# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_U2Al2_1

_audit_creation_date             2013-11-14T14:12:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C36 H68 Al2 N6 O40 U2'
_chemical_formula_weight         1754.98

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   9.4451(10)
_cell_length_b                   30.530(3)
_cell_length_c                   9.7188(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.311(3)
_cell_angle_gamma                90
_cell_volume                     2790.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.48

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             1712
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_number            55350
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             6364
_reflns_number_gt                5225
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+2.7504P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6364
_refine_ls_number_parameters     412
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.048
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

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
U1 U 0.47911(2) 0.04739(2) 0.66927(2) 0.02255(4) Uani 1 d . .
Al1 Al 0.71732(10) 0.13004(3) 0.76954(10) 0.0219(2) Uani 1 d . .
O1 O 0.8979(2) 0.14184(8) 0.7094(2) 0.0269(5) Uani 1 d . .
O2 O 0.7144(2) 0.08084(7) 0.6578(2) 0.0203(5) Uani 1 d . .
O3 O 0.5449(2) 0.10918(7) 0.8115(2) 0.0219(5) Uani 1 d . .
O4 O 0.8085(2) 0.10148(8) 0.9281(2) 0.0280(6) Uani 1 d . .
O5 O 0.6305(2) 0.16356(8) 0.6168(3) 0.0282(6) Uani 1 d . .
O6 O 0.7139(2) 0.18045(8) 0.8767(3) 0.0287(6) Uani 1 d . .
O7 O 0.3255(3) 0.06705(9) 0.8461(3) 0.0349(6) Uani 1 d . .
O8 O 0.6168(2) 0.01615(8) 0.4850(3) 0.0326(6) Uani 1 d . .
O9 O 0.6543(3) 0.22275(9) 1.0436(3) 0.0401(7) Uani 1 d . .
O10 O 0.4019(2) 0.08489(8) 0.5442(3) 0.0309(6) Uani 1 d . .
O11 O 1.0252(3) 0.12613(9) 0.5358(3) 0.0386(7) Uani 1 d . .
O12 O 0.2814(3) 0.10097(9) 1.0408(3) 0.0378(7) Uani 1 d . .
O13 O 0.7618(3) -0.01140(9) 0.3484(3) 0.0393(7) Uani 1 d . .
O14 O 0.8390(3) 0.08397(10) 1.1473(3) 0.0444(7) Uani 1 d . .
O15 O 0.5549(3) 0.00851(9) 0.7891(3) 0.0356(6) Uani 1 d . .
O16 O 0.5514(3) 0.17737(10) 0.4008(3) 0.0550(9) Uani 1 d . .
O17 O 1.1550(3) 0.09103(10) 0.3137(3) 0.0448(7) Uani 1 d . .
H17C H 1.256(2) 0.0920(14) 0.324(4) 0.05 Uiso 1 d . .
H17D H 1.122(4) 0.0995(14) 0.398(3) 0.05 Uiso 1 d . .
O18 O 0.3128(3) 0.21075(11) 0.2751(4) 0.0584(9) Uani 1 d . .
H18C H 0.384(3) 0.1909(11) 0.310(4) 0.05 Uiso 1 d . .
H18D H 0.356(4) 0.2323(11) 0.220(4) 0.05 Uiso 1 d . .
O19 O 0.4180(4) 0.26899(11) 1.1028(4) 0.0655(10) Uani 1 d . .
H19C H 0.434(4) 0.2976(8) 1.142(4) 0.07 Uiso 1 d . .
H19D H 0.508(3) 0.2572(12) 1.082(4) 0.07 Uiso 1 d . .
O20 O 1.2803(4) 0.17180(11) 0.6650(5) 0.0756(12) Uani 1 d . .
H20C H 1.194(3) 0.1567(12) 0.638(4) 0.07 Uiso 1 d . .
H20D H 1.355(3) 0.1526(11) 0.661(4) 0.07 Uiso 1 d . .
C1 C 0.7598(4) 0.09286(11) 1.0431(4) 0.0273(8) Uani 1 d . .
C2 C 0.9203(4) 0.12069(11) 0.5989(4) 0.0255(8) Uani 1 d . .
C3 C 0.5027(4) 0.11505(12) 0.9457(3) 0.0256(8) Uani 1 d . .
C4 C 0.3561(4) 0.09358(12) 0.9456(4) 0.0284(8) Uani 1 d . .
C5 C 0.7390(4) 0.01649(12) 0.4366(4) 0.0283(8) Uani 1 d . .
C6 C 0.7951(4) 0.09028(11) 0.5447(3) 0.0244(7) Uani 1 d . .
C7 C 0.6296(4) 0.19045(12) 0.9677(4) 0.0272(8) Uani 1 d . .
C8 C 0.6231(4) 0.15490(13) 0.4884(4) 0.0323(9) Uani 1 d . .
C9 C 0.8531(4) 0.04882(12) 0.4849(4) 0.0283(8) Uani 1 d . .
H9A H 0.9061 0.0566 0.4076 0.034 Uiso 1 calc . .
H9B H 0.9185 0.035 0.5546 0.034 Uiso 1 calc . .
C10 C 0.4949(4) 0.16417(12) 0.9796(4) 0.0314(8) Uani 1 d . .
H10A H 0.4193 0.1771 0.9184 0.038 Uiso 1 calc . .
H10B H 0.4685 0.1671 1.0732 0.038 Uiso 1 calc . .
C11 C 0.7014(4) 0.11621(12) 0.4352(3) 0.0289(8) Uani 1 d . .
H11A H 0.761 0.1266 0.366 0.035 Uiso 1 calc . .
H11B H 0.632 0.0963 0.3896 0.035 Uiso 1 calc . .
C12 C 0.6004(4) 0.08959(14) 1.0521(4) 0.0339(9) Uani 1 d . .
H12A H 0.5807 0.0994 1.1433 0.041 Uiso 1 calc . .
H12B H 0.5741 0.0589 1.0448 0.041 Uiso 1 calc . .
N1 N 0.0657(3) 0.04130(10) 1.0318(3) 0.0353(8) Uani 1 d . .
H1A H -0.0118 0.0576 1.0663 0.042 Uiso 1 calc . .
H1B H 0.1482 0.0603 1.0356 0.042 Uiso 1 calc . .
C13 C 0.0259(4) 0.02847(13) 0.8885(4) 0.0371(9) Uani 1 d . .
H13A H 0.1063 0.0145 0.8511 0.044 Uiso 1 calc . .
H13B H 0.0009 0.0543 0.8336 0.044 Uiso 1 calc . .
C14 C 0.0985(4) 0.00270(13) 1.1207(4) 0.0418(10) Uani 1 d . .
H14A H 0.1198 0.0121 1.2157 0.05 Uiso 1 calc . .
H14B H 0.1815 -0.0121 1.0918 0.05 Uiso 1 calc . .
N2 N 0.9455(3) 0.24858(11) 1.0598(3) 0.0378(8) Uani 1 d . .
H2A H 0.9517 0.2798 1.042 0.045 Uiso 1 calc . .
H2B H 0.8513 0.2388 1.0247 0.045 Uiso 1 calc . .
N3 N 1.0797(4) 0.17025(11) 1.1663(4) 0.0489(10) Uani 1 d . .
H3A H 1.1721 0.1817 1.2006 0.059 Uiso 1 calc . .
H3B H 1.0791 0.139 1.185 0.059 Uiso 1 calc . .
C15 C 1.0566(5) 0.17759(15) 1.0163(5) 0.0487(12) Uani 1 d . .
H15A H 0.9674 0.1643 0.9805 0.058 Uiso 1 calc . .
H15B H 1.1325 0.1639 0.971 0.058 Uiso 1 calc . .
C16 C 0.9659(5) 0.24078(14) 1.2104(4) 0.0440(10) Uani 1 d . .
H16A H 0.8893 0.2545 1.2547 0.053 Uiso 1 calc . .
H16B H 1.0549 0.2538 1.248 0.053 Uiso 1 calc . .
C17 C 1.0531(5) 0.22526(16) 0.9861(5) 0.0482(11) Uani 1 d . .
H17A H 1.1461 0.2377 1.0128 0.058 Uiso 1 calc . .
H17B H 1.0322 0.2296 0.8874 0.058 Uiso 1 calc . .
C18 C 0.9679(5) 0.19198(15) 1.2397(5) 0.0517(12) Uani 1 d . .
H18A H 0.9862 0.1871 1.3383 0.062 Uiso 1 calc . .
H18B H 0.8758 0.1794 1.2094 0.062 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O15 1.767(3) . ?
U1 O10 1.777(2) . ?
U1 O3 2.387(2) . ?
U1 O7 2.425(2) . ?
U1 O2 2.457(2) . ?
U1 O8 2.498(2) . ?
U1 O13 2.518(2) 3_656 ?
U1 O8 2.565(2) 3_656 ?
Al1 O3 1.829(2) . ?
Al1 O2 1.852(2) . ?
Al1 O6 1.861(3) . ?
Al1 O1 1.888(2) . ?
Al1 O4 1.905(3) . ?
Al1 O5 1.923(3) . ?
O1 C2 1.287(4) . ?
O2 C6 1.424(4) . ?
O3 C3 1.410(4) . ?
O4 C1 1.275(4) . ?
O5 C8 1.271(4) . ?
O6 C7 1.281(4) . ?
O7 C4 1.273(4) . ?
O8 C5 1.286(4) . ?
O9 C7 1.240(4) . ?
O11 C2 1.224(4) . ?
O12 C4 1.236(4) . ?
O13 C5 1.241(4) . ?
O14 C1 1.232(4) . ?
O16 C8 1.243(4) . ?
O17 H17C 0.954(18) . ?
O17 H17D 0.938(18) . ?
O18 H18C 0.946(18) . ?
O19 H19C 0.962(18) . ?
O19 H19D 0.959(18) . ?
O20 H20C 0.956(18) . ?
O20 H20D 0.918(18) . ?
C1 C12 1.520(5) . ?
C2 C6 1.557(5) . ?
C3 C12 1.532(5) . ?
C3 C4 1.532(5) . ?
C3 C10 1.539(5) . ?
C5 C9 1.504(5) . ?
C6 C9 1.516(5) . ?
C6 C11 1.539(5) . ?
C7 C10 1.517(5) . ?
C8 C11 1.510(5) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
N1 C13 1.462(5) . ?
N1 C14 1.476(5) . ?
N1 H1A 0.97 . ?
N1 H1B 0.97 . ?
C13 C14 1.508(6) 3_557 ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
N2 C16 1.477(5) . ?
N2 C17 1.479(5) . ?
N2 H2A 0.97 . ?
N2 H2B 0.97 . ?
N3 C15 1.471(6) . ?
N3 C18 1.484(6) . ?
N3 H3A 0.97 . ?
N3 H3B 0.97 . ?
C15 C17 1.485(6) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 C18 1.516(6) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?

