0.441977 0.055 Uiso 1 1 calc R . . . .
C53 C 0.3309(10) -0.1369(9) 0.3945(4) 0.048(4) Uani 1 1 d . . . . .
H53 H 0.276975 -0.176505 0.397148 0.057 Uiso 1 1 calc R . . . .
C54 C 0.3413(11) -0.0894(9) 0.3636(3) 0.055(4) Uani 1 1 d . . . . .
H54 H 0.294231 -0.095531 0.344903 0.066 Uiso 1 1 calc R . . . .
C55 C 0.4213(10) -0.0336(9) 0.3610(3) 0.043(3) Uani 1 1 d . . . . .
H55 H 0.429014 -0.001893 0.339855 0.051 Uiso 1 1 calc R . . . .
C56 C 0.7353(11) 0.4428(8) 0.4330(3) 0.044(3) Uani 1 1 d . . . . .
H56 H 0.685335 0.433816 0.450003 0.053 Uiso 1 1 calc R . . . .
C57 C 0.8193(12) 0.4870(9) 0.4420(4) 0.060(4) Uani 1 1 d . . . . .
H57 H 0.827617 0.506682 0.465392 0.072 Uiso 1 1 calc R . . . .
C58 C 0.8900(14) 0.5038(13) 0.4192(4) 0.091(7) Uani 1 1 d . . . . .
H58 H 0.949135 0.534083 0.426020 0.109 Uiso 1 1 calc R . . . .
C59 C 0.8754(13) 0.4753(11) 0.3845(4) 0.073(5) Uani 1 1 d . . . . .
H59 H 0.922873 0.487634 0.366918 0.088 Uiso 1 1 calc R . . . .
C60 C 0.7904(11) 0.4295(10) 0.3770(4) 0.056(4) Uani 1 1 d . . . . .
H60 H 0.780763 0.409851 0.353662 0.067 Uiso 1 1 calc R . . . .
C61 C 0.4836(11) 0.5436(9) 0.3998(4) 0.052(4) Uani 1 1 d . . . . .
H61 H 0.460660 0.514330 0.420013 0.062 Uiso 1 1 calc R . . . .
C62 C 0.4626(12) 0.6289(10) 0.3968(4) 0.057(4) Uani 1 1 d . . . . .
H62 H 0.427621 0.658687 0.414624 0.068 Uiso 1 1 calc R . . . .
C63 C 0.4936(12) 0.6727(9) 0.3667(4) 0.058(4) Uani 1 1 d . . . . .
H63 H 0.479881 0.732584 0.363114 0.069 Uiso 1 1 calc R . . . .
C64 C 0.5453(12) 0.6242(9) 0.3424(3) 0.052(4) Uani 1 1 d . . . . .
H64 H 0.565550 0.650844 0.321255 0.063 Uiso 1 1 calc R . . . .
C65 C 0.5675(10) 0.5396(8) 0.3481(3) 0.042(3) Uani 1 1 d . . . . .
H65 H 0.607809 0.510251 0.331609 0.051 Uiso 1 1 calc R . . . .
C66 C 0.3468(9) 0.4014(8) 0.3421(3) 0.038(3) Uani 1 1 d . . . . .
H66 H 0.395695 0.401975 0.324292 0.046 Uiso 1 1 calc R . . . .
C67 C 0.2530(11) 0.4292(8) 0.3336(3) 0.047(3) Uani 1 1 d . . . . .
H67 H 0.236871 0.449508 0.310736 0.057 Uiso 1 1 calc R . . . .
C68 C 0.1805(11) 0.4269(11) 0.3599(4) 0.065(5) Uani 1 1 d . . . . .
H68 H 0.113317 0.443828 0.355010 0.079 Uiso 1 1 calc R . . . .
C69 C 0.2079(11) 0.4004(10) 0.3918(4) 0.054(4) Uani 1 1 d . . . . .
H69 H 0.160920 0.400455 0.410156 0.065 Uiso 1 1 calc R . . . .
C70 C 0.3037(10) 0.3733(9) 0.3979(3) 0.046(3) Uani 1 1 d . . . . .
H70 H 0.320606 0.353133 0.420708 0.055 Uiso 1 1 calc R . . . .
I1 I 0.24572(7) 0.11108(6) 0.24208(2) 0.0481(2) Uani 1 1 d . . . . .
I2 I 0.76511(11) 0.41460(7) 0.54008(3) 0.0844(4) Uani 1 1 d . . . . .
N47 N 0.9783(15) 0.2076(13) 0.1895(5) 0.128(5) Uani 1 1 d . U . . .
