# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_exp_18
_database_code_depnum_ccdc_archive 'CCDC 1453793'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;
_audit_creation_date             2016-04-12
_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         'C26 H56 Cl2 N4 O4 U'
_chemical_formula_sum            'C26 H56 Cl2 N4 O4 U'
_chemical_formula_weight         797.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H56N4O4Cl2U1
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'

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

_cell_length_a                   9.1746(2)
_cell_length_b                   14.7815(3)
_cell_length_c                   13.3902(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.738(2)
_cell_angle_gamma                90
_cell_volume                     1794.84(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5810
_cell_measurement_theta_min      2.9840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.348
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.4327
_exptl_crystal_size_mid          0.2542
_exptl_crystal_size_min          0.1761
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16213
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.022
_diffrn_reflns_theta_min         4.484
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega   46.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega -153.00  -83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega -107.00  -81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -74.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289   45.0000 -180.0000 119

#__ type_ start__ end____ width___ exp.time_
  7 omega   53.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289 -126.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   74.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  126.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   21.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   64.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  141.0000   24.0000 89

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega   21.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 17 omega -102.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
 18 omega   -1.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   45.0000    0.0000 156

#__ type_ start__ end____ width___ exp.time_
 19 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000   60.0000 153

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000  150.0000 153

#__ type_ start__ end____ width___ exp.time_
 21 omega   61.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega   49.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   38.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
 23 omega   59.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
 24 omega   61.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 25 omega   56.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   50.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 26 omega  -20.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 27 omega   72.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  126.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 28 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000  -30.0000 153

#__ type_ start__ end____ width___ exp.time_
 29 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000 -120.0000 153

#__ type_ start__ end____ width___ exp.time_
 30 omega    6.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000  -30.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0013127000
_diffrn_orient_matrix_UB_12      -0.1037842000
_diffrn_orient_matrix_UB_13      -0.0099941000
_diffrn_orient_matrix_UB_21      0.0942053000
_diffrn_orient_matrix_UB_22      0.0080339000
_diffrn_orient_matrix_UB_23      -0.0855393000
_diffrn_orient_matrix_UB_31      0.1414345000
_diffrn_orient_matrix_UB_32      -0.0043835000
_diffrn_orient_matrix_UB_33      0.0783146000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2238
_reflns_number_total             3347
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C4(H4A,H4B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C),
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C)
;
_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
U U 0.5000 1.0000 0.5000 0.0559(2) Uani 1 2 d S T P . .
Cl Cl 0.2857(4) 1.1224(2) 0.4926(2) 0.1036(10) Uani 1 1 d . . . . .
O2 O 0.3537(7) 0.9106(4) 0.3897(4) 0.0648(16) Uani 1 1 d . . . . .
N1 N 0.3575(9) 0.7940(5) 0.2799(6) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.1418(9) 0.8327(5) 0.3436(6) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.2833(11) 0.8461(6) 0.3393(6) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.0759(12) 0.8816(8) 0.4220(9) 0.085(3) Uani 1 1 d . . . . .
H2A H -0.0304 0.8827 0.4026 0.102 Uiso 1 1 calc R . . . .
H2B H 0.1104 0.9437 0.4246 0.102 Uiso 1 1 calc R . . . .
C7 C 0.4780(13) 0.9132(7) 0.1853(8) 0.078(3) Uani 1 1 d . . . . .
H7 H 0.4327 0.9611 0.2208 0.094 Uiso 1 1 calc R . . . .
C6 C 0.4963(12) 0.8292(7) 0.2530(8) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.5427 0.7819 0.2187 0.086 Uiso 1 1 calc R . . . .
H6B H 0.5621 0.8438 0.3146 0.086 Uiso 1 1 calc R . . . .
C4 C 0.0343(13) 0.7925(8) 0.2607(9) 0.086(3) Uani 1 1 d . . . . .
H4A H 0.0873 0.7692 0.2088 0.103 Uiso 1 1 calc R . . . .
H4B H -0.0321 0.8395 0.2305 0.103 Uiso 1 1 calc R . . . .
C10 C 0.3381(13) 0.6951(7) 0.2731(8) 0.079(3) Uani 1 1 d . . . . .
H10A H 0.3445 0.6757 0.2047 0.095 Uiso 1 1 calc R . . . .
H10B H 0.2406 0.6797 0.2874 0.095 Uiso 1 1 calc R . . . .
C3 C 0.1113(14) 0.8409(9) 0.5262(9) 0.102(4) Uani 1 1 d . . . . .
H3A H 0.0785 0.7792 0.5244 0.153 Uiso 1 1 calc GR . . . .
H3B H 0.0620 0.8746 0.5724 0.153 Uiso 1 1 calc GR . . . .
H3C H 0.2158 0.8430 0.5480 0.153 Uiso 1 1 calc GR . . . .
C11 C 0.4538(15) 0.6440(7) 0.3468(11) 0.095(4) Uani 1 1 d . . . . .
H11 H 0.5518 0.6651 0.3367 0.114 Uiso 1 1 calc R . . . .
C9 C 0.3779(17) 0.8931(9) 0.0871(9) 0.117(5) Uani 1 1 d . . . . .
H9A H 0.3499 0.9488 0.0525 0.176 Uiso 1 1 calc GR . . . .
H9B H 0.2912 0.8623 0.1013 0.176 Uiso 1 1 calc GR . . . .
H9C H 0.4290 0.8555 0.0454 0.176 Uiso 1 1 calc GR . . . .
C8 C 0.6287(16) 0.9449(12) 0.1681(10) 0.122(5) Uani 1 1 d . . . . .
H8A H 0.6720 0.9005 0.1293 0.183 Uiso 1 1 calc GR . . . .
H8B H 0.6905 0.9533 0.2320 0.183 Uiso 1 1 calc GR . . . .
H8C H 0.6194 1.0012 0.1319 0.183 Uiso 1 1 calc GR . . . .
C12 C 0.440(2) 0.5450(9) 0.3172(13) 0.153(7) Uani 1 1 d . . . . .
H12A H 0.3532 0.5200 0.3386 0.229 Uiso 1 1 calc GR . . . .
H12B H 0.5253 0.5127 0.3492 0.229 Uiso 1 1 calc GR . . . .
H12C H 0.4328 0.5396 0.2452 0.229 Uiso 1 1 calc GR . . . .
O1 O 0.4395(8) 0.9450(5) 0.6031(5) 0.081(2) Uani 1 1 d . . . . .
C5 C -0.0564(15) 0.7156(10) 0.2987(11) 0.117(5) Uani 1 1 d . . . . .
H5A H -0.1118 0.6851 0.2420 0.176 Uiso 1 1 calc GR . . . .
H5B H -0.1228 0.7404 0.3405 0.176 Uiso 1 1 calc GR . . . .
H5C H 0.0089 0.6734 0.3374 0.176 Uiso 1 1 calc GR . . . .
C13 C 0.438(2) 0.6588(10) 0.4545(11) 0.136(6) Uani 1 1 d . . . . .
H13A H 0.4392 0.7225 0.4684 0.204 Uiso 1 1 calc GR . . . .
H13B H 0.5178 0.6299 0.4972 0.204 Uiso 1 1 calc GR . . . .
H13C H 0.3460 0.6335 0.4672 0.204 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U Cl 2.663(3) . ?
U Cl 2.663(3) 3_676 ?
U O2 2.264(6) . ?
U O2 2.264(6) 3_676 ?
U O1 1.762(6) 3_676 ?
U O1 1.762(6) . ?
O2 C1 1.285(9) . ?
N1 C1 1.361(11) . ?
N1 C6 1.470(12) . ?
N1 C10 1.474(12) . ?
N2 C1 1.323(11) . ?
N2 C2 1.478(12) . ?
N2 C4 1.491(12) . ?
C2 C3 1.508(15) . ?
C7 C6 1.531(13) . ?
C7 C9 1.515(16) . ?
C7 C8 1.510(16) . ?
C4 C5 1.541(16) . ?
C10 C11 1.534(15) . ?
C11 C12 1.516(17) . ?
C11 C13 1.487(18) . ?