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
O15 U1 O10 177.86(11) . . ?
O15 U1 O3 94.68(10) . . ?
O10 U1 O3 87.43(10) . . ?
O15 U1 O7 86.07(11) . . ?
O10 U1 O7 95.21(10) . . ?
O3 U1 O7 62.28(8) . . ?
O15 U1 O2 89.79(10) . . ?
O10 U1 O2 90.96(9) . . ?
O3 U1 O2 60.63(7) . . ?
O7 U1 O2 122.15(8) . . ?
O15 U1 O8 90.58(11) . . ?
O10 U1 O8 87.90(10) . . ?
O3 U1 O8 126.29(7) . . ?
O7 U1 O8 171.12(8) . . ?
O2 U1 O8 65.99(7) . . ?
O15 U1 O13 93.45(11) . 3_656 ?
O10 U1 O13 85.60(10) . 3_656 ?
O3 U1 O13 124.73(8) . 3_656 ?
O7 U1 O13 63.92(8) . 3_656 ?
O2 U1 O13 173.37(8) . 3_656 ?
O8 U1 O13 108.15(8) . 3_656 ?
O15 U1 O8 88.67(10) . 3_656 ?
O10 U1 O8 89.25(10) . 3_656 ?
O3 U1 O8 174.36(7) . 3_656 ?
O7 U1 O8 113.54(8) . 3_656 ?
O2 U1 O8 124.03(7) . 3_656 ?
O8 U1 O8 58.08(9) . 3_656 ?
O13 U1 O8 50.37(8) 3_656 3_656 ?
O15 U1 C5 90.73(11) . 3_656 ?
O10 U1 C5 87.61(11) . 3_656 ?
O3 U1 C5 149.32(9) . 3_656 ?
O7 U1 C5 88.09(9) . 3_656 ?
O2 U1 C5 149.72(9) . 3_656 ?
O8 U1 C5 83.73(9) . 3_656 ?
O13 U1 C5 24.62(9) 3_656 3_656 ?
O8 U1 C5 25.76(8) 3_656 3_656 ?
O15 U1 Al1 95.23(8) . . ?
O10 U1 Al1 86.44(8) . . ?
O3 U1 Al1 29.86(5) . . ?
O7 U1 Al1 92.06(6) . . ?
O2 U1 Al1 30.98(5) . . ?
O8 U1 Al1 96.44(6) . . ?
O13 U1 Al1 153.80(6) 3_656 . ?
O8 U1 Al1 154.33(6) 3_656 . ?
C5 U1 Al1 174.03(7) 3_656 . ?
O3 Al1 O2 83.27(10) . . ?
O3 Al1 O6 95.83(11) . . ?
O2 Al1 O6 177.54(12) . . ?
O3 Al1 O1 169.63(12) . . ?
O2 Al1 O1 86.46(10) . . ?
O6 Al1 O1 94.49(11) . . ?
O3 Al1 O4 90.32(11) . . ?
O2 Al1 O4 94.83(11) . . ?
O6 Al1 O4 87.46(11) . . ?
O1 Al1 O4 89.09(11) . . ?
O3 Al1 O5 91.87(11) . . ?
O2 Al1 O5 89.81(11) . . ?
O6 Al1 O5 87.92(11) . . ?
O1 Al1 O5 89.54(11) . . ?
O4 Al1 O5 175.07(12) . . ?
O3 Al1 U1 40.52(7) . . ?
O2 Al1 U1 43.06(7) . . ?
O6 Al1 U1 135.77(8) . . ?
O1 Al1 U1 129.37(8) . . ?
O4 Al1 U1 97.32(8) . . ?
O5 Al1 U1 87.20(8) . . ?
C2 O1 Al1 112.7(2) . . ?
C6 O2 Al1 107.95(19) . . ?
C6 O2 U1 132.08(18) . . ?
Al1 O2 U1 105.96(10) . . ?
C3 O3 Al1 119.70(19) . . ?
C3 O3 U1 123.73(19) . . ?
Al1 O3 U1 109.62(10) . . ?
C1 O4 Al1 129.1(2) . . ?
C8 O5 Al1 128.9(2) . . ?
C7 O6 Al1 128.9(2) . . ?
C4 O7 U1 125.9(2) . . ?
C5 O8 U1 143.5(2) . . ?
C5 O8 U1 94.1(2) . 3_656 ?
U1 O8 U1 121.92(9) . 3_656 ?
C5 O13 U1 97.6(2) . 3_656 ?
H17C O17 H17D 109(3) . . ?
H18C O18 H18D 108(3) . . ?
H19C O19 H19D 108(3) . . ?
H20C O20 H20D 109(3) . . ?
O14 C1 O4 121.7(3) . . ?
O14 C1 C12 117.9(3) . . ?
O4 C1 C12 120.2(3) . . ?
O11 C2 O1 123.6(3) . . ?
O11 C2 C6 122.4(3) . . ?
O1 C2 C6 113.8(3) . . ?
O3 C3 C12 110.8(3) . . ?
O3 C3 C4 106.1(3) . . ?
C12 C3 C4 105.7(3) . . ?
O3 C3 C10 110.2(3) . . ?
C12 C3 C10 112.8(3) . . ?
C4 C3 C10 110.9(3) . . ?
O12 C4 O7 125.4(3) . . ?
O12 C4 C3 120.0(3) . . ?
O7 C4 C3 114.5(3) . . ?
O13 C5 O8 117.8(3) . . ?
O13 C5 C9 120.0(3) . . ?
O8 C5 C9 122.1(3) . . ?
O13 C5 U1 57.75(18) . 3_656 ?
O8 C5 U1 60.09(17) . 3_656 ?
C9 C5 U1 177.6(3) . 3_656 ?
O2 C6 C9 111.4(3) . . ?
O2 C6 C11 108.9(3) . . ?
C9 C6 C11 111.7(3) . . ?
O2 C6 C2 107.7(3) . . ?
C9 C6 C2 109.7(3) . . ?
C11 C6 C2 107.3(3) . . ?
O9 C7 O6 120.4(3) . . ?
O9 C7 C10 119.2(3) . . ?
O6 C7 C10 120.4(3) . . ?
O16 C8 O5 122.3(4) . . ?
O16 C8 C11 116.8(3) . . ?
O5 C8 C11 121.0(3) . . ?
C5 C9 C6 113.2(3) . . ?
C5 C9 H9A 108.9 . . ?
C6 C9 H9A 108.9 . . ?
C5 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C7 C10 C3 116.2(3) . . ?
C7 C10 H10A 108.2 . . ?
C3 C10 H10A 108.2 . . ?
C7 C10 H10B 108.2 . . ?
C3 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C8 C11 C6 115.7(3) . . ?
C8 C11 H11A 108.3 . . ?
C6 C11 H11A 108.3 . . ?
C8 C11 H11B 108.3 . . ?
C6 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C1 C12 C3 117.8(3) . . ?
C1 C12 H12A 107.9 . . ?
C3 C12 H12A 107.9 . . ?
C1 C12 H12B 107.9 . . ?
C3 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C13 N1 C14 111.4(3) . . ?
C13 N1 H1A 109.3 . . ?
C14 N1 H1A 109.3 . . ?
C13 N1 H1B 109.3 . . ?
C14 N1 H1B 109.3 . . ?
H1A N1 H1B 108 . . ?
N1 C13 C14 110.8(3) . 3_557 ?
N1 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 3_557 . ?
N1 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 3_557 . ?
H13A C13 H13B 108.1 . . ?
N1 C14 C13 110.4(3) . 3_557 ?
N1 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 3_557 . ?
N1 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 3_557 . ?
H14A C14 H14B 108.1 . . ?
C16 N2 C17 111.7(3) . . ?
C16 N2 H2A 109.3 . . ?
C17 N2 H2A 109.3 . . ?
C16 N2 H2B 109.3 . . ?
C17 N2 H2B 109.3 . . ?
H2A N2 H2B 107.9 . . ?
C15 N3 C18 111.1(3) . . ?
C15 N3 H3A 109.4 . . ?
C18 N3 H3A 109.4 . . ?
C15 N3 H3B 109.4 . . ?
C18 N3 H3B 109.4 . . ?
H3A N3 H3B 108 . . ?
N3 C15 C17 110.1(4) . . ?
N3 C15 H15A 109.6 . . ?
C17 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C17 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C18 110.0(4) . . ?
N2 C16 H16A 109.7 . . ?
C18 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
C18 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C15 112.3(4) . . ?
N2 C17 H17A 109.1 . . ?
C15 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C15 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
N3 C18 C16 110.2(4) . . ?
N3 C18 H18A 109.6 . . ?
C16 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
C16 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 1018644'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_U2Al2-2

_audit_creation_date             2013-11-14T16:49:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C26 H26 Al2 N2 O45 Sr2 U2'
_chemical_formula_weight         1791.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7930(8)
_cell_length_b                   10.6713(9)
_cell_length_c                   14.5554(13)
_cell_angle_alpha                78.605(3)
_cell_angle_beta                 85.842(3)
_cell_angle_gamma                86.569(3)
_cell_volume                     1333.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6135
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.98

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_F_000             842
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_T_max  0.7452
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.735

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_number            20450
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             4864
_reflns_number_gt                4303
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+4.5749P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4864
_refine_ls_number_parameters     368
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.861
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.256

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'