C71 C 0.988(2) 0.1458(16) 0.1631(7) 0.130(5) Uani 1 1 d . U . . .
H71 H 1.039833 0.103603 0.164672 0.156 Uiso 1 1 calc R . . . .
C72 C 0.9262(19) 0.1457(15) 0.1363(7) 0.125(5) Uani 1 1 d . U . . .
H72 H 0.938384 0.106959 0.117536 0.150 Uiso 1 1 calc R . . . .
C73 C 0.8493(18) 0.1961(14) 0.1343(6) 0.116(5) Uani 1 1 d . U . . .
H73 H 0.801566 0.189147 0.115798 0.140 Uiso 1 1 calc R . . . .
C74 C 0.8369(17) 0.2581(14) 0.1582(6) 0.108(5) Uani 1 1 d . U . . .
H74 H 0.784586 0.299669 0.156091 0.130 Uiso 1 1 calc R . . . .
C75 C 0.8989(18) 0.2589(15) 0.1843(6) 0.113(5) Uani 1 1 d . U . . .
H75 H 0.886820 0.300941 0.201971 0.136 Uiso 1 1 calc R . . . .
N48 N 1.1364(10) 0.1894(8) 0.4878(4) 0.069(4) Uani 1 1 d . . . . .
C76 C 1.0479(12) 0.1938(12) 0.5050(5) 0.076(5) Uani 1 1 d . . . . .
H76 H 1.014203 0.141732 0.511060 0.091 Uiso 1 1 calc R . . . .
C77 C 1.0067(13) 0.2728(11) 0.5138(4) 0.064(5) Uani 1 1 d . . . . .
H77 H 0.945391 0.275090 0.526055 0.076 Uiso 1 1 calc R . . . .
C78 C 1.0543(13) 0.3476(11) 0.5049(4) 0.066(5) Uani 1 1 d . . . . .
H78 H 1.025348 0.402353 0.510111 0.079 Uiso 1 1 calc R . . . .
C79 C 1.1432(12) 0.3433(9) 0.4884(4) 0.051(4) Uani 1 1 d . . . . .
H79 H 1.178464 0.394397 0.482139 0.061 Uiso 1 1 calc R . . . .
C80 C 1.1798(12) 0.2635(11) 0.4812(4) 0.060(4) Uani 1 1 d . . . . .
H80 H 1.243101 0.261068 0.470293 0.072 Uiso 1 1 calc R . . . .
N49 N 0.9623(12) 0.3303(11) 0.2772(4) 0.092(5) Uani 1 1 d . . . . .
C81 C 1.0514(14) 0.3024(12) 0.2696(5) 0.080(5) Uani 1 1 d . . . . .
H81 H 1.063782 0.242278 0.273108 0.096 Uiso 1 1 calc R . . . .
C82 C 1.1283(13) 0.3505(12) 0.2573(4) 0.068(5) Uani 1 1 d . . . . .
H82 H 1.191785 0.325522 0.252763 0.081 Uiso 1 1 calc R . . . .
C83 C 1.1092(14) 0.4377(12) 0.2518(4) 0.067(5) Uani 1 1 d . . . . .
H83 H 1.160007 0.475289 0.243500 0.081 Uiso 1 1 calc R . . . .
C84 C 1.0156(15) 0.4686(12) 0.2585(4) 0.073(5) Uani 1 1 d . . . . .
H84 H 0.999504 0.528008 0.254878 0.088 Uiso 1 1 calc R . . . .
C85 C 0.9476(14) 0.4131(13) 0.2704(5) 0.080(5) Uani 1 1 d . . . . .
H85 H 0.882399 0.435403 0.274346 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 4.0240(7) . ?
U1 O1 2.160(7) . ?
U1 O2 2.141(7) . ?
U1 N1 2.542(9) . ?
U1 N2 2.429(9) . ?
U1 N21 2.660(9) . ?
U1 N41 2.665(10) . ?
U1 N42 2.681(10) . ?
U1 N43 2.608(10) . ?
U2 O21 2.131(7) . ?
U2 O22 2.158(6) . ?
U2 N2 2.664(10) . ?
U2 N21 2.460(9) . ?
U2 N22 2.564(9) . ?
U2 N44 2.573(11) . ?
U2 N45 2.670(10) . ?
U2 N46 2.613(11) . ?
O1 C1 1.366(12) . ?
O2 C20 1.362(13) . ?
O21 C21 1.350(12) . ?
O22 C40 1.346(12) . ?