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
Cl U Cl 180.0 3_676 . ?
O2 U Cl 89.37(17) . 3_676 ?
O2 U Cl 89.37(17) 3_676 . ?
O2 U Cl 90.63(17) . . ?
O2 U Cl 90.63(17) 3_676 3_676 ?
O2 U O2 180.0 3_676 . ?
O1 U Cl 91.4(3) . . ?
O1 U Cl 88.6(3) 3_676 . ?
O1 U Cl 88.6(3) . 3_676 ?
O1 U Cl 91.4(3) 3_676 3_676 ?
O1 U O2 90.9(3) . . ?
O1 U O2 90.9(3) 3_676 3_676 ?
O1 U O2 89.1(3) 3_676 . ?
O1 U O2 89.1(3) . 3_676 ?
O1 U O1 180.0(2) 3_676 . ?
C1 O2 U 167.7(6) . . ?
C1 N1 C6 118.2(8) . . ?
C1 N1 C10 122.1(9) . . ?
C6 N1 C10 115.9(8) . . ?
C1 N2 C2 117.9(8) . . ?
C1 N2 C4 124.7(8) . . ?
C2 N2 C4 115.3(8) . . ?
O2 C1 N1 118.1(8) . . ?
O2 C1 N2 120.4(9) . . ?
N2 C1 N1 121.4(8) . . ?
N2 C2 C3 114.1(10) . . ?
C9 C7 C6 110.6(10) . . ?
C8 C7 C6 108.8(11) . . ?
C8 C7 C9 112.1(10) . . ?
N1 C6 C7 114.3(9) . . ?
N2 C4 C5 112.2(10) . . ?
N1 C10 C11 112.6(9) . . ?
C12 C11 C10 106.6(11) . . ?
C13 C11 C10 113.0(11) . . ?
C13 C11 C12 112.2(12) . . ?

_shelx_SHELXL_version_number     2014/7
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 9 -1 0.1328 0.7667 9.4762 -0.9649 -0.9728 0.2309 -0.0087
3 -6 4 0.1459 2.9593 -6.1119 4.4111 0.5941 -0.1476 0.7908
-2 9 -1 0.1203 -2.2285 8.7848 -0.8081 -0.9066 -0.0702 -0.4170
-4 7 0 0.1314 -3.8118 7.3411 0.1811 -0.7687 -0.3156 -0.5571
-2 9 3 0.1214 -2.1367 8.5311 2.9151 -0.9173 -0.3821 -0.1113
3 -7 -5 0.1152 2.7584 -6.7687 -5.2159 0.7582 0.6516 0.0113
-3 7 5 0.1119 -3.1292 6.7782 4.7655 -0.7552 -0.6480 -0.0991
-4 4 6 0.1098 -3.5439 4.3383 6.4910 -0.5198 -0.8542 -0.0119
4 -1 -7 0.1000 3.9865 -1.4836 -7.1265 0.2304 0.9732 0.0122
-5 2 6 0.1105 -5.0009 1.5559 5.5642 -0.2236 -0.9346 -0.2784
-3 -2 8 0.1149 -2.8669 -1.5919 8.0303 0.0812 -0.9698 0.2304
5 1 -6 0.0640 4.9988 1.3437 -5.6247 -0.0767 0.9628 0.2606
-4 0 -5 0.2348 -4.3505 0.5000 -4.8698 -0.0089 0.0107 -0.9989
-6 -1 4 0.1231 -5.5738 -1.1256 4.0920 0.0686 -0.8842 -0.4629
4 -1 5 0.1788 4.3616 -0.5201 4.8488 0.0112 -0.0081 0.9989
4 4 -6 0.0793 3.7072 4.3667 -6.2981 -0.3854 0.9231 0.0120
-5 -3 3 0.1315 -5.4150 -3.4883 2.9374 0.3256 -0.7894 -0.5205
-3 -8 1 0.1275 -3.2825 -7.9668 1.4180 0.8083 -0.4945 -0.3183
4 5 4 0.1659 4.1568 4.7064 3.5327 -0.5183 0.1272 0.8439
-2 -9 0 0.1380 -1.7767 -9.1335 -0.1737 0.9473 -0.2259 -0.2249
3 -7 2 0.1169 3.4127 -7.0451 2.3827 0.7118 0.0611 0.7002
-1 -9 -3 0.1601 -0.8244 -8.9552 -2.6444 0.9548 0.0766 -0.2844
2 -9 -4 0.1298 1.6262 -8.5291 -3.5144 0.9224 0.3853 -0.0078
3 -4 -7 0.1049 3.4632 -4.3305 -6.5796 0.5197 0.8543 -0.0065
-4 -2 7 0.1082 -3.9620 -1.5237 7.1486 0.0815 -0.9970 0.0061
3 2 -8 0.1073 3.3926 1.5548 -7.6761 -0.0802 0.9887 -0.1281
-4 -4 6 0.0951 -3.6265 -4.3745 6.3866 0.3854 -0.9231 0.0064
3 4 -7 0.1110 2.9362 4.3750 -7.0219 -0.3800 0.9124 -0.1538
-4 -7 4 0.1197 -3.8746 -6.5367 3.7482 0.6359 -0.7381 -0.2258
5 4 2 0.1596 4.7240 4.4820 2.2774 -0.4817 0.2862 0.8268
0 8 -5 0.1218 0.3602 8.1636 -4.5767 -0.8010 0.4910 -0.3433