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
U1 U 0.48467(3) 0.45111(3) 0.65125(2) 0.01318(12) Uani 1 d . .
Sr1 Sr -0.19521(8) 0.66869(7) 0.77907(5) 0.01549(18) Uani 1 d . .
Al1 Al 0.2531(3) 0.2351(2) 0.79572(16) 0.0145(5) Uani 1 d . .
O1 O 0.4030(6) 0.3436(5) 0.8012(3) 0.0123(10) Uani 1 d . .
O2 O 0.1896(6) 0.2206(5) 0.9222(4) 0.0197(12) Uani 1 d . .
O3 O 0.3130(6) 0.2749(5) 0.6685(4) 0.0154(9) Uani 1 d . .
O4 O 0.5986(6) 0.5044(5) 0.7823(4) 0.0173(12) Uani 1 d . .
O5 O 0.3498(6) 0.3517(5) 0.3754(3) 0.0144(11) Uani 1 d . .
O6 O 0.1207(6) 0.1202(5) 0.7622(4) 0.0203(12) Uani 1 d . .
O7 O 0.0936(6) 0.3671(5) 0.7746(4) 0.0199(12) Uani 1 d . .
O8 O 0.6943(6) 0.4421(5) 0.9212(4) 0.0194(12) Uani 1 d . .
O9 O 0.1864(6) 0.2462(5) 1.0684(4) 0.0190(12) Uani 1 d . .
O10 O -0.4695(6) 0.7855(5) 0.8017(4) 0.0208(12) Uani 1 d . .
O11 O -0.2675(6) 0.3090(5) 1.0949(4) 0.0201(12) Uani 1 d . .
O12 O 0.3864(7) 0.0909(5) 0.8283(4) 0.0217(12) Uani 1 d . .
O13 O 0.0247(6) 0.5397(5) 0.8923(4) 0.0237(13) Uani 1 d . .
O14 O 0.6410(6) 0.3417(5) 0.6445(4) 0.0208(12) Uani 1 d . .
O15 O 0.4080(6) 0.4140(5) 0.5001(4) 0.0209(13) Uani 1 d . .
O16 O 0.0321(8) 0.0727(7) 0.6350(4) 0.0373(17) Uani 1 d . .
O17 O 0.3291(6) 0.5632(5) 0.6533(4) 0.0194(12) Uani 1 d . .
O18 O -0.0660(7) 0.5062(7) 0.6935(5) 0.0375(17) Uani 1 d . .
O19A O 0.6087(15) -0.0195(15) 0.8768(11) 0.023(3) Uani 0.5 d . .
O19B O 0.5500(15) -0.0311(15) 0.9104(11) 0.023(3) Uani 0.5 d . .
O20A O 0.0762(12) 0.7606(12) 0.7171(10) 0.057(4) Uani 0.702(16) d . .
O20B O 0.045(3) 0.753(3) 0.653(2) 0.057(4) Uani 0.298(16) d . .
O21A O -0.1659(15) 0.9085(12) 0.7479(10) 0.023(3) Uani 0.5 d . .
O21B O -0.2067(16) 0.9118(14) 0.6947(13) 0.037(4) Uani 0.5 d . .
O22 O -0.510(3) 1.006(2) 0.653(2) 0.118(6) Uani 0.5 d . .
O23 O -0.605(3) 0.886(2) 0.595(2) 0.118(6) Uani 0.5 d . .
O24 O -0.737(3) 0.865(2) 0.512(2) 0.118(6) Uani 0.5 d . .
N1 N -0.0665(7) 0.0963(6) 1.0914(5) 0.0177(14) Uani 1 d . .
H1A H -0.1481 0.1519 1.0955 0.027 Uiso 1 calc . .
H1B H 0.0213 0.1374 1.0911 0.027 Uiso 1 calc . .
H1C H -0.0715 0.0301 1.1415 0.027 Uiso 1 calc . .
C1 C 0.3376(8) 0.3363(7) 0.4625(5) 0.0136(15) Uani 1 d . .
C2 C 0.1080(10) 0.1372(8) 0.6733(6) 0.0218(18) Uani 1 d . .
C3 C 0.2461(8) 0.2625(7) 0.9883(5) 0.0144(16) Uani 1 d . .
C4 C 0.6053(8) 0.4296(7) 0.8620(5) 0.0148(16) Uani 1 d . .
C5 C 0.4909(9) 0.3227(7) 0.8807(5) 0.0151(16) Uani 1 d . .
C6 C 0.1895(9) 0.2541(7) 0.6166(5) 0.0154(9) Uani 1 d . .
C7 C 0.2493(10) 0.2304(7) 0.5207(5) 0.0178(17) Uani 1 d . .
H7A H 0.3155 0.1511 0.5295 0.021 Uiso 1 calc . .
H7B H 0.1617 0.2158 0.4857 0.021 Uiso 1 calc . .
C8 C 0.5111(11) 0.0791(8) 0.8708(7) 0.031(2) Uani 1 d . .
C9 C 0.0307(8) 0.4182(8) 0.6983(6) 0.0201(18) Uani 1 d . .
C10 C 0.3896(9) 0.3373(7) 0.9669(5) 0.0164(16) Uani 1 d . .
H10A H 0.3589 0.4291 0.9612 0.02 Uiso 1 calc . .
H10B H 0.4524 0.3135 1.022 0.02 Uiso 1 calc . .
C11 C 0.0740(9) 0.3686(8) 0.6086(6) 0.0193(17) Uani 1 d . .
H11A H 0.1162 0.4397 0.5611 0.023 Uiso 1 calc . .
H11B H -0.0203 0.3442 0.5847 0.023 Uiso 1 calc . .
C12 C -0.0685(8) 0.0463(7) 1.0034(5) 0.0167(16) Uani 1 d . .
H12A H -0.0645 0.118 0.9487 0.02 Uiso 1 calc . .
H12B H -0.164 0.0018 1.0032 0.02 Uiso 1 calc . .
C13 C 0.5854(9) 0.1963(8) 0.8899(6) 0.0211(18) Uani 1 d . .
H13A H 0.6775 0.2112 0.8466 0.025 Uiso 1 calc . .
H13B H 0.6205 0.1747 0.9545 0.025 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O14 1.760(6) . ?
U1 O17 1.765(5) . ?
U1 O1 2.341(5) . ?
U1 O4 2.396(5) . ?
U1 O3 2.445(5) . ?
U1 O15 2.458(5) . ?
U1 O5 2.581(5) 2_666 ?
Sr1 O18 2.502(6) . ?
Sr1 O21A 2.535(13) . ?
Sr1 O9 2.567(5) 2_567 ?
Sr1 O4 2.588(5) 1_455 ?
Sr1 O21B 2.642(14) . ?
Sr1 O20A 2.663(11) . ?
Sr1 O10 2.677(5) . ?
Sr1 O13 2.756(6) . ?
Sr1 O5 2.761(5) 2_566 ?
Sr1 O20B 2.77(3) . ?
Sr1 O8 3.013(6) 1_455 ?
Al1 O1 1.821(5) . ?
Al1 O3 1.860(6) . ?
Al1 O2 1.864(6) . ?
Al1 O12 1.882(6) . ?
Al1 O6 1.894(6) . ?
Al1 O7 1.923(6) . ?
O1 C5 1.412(9) . ?
O2 C3 1.280(9) . ?
O3 C6 1.419(9) . ?
O4 C4 1.274(9) . ?
O5 C1 1.243(9) . ?
O6 C2 1.283(10) . ?
O7 C9 1.285(10) . ?
O8 C4 1.237(9) . ?
O9 C3 1.227(9) . ?
O12 C8 1.285(11) . ?
O15 C1 1.288(9) . ?
O16 C2 1.221(9) . ?
O18 C9 1.224(10) . ?
O19A O19B 0.684(14) . ?
O19A C8 1.311(17) . ?
O19B C8 1.243(18) . ?
O20A O20B 1.00(3) . ?
O21A O21B 0.871(16) . ?
O23 O24 1.79(4) . ?
N1 C12 1.482(10) . ?
N1 H1A 0.91 . ?
N1 H1B 0.91 . ?
N1 H1C 0.91 . ?
C1 C7 1.493(10) . ?
C2 C6 1.538(11) . ?
C3 C10 1.513(10) . ?
C4 C5 1.537(10) . ?
C5 C10 1.513(11) . ?
C5 C13 1.529(10) . ?
C6 C7 1.519(11) . ?
C6 C11 1.533(11) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C13 1.527(12) . ?
C9 C11 1.518(11) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C12 1.522(14) 2_557 ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?

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
O14 U1 O17 177.8(2) . . ?
O14 U1 O1 92.3(2) . . ?
O17 U1 O1 89.9(2) . . ?
O14 U1 O4 86.8(2) . . ?
O17 U1 O4 94.6(2) . . ?
O1 U1 O4 62.73(17) . . ?
O14 U1 O3 89.2(2) . . ?
O17 U1 O3 91.5(2) . . ?
O1 U1 O3 60.05(17) . . ?
O4 U1 O3 122.38(18) . . ?
O14 U1 O15 89.1(2) . . ?
O17 U1 O15 89.2(2) . . ?
O1 U1 O15 127.00(17) . . ?
O4 U1 O15 169.65(18) . . ?
O3 U1 O15 67.01(17) . . ?
O14 U1 O15 88.2(2) . 2_666 ?
O17 U1 O15 89.7(2) . 2_666 ?
O1 U1 O15 172.42(16) . 2_666 ?
O4 U1 O15 109.77(17) . 2_666 ?
O3 U1 O15 127.52(17) . 2_666 ?
O15 U1 O15 60.6(2) . 2_666 ?
O14 U1 O5 94.4(2) . 2_666 ?
O17 U1 O5 84.9(2) . 2_666 ?
O1 U1 O5 122.58(16) . 2_666 ?
O4 U1 O5 60.84(16) . 2_666 ?
O3 U1 O5 175.40(16) . 2_666 ?
O15 U1 O5 110.08(17) . 2_666 ?
O15 U1 O5 49.86(16) 2_666 2_666 ?
O14 U1 C1 91.1(2) . 2_666 ?
O17 U1 C1 87.4(2) . 2_666 ?
O1 U1 C1 147.05(18) . 2_666 ?
O4 U1 C1 84.77(19) . 2_666 ?
O3 U1 C1 152.81(19) . 2_666 ?
O15 U1 C1 85.81(19) . 2_666 ?
O15 U1 C1 25.38(18) 2_666 2_666 ?
O5 U1 C1 24.48(18) 2_666 2_666 ?
O14 U1 Al1 95.48(18) . . ?
O17 U1 Al1 86.19(18) . . ?
O1 U1 Al1 29.43(12) . . ?
O4 U1 Al1 92.14(13) . . ?
O3 U1 Al1 31.25(12) . . ?
O15 U1 Al1 97.71(13) . . ?
O15 U1 Al1 157.97(12) 2_666 . ?
O5 U1 Al1 150.60(11) 2_666 . ?
C1 U1 Al1 172.60(15) 2_666 . ?
O18 Sr1 O21A 128.7(3) . . ?
O18 Sr1 O9 141.20(19) . 2_567 ?
O21A Sr1 O9 68.0(3) . 2_567 ?
O18 Sr1 O4 75.9(2) . 1_455 ?
O21A Sr1 O4 140.2(3) . 1_455 ?
O9 Sr1 O4 114.80(17) 2_567 1_455 ?
O18 Sr1 O21B 119.0(4) . . ?
O21A Sr1 O21B 19.2(4) . . ?
O9 Sr1 O21B 85.6(4) 2_567 . ?
O4 Sr1 O21B 126.7(4) 1_455 . ?
O18 Sr1 O20A 74.9(4) . . ?
O21A Sr1 O20A 61.0(4) . . ?
O9 Sr1 O20A 91.2(4) 2_567 . ?
O4 Sr1 O20A 150.5(3) 1_455 . ?
O21B Sr1 O20A 65.9(4) . . ?
O18 Sr1 O10 140.28(19) . . ?
O21A Sr1 O10 71.0(3) . . ?
O9 Sr1 O10 75.06(17) 2_567 . ?
O4 Sr1 O10 71.78(17) 1_455 . ?
O21B Sr1 O10 66.9(3) . . ?
O20A Sr1 O10 131.7(3) . . ?
O18 Sr1 O13 73.39(18) . . ?
O21A Sr1 O13 111.6(4) . . ?
O9 Sr1 O13 67.82(17) 2_567 . ?
O4 Sr1 O13 105.13(17) 1_455 . ?
O21B Sr1 O13 128.1(4) . . ?
O20A Sr1 O13 70.8(3) . . ?
O10 Sr1 O13 137.25(17) . . ?
O18 Sr1 O5 68.60(17) . 2_566 ?
O21A Sr1 O5 100.0(4) . 2_566 ?
O9 Sr1 O5 149.40(17) 2_567 2_566 ?
O4 Sr1 O5 56.22(16) 1_455 2_566 ?
O21B Sr1 O5 80.8(4) . 2_566 ?
O20A Sr1 O5 107.7(3) . 2_566 ?
O10 Sr1 O5 74.39(16) . 2_566 ?
O13 Sr1 O5 140.66(16) . 2_566 ?
O18 Sr1 O20B 64.1(7) . . ?
O21A Sr1 O20B 65.4(7) . . ?
O9 Sr1 O20B 111.2(8) 2_567 . ?
O4 Sr1 O20B 133.6(8) 1_455 . ?
O21B Sr1 O20B 62.6(7) . . ?
O20A Sr1 O20B 21.2(7) . . ?
O10 Sr1 O20B 128.1(6) . . ?
O13 Sr1 O20B 85.9(6) . . ?
O5 Sr1 O20B 86.6(7) 2_566 . ?
O18 Sr1 O8 85.5(2) . 1_455 ?
O21A Sr1 O8 144.6(3) . 1_455 ?
O9 Sr1 O8 79.40(16) 2_567 1_455 ?
O4 Sr1 O8 45.69(15) 1_455 1_455 ?
O21B Sr1 O8 153.7(3) . 1_455 ?
O20A Sr1 O8 135.3(3) . 1_455 ?
O10 Sr1 O8 88.19(16) . 1_455 ?
O13 Sr1 O8 65.21(16) . 1_455 ?
O5 Sr1 O8 101.48(15) 2_566 1_455 ?
O20B Sr1 O8 143.4(6) . 1_455 ?
O18 Sr1 C4 79.8(2) . 1_455 ?
O21A Sr1 C4 149.4(3) . 1_455 ?
O9 Sr1 C4 97.47(18) 2_567 1_455 ?
O4 Sr1 C4 22.81(18) 1_455 1_455 ?
O21B Sr1 C4 144.2(3) . 1_455 ?
O20A Sr1 C4 148.9(3) . 1_455 ?
O10 Sr1 C4 79.38(18) . 1_455 ?
O13 Sr1 C4 85.03(18) . 1_455 ?
O5 Sr1 C4 78.77(17) 2_566 1_455 ?
O20B Sr1 C4 143.9(7) . 1_455 ?
O8 Sr1 C4 22.89(17) 1_455 1_455 ?
O1 Al1 O3 81.2(2) . . ?
O1 Al1 O2 93.8(2) . . ?
O3 Al1 O2 171.8(3) . . ?
O1 Al1 O12 91.7(2) . . ?
O3 Al1 O12 97.7(3) . . ?
O2 Al1 O12 89.0(3) . . ?
O1 Al1 O6 166.5(3) . . ?
O3 Al1 O6 86.0(2) . . ?
O2 Al1 O6 99.3(3) . . ?
O12 Al1 O6 85.7(3) . . ?
O1 Al1 O7 95.1(2) . . ?
O3 Al1 O7 88.8(2) . . ?
O2 Al1 O7 85.0(3) . . ?
O12 Al1 O7 171.2(3) . . ?
O6 Al1 O7 88.8(3) . . ?
O1 Al1 U1 39.17(16) . . ?
O3 Al1 U1 42.99(16) . . ?
O2 Al1 U1 130.80(18) . . ?
O12 Al1 U1 102.8(2) . . ?
O6 Al1 U1 128.74(19) . . ?
O7 Al1 U1 86.02(18) . . ?
C5 O1 Al1 119.5(4) . . ?
C5 O1 U1 124.8(4) . . ?
Al1 O1 U1 111.4(2) . . ?
C3 O2 Al1 131.0(5) . . ?
C6 O3 Al1 108.4(4) . . ?
C6 O3 U1 132.4(4) . . ?
Al1 O3 U1 105.8(2) . . ?
C4 O4 U1 123.7(5) . . ?
C4 O4 Sr1 105.2(4) . 1_655 ?
U1 O4 Sr1 127.7(2) . 1_655 ?
C1 O5 U1 96.2(4) . 2_666 ?
C1 O5 Sr1 143.1(5) . 2_566 ?
U1 O5 Sr1 113.76(18) 2_666 2_566 ?
C2 O6 Al1 112.8(5) . . ?
C9 O7 Al1 129.6(5) . . ?
C4 O8 Sr1 85.7(5) . 1_655 ?
C3 O9 Sr1 140.0(5) . 2_567 ?
C8 O12 Al1 130.0(5) . . ?
C1 O15 U1 142.9(5) . . ?
C1 O15 U1 97.1(5) . 2_666 ?
U1 O15 U1 119.4(2) . 2_666 ?
C9 O18 Sr1 144.5(5) . . ?
O19B O19A C8 69(2) . . ?
O19A O19B C8 80(2) . . ?
O20B O20A Sr1 85.2(18) . . ?
O20A O20B Sr1 73.6(19) . . ?
O21B O21A Sr1 87.4(15) . . ?
O21A O21B Sr1 73.4(14) . . ?
C12 N1 H1A 109.5 . . ?
C12 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C12 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O5 C1 O15 116.9(7) . . ?
O5 C1 C7 121.4(6) . . ?
O15 C1 C7 121.7(7) . . ?
O5 C1 U1 59.4(4) . 2_666 ?
O15 C1 U1 57.5(4) . 2_666 ?
C7 C1 U1 179.2(5) . 2_666 ?
O16 C2 O6 124.7(7) . . ?
O16 C2 C6 121.1(7) . . ?
O6 C2 C6 114.1(6) . . ?
O9 C3 O2 122.3(7) . . ?
O9 C3 C10 118.6(7) . . ?
O2 C3 C10 119.1(6) . . ?
O8 C4 O4 123.3(7) . . ?
O8 C4 C5 121.7(7) . . ?
O4 C4 C5 114.9(6) . . ?
O8 C4 Sr1 71.4(4) . 1_655 ?
O4 C4 Sr1 51.9(4) . 1_655 ?
C5 C4 Sr1 166.9(5) . 1_655 ?
O1 C5 C10 109.8(6) . . ?
O1 C5 C13 111.3(6) . . ?
C10 C5 C13 114.7(7) . . ?
O1 C5 C4 105.7(6) . . ?
C10 C5 C4 108.3(6) . . ?
C13 C5 C4 106.5(6) . . ?
O3 C6 C7 109.8(6) . . ?
O3 C6 C11 109.9(6) . . ?
C7 C6 C11 111.7(6) . . ?
O3 C6 C2 107.2(6) . . ?
C7 C6 C2 111.0(6) . . ?
C11 C6 C2 107.1(6) . . ?
C1 C7 C6 114.7(6) . . ?
C1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O19B C8 O12 116.2(10) . . ?
O19B C8 O19A 31.0(7) . . ?
O12 C8 O19A 125.1(10) . . ?
O19B C8 C13 121.6(10) . . ?
O12 C8 C13 120.8(7) . . ?
O19A C8 C13 111.2(10) . . ?
O18 C9 O7 123.1(7) . . ?
O18 C9 C11 116.8(7) . . ?
O7 C9 C11 120.1(7) . . ?
C5 C10 C3 118.7(6) . . ?
C5 C10 H10A 107.6 . . ?
C3 C10 H10A 107.6 . . ?
C5 C10 H10B 107.6 . . ?
C3 C10 H10B 107.6 . . ?
H10A C10 H10B 107.1 . . ?
C9 C11 C6 116.3(7) . . ?
C9 C11 H11A 108.2 . . ?
C6 C11 H11A 108.2 . . ?
C9 C11 H11B 108.2 . . ?
C6 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
N1 C12 C12 109.3(7) . 2_557 ?
N1 C12 H12A 109.8 . . ?
C12 C12 H12A 109.8 2_557 . ?
N1 C12 H12B 109.8 . . ?
C12 C12 H12B 109.8 2_557 . ?
H12A C12 H12B 108.3 . . ?
C8 C13 C5 118.6(7) . . ?
C8 C13 H13A 107.7 . . ?
C5 C13 H13A 107.7 . . ?
C8 C13 H13B 107.7 . . ?
C5 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1018645'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_U2Fe2-1