N1 C7 1.304(13) . ?
N1 C8 1.425(14) . ?
N2 C13 1.425(14) . ?
N2 C14 1.478(12) . ?
N21 C27 1.501(12) . ?
N21 C28 1.384(15) . ?
N22 C33 1.440(14) . ?
N22 C34 1.307(12) . ?
N41 C41 1.323(16) . ?
N41 C45 1.371(14) . ?
N42 C46 1.305(16) . ?
N42 C50 1.362(14) . ?
N43 C51 1.346(14) . ?
N43 C55 1.325(16) . ?
N44 C56 1.377(15) . ?
N44 C60 1.318(15) . ?
N45 C61 1.380(15) . ?
N45 C65 1.329(14) . ?
N46 C66 1.347(14) . ?
N46 C70 1.328(14) . ?
C0AA H0AA 0.9500 . ?
C0AA C47 1.41(2) . ?
C0AA C49 1.40(2) . ?
C1 C2 1.361(16) . ?
C1 C6 1.402(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.433(16) . ?
C6 C7 1.431(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(16) . ?
C8 C13 1.405(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(16) . ?
C14 H14 1.0000 . ?
C14 C15 1.505(15) . ?
C14 C27 1.599(15) . ?
C15 C16 1.393(15) . ?
C15 C20 1.383(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(16) . ?
C21 C22 1.361(15) . ?
C21 C26 1.391(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.414(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.411(14) . ?
C26 C27 1.515(14) . ?
C27 H27 1.0000 . ?
C28 C29 1.428(15) . ?
C28 C33 1.413(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.428(15) . ?
C35 C36 1.415(14) . ?
C35 C40 1.417(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.358(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.38(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(18) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.355(17) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.365(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.352(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.352(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.321(19) . ?
C58 H58 0.9500 . ?
C58 C59 1.41(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.36(2) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.348(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.403(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.353(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.359(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.408(17) . ?
C68 H68 0.9500 . ?
C68 C69 1.330(18) . ?
C69 H69 0.9500 . ?
C69 C70 1.363(18) . ?
C70 H70 0.9500 . ?
N47 C71 1.39(3) . ?
N47 C75 1.33(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.31(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.29(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.33(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.29(3) . ?
C75 H75 0.9500 . ?
N48 C76 1.363(18) . ?
N48 C80 1.306(18) . ?
C76 H76 0.9500 . ?
C76 C77 1.38(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.36(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.35(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.353(19) . ?
C80 H80 0.9500 . ?
N49 C81 1.30(2) . ?
N49 C85 1.32(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.36(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.38(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.37(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.33(2) . ?
C85 H85 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U2 91.7(2) . . ?
O1 U1 N1 70.4(3) . . ?
O1 U1 N2 123.4(3) . . ?
O1 U1 N21 104.5(3) . . ?
O1 U1 N41 99.5(3) . . ?
O1 U1 N42 80.1(3) . . ?
O1 U1 N43 83.4(3) . . ?
O2 U1 U2 109.8(2) . . ?
O2 U1 O1 157.0(3) . . ?
O2 U1 N1 125.3(3) . . ?
O2 U1 N2 79.5(3) . . ?
O2 U1 N21 89.2(3) . . ?
O2 U1 N41 76.4(3) . . ?
O2 U1 N42 77.7(3) . . ?
O2 U1 N43 82.2(3) . . ?
N1 U1 U2 66.0(2) . . ?
N1 U1 N21 102.4(3) . . ?
N1 U1 N41 65.4(3) . . ?
N1 U1 N42 114.8(3) . . ?
N1 U1 N43 152.5(3) . . ?
N2 U1 U2 39.9(2) . . ?
N2 U1 N1 64.1(3) . . ?
N2 U1 N21 57.5(3) . . ?
N2 U1 N41 90.8(3) . . ?
N2 U1 N42 149.4(3) . . ?
N2 U1 N43 129.6(3) . . ?
N21 U1 U2 36.47(18) . . ?
N21 U1 N41 147.4(3) . . ?
N21 U1 N42 141.5(3) . . ?
N41 U1 U2 122.3(2) . . ?
N41 U1 N42 64.1(3) . . ?
N42 U1 U2 170.6(2) . . ?
N43 U1 U2 108.0(2) . . ?
N43 U1 N21 75.7(3) . . ?
N43 U1 N41 129.4(3) . . ?
N43 U1 N42 66.7(3) . . ?
O21 U2 U1 109.7(2) . . ?
O21 U2 O22 159.6(3) . . ?