_olex2_date_sample_data_collection 1386334944.93
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_22
_database_code_depnum_ccdc_archive 'CCDC 1453794'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;
_audit_creation_date             2016-04-12
_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         'C26 H56 N6 O10 U'
_chemical_formula_sum            'C26 H56 N6 O10 U'
_chemical_formula_weight         850.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H56 N4 O10 U1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4988(7)
_cell_length_b                   10.8674(9)
_cell_length_c                   18.8816(12)
_cell_angle_alpha                88.045(6)
_cell_angle_beta                 79.572(6)
_cell_angle_gamma                76.641(7)
_cell_volume                     1865.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3318
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.7440
_cell_measurement_theta_min      4.1780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.703
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.2943
_exptl_crystal_size_mid          0.1499
_exptl_crystal_size_min          0.0766
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11777
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.937
_diffrn_reflns_theta_min         4.181
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   64.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega   42.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega  -67.00   25.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      -54.7289   30.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega -121.00   -4.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  126.0000   60.0000 117

#__ type_ start__ end____ width___ exp.time_
  7 omega  -77.00  -38.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      -54.7289   45.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega -150.00 -118.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega -156.00  -80.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega -145.00 -105.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   11.00  146.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -       54.7289   45.0000   68.0000 135

#__ type_ start__ end____ width___ exp.time_
 12 omega   -4.00   21.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega  -43.00  -18.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   71.00  113.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 15 omega   64.00   90.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   84.00  158.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   98.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega    8.00   37.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 19 omega   15.00  150.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   60.0000 135