_audit_creation_date             2013-11-14T16:30:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C32 H52 Fe2 Mg N4 O43 U2'
_chemical_formula_weight         1792.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2106(6)
_cell_length_b                   9.8799(7)
_cell_length_c                   15.1866(10)
_cell_angle_alpha                84.120(2)
_cell_angle_beta                 88.101(2)
_cell_angle_gamma                83.115(2)
_cell_volume                     1364.49(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9103
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.10

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       blade
_exptl_crystal_colour            dark--yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_F_000             864
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_T_max  0.7455
_shelx_estimated_absorpt_T_min   0.506
_shelx_estimated_absorpt_T_max   0.694

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_number            23483
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.348
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             6002
_reflns_number_gt                5297
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+7.7822P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6002
_refine_ls_number_parameters     391
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.271
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.145

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

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
U1 U 0.98101(2) 0.31775(2) 0.09550(2) 0.02742(7) Uani 1 d . .
Fe1 Fe 1.24040(9) 0.17535(7) 0.25732(5) 0.02437(16) Uani 1 d . .
Mg1 Mg 1 0.5 0.5 0.0267(5) Uani 1 d . .
O1 O 1.1661(5) 0.3262(4) 0.3363(2) 0.0299(8) Uani 1 d . .
O2 O 1.0540(5) 0.2912(4) 0.5021(2) 0.0306(9) Uani 1 d . .
H2E H 1.095(7) 0.285(7) 0.444(2) 0.05 Uiso 1 d . .
H2F H 0.980(6) 0.232(6) 0.513(4) 0.05 Uiso 1 d . .
O3 O 1.2216(4) 0.3184(4) 0.1571(2) 0.0258(8) Uani 1 d . .
O4 O 1.2248(4) 0.0478(4) 0.3667(3) 0.0313(9) Uani 1 d . .
O5 O 1.4394(4) 0.2322(4) 0.2619(3) 0.0317(9) Uani 1 d . .
O6 O 1.0469(4) 0.1543(4) 0.2188(2) 0.0266(8) Uani 1 d . .
O7 O 1.1004(5) 0.5332(4) 0.3765(3) 0.0354(10) Uani 1 d . .
O8 O 1.2238(5) 0.7108(4) 0.6609(3) 0.0332(9) Uani 1 d . .
H8A H 1.138(4) 0.715(7) 0.698(4) 0.05 Uiso 1 d . .
H8B H 1.308(4) 0.665(7) 0.693(4) 0.05 Uiso 1 d . .
O9 O 0.8172(5) 0.1445(4) 0.1399(3) 0.0378(10) Uani 1 d . .
O10 O 1.1454(5) -0.1195(4) 0.4516(3) 0.0382(10) Uani 1 d . .
O11 O 1.3206(5) 0.0136(4) 0.1958(3) 0.0401(10) Uani 1 d . .
O12 O 1.1184(5) 0.5127(4) 0.0321(3) 0.0369(10) Uani 1 d . .
O13 O 1.0597(5) 0.2090(4) 0.0173(3) 0.0393(10) Uani 1 d . .
O14 O 1.1969(5) 0.5060(5) 0.5595(3) 0.0442(11) Uani 1 d . .
H14C H 1.201(8) 0.575(5) 0.598(3) 0.05 Uiso 1 d . .
H14D H 1.244(3) 0.543(6) 0.5075(18) 0.05 Uiso 1 d . .
O15 O 0.9012(4) 0.4288(4) 0.1727(2) 0.0304(9) Uani 1 d . .
O16 O 1.2656(5) 0.6558(4) -0.0240(3) 0.0409(10) Uani 1 d . .
O17 O 0.7604(6) -0.0474(5) 0.2177(4) 0.0616(16) Uani 1 d . .
O18 O 1.5404(6) 0.4238(5) 0.2468(4) 0.0656(17) Uani 1 d . .
O19 O 1.3262(7) -0.1957(5) 0.1656(5) 0.086(2) Uani 1 d . .
O20A O 0.6879(18) -0.2628(16) 0.3261(11) 0.093(3) Uiso 0.5 d . .
O20B O 0.6100(18) -0.3057(16) 0.3448(11) 0.093(3) Uiso 0.5 d . .
O21A O 1.4161(13) 0.6110(13) 0.4129(8) 0.067(2) Uiso 0.5 d . .
O21B O 1.4382(13) 0.5129(13) 0.4397(8) 0.067(2) Uiso 0.5 d . .
O22 O 1.6585(12) 0.6560(11) 0.1770(7) 0.061(3) Uiso 0.5 d . .
C1 C 1.1276(6) -0.0347(5) 0.3876(3) 0.0247(11) Uani 1 d . .
C2 C 0.9977(7) 0.0236(5) 0.2357(4) 0.0302(12) Uani 1 d . .
C3 C 0.9885(6) -0.0191(6) 0.3360(3) 0.0290(12) Uani 1 d . .
H3A H 0.9178 0.0494 0.3627 0.035 Uiso 1 calc . .
H3B H 0.9471 -0.1076 0.3446 0.035 Uiso 1 calc . .
C4 C 1.2565(8) -0.0905(6) 0.1843(4) 0.0402(15) Uani 1 d . .
C5 C 1.0906(8) -0.0818(6) 0.1837(4) 0.0407(15) Uani 1 d . .
H5A H 1.0635 -0.1733 0.2059 0.049 Uiso 1 calc . .
H5B H 1.0606 -0.0641 0.1211 0.049 Uiso 1 calc . .
C6 C 0.8445(8) 0.0403(6) 0.1961(4) 0.0397(15) Uani 1 d . .
C7 C 1.4439(7) 0.3564(6) 0.2329(4) 0.0329(13) Uani 1 d . .
C8 C 1.2430(6) 0.5608(6) 0.0321(4) 0.0313(12) Uani 1 d . .
C9 C 1.3616(6) 0.4985(6) 0.0948(4) 0.0318(12) Uani 1 d . .
H9A H 1.4167 0.5722 0.1109 0.038 Uiso 1 calc . .
H9B H 1.4305 0.4336 0.0638 0.038 Uiso 1 calc . .
C10 C 1.3067(7) 0.4238(6) 0.1788(4) 0.0311(12) Uani 1 d . .
C11 C 1.1554(6) 0.4561(5) 0.3221(3) 0.0273(11) Uani 1 d . .
C12 C 1.2122(7) 0.5219(6) 0.2362(4) 0.0334(13) Uani 1 d . .
H12A H 1.2708 0.5947 0.2495 0.04 Uiso 1 calc . .
H12B H 1.1277 0.5665 0.2011 0.04 Uiso 1 calc . .
N1 N 1.4931(7) 0.9088(6) 0.4344(4) 0.0491(14) Uani 1 d . .
H1A H 1.5368 0.8301 0.4032 0.059 Uiso 1 calc . .
H1B H 1.397 0.9425 0.4081 0.059 Uiso 1 calc . .
C13 C 1.4114(7) 0.9819(8) 0.5780(4) 0.0446(16) Uani 1 d . .
H13A H 1.3127 1.0176 0.5562 0.053 Uiso 1 calc . .
H13B H 1.4022 0.9514 0.6419 0.053 Uiso 1 calc . .
C14 C 1.4717(8) 0.8629(7) 0.5293(4) 0.0437(16) Uani 1 d . .
H14A H 1.5663 0.8215 0.5548 0.052 Uiso 1 calc . .
H14B H 1.4032 0.7924 0.5357 0.052 Uiso 1 calc . .
N2A N 0.5631(12) -0.0387(11) 0.0852(7) 0.038(2) Uiso 0.5 d A 1
H2A H 0.4796 -0.0695 0.1215 0.046 Uiso 0.5 calc A 1
H2B H 0.6496 -0.0492 0.1234 0.046 Uiso 0.5 calc A 1
C15A C 0.5931(17) -0.1232(15) 0.0114(10) 0.043(3) Uiso 0.5 d A 1
H15A H 0.6082 -0.221 0.0349 0.051 Uiso 0.5 calc A 1
H15B H 0.6843 -0.1003 -0.0199 0.051 Uiso 0.5 calc A 1
C16A C 0.5295(18) 0.1017(18) 0.0525(11) 0.048(4) Uiso 0.5 d A 1
H16A H 0.6177 0.135 0.0229 0.057 Uiso 0.5 calc A 1
H16B H 0.5025 0.1564 0.1029 0.057 Uiso 0.5 calc A 1
N2B N 0.5563(9) 0.0582(10) 0.0744(6) 0.0159(17) Uiso 0.5 d B 2
H2C H 0.624 0.1149 0.0987 0.019 Uiso 0.5 calc B 2
H2D H 0.4952 0.0212 0.1239 0.019 Uiso 0.5 calc B 2
C15B C 0.5402(13) -0.1456(10) -0.0072(7) 0.019(2) Uiso 0.5 d B 2
H15C H 0.599 -0.2201 -0.036 0.023 Uiso 0.5 calc B 2
H15D H 0.479 -0.1878 0.0403 0.023 Uiso 0.5 calc B 2
C16B C 0.6420(10) -0.0572(9) 0.0326(6) 0.0152(17) Uiso 0.5 d B 2
H16C H 0.7036 -0.1146 0.0776 0.018 Uiso 0.5 calc B 2
H16D H 0.7074 -0.0201 -0.0146 0.018 Uiso 0.5 calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O13 1.763(4) . ?
U1 O15 1.770(4) . ?
U1 O6 2.389(3) . ?
U1 O3 2.435(4) . ?
U1 O9 2.445(4) . ?
U1 O12 2.522(4) . ?
U1 O16 2.524(4) 2_765 ?
U1 O12 2.546(4) 2_765 ?
Fe1 O6 1.935(4) . ?
Fe1 O3 1.966(3) . ?
Fe1 O5 1.985(4) . ?
Fe1 O11 1.987(4) . ?
Fe1 O4 1.991(4) . ?
Fe1 O1 2.048(4) . ?
Mg1 O2 2.060(4) . ?
Mg1 O14 2.063(5) . ?
Mg1 O7 2.076(4) . ?
Mg1 H14D 2.34(2) . ?
O1 C11 1.272(6) . ?
O2 H2E 0.95(2) . ?
O3 C10 1.446(7) . ?
O4 C1 1.292(6) . ?
O5 C7 1.265(7) . ?
O6 C2 1.415(6) . ?
O7 C11 1.237(6) . ?
O8 H8A 0.96(5) . ?
O9 C6 1.274(7) . ?
O10 C1 1.219(6) . ?
O11 C4 1.275(8) . ?
O12 C8 1.294(7) . ?
O14 H14D 0.949(19) . ?
O16 C8 1.233(7) . ?
O17 C6 1.243(8) . ?
O18 C7 1.209(8) . ?
O19 C4 1.209(8) . ?
O20A O20B 0.900(18) . ?
O21A O21B 1.011(15) . ?
C1 C3 1.508(7) . ?
C2 C5 1.533(8) . ?
C2 C6 1.536(8) . ?
C2 C3 1.540(7) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.521(10) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C7 C10 1.572(8) . ?
C8 C9 1.506(8) . ?
C9 C10 1.510(7) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C12 1.542(8) . ?
C11 C12 1.504(7) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
N1 C13 1.466(9) 2_876 ?
N1 C14 1.480(8) . ?
N1 H1A 0.99 . ?
N1 H1B 0.99 . ?
C13 C14 1.494(10) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
N2A C16A 1.425(19) . ?
N2A C15A 1.465(18) . ?
N2A H2A 0.99 . ?
N2A H2B 0.99 . ?
C15A C16A 1.50(2) 2_655 ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C16A H16A 0.99 . ?
C16A H16B 0.99 . ?
N2B C16B 1.492(12) . ?
N2B C15B 1.507(13) 2_655 ?
N2B H2C 0.99 . ?
N2B H2D 0.99 . ?
C15B C16B 1.532(13) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16B H16C 0.99 . ?
C16B H16D 0.99 . ?