O21 U2 N2 90.7(3) . . ?
O21 U2 N21 78.3(3) . . ?
O21 U2 N22 124.0(3) . . ?
O21 U2 N44 85.0(3) . . ?
O21 U2 N45 81.4(3) . . ?
O21 U2 N46 77.4(3) . . ?
O22 U2 U1 89.6(2) . . ?
O22 U2 N2 102.0(3) . . ?
O22 U2 N21 122.0(3) . . ?
O22 U2 N22 70.2(3) . . ?
O22 U2 N44 83.3(3) . . ?
O22 U2 N45 78.7(3) . . ?
O22 U2 N46 98.2(3) . . ?
N2 U2 U1 35.8(2) . . ?
N2 U2 N45 141.2(3) . . ?
N21 U2 U1 40.0(2) . . ?
N21 U2 N2 57.1(3) . . ?
N21 U2 N22 62.6(3) . . ?
N21 U2 N44 127.3(3) . . ?
N21 U2 N45 152.9(3) . . ?
N21 U2 N46 92.5(3) . . ?
N22 U2 U1 63.0(2) . . ?
N22 U2 N2 98.8(3) . . ?
N22 U2 N44 150.5(3) . . ?
N22 U2 N45 117.1(3) . . ?
N22 U2 N46 66.8(3) . . ?
N44 U2 U1 105.4(2) . . ?
N44 U2 N2 73.7(3) . . ?
N44 U2 N45 67.9(3) . . ?
N44 U2 N46 132.0(3) . . ?
N45 U2 U1 167.0(2) . . ?
N46 U2 U1 122.6(2) . . ?
N46 U2 N2 149.3(3) . . ?
N46 U2 N45 65.5(3) . . ?
C1 O1 U1 147.1(8) . . ?
C20 O2 U1 140.0(7) . . ?
C21 O21 U2 143.3(7) . . ?
C40 O22 U2 147.5(7) . . ?
C7 N1 U1 131.5(8) . . ?
C7 N1 C8 118.2(10) . . ?
C8 N1 U1 109.2(6) . . ?
U1 N2 U2 104.3(3) . . ?
C13 N2 U1 110.0(7) . . ?
C13 N2 U2 115.1(7) . . ?
C13 N2 C14 118.5(9) . . ?
C14 N2 U1 108.5(6) . . ?
C14 N2 U2 99.1(6) . . ?
U2 N21 U1 103.6(3) . . ?
C27 N21 U1 98.8(6) . . ?
C27 N21 U2 107.7(6) . . ?
C28 N21 U1 115.9(7) . . ?
C28 N21 U2 110.0(7) . . ?
C28 N21 C27 119.3(8) . . ?
C33 N22 U2 109.0(6) . . ?
C34 N22 U2 130.5(8) . . ?
C34 N22 C33 118.9(10) . . ?
C41 N41 U1 125.2(8) . . ?
C41 N41 C45 114.0(11) . . ?
C45 N41 U1 120.5(8) . . ?
C46 N42 U1 123.2(9) . . ?
C46 N42 C50 115.0(12) . . ?
C50 N42 U1 119.7(8) . . ?
C51 N43 U1 119.7(9) . . ?
C55 N43 U1 122.6(9) . . ?
C55 N43 C51 117.4(11) . . ?
C56 N44 U2 120.8(8) . . ?
C60 N44 U2 123.4(9) . . ?
C60 N44 C56 115.7(12) . . ?
C61 N45 U2 121.0(9) . . ?
C65 N45 U2 123.6(8) . . ?
C65 N45 C61 115.3(11) . . ?
C66 N46 U2 118.1(8) . . ?
C70 N46 U2 126.4(9) . . ?
C70 N46 C66 115.4(11) . . ?
C47 C0AA H0AA 121.3 . . ?
C49 C0AA H0AA 121.3 . . ?
C49 C0AA C47 117.3(14) . . ?
O1 C1 C6 118.7(10) . . ?
C2 C1 O1 119.3(12) . . ?
C2 C1 C6 121.9(11) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(14) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(13) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(13) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(14) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 115.8(12) . . ?
C1 C6 C7 125.7(10) . . ?
C7 C6 C5 118.5(12) . . ?
N1 C7 C6 124.6(11) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C9 C8 N1 123.6(10) . . ?
C9 C8 C13 120.9(11) . . ?
C13 C8 N1 114.9(10) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(11) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(12) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.5(13) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(11) . . ?
C13 C12 H12 120.7 . . ?