#__ type_ start__ end____ width___ exp.time_
 20 omega   68.00  114.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 21 omega   59.00   96.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 22 omega   62.00  157.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577   50.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 23 omega  113.00  142.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega   80.00  140.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 25 omega   94.00  136.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00   64.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   42.00   68.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  158.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 29 omega  103.00  130.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   65.00  108.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 31 omega   12.00   80.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 32 omega    8.00   33.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   14.00   70.00   1.0000    1.7800
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000  -30.0000 56
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1166617000
_diffrn_orient_matrix_UB_12      0.0409776000
_diffrn_orient_matrix_UB_13      -0.0484264000
_diffrn_orient_matrix_UB_21      -0.0290927000
_diffrn_orient_matrix_UB_22      -0.1340037000
_diffrn_orient_matrix_UB_23      0.0044938000
_diffrn_orient_matrix_UB_31      -0.1193355000
_diffrn_orient_matrix_UB_32      0.0399327000
_diffrn_orient_matrix_UB_33      0.0672137000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3822
_reflns_number_total             6875
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.889
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00159(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+15.4776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C24 \\sim C26 \\sim C25: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C8 \\sim C7 \\sim C9: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
C11 \\sim C13 \\sim C12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C19 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
U1 \\sim O4 \\sim N3 \\sim O3 \\sim O1 \\sim O6 \\sim O8 \\sim N6 \\sim O9
\\sim O2 \\sim O7: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
U1 \\sim O6 \\sim O8 \\sim O7 \\sim O9 \\sim N6 \\sim O4 \\sim O1 \\sim N3
\\sim O3 \\sim O2: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C18 \\sim C17: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C15 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11), C20(H20), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C4(H4A,H4B), C2(H2A,H2B), C19(H19A,H19B),
 C23(H23A,H23B), C17(H17A,H17B), C15(H15A,H15B)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C),
 C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C)
;
_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 0.20511(7) 0.56445(6) 0.25627(3) 0.0668(3) Uani 1 1 d . U . . .
N2 N 0.5236(15) 0.8079(13) 0.2026(8) 0.062(4) Uani 1 1 d . . . . .
N5 N -0.0134(18) 0.2615(14) 0.2908(8) 0.072(4) Uani 1 1 d . . . . .
N4 N 0.0687(17) 0.2682(15) 0.3972(9) 0.075(4) Uani 1 1 d . . . . .
N1 N 0.4682(15) 0.7542(14) 0.0938(7) 0.064(4) Uani 1 1 d . . . . .
C10 C 0.6098(19) 0.7551(17) 0.0460(9) 0.065(5) Uani 1 1 d . . . . .
H10A H 0.6700 0.7902 0.0726 0.078 Uiso 1 1 calc R . . . .
H10B H 0.5907 0.8107 0.0059 0.078 Uiso 1 1 calc R . . . .
O6 O 0.0998(13) 0.5862(11) 0.1881(5) 0.069(3) Uani 1 1 d . U . . .
O1 O 0.3115(13) 0.5425(12) 0.3238(6) 0.072(3) Uani 1 1 d . U . . .
C7 C 0.222(2) 0.8317(19) 0.0625(12) 0.088(6) Uani 1 1 d . U . . .
H7 H 0.1807 0.8493 0.1135 0.106 Uiso 1 1 calc R . . . .
C9 C 0.259(3) 0.949(2) 0.0293(13) 0.113(8) Uani 1 1 d . U . . .
H9A H 0.2962 0.9344 -0.0212 0.170 Uiso 1 1 calc GR . . . .
H9B H 0.3333 0.9707 0.0518 0.170 Uiso 1 1 calc GR . . . .
H9C H 0.1731 1.0165 0.0360 0.170 Uiso 1 1 calc GR . . . .
C8 C 0.105(3) 0.795(2) 0.0267(14) 0.117(8) Uani 1 1 d . U . . .
H8A H 0.0140 0.8563 0.0385 0.175 Uiso 1 1 calc GR . . . .
H8B H 0.0916 0.7131 0.0436 0.175 Uiso 1 1 calc GR . . . .
H8C H 0.1369 0.7911 -0.0246 0.175 Uiso 1 1 calc GR . . . .
C6 C 0.358(2) 0.7218(17) 0.0573(9) 0.066(5) Uani 1 1 d . . . . .
H6A H 0.3291 0.6472 0.0792 0.079 Uiso 1 1 calc R . . . .
H6B H 0.3998 0.7024 0.0071 0.079 Uiso 1 1 calc R . . . .
C11 C 0.696(2) 0.627(2) 0.0167(11) 0.081(6) Uani 1 1 d . U . . .
H11 H 0.6305 0.5874 -0.0049 0.098 Uiso 1 1 calc R . . . .
C13 C 0.822(2) 0.642(2) -0.0415(11) 0.102(7) Uani 1 1 d . U . . .
H13A H 0.7839 0.6873 -0.0811 0.153 Uiso 1 1 calc GR . . . .
H13B H 0.8807 0.5606 -0.0576 0.153 Uiso 1 1 calc GR . . . .
H13C H 0.8813 0.6892 -0.0226 0.153 Uiso 1 1 calc GR . . . .
C12 C 0.745(2) 0.544(2) 0.0769(14) 0.120(9) Uani 1 1 d . U . . .
H12A H 0.7903 0.5894 0.1056 0.180 Uiso 1 1 calc GR . . . .
H12B H 0.8139 0.4691 0.0575 0.180 Uiso 1 1 calc GR . . . .
H12C H 0.6610 0.5218 0.1064 0.180 Uiso 1 1 calc GR . . . .
C4 C 0.560(2) 0.931(2) 0.1802(11) 0.088(6) Uani 1 1 d . . . . .
H4A H 0.4959 0.9968 0.2119 0.106 Uiso 1 1 calc R . . . .
H4B H 0.5406 0.9493 0.1318 0.106 Uiso 1 1 calc R . . . .
C5 C 0.720(3) 0.933(2) 0.1815(13) 0.126(10) Uani 1 1 d . . . . .
H5A H 0.7840 0.8682 0.1499 0.188 Uiso 1 1 calc GR . . . .
H5B H 0.7389 0.9180 0.2296 0.188 Uiso 1 1 calc GR . . . .
H5C H 0.7368 1.0140 0.1657 0.188 Uiso 1 1 calc GR . . . .
C2 C 0.522(3) 0.779(2) 0.2787(10) 0.095(7) Uani 1 1 d . . . . .
H2A H 0.4227 0.7762 0.3015 0.113 Uiso 1 1 calc R . . . .
H2B H 0.5493 0.8466 0.3015 0.113 Uiso 1 1 calc R . . . .
C3 C 0.624(3) 0.656(3) 0.2907(14) 0.136(11) Uani 1 1 d . . . . .
H3A H 0.6015 0.5893 0.2658 0.203 Uiso 1 1 calc GR . . . .
H3B H 0.6132 0.6381 0.3413 0.203 Uiso 1 1 calc GR . . . .
H3C H 0.7239 0.6612 0.2726 0.203 Uiso 1 1 calc GR . . . .
C1 C 0.447(2) 0.750(2) 0.1651(10) 0.073(5) Uani 1 1 d . . . . .
C20 C 0.295(4) 0.198(3) 0.4511(18) 0.145(10) Uani 1 1 d . U . . .
H20 H 0.2520 0.1330 0.4778 0.174 Uiso 1 1 calc R . . . .
C22 C 0.380(4) 0.251(4) 0.499(2) 0.198(15) Uani 1 1 d . U . . .
H22A H 0.4269 0.3118 0.4733 0.298 Uiso 1 1 calc GR . . . .
H22B H 0.4528 0.1827 0.5141 0.298 Uiso 1 1 calc GR . . . .
H22C H 0.3132 0.2899 0.5411 0.298 Uiso 1 1 calc GR . . . .