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
O13 U1 O15 179.12(17) . . ?
O13 U1 O6 93.51(16) . . ?
O15 U1 O6 87.37(15) . . ?
O13 U1 O3 89.54(17) . . ?
O15 U1 O3 90.86(16) . . ?
O6 U1 O3 62.80(12) . . ?
O13 U1 O9 87.34(19) . . ?
O15 U1 O9 93.08(16) . . ?
O6 U1 O9 61.79(13) . . ?
O3 U1 O9 124.16(12) . . ?
O13 U1 O12 92.63(18) . . ?
O15 U1 O12 86.83(15) . . ?
O6 U1 O12 127.46(13) . . ?
O3 U1 O12 65.13(12) . . ?
O9 U1 O12 170.70(13) . . ?
O13 U1 O16 92.19(18) . 2_765 ?
O15 U1 O16 87.33(17) . 2_765 ?
O6 U1 O16 123.28(13) . 2_765 ?
O3 U1 O16 173.52(12) . 2_765 ?
O9 U1 O16 62.20(13) . 2_765 ?
O12 U1 O16 108.53(13) . 2_765 ?
O13 U1 O12 88.72(16) . 2_765 ?
O15 U1 O12 90.41(15) . 2_765 ?
O6 U1 O12 173.66(13) . 2_765 ?
O3 U1 O12 123.21(13) . 2_765 ?
O9 U1 O12 112.44(14) . 2_765 ?
O12 U1 O12 58.27(18) . 2_765 ?
O16 U1 O12 50.62(14) 2_765 2_765 ?
O13 U1 C8 90.12(17) . 2_765 ?
O15 U1 C8 89.13(17) . 2_765 ?
O6 U1 C8 147.87(15) . 2_765 ?
O3 U1 C8 149.23(14) . 2_765 ?
O9 U1 C8 86.55(15) . 2_765 ?
O12 U1 C8 84.15(15) . 2_765 ?
O16 U1 C8 24.60(15) 2_765 2_765 ?
O12 U1 C8 26.04(15) 2_765 2_765 ?
O6 Fe1 O3 80.21(15) . . ?
O6 Fe1 O5 162.51(15) . . ?
O3 Fe1 O5 82.64(16) . . ?
O6 Fe1 O11 89.39(18) . . ?
O3 Fe1 O11 100.69(16) . . ?
O5 Fe1 O11 90.42(18) . . ?
O6 Fe1 O4 93.48(15) . . ?
O3 Fe1 O4 169.45(17) . . ?
O5 Fe1 O4 103.99(15) . . ?
O11 Fe1 O4 87.60(18) . . ?
O6 Fe1 O1 93.83(16) . . ?
O3 Fe1 O1 86.85(14) . . ?
O5 Fe1 O1 88.63(17) . . ?
O11 Fe1 O1 172.22(17) . . ?
O4 Fe1 O1 85.14(16) . . ?
O2 Mg1 O2 180 . 2_766 ?
O2 Mg1 O14 87.43(18) . . ?
O2 Mg1 O14 92.56(18) 2_766 . ?
O2 Mg1 O14 92.57(18) . 2_766 ?
O2 Mg1 O14 87.44(18) 2_766 2_766 ?
O14 Mg1 O14 180 . 2_766 ?
O2 Mg1 O7 88.41(15) . 2_766 ?
O2 Mg1 O7 91.59(15) 2_766 2_766 ?
O14 Mg1 O7 90.17(18) . 2_766 ?
O14 Mg1 O7 89.83(18) 2_766 2_766 ?
O2 Mg1 O7 91.59(15) . . ?
O2 Mg1 O7 88.41(15) 2_766 . ?
O14 Mg1 O7 89.83(18) . . ?
O14 Mg1 O7 90.17(18) 2_766 . ?
O7 Mg1 O7 180 2_766 . ?
O2 Mg1 H14D 93.6(15) . . ?
O2 Mg1 H14D 86.4(15) 2_766 . ?
O14 Mg1 H14D 23.8(6) . . ?
O14 Mg1 H14D 156.2(6) 2_766 . ?
O7 Mg1 H14D 113.3(7) 2_766 . ?
O7 Mg1 H14D 66.7(7) . . ?
C11 O1 Fe1 131.4(3) . . ?
Mg1 O2 H2E 101(4) . . ?
Mg1 O2 H2F 120(4) . . ?
H2E O2 H2F 110(4) . . ?
C10 O3 Fe1 106.1(3) . . ?
C10 O3 U1 134.8(3) . . ?
Fe1 O3 U1 107.06(16) . . ?
C1 O4 Fe1 128.5(3) . . ?
C7 O5 Fe1 112.6(4) . . ?
C2 O6 Fe1 117.8(3) . . ?
C2 O6 U1 125.7(3) . . ?
Fe1 O6 U1 109.92(16) . . ?
C11 O7 Mg1 133.4(4) . . ?
H8A O8 H8B 111(4) . . ?
C6 O9 U1 126.1(4) . . ?
C4 O11 Fe1 127.2(4) . . ?
C8 O12 U1 143.4(3) . . ?
C8 O12 U1 94.2(3) . 2_765 ?
U1 O12 U1 121.73(18) . 2_765 ?
Mg1 O14 H14C 117(4) . . ?
Mg1 O14 H14D 94.9(15) . . ?
H14C O14 H14D 102(4) . . ?
C8 O16 U1 97.0(4) . 2_765 ?
O10 C1 O4 119.8(5) . . ?
O10 C1 C3 120.5(5) . . ?
O4 C1 C3 119.6(4) . . ?
O6 C2 C5 110.9(5) . . ?
O6 C2 C6 105.0(4) . . ?
C5 C2 C6 105.7(5) . . ?
O6 C2 C3 110.8(4) . . ?
C5 C2 C3 113.8(5) . . ?
C6 C2 C3 110.2(5) . . ?
C1 C3 C2 118.0(5) . . ?
C1 C3 H3A 107.8 . . ?
C2 C3 H3A 107.8 . . ?
C1 C3 H3B 107.8 . . ?
C2 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
O19 C4 O11 120.6(7) . . ?
O19 C4 C5 117.8(6) . . ?
O11 C4 C5 121.3(5) . . ?
C4 C5 C2 119.7(5) . . ?
C4 C5 H5A 107.4 . . ?
C2 C5 H5A 107.4 . . ?
C4 C5 H5B 107.4 . . ?
C2 C5 H5B 107.4 . . ?
H5A C5 H5B 106.9 . . ?
O17 C6 O9 125.4(6) . . ?
O17 C6 C2 119.6(5) . . ?
O9 C6 C2 115.0(6) . . ?
O18 C7 O5 125.1(5) . . ?
O18 C7 C10 120.2(5) . . ?
O5 C7 C10 114.6(5) . . ?
O16 C8 O12 118.1(5) . . ?
O16 C8 C9 120.2(5) . . ?
O12 C8 C9 121.6(5) . . ?
O16 C8 U1 58.4(3) . 2_765 ?
O12 C8 U1 59.7(3) . 2_765 ?
C9 C8 U1 178.0(4) . 2_765 ?
C8 C9 C10 114.3(5) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O3 C10 C9 109.7(5) . . ?
O3 C10 C12 109.2(5) . . ?
C9 C10 C12 111.7(5) . . ?
O3 C10 C7 109.7(4) . . ?
C9 C10 C7 107.7(5) . . ?
C12 C10 C7 108.8(5) . . ?
O7 C11 O1 122.9(5) . . ?
O7 C11 C12 117.2(5) . . ?
O1 C11 C12 119.9(5) . . ?
C11 C12 C10 115.2(5) . . ?
C11 C12 H12A 108.5 . . ?
C10 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C10 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 N1 C14 111.6(5) 2_876 . ?
C13 N1 H1A 109.3 2_876 . ?
C14 N1 H1A 109.3 . . ?
C13 N1 H1B 109.3 2_876 . ?
C14 N1 H1B 109.3 . . ?
H1A N1 H1B 108 . . ?
N1 C13 C14 110.8(5) 2_876 . ?
N1 C13 H13A 109.5 2_876 . ?
C14 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 2_876 . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 C13 109.9(5) . . ?
N1 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16A N2A C15A 110.2(11) . . ?
C16A N2A H2A 109.6 . . ?
C15A N2A H2A 109.6 . . ?
C16A N2A H2B 109.6 . . ?
C15A N2A H2B 109.6 . . ?
H2A N2A H2B 108.1 . . ?
N2A C15A C16A 111.7(12) . 2_655 ?
N2A C15A H15A 109.3 . . ?
C16A C15A H15A 109.3 2_655 . ?
N2A C15A H15B 109.3 . . ?
C16A C15A H15B 109.3 2_655 . ?
H15A C15A H15B 107.9 . . ?
N2A C16A C15A 112.4(13) . 2_655 ?
N2A C16A H16A 109.1 . . ?
C15A C16A H16A 109.1 2_655 . ?
N2A C16A H16B 109.1 . . ?
C15A C16A H16B 109.1 2_655 . ?
H16A C16A H16B 107.9 . . ?
C16B N2B C15B 110.3(7) . 2_655 ?
C16B N2B H2C 109.6 . . ?
C15B N2B H2C 109.6 2_655 . ?
C16B N2B H2D 109.6 . . ?
C15B N2B H2D 109.6 2_655 . ?
H2C N2B H2D 108.1 . . ?
N2B C15B C16B 109.7(8) 2_655 . ?
N2B C15B H15C 109.7 2_655 . ?
C16B C15B H15C 109.7 . . ?
N2B C15B H15D 109.7 2_655 . ?
C16B C15B H15D 109.7 . . ?
H15C C15B H15D 108.2 . . ?
N2B C16B C15B 110.9(7) . . ?
N2B C16B H16C 109.5 . . ?
C15B C16B H16C 109.5 . . ?
N2B C16B H16D 109.5 . . ?
C15B C16B H16D 109.5 . . ?
H16C C16B H16D 108 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1018646'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_U2Fe2-2