C8 C13 N2 116.4(10) . . ?
C12 C13 N2 125.1(9) . . ?
C12 C13 C8 118.5(11) . . ?
N2 C14 H14 108.0 . . ?
N2 C14 C15 118.2(9) . . ?
N2 C14 C27 106.9(8) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C27 107.3(9) . . ?
C27 C14 H14 108.0 . . ?
C16 C15 C14 122.0(11) . . ?
C20 C15 C14 120.3(10) . . ?
C20 C15 C16 117.7(11) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(12) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(11) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(12) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(12) . . ?
C20 C19 H19 120.0 . . ?
O2 C20 C15 118.6(10) . . ?
O2 C20 C19 119.4(11) . . ?
C15 C20 C19 121.9(11) . . ?
O21 C21 C22 121.4(11) . . ?
O21 C21 C26 117.8(10) . . ?
C22 C21 C26 120.8(10) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(12) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(12) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(12) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.1(12) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 117.6(10) . . ?
C21 C26 C27 120.7(9) . . ?
C25 C26 C27 121.3(11) . . ?
N21 C27 C14 106.1(8) . . ?
N21 C27 C26 117.7(9) . . ?
N21 C27 H27 108.2 . . ?
C14 C27 H27 108.2 . . ?
C26 C27 C14 108.3(9) . . ?
C26 C27 H27 108.2 . . ?
N21 C28 C29 128.0(10) . . ?
N21 C28 C33 115.8(10) . . ?
C33 C28 C29 116.1(11) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(11) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 118.6 . . ?
C29 C30 C31 122.9(12) . . ?
C31 C30 H30 118.6 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 118.9(12) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(12) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 N22 113.9(10) . . ?
C32 C33 N22 123.5(10) . . ?
C32 C33 C28 122.2(11) . . ?
N22 C34 H34 117.0 . . ?
N22 C34 C35 126.0(11) . . ?
C35 C34 H34 117.0 . . ?
C36 C35 C34 118.5(11) . . ?
C36 C35 C40 117.9(10) . . ?
C40 C35 C34 123.6(10) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(12) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(11) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(12) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(12) . . ?
C40 C39 H39 120.0 . . ?
O22 C40 C35 120.2(10) . . ?
O22 C40 C39 120.2(10) . . ?
C39 C40 C35 119.6(10) . . ?
N41 C41 H41 117.4 . . ?
N41 C41 C42 125.2(13) . . ?
C42 C41 H41 117.4 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.1(14) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(15) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 121.4 . . ?
C45 C44 C43 117.3(14) . . ?
C45 C44 H44 121.4 . . ?
N41 C45 H45 117.6 . . ?
C44 C45 N41 124.9(13) . . ?
C44 C45 H45 117.6 . . ?
N42 C46 H46 116.2 . . ?
N42 C46 C47 127.5(17) . . ?
C47 C46 H46 116.2 . . ?
C0AA C47 H47 121.6 . . ?
C46 C47 C0AA 116.9(17) . . ?
C46 C47 H47 121.6 . . ?
C0AA C49 H49 120.3 . . ?
C50 C49 C0AA 119.5(14) . . ?
C50 C49 H49 120.3 . . ?
N42 C50 H50 118.2 . . ?
C49 C50 N42 123.6(14) . . ?
C49 C50 H50 118.2 . . ?
N43 C51 H51 118.4 . . ?
N43 C51 C52 123.2(12) . . ?
C52 C51 H51 118.4 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(13) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.7(12) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118.5(13) . . ?
C55 C54 H54 120.8 . . ?
N43 C55 C54 122.9(13) . . ?
N43 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
N44 C56 H56 119.2 . . ?
C57 C56 N44 121.6(13) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 122.0(15) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 121.0 . . ?
C57 C58 C59 118.1(16) . . ?
C59 C58 H58 121.0 . . ?
C58 C59 H59 121.3 . . ?
C60 C59 C58 117.4(14) . . ?
C60 C59 H59 121.3 . . ?
N44 C60 C59 125.1(14) . . ?
N44 C60 H60 117.5 . . ?
C59 C60 H60 117.5 . . ?
N45 C61 H61 117.5 . . ?
C62 C61 N45 124.9(14) . . ?
C62 C61 H61 117.5 . . ?
C61 C62 H62 120.9 . . ?
C61 C62 C63 118.3(14) . . ?
C63 C62 H62 120.9 . . ?
C62 C63 H63 121.7 . . ?
C64 C63 C62 116.7(12) . . ?
C64 C63 H63 121.7 . . ?