C19 C 0.168(3) 0.307(2) 0.4354(11) 0.089(6) Uani 1 1 d . U . . .
H19A H 0.1128 0.3455 0.4807 0.107 Uiso 1 1 calc R . . . .
H19B H 0.2089 0.3710 0.4076 0.107 Uiso 1 1 calc R . . . .
C24 C -0.148(3) 0.277(3) 0.4971(13) 0.114(8) Uani 1 1 d . U . . .
H24 H -0.0965 0.3091 0.5301 0.136 Uiso 1 1 calc R . . . .
C26 C -0.235(3) 0.186(3) 0.5401(13) 0.147(11) Uani 1 1 d . U . . .
H26A H -0.3209 0.2343 0.5706 0.220 Uiso 1 1 calc GR . . . .
H26B H -0.1742 0.1316 0.5692 0.220 Uiso 1 1 calc GR . . . .
H26C H -0.2650 0.1355 0.5073 0.220 Uiso 1 1 calc GR . . . .
C25 C -0.239(3) 0.384(3) 0.4668(17) 0.151(11) Uani 1 1 d . U . . .
H25A H -0.2862 0.3550 0.4320 0.227 Uiso 1 1 calc GR . . . .
H25B H -0.1781 0.4386 0.4437 0.227 Uiso 1 1 calc GR . . . .
H25C H -0.3118 0.4299 0.5045 0.227 Uiso 1 1 calc GR . . . .
C23 C -0.032(2) 0.195(2) 0.4394(11) 0.091(6) Uani 1 1 d . U . . .
H23A H 0.0257 0.1250 0.4626 0.109 Uiso 1 1 calc R . . . .
H23B H -0.0808 0.1601 0.4068 0.109 Uiso 1 1 calc R . . . .
C17 C 0.027(3) 0.1245(19) 0.2820(11) 0.101(7) Uani 1 1 d . U . . .
H17A H -0.0611 0.0925 0.2871 0.121 Uiso 1 1 calc R . . . .
H17B H 0.0803 0.0878 0.3199 0.121 Uiso 1 1 calc R . . . .
C15 C -0.090(3) 0.334(2) 0.2367(13) 0.105(8) Uani 1 1 d . U . . .
H15A H -0.0273 0.3197 0.1898 0.126 Uiso 1 1 calc R . . . .
H15B H -0.1106 0.4234 0.2480 0.126 Uiso 1 1 calc R . . . .
C16 C -0.229(3) 0.298(3) 0.2337(16) 0.152(11) Uani 1 1 d . U . . .
H16A H -0.2676 0.3360 0.1923 0.227 Uiso 1 1 calc GR . . . .
H16B H -0.2992 0.3273 0.2766 0.227 Uiso 1 1 calc GR . . . .
H16C H -0.2121 0.2078 0.2301 0.227 Uiso 1 1 calc GR . . . .
C14 C 0.042(2) 0.321(2) 0.3351(11) 0.082(6) Uani 1 1 d . . . . .
O9 O 0.1030(17) 0.7962(13) 0.2900(7) 0.095(4) Uani 1 1 d . U . . .
O8 O -0.0206(16) 0.6696(14) 0.3447(8) 0.096(4) Uani 1 1 d . U . . .
O10 O -0.094(2) 0.8731(16) 0.3640(10) 0.131(7) Uani 1 1 d . . . . .
N6 N -0.007(2) 0.779(2) 0.3345(9) 0.092(5) Uani 1 1 d . U . . .
O7 O 0.0704(15) 0.4299(15) 0.3193(7) 0.091(4) Uani 1 1 d . U . . .
O2 O 0.3518(15) 0.6988(14) 0.1995(6) 0.087(4) Uani 1 1 d . U . . .
O4 O 0.3052(17) 0.3329(12) 0.2225(7) 0.088(4) Uani 1 1 d . U . . .
O3 O 0.4229(16) 0.4545(15) 0.1638(8) 0.093(4) Uani 1 1 d . U . . .
O5 O 0.4847(18) 0.2563(16) 0.1406(8) 0.108(5) Uani 1 1 d . . . . .
N3 N 0.404(2) 0.3448(19) 0.1745(9) 0.083(5) Uani 1 1 d . U . . .
C18 C 0.122(4) 0.083(2) 0.2098(15) 0.173(14) Uani 1 1 d . U . . .
H18A H 0.0722 0.1223 0.1721 0.259 Uiso 1 1 calc GR . . . .
H18B H 0.1410 -0.0070 0.2053 0.259 Uiso 1 1 calc GR . . . .
H18C H 0.2137 0.1084 0.2062 0.259 Uiso 1 1 calc GR . . . .
C21 C 0.389(4) 0.141(4) 0.386(2) 0.231(19) Uani 1 1 d . U . . .
H21A H 0.4330 0.2038 0.3595 0.347 Uiso 1 1 calc GR . . . .
H21B H 0.3316 0.1093 0.3575 0.347 Uiso 1 1 calc GR . . . .
H21C H 0.4644 0.0734 0.3987 0.347 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O6 1.746(10) . ?
U1 O1 1.744(10) . ?
U1 O9 2.539(14) . ?
U1 O8 2.528(14) . ?
U1 N6 2.94(2) . ?
U1 O7 2.321(15) . ?
U1 O2 2.348(13) . ?
U1 O4 2.535(13) . ?
U1 O3 2.540(14) . ?
U1 N3 2.958(18) . ?
N2 C4 1.48(2) . ?
N2 C2 1.46(2) . ?
N2 C1 1.36(2) . ?
N5 C17 1.46(2) . ?
N5 C15 1.46(3) . ?
N5 C14 1.32(2) . ?
N4 C19 1.42(2) . ?
N4 C23 1.49(2) . ?
N4 C14 1.33(2) . ?
N1 C10 1.480(19) . ?
N1 C6 1.47(2) . ?
N1 C1 1.33(2) . ?
C10 C11 1.51(2) . ?
C7 C9 1.49(3) . ?
C7 C8 1.53(3) . ?
C7 C6 1.53(3) . ?
C11 C13 1.51(2) . ?
C11 C12 1.49(3) . ?
C4 C5 1.53(3) . ?
C2 C3 1.50(3) . ?
C1 O2 1.24(2) . ?
C20 C22 1.52(4) . ?
C20 C19 1.55(4) . ?
C20 C21 1.44(4) . ?
C24 C26 1.55(3) . ?
C24 C25 1.45(3) . ?
C24 C23 1.54(3) . ?
C17 C18 1.51(3) . ?
C15 C16 1.47(3) . ?
C14 O7 1.28(2) . ?
O9 N6 1.259(19) . ?
O8 N6 1.23(2) . ?
O10 N6 1.23(2) . ?
O4 N3 1.205(19) . ?
O3 N3 1.25(2) . ?
O5 N3 1.205(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
O6 U1 O9 88.5(5) . . ?
O6 U1 O8 89.4(5) . . ?
O6 U1 N6 88.6(6) . . ?
O6 U1 O7 92.4(5) . . ?
O6 U1 O2 91.9(5) . . ?
O6 U1 O4 91.2(5) . . ?
O6 U1 O3 88.0(5) . . ?
O6 U1 N3 88.6(5) . . ?
O1 U1 O6 179.6(6) . . ?
O1 U1 O9 91.7(5) . . ?
O1 U1 O8 91.0(5) . . ?
O1 U1 N6 91.7(6) . . ?
O1 U1 O7 87.8(5) . . ?
O1 U1 O2 87.8(5) . . ?
O1 U1 O4 88.6(5) . . ?
O1 U1 O3 91.6(5) . . ?
O1 U1 N3 91.1(6) . . ?
O9 U1 N6 25.2(4) . . ?
O9 U1 O3 131.7(5) . . ?
O9 U1 N3 156.5(5) . . ?
O8 U1 O9 49.8(4) . . ?
O8 U1 N6 24.6(4) . . ?
O8 U1 O4 129.9(4) . . ?
O8 U1 O3 177.0(5) . . ?
O8 U1 N3 153.5(5) . . ?
N6 U1 N3 176.7(5) . . ?
O7 U1 O9 113.9(5) . . ?
O7 U1 O8 64.1(5) . . ?
O7 U1 N6 88.7(5) . . ?
O7 U1 O2 175.7(5) . . ?
O7 U1 O4 65.8(5) . . ?
O7 U1 O3 114.4(5) . . ?
O7 U1 N3 89.5(5) . . ?
O2 U1 O9 66.1(5) . . ?
O2 U1 O8 115.8(5) . . ?
O2 U1 N6 91.3(5) . . ?
O2 U1 O4 114.2(4) . . ?
O2 U1 O3 65.9(5) . . ?
O2 U1 N3 90.7(5) . . ?
O4 U1 O9 179.6(5) . . ?
O4 U1 N6 154.5(5) . . ?
O4 U1 O3 48.6(4) . . ?
O4 U1 N3 23.8(4) . . ?
O3 U1 N6 156.8(5) . . ?
O3 U1 N3 24.9(4) . . ?
C2 N2 C4 114.6(16) . . ?
C1 N2 C4 122.0(16) . . ?
C1 N2 C2 119.1(15) . . ?
C17 N5 C15 117.0(18) . . ?
C14 N5 C17 122.2(19) . . ?
C14 N5 C15 119.4(18) . . ?
C19 N4 C23 115.7(16) . . ?
C14 N4 C19 121.0(16) . . ?
C14 N4 C23 121.0(17) . . ?
C6 N1 C10 114.3(13) . . ?
C1 N1 C10 125.5(16) . . ?
C1 N1 C6 118.3(14) . . ?
N1 C10 C11 114.5(14) . . ?
C9 C7 C8 110(2) . . ?
C9 C7 C6 111.8(18) . . ?
C8 C7 C6 110.1(17) . . ?
N1 C6 C7 110.7(15) . . ?
C13 C11 C10 109.5(17) . . ?
C12 C11 C10 109.7(17) . . ?
C12 C11 C13 113.0(19) . . ?
N2 C4 C5 113.4(19) . . ?
N2 C2 C3 112.8(19) . . ?
N1 C1 N2 120.8(17) . . ?
O2 C1 N2 118.2(16) . . ?
O2 C1 N1 120.9(18) . . ?
C22 C20 C19 108(3) . . ?
C21 C20 C22 112(3) . . ?
C21 C20 C19 113(3) . . ?
N4 C19 C20 114(2) . . ?
C25 C24 C26 114(2) . . ?
C25 C24 C23 113(2) . . ?
C23 C24 C26 106(2) . . ?
N4 C23 C24 112.5(18) . . ?
N5 C17 C18 112.4(17) . . ?
N5 C15 C16 112.0(19) . . ?
N5 C14 N4 120(2) . . ?
O7 C14 N5 121(2) . . ?
O7 C14 N4 119.2(19) . . ?
N6 O9 U1 95.7(12) . . ?
N6 O8 U1 96.9(12) . . ?
O9 N6 U1 59.1(11) . . ?
O8 N6 U1 58.5(11) . . ?
O8 N6 O9 117.6(19) . . ?
O10 N6 U1 176.5(15) . . ?
O10 N6 O9 118(2) . . ?
O10 N6 O8 124.4(18) . . ?
C14 O7 U1 153.9(13) . . ?
C1 O2 U1 168.7(14) . . ?
N3 O4 U1 98.2(12) . . ?
N3 O3 U1 96.6(11) . . ?
O4 N3 U1 58.0(10) . . ?
O4 N3 O3 116.4(17) . . ?
O4 N3 O5 123(2) . . ?
O3 N3 U1 58.5(10) . . ?
O5 N3 U1 179.3(16) . . ?
O5 N3 O3 120.8(19) . . ?