_audit_creation_date             2014-02-17T14:47:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C36 H60 Fe2 N6 O36 U2'
_chemical_formula_weight         1740.66

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1422(13)
_cell_length_b                   11.376(2)
_cell_length_c                   14.798(3)
_cell_angle_alpha                84.551(6)
_cell_angle_beta                 89.290(6)
_cell_angle_gamma                77.814(6)
_cell_volume                     1333.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3183
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      20.52

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_F_000             842
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.4410
_exptl_absorpt_correction_T_max  0.5610
_shelx_estimated_absorpt_T_min   0.348
_shelx_estimated_absorpt_T_max   0.967

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_number            23431
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             4725
_reflns_number_gt                3762
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4725
_refine_ls_number_parameters     382
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

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
U1 U 0.87016(3) 0.53807(2) 0.13074(2) 0.02484(9) Uani 1 d . .
Fe1 Fe 0.95638(10) 0.73751(8) 0.28397(6) 0.0237(2) Uani 1 d . .
O1 O 0.7585(6) 0.9866(4) 0.0662(3) 0.0419(12) Uani 1 d . .
O2 O 0.4237(5) 0.5381(4) 0.3130(3) 0.0409(13) Uani 1 d . .
O3 O 1.0073(5) 0.4153(4) 0.4081(3) 0.0319(11) Uani 1 d . .
O4 O 0.7881(6) 0.3289(4) 0.3993(3) 0.0418(12) Uani 1 d . .
O5 O 0.7420(5) 0.6654(4) 0.0714(3) 0.0312(11) Uani 1 d . .
O6 O 1.0520(5) 0.6641(3) 0.1750(3) 0.0247(10) Uani 1 d . .
O7 O 1.0001(5) 0.4064(4) 0.1838(3) 0.0325(11) Uani 1 d . .
O8 O 0.8275(5) 0.8735(4) 0.1960(3) 0.0310(11) Uani 1 d . .
O9 O 1.1028(5) 0.5566(4) 0.0206(3) 0.0340(11) Uani 1 d . .
O10 O 0.8134(4) 0.6223(3) 0.2739(2) 0.0200(9) Uani 1 d . .
O11 O 0.6235(5) 0.5030(4) 0.2097(3) 0.0294(10) Uani 1 d . .
O12 O 1.1098(5) 0.6184(4) 0.3762(3) 0.0295(10) Uani 1 d . .
H12C H 1.217(4) 0.606(5) 0.349(4) 0.05 Uiso 1 d . .
H12D H 1.075(7) 0.544(3) 0.385(4) 0.05 Uiso 1 d . .
O13 O 1.1477(5) 0.8222(4) 0.2748(3) 0.0317(11) Uani 1 d . .
O14 O 0.8239(5) 0.8131(4) 0.3834(3) 0.0293(10) Uani 1 d . .
O15 O 0.6101(6) 0.8509(4) 0.4764(3) 0.0453(13) Uani 1 d . .
O16 O 0.7048(7) 0.3935(6) 0.0657(4) 0.0663(17) Uani 1 d . .
O17 O 1.3254(6) 0.8793(5) 0.1745(4) 0.0618(17) Uani 1 d . .
O18 O 0.2676(6) 0.2611(5) 0.3505(3) 0.0494(14) Uani 1 d . .
H18C H 0.333(6) 0.242(6) 0.405(3) 0.05 Uiso 1 d . .
H18D H 0.164(5) 0.316(5) 0.363(4) 0.05 Uiso 1 d . .
N1 N 0.4887(6) 0.0617(5) 0.1726(4) 0.0348(14) Uani 1 d . .
H1A H 0.4487 -0.0128 0.1841 0.042 Uiso 1 calc . .
H1B H 0.5754 0.0494 0.1268 0.042 Uiso 1 calc . .
N2 N 0.4742(7) 0.3045(5) 0.2099(4) 0.0352(14) Uani 1 d . .
H2A H 0.3898 0.3134 0.257 0.042 Uiso 1 calc . .
H2B H 0.512 0.38 0.1995 0.042 Uiso 1 calc . .
N3 N 0.9759(7) 0.1270(4) 0.4750(4) 0.0328(14) Uani 1 d . .
H3A H 1.0555 0.1489 0.5152 0.039 Uiso 1 calc . .
H3B H 0.9208 0.1997 0.4385 0.039 Uiso 1 calc . .
C1 C 0.6746(7) 0.6132(5) 0.3319(4) 0.0191(13) Uani 1 d . .
C2 C 0.5634(7) 0.5483(5) 0.2834(4) 0.0245(15) Uani 1 d . .
C3 C 1.1392(9) 0.7472(6) 0.1264(5) 0.0450(18) Uani 1 d . .
C4 C 1.2845(9) 0.6846(7) 0.0760(5) 0.0487(19) Uani 1 d . .
H4A H 1.3621 0.6293 0.1175 0.058 Uiso 1 calc . .
H4B H 1.3434 0.743 0.046 0.058 Uiso 1 calc . .
C5 C 1.2195(8) 0.8243(6) 0.1977(4) 0.0312(15) Uani 1 d . .
C6 C 0.8550(8) 0.9034(6) 0.1126(5) 0.0309(15) Uani 1 d . .
C7 C 0.7359(7) 0.5383(5) 0.4222(4) 0.0244(14) Uani 1 d . .
H7A H 0.7955 0.5845 0.457 0.029 Uiso 1 calc . .
H7B H 0.6392 0.5242 0.4571 0.029 Uiso 1 calc . .
C8 C 0.8507(9) 0.4178(6) 0.4086(4) 0.0304(16) Uani 1 d . .
C9 C 0.5784(7) 0.7386(5) 0.3515(4) 0.0259(15) Uani 1 d . .
H9A H 0.5481 0.7868 0.2942 0.031 Uiso 1 calc . .
H9B H 0.475 0.7303 0.3822 0.031 Uiso 1 calc . .
C10 C 0.6729(8) 0.8059(5) 0.4086(4) 0.0261(15) Uani 1 d . .
C11 C 1.0097(8) 0.8400(6) 0.0645(5) 0.0373(17) Uani 1 d . .
H11A H 1.0661 0.9007 0.0359 0.045 Uiso 1 calc . .
H11B H 0.9736 0.7982 0.0167 0.045 Uiso 1 calc . .
C12 C 1.2194(10) 0.6155(7) 0.0061(5) 0.0450(19) Uani 1 d . .
C13 C 0.5625(9) 0.0883(6) 0.2569(5) 0.0403(18) Uani 1 d . .
H13A H 0.6576 0.0239 0.2758 0.048 Uiso 1 calc . .
H13B H 0.4797 0.0933 0.3049 0.048 Uiso 1 calc . .
C14 C 0.6187(8) 0.2058(6) 0.2408(5) 0.0412(19) Uani 1 d . .
H14A H 0.6653 0.2243 0.2964 0.049 Uiso 1 calc . .
H14B H 0.7057 0.1993 0.195 0.049 Uiso 1 calc . .
C15 C 0.3994(9) 0.2795(6) 0.1260(5) 0.0383(18) Uani 1 d . .
H15A H 0.4804 0.279 0.0773 0.046 Uiso 1 calc . .
H15B H 0.3024 0.3434 0.1093 0.046 Uiso 1 calc . .
C16 C 0.3463(8) 0.1603(6) 0.1366(5) 0.0371(17) Uani 1 d . .
H16A H 0.2523 0.1649 0.178 0.045 Uiso 1 calc . .
H16B H 0.3099 0.1423 0.0783 0.045 Uiso 1 calc . .
C17 C 1.0676(9) 0.0380(6) 0.4145(5) 0.0437(19) Uani 1 d . .
H17A H 1.1517 0.0722 0.3804 0.052 Uiso 1 calc . .
H17B H 0.9894 0.0199 0.3716 0.052 Uiso 1 calc . .
C18 C 0.8485(8) 0.0767(6) 0.5299(5) 0.0392(18) Uani 1 d . .
H18A H 0.7644 0.0597 0.4901 0.047 Uiso 1 calc . .
H18B H 0.7927 0.1354 0.5699 0.047 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 1.761(4) . ?
U1 O7 1.763(4) . ?
U1 O11 2.398(4) . ?
U1 O6 2.403(4) . ?
U1 O10 2.407(4) . ?
U1 O9 2.513(4) . ?
U1 O9 2.563(4) 2_765 ?
U1 O16 2.591(5) . ?
Fe1 O10 1.944(4) . ?
Fe1 O6 1.963(4) . ?
Fe1 O14 1.970(4) . ?
Fe1 O13 1.994(4) . ?
Fe1 O8 2.038(4) . ?
Fe1 O12 2.058(4) . ?
O1 C6 1.250(7) . ?
O2 C2 1.238(7) . ?
O3 C8 1.269(7) . ?
O4 C8 1.244(8) . ?
O6 C3 1.434(8) . ?
O8 C6 1.278(7) . ?
O9 C12 1.278(8) . ?
O10 C1 1.426(6) . ?
O11 C2 1.296(7) . ?
O12 H12C 0.95(2) . ?
O12 H12D 0.95(2) . ?
O13 C5 1.275(7) . ?
O14 C10 1.297(7) . ?
O15 C10 1.227(7) . ?
O16 C12 1.224(8) 2_765 ?
O17 C5 1.197(8) . ?
O18 H18C 0.96(5) . ?
O18 H18D 0.96(5) . ?
N1 C13 1.476(8) . ?
N1 C16 1.496(8) . ?
N1 H1A 0.97 . ?
N1 H1B 0.97 . ?
N2 C15 1.467(8) . ?
N2 C14 1.487(8) . ?
N2 H2A 0.97 . ?
N2 H2B 0.97 . ?
N3 C18 1.485(8) . ?
N3 C17 1.491(8) . ?
N3 H3A 0.97 . ?
N3 H3B 0.97 . ?
C1 C2 1.510(8) . ?
C1 C9 1.528(8) . ?
C1 C7 1.543(7) . ?
C3 C4 1.478(9) . ?
C3 C11 1.561(9) . ?
C3 C5 1.657(10) . ?
C4 C12 1.521(10) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C6 C11 1.518(9) . ?
C7 C8 1.517(8) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C9 C10 1.510(9) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 O16 1.224(8) 2_765 ?
C12 U1 2.988(7) 2_765 ?
C13 C14 1.500(9) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.501(9) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.510(9) 2_756 ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C17 1.510(9) 2_756 ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?