C63 C64 H64 119.3 . . ?
C65 C64 C63 121.4(12) . . ?
C65 C64 H64 119.3 . . ?
N45 C65 C64 123.2(13) . . ?
N45 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
N46 C66 H66 117.9 . . ?
N46 C66 C67 124.2(12) . . ?
C67 C66 H66 117.9 . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.6(12) . . ?
C68 C67 H67 121.2 . . ?
C67 C68 H68 120.7 . . ?
C69 C68 C67 118.7(14) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.7(13) . . ?
C70 C69 H69 120.2 . . ?
N46 C70 C69 124.4(13) . . ?
N46 C70 H70 117.8 . . ?
C69 C70 H70 117.8 . . ?
C75 N47 C71 112(2) . . ?
N47 C71 H71 119.9 . . ?
C72 C71 N47 120(2) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 118.6 . . ?
C73 C72 C71 123(3) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 120(3) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 121.5 . . ?
C75 C74 C73 117(2) . . ?
C75 C74 H74 121.5 . . ?
N47 C75 H75 116.3 . . ?
C74 C75 N47 127(2) . . ?
C74 C75 H75 116.3 . . ?
C80 N48 C76 116.1(14) . . ?
N48 C76 H76 119.5 . . ?
N48 C76 C77 120.9(15) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(15) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 H78 120.3 . . ?
C79 C78 C77 119.5(15) . . ?
C79 C78 H78 120.3 . . ?
C78 C79 H79 121.3 . . ?
C80 C79 C78 117.5(15) . . ?
C80 C79 H79 121.3 . . ?
N48 C80 C79 126.2(14) . . ?
N48 C80 H80 116.9 . . ?
C79 C80 H80 116.9 . . ?
C81 N49 C85 114.3(17) . . ?
N49 C81 H81 116.7 . . ?
N49 C81 C82 126.7(18) . . ?
C82 C81 H81 116.7 . . ?
C81 C82 H82 121.8 . . ?
C81 C82 C83 116.4(16) . . ?
C83 C82 H82 121.8 . . ?
C82 C83 H83 120.8 . . ?
C84 C83 C82 118.4(17) . . ?
C84 C83 H83 120.8 . . ?
C83 C84 H84 120.9 . . ?
C85 C84 C83 118.2(17) . . ?
C85 C84 H84 120.9 . . ?
N49 C85 C84 126.0(18) . . ?
N49 C85 H85 117.0 . . ?
C84 C85 H85 117.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 C2 165.1(11) . . . . ?
U1 O1 C1 C6 -19(2) . . . . ?
U1 O2 C20 C15 24.6(17) . . . . ?
U1 O2 C20 C19 -153.3(9) . . . . ?
U1 N1 C7 C6 4.1(18) . . . . ?
U1 N1 C8 C9 140.0(11) . . . . ?
U1 N1 C8 C13 -31.7(12) . . . . ?
U1 N2 C13 C8 42.6(12) . . . . ?
U1 N2 C13 C12 -135.2(11) . . . . ?
U1 N2 C14 C15 70.3(10) . . . . ?
U1 N2 C14 C27 -50.7(9) . . . . ?
U1 N21 C27 C14 56.7(8) . . . . ?
U1 N21 C27 C26 178.1(8) . . . . ?
U1 N21 C28 C29 107.6(12) . . . . ?
U1 N21 C28 C33 -69.5(12) . . . . ?
U1 N41 C41 C42 173.3(10) . . . . ?
U1 N41 C45 C44 -172.8(11) . . . . ?
U1 N42 C46 C47 -166.5(13) . . . . ?
U1 N42 C50 C49 166.6(11) . . . . ?
U1 N43 C51 C52 -175.4(10) . . . . ?
U1 N43 C55 C54 175.2(10) . . . . ?
U2 O21 C21 C22 -161.3(9) . . . . ?
U2 O21 C21 C26 19.4(18) . . . . ?
U2 O22 C40 C35 -17(2) . . . . ?
U2 O22 C40 C39 160.9(9) . . . . ?
U2 N2 C13 C8 -74.9(11) . . . . ?
U2 N2 C13 C12 107.4(12) . . . . ?
U2 N2 C14 C15 178.8(8) . . . . ?
U2 N2 C14 C27 57.8(8) . . . . ?
U2 N21 C27 C14 -50.6(9) . . . . ?
U2 N21 C27 C26 70.7(10) . . . . ?
U2 N21 C28 C29 -135.4(11) . . . . ?
U2 N21 C28 C33 47.5(12) . . . . ?