_shelx_SHELXL_version_number     2014/7
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
-2 -7 0 0.0803 -2.0115 -7.0116 -0.0153 -0.0519 0.9980 -0.0410
0 -6 4 0.1050 -0.0192 -6.0161 3.9934 -0.4377 0.8247 0.0305
-6 -3 -4 0.0570 -5.9960 -2.9955 -4.0337 0.7721 0.5577 0.3248
0 6 -4 0.0279 0.0192 6.0161 -3.9934 0.4377 -0.8247 -0.0305
-2 0 11 0.1358 -2.0050 -0.0129 10.9999 -0.2993 0.1095 0.9781
-3 5 -3 0.0323 -2.9851 5.0159 -3.0128 0.6997 -0.5988 0.3540
6 -1 4 0.0147 5.9895 -1.0122 4.0318 -0.9355 -0.0205 -0.4842
3 -1 -9 0.1000 3.0200 -0.9945 -8.9741 0.0415 0.0051 -1.0033
-5 2 -6 0.0620 -4.9830 2.0155 -6.0234 0.9556 -0.1522 0.2703

_olex2_date_sample_data_collection 1386657815.15
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_24
_database_code_depnum_ccdc_archive 'CCDC 1453795'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;
_audit_creation_date             2016-04-12
_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         'C26 H56 Br2 N4 O4 U'
_chemical_formula_sum            'C26 H56 Br2 N4 O4 U'
_chemical_formula_weight         886.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H56 N4 O4 Br2 U1'
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'
Br Br -0.6763 1.2805 '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'

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

_cell_length_a                   8.9803(4)
_cell_length_b                   13.5484(4)
_cell_length_c                   15.0855(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.086(4)
_cell_angle_gamma                90
_cell_volume                     1812.40(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9990
_cell_measurement_theta_min      4.4080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.436
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.2657
_exptl_crystal_size_mid          0.1386
_exptl_crystal_size_min          0.1082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22905
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.230
_diffrn_reflns_theta_min         4.411
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000    0.0000 151

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega -157.00  -95.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00  108.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -95.0000 -120.0000 131

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   26.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289   92.0000 -113.6262 25

#__ type_ start__ end____ width___ exp.time_
  7 omega    4.00  121.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289 -126.0000   90.0000 117

#__ type_ start__ end____ width___ exp.time_
  8 omega  -30.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289   30.0000   90.0000 185

#__ type_ start__ end____ width___ exp.time_
  9 omega  -28.00  153.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289   30.0000  -90.0000 181

#__ type_ start__ end____ width___ exp.time_
 10 omega    3.00   28.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       56.0000   91.0000   15.3543 25

#__ type_ start__ end____ width___ exp.time_
 11 omega    5.00   31.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       56.0000   90.0000  137.5840 26