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
O5 U1 O7 176.47(19) . . ?
O5 U1 O11 87.75(17) . . ?
O7 U1 O11 93.57(17) . . ?
O5 U1 O6 89.44(17) . . ?
O7 U1 O6 92.43(17) . . ?
O11 U1 O6 125.82(13) . . ?
O5 U1 O10 92.06(16) . . ?
O7 U1 O10 91.45(16) . . ?
O11 U1 O10 62.99(13) . . ?
O6 U1 O10 63.07(13) . . ?
O5 U1 O9 89.34(17) . . ?
O7 U1 O9 88.69(17) . . ?
O11 U1 O9 167.76(13) . . ?
O6 U1 O9 66.01(13) . . ?
O10 U1 O9 129.03(13) . . ?
O5 U1 O9 86.33(17) . 2_765 ?
O7 U1 O9 90.14(17) . 2_765 ?
O11 U1 O9 110.65(14) . 2_765 ?
O6 U1 O9 123.14(14) . 2_765 ?
O10 U1 O9 173.53(13) . 2_765 ?
O9 U1 O9 57.27(18) . 2_765 ?
O5 U1 O16 91.9(2) . . ?
O7 U1 O16 85.8(2) . . ?
O11 U1 O16 62.13(16) . . ?
O6 U1 O16 172.00(15) . . ?
O10 U1 O16 124.73(15) . . ?
O9 U1 O16 106.12(16) . . ?
O9 U1 O16 49.15(15) 2_765 . ?
O5 U1 C12 89.2(2) . 2_765 ?
O7 U1 C12 87.6(2) . 2_765 ?
O11 U1 C12 85.84(19) . 2_765 ?
O6 U1 C12 148.23(19) . 2_765 ?
O10 U1 C12 148.71(19) . 2_765 ?
O9 U1 C12 82.2(2) . 2_765 ?
O9 U1 C12 25.15(17) 2_765 2_765 ?
O16 U1 C12 24.01(18) . 2_765 ?
O5 U1 Fe1 86.63(14) . . ?
O7 U1 Fe1 96.54(14) . . ?
O11 U1 Fe1 93.83(10) . . ?
O6 U1 Fe1 32.01(9) . . ?
O10 U1 Fe1 31.57(9) . . ?
O9 U1 Fe1 97.86(10) . . ?
O9 U1 Fe1 154.20(11) 2_765 . ?
O16 U1 Fe1 155.96(13) . . ?
C12 U1 Fe1 175.87(14) 2_765 . ?
O10 Fe1 O6 80.16(16) . . ?
O10 Fe1 O14 93.25(16) . . ?
O6 Fe1 O14 170.41(18) . . ?
O10 Fe1 O13 163.69(17) . . ?
O6 Fe1 O13 85.00(17) . . ?
O14 Fe1 O13 102.27(18) . . ?
O10 Fe1 O8 97.86(17) . . ?
O6 Fe1 O8 85.62(16) . . ?
O14 Fe1 O8 88.42(17) . . ?
O13 Fe1 O8 87.67(17) . . ?
O10 Fe1 O12 90.95(17) . . ?
O6 Fe1 O12 96.44(16) . . ?
O14 Fe1 O12 90.59(17) . . ?
O13 Fe1 O12 83.99(17) . . ?
O8 Fe1 O12 171.18(18) . . ?
O10 Fe1 U1 40.41(11) . . ?
O6 Fe1 U1 40.46(12) . . ?
O14 Fe1 U1 131.69(13) . . ?
O13 Fe1 U1 125.42(12) . . ?
O8 Fe1 U1 86.49(13) . . ?
O12 Fe1 U1 100.66(13) . . ?
C3 O6 Fe1 107.5(4) . . ?
C3 O6 U1 134.1(4) . . ?
Fe1 O6 U1 107.53(16) . . ?
C6 O8 Fe1 130.3(4) . . ?
C12 O9 U1 140.3(4) . . ?
C12 O9 U1 96.4(4) . 2_765 ?
U1 O9 U1 122.73(18) . 2_765 ?
C1 O10 Fe1 123.9(3) . . ?
C1 O10 U1 126.6(3) . . ?
Fe1 O10 U1 108.02(15) . . ?
C2 O11 U1 126.7(4) . . ?
Fe1 O12 H12C 104(4) . . ?
Fe1 O12 H12D 111(4) . . ?
H12C O12 H12D 109(4) . . ?
C5 O13 Fe1 115.3(4) . . ?
C10 O14 Fe1 128.5(4) . . ?
C12 O16 U1 96.5(5) 2_765 . ?
H18C O18 H18D 108(4) . . ?
C13 N1 C16 112.8(5) . . ?
C13 N1 H1A 109 . . ?
C16 N1 H1A 109 . . ?
C13 N1 H1B 109 . . ?
C16 N1 H1B 109 . . ?
H1A N1 H1B 107.8 . . ?
C15 N2 C14 111.3(5) . . ?
C15 N2 H2A 109.4 . . ?
C14 N2 H2A 109.4 . . ?
C15 N2 H2B 109.4 . . ?
C14 N2 H2B 109.4 . . ?
H2A N2 H2B 108 . . ?
C18 N3 C17 111.2(5) . . ?
C18 N3 H3A 109.4 . . ?
C17 N3 H3A 109.4 . . ?
C18 N3 H3B 109.4 . . ?
C17 N3 H3B 109.4 . . ?
H3A N3 H3B 108 . . ?
O10 C1 C2 107.0(5) . . ?
O10 C1 C9 110.5(5) . . ?
C2 C1 C9 110.7(5) . . ?
O10 C1 C7 110.4(4) . . ?
C2 C1 C7 108.9(5) . . ?
C9 C1 C7 109.3(5) . . ?
O2 C2 O11 122.2(6) . . ?
O2 C2 C1 121.7(6) . . ?
O11 C2 C1 116.1(5) . . ?
O6 C3 C4 112.1(6) . . ?
O6 C3 C11 108.3(6) . . ?
C4 C3 C11 113.2(6) . . ?
O6 C3 C5 110.6(5) . . ?
C4 C3 C5 105.2(6) . . ?
C11 C3 C5 107.3(5) . . ?
C3 C4 C12 108.2(6) . . ?
C3 C4 H4A 110 . . ?
C12 C4 H4A 110 . . ?
C3 C4 H4B 110 . . ?
C12 C4 H4B 110 . . ?
H4A C4 H4B 108.4 . . ?
O17 C5 O13 126.6(7) . . ?
O17 C5 C3 121.5(6) . . ?
O13 C5 C3 111.7(6) . . ?
O1 C6 O8 122.6(6) . . ?
O1 C6 C11 116.0(6) . . ?
O8 C6 C11 121.4(6) . . ?
C8 C7 C1 112.9(5) . . ?
C8 C7 H7A 109 . . ?
C1 C7 H7A 109 . . ?
C8 C7 H7B 109 . . ?
C1 C7 H7B 109 . . ?
H7A C7 H7B 107.8 . . ?
O4 C8 O3 124.3(6) . . ?
O4 C8 C7 119.3(6) . . ?
O3 C8 C7 116.4(6) . . ?
C10 C9 C1 114.9(5) . . ?
C10 C9 H9A 108.5 . . ?
C1 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C1 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O15 C10 O14 121.4(6) . . ?
O15 C10 C9 121.4(6) . . ?
O14 C10 C9 117.2(5) . . ?
C6 C11 C3 115.2(6) . . ?
C6 C11 H11A 108.5 . . ?
C3 C11 H11A 108.5 . . ?
C6 C11 H11B 108.5 . . ?
C3 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O16 C12 O9 118.0(7) 2_765 . ?
O16 C12 C4 117.2(7) 2_765 . ?
O9 C12 C4 124.5(7) . . ?
O16 C12 U1 59.5(4) 2_765 2_765 ?
O9 C12 U1 58.5(3) . 2_765 ?
C4 C12 U1 173.6(5) . 2_765 ?
N1 C13 C14 109.4(6) . . ?
N1 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C13 110.1(5) . . ?
N2 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
N2 C15 C16 111.7(6) . . ?
N2 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 C15 110.6(5) . . ?
N1 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N3 C17 C18 110.1(6) . 2_756 ?
N3 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 2_756 . ?
N3 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 2_756 . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C17 109.8(5) . 2_756 ?
N3 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 2_756 . ?
N3 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 2_756 . ?
H18A C18 H18B 108.2 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1018647'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_U2Fe4

_audit_creation_date             2013-11-20T16:53:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C32 H84 Fe4 N8 O52 U2'
_chemical_formula_weight         2112.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2951(8)
_cell_length_b                   11.6508(9)
_cell_length_c                   14.0541(11)
_cell_angle_alpha                77.664(3)
_cell_angle_beta                 71.186(3)
_cell_angle_gamma                66.255(2)
_cell_volume                     1595.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6548
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.91

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blade
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_F_000             1036
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_T_max  0.5618
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.888

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_number            18604
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             5575
_reflns_number_gt                5005
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+11.7666P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5575
_refine_ls_number_parameters     488
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.303
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.204