U2 N22 C33 C28 -30.9(12) . . . . ?
U2 N22 C33 C32 141.8(10) . . . . ?
U2 N22 C34 C35 6.6(18) . . . . ?
U2 N44 C56 C57 179.1(11) . . . . ?
U2 N44 C60 C59 179.5(13) . . . . ?
U2 N45 C61 C62 -176.1(12) . . . . ?
U2 N45 C65 C64 172.7(11) . . . . ?
U2 N46 C66 C67 -179.4(10) . . . . ?
U2 N46 C70 C69 179.0(11) . . . . ?
O1 C1 C2 C3 179.5(12) . . . . ?
O1 C1 C6 C5 -178.6(11) . . . . ?
O1 C1 C6 C7 2.3(19) . . . . ?
O21 C21 C22 C23 -176.6(11) . . . . ?
O21 C21 C26 C25 177.9(10) . . . . ?
O21 C21 C26 C27 4.7(16) . . . . ?
N1 C8 C9 C10 -172.1(12) . . . . ?
N1 C8 C13 N2 -5.7(15) . . . . ?
N1 C8 C13 C12 172.2(11) . . . . ?
N2 C14 C15 C16 124.9(12) . . . . ?
N2 C14 C15 C20 -57.4(15) . . . . ?
N2 C14 C27 N21 -9.9(11) . . . . ?
N2 C14 C27 C26 -137.0(9) . . . . ?
N21 C28 C29 C30 -177.7(12) . . . . ?
N21 C28 C33 N22 -9.4(16) . . . . ?
N21 C28 C33 C32 177.8(11) . . . . ?
N22 C34 C35 C36 -177.7(12) . . . . ?
N22 C34 C35 C40 1.2(19) . . . . ?
N41 C41 C42 C43 -1(2) . . . . ?
N42 C46 C47 C0AA 3(3) . . . . ?
N43 C51 C52 C53 1(2) . . . . ?
N44 C56 C57 C58 2(2) . . . . ?
N45 C61 C62 C63 2(2) . . . . ?
N46 C66 C67 C68 -1(2) . . . . ?
C0AA C49 C50 N42 -3(2) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C1 C6 C7 N1 2(2) . . . . ?
C2 C1 C6 C5 -3.0(18) . . . . ?
C2 C1 C6 C7 177.9(12) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 1.4(19) . . . . ?
C4 C5 C6 C7 -179.5(12) . . . . ?
C5 C6 C7 N1 -177.2(12) . . . . ?
C6 C1 C2 C3 4(2) . . . . ?
C7 N1 C8 C9 -29.2(18) . . . . ?
C7 N1 C8 C13 159.2(11) . . . . ?
C8 N1 C7 C6 170.4(11) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C8 C13 N2 -177.6(11) . . . . ?
C9 C8 C13 C12 0.3(18) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 N2 178.7(12) . . . . ?
C11 C12 C13 C8 1.0(19) . . . . ?
C13 N2 C14 C15 -56.1(14) . . . . ?
C13 N2 C14 C27 -177.1(9) . . . . ?
C13 C8 C9 C10 -1(2) . . . . ?
C14 N2 C13 C8 168.2(10) . . . . ?
C14 N2 C13 C12 -9.6(18) . . . . ?
C14 C15 C16 C17 178.4(11) . . . . ?
C14 C15 C20 O2 4.2(16) . . . . ?
C14 C15 C20 C19 -177.9(11) . . . . ?
C15 C14 C27 N21 -137.5(9) . . . . ?
C15 C14 C27 C26 95.3(10) . . . . ?
C15 C16 C17 C18 0.0(18) . . . . ?
C16 C15 C20 O2 -178.0(10) . . . . ?
C16 C15 C20 C19 -0.1(18) . . . . ?
C16 C17 C18 C19 -1.3(19) . . . . ?
C17 C18 C19 C20 1.8(19) . . . . ?
C18 C19 C20 O2 176.7(11) . . . . ?
C18 C19 C20 C15 -1.2(19) . . . . ?
C20 C15 C16 C17 0.7(17) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C21 C26 C27 N21 -55.6(15) . . . . ?
C21 C26 C27 C14 64.6(13) . . . . ?
C22 C21 C26 C25 -1.4(18) . . . . ?
C22 C21 C26 C27 -174.6(10) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C21 -0.8(18) . . . . ?
C24 C25 C26 C27 172.3(12) . . . . ?
C25 C26 C27 N21 131.4(11) . . . . ?