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00   33.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       60.0000   89.0000   97.6047 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   15.00   43.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       64.0000   82.0000 -153.0328 28

#__ type_ start__ end____ width___ exp.time_
 14 omega   12.00   45.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       64.0000   82.0000  -51.6336 33

#__ type_ start__ end____ width___ exp.time_
 15 omega   17.00   43.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   80.0000   57.2712 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   44.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   81.0000  150.9756 27

#__ type_ start__ end____ width___ exp.time_
 17 omega  129.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   74.7106 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   17.00   47.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   79.0000 -107.3443 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   36.00   64.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   74.7106 28

#__ type_ start__ end____ width___ exp.time_
 20 omega   25.00   51.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       76.0000   76.0000    2.0276 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  124.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   71.0000   25.2719 34

#__ type_ start__ end____ width___ exp.time_
 22 omega   36.00   68.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   71.0000   25.2719 32

#__ type_ start__ end____ width___ exp.time_
 23 omega  100.00  142.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000  148.4303 42

#__ type_ start__ end____ width___ exp.time_
 24 omega   30.00   61.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000  148.4303 31

#__ type_ start__ end____ width___ exp.time_
 25 omega  110.00  157.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       84.0000   77.0000  -55.2018 47

#__ type_ start__ end____ width___ exp.time_
 26 omega   33.00   76.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       84.0000   77.0000  -55.2018 43

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00   66.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       88.0000   53.0000  113.1357 30

#__ type_ start__ end____ width___ exp.time_
 28 omega  132.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       88.0000   53.0000  113.1357 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   41.00   69.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       92.0000   77.0000 -134.7333 28

#__ type_ start__ end____ width___ exp.time_
 30 omega  106.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       92.0000   77.0000 -134.7333 49

#__ type_ start__ end____ width___ exp.time_
 31 omega  132.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      100.0000   75.0000  -29.6802 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   50.00   76.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      100.0000   75.0000  -29.6802 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  107.00  139.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      104.0000   75.0000  135.0410 32

#__ type_ start__ end____ width___ exp.time_
 34 omega   54.00   90.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      104.0000   75.0000  135.0410 36

#__ type_ start__ end____ width___ exp.time_
 35 omega   12.00  125.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 36 omega  104.00  157.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 37 omega   61.00   87.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   59.00  150.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 39 omega   60.00  134.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 40 omega   27.00   81.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 41 omega   20.00   76.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 42 omega   60.00  147.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
 43 omega  114.00  139.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 44 omega   35.00  106.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 45 omega   15.00   89.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
 46 omega   59.00  157.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 47 omega   59.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 48 omega   48.00   83.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 49 omega   59.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
 50 omega   60.00  151.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 51 omega   59.00  146.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 52 omega   47.00  115.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 53 omega  122.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 54 omega   59.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
 55 omega   94.00  131.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 56 omega   59.00   84.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 57 omega   21.00   85.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -64.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 58 omega  117.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -64.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 59 omega   59.00  151.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   30.0000 92
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0101683000
_diffrn_orient_matrix_UB_12      0.1085951000
_diffrn_orient_matrix_UB_13      0.0306463000
_diffrn_orient_matrix_UB_21      -0.0552567000
_diffrn_orient_matrix_UB_22      0.0334342000
_diffrn_orient_matrix_UB_23      -0.0972725000
_diffrn_orient_matrix_UB_31      -0.1643547000
_diffrn_orient_matrix_UB_32      -0.0045170000
_diffrn_orient_matrix_UB_33      0.0172919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2394
_reflns_number_total             3428
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.839
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C2(H2A,H2B), C6(H6A,H6B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C)
;
_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
U U 0.5000 0.5000 0.5000 0.05427(16) Uani 1 2 d S T P . .
Br Br 0.28816(15) 0.44410(12) 0.35080(9) 0.0993(4) Uani 1 1 d . . . . .
O2 O 0.6066(7) 0.6063(4) 0.4102(4) 0.0638(15) Uani 1 1 d . . . . .
C12 C 0.3938(17) 0.6794(16) 0.0464(9) 0.154(7) Uani 1 1 d . . . . .
H12A H 0.4862 0.6989 0.0269 0.231 Uiso 1 1 calc GR . . . .
H12B H 0.3263 0.7347 0.0423 0.231 Uiso 1 1 calc GR . . . .
H12C H 0.3481 0.6269 0.0089 0.231 Uiso 1 1 calc GR . . . .
N1 N 0.5371(9) 0.7120(5) 0.2954(5) 0.0624(18) Uani 1 1 d . . . . .
C13 C 0.510(2) 0.5474(13) 0.1543(11) 0.152(8) Uani 1 1 d . . . . .
H13A H 0.4594 0.5013 0.1116 0.229 Uiso 1 1 calc GR . . . .
H13B H 0.5136 0.5217 0.2138 0.229 Uiso 1 1 calc GR . . . .
H13C H 0.6113 0.5575 0.1426 0.229 Uiso 1 1 calc GR . . . .
C10 C 0.5280(12) 0.7221(8) 0.1971(6) 0.075(3) Uani 1 1 d . . . . .
H10A H 0.6286 0.7173 0.1817 0.089 Uiso 1 1 calc R . . . .
H10B H 0.4882 0.7867 0.1788 0.089 Uiso 1 1 calc R . . . .
C7 C 0.4313(12) 0.8104(8) 0.4109(6) 0.073(3) Uani 1 1 d . . . . .
H7 H 0.5034 0.7791 0.4581 0.088 Uiso 1 1 calc R . . . .
C2 C 0.8913(15) 0.5823(10) 0.3878(11) 0.111(5) Uani 1 1 d . . . . .
H2A H 0.9957 0.6021 0.3904 0.134 Uiso 1 1 calc R . . . .
H2B H 0.8687 0.5788 0.4485 0.134 Uiso 1 1 calc R . . . .
N2 N 0.7873(9) 0.6553(6) 0.3323(5) 0.072(2) Uani 1 1 d . . . . .
C1 C 0.6446(11) 0.6574(6) 0.3465(6) 0.060(2) Uani 1 1 d . . . . .
C6 C 0.4034(10) 0.7392(7) 0.3330(6) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.3585 0.6796 0.3528 0.077 Uiso 1 1 calc R . . . .
H6B H 0.3308 0.7684 0.2859 0.077 Uiso 1 1 calc R . . . .
C4 C 0.8605(12) 0.7375(9) 0.2952(7) 0.085(3) Uani 1 1 d . . . . .
H4A H 0.9323 0.7672 0.3424 0.102 Uiso 1 1 calc R . . . .
H4B H 0.7853 0.7869 0.2738 0.102 Uiso 1 1 calc R . . . .
C8 C 0.2864(14) 0.8265(10) 0.4485(8) 0.106(4) Uani 1 1 d . . . . .
H8A H 0.2088 0.8482 0.4014 0.160 Uiso 1 1 calc GR . . . .
H8B H 0.3025 0.8757 0.4948 0.160 Uiso 1 1 calc GR . . . .
H8C H 0.2562 0.7657 0.4731 0.160 Uiso 1 1 calc GR . . . .
C9 C 0.5017(14) 0.9050(9) 0.3853(8) 0.100(4) Uani 1 1 d . . . . .
H9A H 0.5886 0.8901 0.3579 0.149 Uiso 1 1 calc GR . . . .
H9B H 0.5315 0.9444 0.4380 0.149 Uiso 1 1 calc GR . . . .
H9C H 0.4298 0.9409 0.3435 0.149 Uiso 1 1 calc GR . . . .
C11 C 0.4280(15) 0.6430(12) 0.1462(8) 0.107(4) Uani 1 1 d . . . . .
H11 H 0.3338 0.6368 0.1709 0.128 Uiso 1 1 calc R . . . .
C5 C 0.9432(16) 0.7074(12) 0.2176(9) 0.127(6) Uani 1 1 d . . . . .
H5A H 0.8718 0.6815 0.1691 0.191 Uiso 1 1 calc GR . . . .
H5B H 1.0170 0.6578 0.2380 0.191 Uiso 1 1 calc GR . . . .
H5C H 0.9923 0.7640 0.1972 0.191 Uiso 1 1 calc GR . . . .
C3 C 0.865(3) 0.4873(13) 0.3432(18) 0.169(10) Uani 1 1 d . . . . .
H3A H 0.8743 0.4942 0.2810 0.254 Uiso 1 1 calc GR . . . .
H3B H 0.7651 0.4647 0.3480 0.254 Uiso 1 1 calc GR . . . .
H3C H 0.9376 0.4404 0.3711 0.254 Uiso 1 1 calc GR . . . .
O1 O 0.6199(7) 0.4047(5) 0.4741(5) 0.0764(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U Br 2.8118(12) . ?
U Br 2.8118(12) 3_666 ?
U O2 2.288(6) . ?
U O2 2.288(6) 3_666 ?
U O1 1.763(6) . ?
U O1 1.764(6) 3_666 ?
O2 C1 1.274(10) . ?
C12 C11 1.568(17) . ?
N1 C10 1.477(10) . ?
N1 C1 1.356(11) . ?
N1 C6 1.454(11) . ?
C13 C11 1.49(2) . ?
C10 C11 1.526(15) . ?
C7 C6 1.511(13) . ?
C7 C8 1.515(13) . ?
C7 C9 1.507(15) . ?
C2 N2 1.517(14) . ?
C2 C3 1.45(2) . ?
N2 C1 1.332(11) . ?
N2 C4 1.450(13) . ?
C4 C5 1.537(15) . ?