C25 C26 C27 C14 -108.4(12) . . . . ?
C26 C21 C22 C23 2.7(18) . . . . ?
C27 N21 C28 C29 -10.3(18) . . . . ?
C27 N21 C28 C33 172.6(10) . . . . ?
C27 C14 C15 C16 -114.3(11) . . . . ?
C27 C14 C15 C20 63.4(13) . . . . ?
C28 N21 C27 C14 -176.8(9) . . . . ?
C28 N21 C27 C26 -55.4(14) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C28 C33 N22 173.2(10) . . . . ?
C29 C28 C33 C32 0.4(18) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C31 C32 C33 N22 -171.6(11) . . . . ?
C31 C32 C33 C28 1(2) . . . . ?
C33 N22 C34 C35 170.3(11) . . . . ?
C33 C28 C29 C30 -0.6(18) . . . . ?
C34 N22 C33 C28 162.1(11) . . . . ?
C34 N22 C33 C32 -25.2(18) . . . . ?
C34 C35 C36 C37 178.1(11) . . . . ?
C34 C35 C40 O22 0.8(18) . . . . ?
C34 C35 C40 C39 -177.1(11) . . . . ?
C35 C36 C37 C38 -1.5(19) . . . . ?
C36 C35 C40 O22 179.7(11) . . . . ?
C36 C35 C40 C39 1.7(17) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C38 C39 C40 O22 -178.2(11) . . . . ?
C38 C39 C40 C35 -0.2(18) . . . . ?
C40 C35 C36 C37 -0.9(18) . . . . ?
C41 N41 C45 C44 1.2(19) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 N41 -1(2) . . . . ?
C45 N41 C41 C42 0(2) . . . . ?
C46 N42 C50 C49 2(2) . . . . ?
C47 C0AA C49 C50 3(2) . . . . ?
C49 C0AA C47 C46 -3(2) . . . . ?
C50 N42 C46 C47 -3(2) . . . . ?
C51 N43 C55 C54 0.9(19) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 N43 -1(2) . . . . ?
C55 N43 C51 C52 -1.0(19) . . . . ?
C56 N44 C60 C59 2(2) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C57 C58 C59 C60 -2(3) . . . . ?
C58 C59 C60 N44 1(3) . . . . ?
C60 N44 C56 C57 -3.6(19) . . . . ?
C61 N45 C65 C64 -4.2(19) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 N45 5(2) . . . . ?
C65 N45 C61 C62 1(2) . . . . ?
C66 N46 C70 C69 -1(2) . . . . ?
C66 C67 C68 C69 2(2) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C68 C69 C70 N46 2(2) . . . . ?
C70 N46 C66 C67 0.3(19) . . . . ?
N47 C71 C72 C73 -6(5) . . . . ?
C71 N47 C75 C74 -2(4) . . . . ?
C71 C72 C73 C74 8(4) . . . . ?
C72 C73 C74 C75 -6(4) . . . . ?
C73 C74 C75 N47 4(4) . . . . ?
C75 N47 C71 C72 3(4) . . . . ?
N48 C76 C77 C78 1(3) . . . . ?
C76 N48 C80 C79 -3(3) . . . . ?
C76 C77 C78 C79 -2(2) . . . . ?
C77 C78 C79 C80 1(2) . . . . ?
C78 C79 C80 N48 2(3) . . . . ?
C80 N48 C76 C77 2(3) . . . . ?
N49 C81 C82 C83 -1(3) . . . . ?
C81 N49 C85 C84 -3(3) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C83 C84 C85 1(3) . . . . ?
C83 C84 C85 N49 2(3) . . . . ?
C85 N49 C81 C82 3(3) . . . . ?

_shelx_SHELXL_version_number     2016/6
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.0279 -1.0004 0.0014 -0.0008 -0.0054 0.0528 0.0019
1 1 0 0.1227 1.0022 0.9991 -0.0015 -0.0367 -0.0578 0.0162
1 1 3 0.1031 1.0016 1.0009 2.9977 -0.0586 -0.0590 -0.0350
0 0 1 0.2207 -0.0002 0.0006 0.9997 -0.0073 -0.0004 -0.0171
0 0 -1 0.2107 0.0002 -0.0006 -0.9997 0.0073 0.0004 0.0171
0 -1 0 0.1189 -0.0018 -1.0006 0.0024 0.0421 0.0050 -0.0181
1 0 0 0.0279 1.0004 -0.0014 0.0008 0.0054 -0.0528 -0.0019

_olex2_submission_special_instructions 'No special instructions were received'