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
Br U Br 180.0 3_666 . ?
O2 U Br 90.63(15) 3_666 . ?
O2 U Br 89.37(15) . . ?
O2 U Br 89.37(15) 3_666 3_666 ?
O2 U Br 90.63(15) . 3_666 ?
O2 U O2 180.0 3_666 . ?
O1 U Br 90.8(2) . 3_666 ?
O1 U Br 89.2(2) 3_666 3_666 ?
O1 U Br 90.8(2) 3_666 . ?
O1 U Br 89.2(2) . . ?
O1 U O2 89.8(3) 3_666 . ?
O1 U O2 90.2(3) . . ?
O1 U O2 90.2(3) 3_666 3_666 ?
O1 U O2 89.8(3) . 3_666 ?
O1 U O1 180.0 . 3_666 ?
C1 O2 U 167.3(6) . . ?
C1 N1 C10 122.9(8) . . ?
C1 N1 C6 118.2(7) . . ?
C6 N1 C10 116.8(7) . . ?
N1 C10 C11 112.0(9) . . ?
C6 C7 C8 109.6(9) . . ?
C9 C7 C6 111.7(8) . . ?
C9 C7 C8 113.2(10) . . ?
C3 C2 N2 106.3(16) . . ?
C1 N2 C2 116.8(8) . . ?
C1 N2 C4 123.5(8) . . ?
C4 N2 C2 115.8(8) . . ?
O2 C1 N1 118.3(8) . . ?
O2 C1 N2 119.2(8) . . ?
N2 C1 N1 122.5(8) . . ?
N1 C6 C7 114.8(8) . . ?
N2 C4 C5 113.2(11) . . ?
C13 C11 C12 111.8(12) . . ?
C13 C11 C10 108.9(11) . . ?
C10 C11 C12 105.8(12) . . ?

_shelx_SHELXL_version_number     2014/7
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
5 3 0 0.1291 4.9991 3.0025 0.0001 0.3769 -0.1759 -0.8352
-6 -3 0 0.0774 -5.9990 -3.0029 -0.0001 -0.3871 0.2311 0.9995
0 -9 -1 0.0347 0.0020 -9.0031 -0.9995 -1.0083 -0.2039 0.0231
-1 -6 -6 0.0492 -0.9975 -6.0043 -5.9982 -0.8460 0.4378 0.0873
0 -1 10 0.0666 -0.0019 -0.9966 9.9972 0.1981 -1.0057 0.1777
0 3 -9 0.0614 0.0013 2.9976 -8.9975 0.0498 0.9754 -0.1693
0 6 7 0.0509 -0.0026 6.0044 6.9978 0.8665 -0.4798 0.0943
0 8 5 0.0492 -0.0026 8.0042 4.9983 1.0224 -0.2184 0.0507

_olex2_date_sample_data_collection 1386753068.12
_olex2_submission_special_instructions 'No special instructions were received'