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

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
U1 U -0.21266(3) 0.30455(2) 0.18884(2) 0.00777(10) Uani 1 d . .
Fe2 Fe 0.09016(10) 0.10669(9) 0.06731(7) 0.0070(2) Uani 1 d . .
Fe3 Fe -0.21004(10) 0.03820(9) 0.12102(7) 0.0069(2) Uani 1 d . .
O1 O -0.1860(5) 0.2234(5) 0.3082(4) 0.0136(11) Uani 1 d . .
O2 O 0.0120(5) 0.2805(4) 0.1099(3) 0.0090(10) Uani 1 d . .
O3 O -0.2452(5) 0.3957(5) 0.0742(4) 0.0150(11) Uani 1 d . .
O4 O 0.1361(5) 0.0457(4) 0.2042(4) 0.0106(11) Uani 1 d . .
O5 O -0.3452(5) 0.1982(4) 0.1772(4) 0.0101(7) Uani 1 d . .
O6 O -0.3957(5) 0.0224(4) 0.1359(4) 0.0097(7) Uani 1 d . .
O7 O -0.2374(5) -0.0420(5) 0.2715(4) 0.0129(11) Uani 1 d . .
O8 O 0.2593(5) 0.1587(5) 0.0260(4) 0.0120(11) Uani 1 d . .
O9 O -0.2017(5) 0.0689(4) -0.0282(3) 0.0082(10) Uani 1 d . .
O10 O -0.6024(5) 0.0761(5) 0.2364(4) 0.0154(11) Uani 1 d . .
O11 O 0.1043(5) 0.0667(5) 0.3647(4) 0.0145(11) Uani 1 d . .
O12 O -0.0889(5) 0.1145(4) 0.1151(3) 0.0098(10) Uani 1 d . .
O13 O 0.3332(5) 0.2921(5) 0.0612(4) 0.0106(10) Uani 1 d . .
O14 O -0.0972(5) -0.1333(4) 0.0805(3) 0.0097(10) Uani 1 d . .
O15 O -0.3002(6) -0.0409(5) 0.4384(4) 0.0197(12) Uani 1 d . .
O16 O -0.1680(5) 0.4706(4) 0.2286(4) 0.0119(11) Uani 1 d . .
O17 O -0.4377(5) 0.4091(5) 0.2758(4) 0.0137(11) Uani 1 d . .
O18 O -0.1136(5) 0.6389(4) 0.1994(4) 0.0143(11) Uani 1 d . .
O19 O -0.6530(5) 0.5178(5) 0.2968(4) 0.0180(8) Uani 1 d . .
O20 O 0.3501(6) 0.4261(5) 0.5891(4) 0.0204(12) Uani 1 d . .
O21 O 0.3672(6) 0.6231(5) 0.4402(4) 0.0199(12) Uani 1 d . .
O22 O 0.6011(6) 0.1047(5) 0.6010(4) 0.0209(13) Uani 1 d . .
O23 O 0.2160(6) 0.3038(5) 0.5245(5) 0.0236(13) Uani 1 d . .
O24 O 0.0939(6) 0.4972(5) 0.3847(5) 0.0255(14) Uani 1 d . .
O25 O 0.1946(6) 0.6829(6) 0.1176(5) 0.0303(15) Uani 1 d . .
O26A O 0.450(2) 0.643(2) 0.0005(16) 0.076(6) Uiso 0.5 d . .
O26B O 0.481(2) 0.580(2) 0.0454(16) 0.081(6) Uiso 0.5 d . .
C1 C -0.4621(7) 0.1842(7) 0.2448(5) 0.0103(6) Uani 1 d . .
C2 C 0.1020(7) 0.3090(6) 0.1425(5) 0.0094(9) Uani 1 d . .
C3 C 0.0597(7) 0.4530(6) 0.1382(5) 0.0097(9) Uani 1 d . .
H3A H 0.1195 0.4702 0.1671 0.012 Uiso 1 calc . .
H3B H 0.0757 0.4873 0.0664 0.012 Uiso 1 calc . .
C4 C -0.5789(7) 0.3105(7) 0.2529(6) 0.0128(7) Uani 1 d . .
H4A H -0.6045 0.3351 0.1883 0.015 Uiso 1 calc . .
H4B H -0.6565 0.2986 0.3063 0.015 Uiso 1 calc . .
C5 C -0.4909(7) 0.0896(6) 0.2022(5) 0.0088(6) Uani 1 d . .
C6 C 0.1036(7) 0.2483(6) 0.2518(5) 0.0096(15) Uani 1 d . .
H6A H 0.1798 0.255 0.2676 0.012 Uiso 1 calc . .
H6B H 0.0203 0.2987 0.2983 0.012 Uiso 1 calc . .
C7 C -0.0827(7) 0.5246(6) 0.1916(5) 0.0097(10) Uani 1 d . .
C8 C 0.2435(7) 0.2502(6) 0.0713(5) 0.0095(10) Uani 1 d . .
C9 C -0.5538(7) 0.4186(7) 0.2762(6) 0.0149(7) Uani 1 d . .
C10 C -0.4378(7) 0.1270(7) 0.3498(5) 0.0111(15) Uani 1 d . .
H10A H -0.4294 0.1916 0.3803 0.013 Uiso 1 calc . .
H10B H -0.5183 0.1094 0.3931 0.013 Uiso 1 calc . .
C11 C -0.3169(8) 0.0083(7) 0.3526(6) 0.0140(16) Uani 1 d . .
C12 C 0.1148(7) 0.1111(7) 0.2745(5) 0.0099(15) Uani 1 d . .
N1 N -0.0047(6) 0.7476(6) 0.2990(5) 0.0137(13) Uani 1 d . .
H1A H -0.0199 0.6808 0.3407 0.021 Uiso 1 calc . .
H1B H 0.0352 0.7254 0.2347 0.021 Uiso 1 calc . .
H1C H -0.084 0.813 0.3008 0.021 Uiso 1 calc . .
N2 N 0.1284(6) 0.8360(6) 0.4752(4) 0.0120(13) Uani 1 d . .
H2A H 0.2102 0.7729 0.4671 0.018 Uiso 1 calc . .
H2B H 0.0942 0.8523 0.541 0.018 Uiso 1 calc . .
H2C H 0.137 0.9066 0.4358 0.018 Uiso 1 calc . .
C13 C 0.0357(8) 0.7967(8) 0.4448(6) 0.0177(17) Uani 1 d . .
H13A H -0.0565 0.8598 0.4618 0.021 Uiso 1 calc . .
H13B H 0.0342 0.7145 0.4815 0.021 Uiso 1 calc . .
C14 C 0.0851(8) 0.7864(7) 0.3328(6) 0.0153(16) Uani 1 d . .
H14A H 0.0871 0.8686 0.2966 0.018 Uiso 1 calc . .
H14B H 0.1775 0.7235 0.3164 0.018 Uiso 1 calc . .
N3 N 0.6158(6) 0.7812(6) 0.2323(5) 0.0161(14) Uani 1 d . .
H3C H 0.612 0.8545 0.1923 0.024 Uiso 1 calc . .
H3D H 0.7026 0.7343 0.2325 0.024 Uiso 1 calc . .
H3E H 0.5661 0.7986 0.2964 0.024 Uiso 1 calc . .
N4 N 0.4347(6) 0.8859(6) 0.0852(5) 0.0184(15) Uani 1 d . .
H4C H 0.4431 0.9524 0.1029 0.028 Uiso 1 calc . .
H4D H 0.3592 0.913 0.0636 0.028 Uiso 1 calc . .
H4E H 0.5075 0.8501 0.0347 0.028 Uiso 1 calc . .
C15 C 0.5619(8) 0.7098(7) 0.1928(6) 0.0142(16) Uani 1 d . .
H15A H 0.554 0.6365 0.2416 0.017 Uiso 1 calc . .
H15B H 0.6253 0.6776 0.1286 0.017 Uiso 1 calc . .
C16 C 0.4254(8) 0.7908(8) 0.1747(6) 0.0193(18) Uani 1 d . .
H16A H 0.3838 0.7359 0.164 0.023 Uiso 1 calc . .
H16B H 0.3666 0.8349 0.2354 0.023 Uiso 1 calc . .
H9A H -0.179(9) 0.141(5) -0.060(6) 0.03 Uiso 1 d . .
H14C H -0.106(9) -0.207(5) 0.120(6) 0.03 Uiso 1 d . .
H20A H 0.293(7) 0.449(6) 0.654(3) 0.03 Uiso 1 d . .
H20B H 0.356(8) 0.496(5) 0.541(4) 0.03 Uiso 1 d . .
H21A H 0.362(7) 0.591(8) 0.386(4) 0.03 Uiso 1 d . .
H21B H 0.453(4) 0.627(8) 0.432(5) 0.03 Uiso 1 d . .
H22A H 0.620(8) 0.080(6) 0.535(3) 0.03 Uiso 1 d . .
H22B H 0.633(8) 0.036(5) 0.648(4) 0.03 Uiso 1 d . .
H23A H 0.275(7) 0.330(6) 0.543(7) 0.03 Uiso 1 d . .
H23B H 0.248(7) 0.213(2) 0.526(7) 0.03 Uiso 1 d . .
H24A H 0.112(7) 0.424(5) 0.432(5) 0.03 Uiso 1 d . .
H24B H 0.169(5) 0.523(7) 0.355(6) 0.03 Uiso 1 d . .
H25A H 0.275(4) 0.632(3) 0.136(5) 0.03 Uiso 1 d . .
H25B H 0.190(7) 0.668(7) 0.055(4) 0.03 Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O3 1.787(5) . ?
U1 O1 1.794(5) . ?
U1 O12 2.341(5) . ?
U1 O2 2.343(5) . ?
U1 O5 2.354(5) . ?
U1 O17 2.362(5) . ?
U1 O16 2.395(5) . ?
U1 Fe2 3.3904(10) . ?
U1 Fe3 3.4222(10) . ?
Fe2 O12 1.885(5) . ?
Fe2 O2 1.994(5) . ?
Fe2 O9 2.009(5) 2 ?
Fe2 O14 2.014(5) 2 ?
Fe2 O4 2.058(5) . ?
Fe2 O8 2.102(5) . ?
Fe3 O12 1.883(5) . ?
Fe3 O14 1.977(5) . ?
Fe3 O5 1.998(5) . ?
Fe3 O9 2.028(5) . ?
Fe3 O7 2.099(5) . ?
Fe3 O6 2.119(5) . ?
O2 C2 1.411(8) . ?
O4 C12 1.279(8) . ?
O5 C1 1.403(9) . ?
O6 C5 1.275(8) . ?
O7 C11 1.284(9) . ?
O8 C8 1.281(9) . ?
O9 Fe2 2.009(5) 2 ?
O10 C5 1.257(9) . ?
O11 C12 1.249(8) . ?
O13 C8 1.248(8) . ?
O14 Fe2 2.014(5) 2 ?
O15 C11 1.259(9) . ?
O16 C7 1.272(8) . ?
O17 C9 1.269(9) . ?
O18 C7 1.254(8) . ?
O19 C9 1.251(9) . ?
O26A O26B 0.89(2) . ?
C1 C4 1.527(9) . ?
C1 C5 1.541(10) . ?
C1 C10 1.546(10) . ?
C2 C3 1.542(9) . ?
C2 C6 1.550(9) . ?
C2 C8 1.551(10) . ?
C3 C7 1.502(10) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C9 1.516(10) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C6 C12 1.523(9) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C10 C11 1.507(10) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
N1 C14 1.493(9) . ?
N1 H1A 0.91 . ?
N1 H1B 0.91 . ?
N1 H1C 0.91 . ?
N2 C13 1.498(9) . ?
N2 H2A 0.91 . ?
N2 H2B 0.91 . ?
N2 H2C 0.91 . ?
C13 C14 1.505(10) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
N3 C15 1.482(9) . ?
N3 H3C 0.91 . ?
N3 H3D 0.91 . ?
N3 H3E 0.91 . ?
N4 C16 1.494(9) . ?
N4 H4C 0.91 . ?
N4 H4D 0.91 . ?
N4 H4E 0.91 . ?
C15 C16 1.520(10) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?

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
O3 U1 O1 175.9(2) . . ?
O3 U1 O12 94.7(2) . . ?
O1 U1 O12 89.4(2) . . ?
O3 U1 O2 85.35(19) . . ?
O1 U1 O2 96.03(19) . . ?
O12 U1 O2 67.08(16) . . ?
O3 U1 O5 86.9(2) . . ?
O1 U1 O5 95.1(2) . . ?
O12 U1 O5 66.08(16) . . ?
O2 U1 O5 131.58(16) . . ?
O3 U1 O17 89.6(2) . . ?
O1 U1 O17 87.5(2) . . ?
O12 U1 O17 136.51(17) . . ?
O2 U1 O17 156.31(17) . . ?
O5 U1 O17 71.01(17) . . ?
O3 U1 O16 89.6(2) . . ?
O1 U1 O16 87.2(2) . . ?
O12 U1 O16 137.37(16) . . ?
O2 U1 O16 71.07(16) . . ?
O5 U1 O16 156.53(16) . . ?
O17 U1 O16 85.78(16) . . ?
O3 U1 Fe2 93.02(16) . . ?
O1 U1 Fe2 90.32(16) . . ?
O12 U1 Fe2 32.26(12) . . ?
O2 U1 Fe2 35.02(12) . . ?
O5 U1 Fe2 98.11(12) . . ?
O17 U1 Fe2 168.66(12) . . ?
O16 U1 Fe2 105.24(12) . . ?
O3 U1 Fe3 93.26(17) . . ?
O1 U1 Fe3 90.39(16) . . ?
O12 U1 Fe3 31.61(12) . . ?
O2 U1 Fe3 98.38(12) . . ?
O5 U1 Fe3 34.60(12) . . ?
O17 U1 Fe3 105.02(12) . . ?
O16 U1 Fe3 168.83(12) . . ?
Fe2 U1 Fe3 63.84(2) . . ?
O12 Fe2 O2 83.7(2) . . ?
O12 Fe2 O9 106.3(2) . 2 ?
O2 Fe2 O9 168.92(19) . 2 ?
O12 Fe2 O14 96.1(2) . 2 ?
O2 Fe2 O14 104.19(19) . 2 ?
O9 Fe2 O14 79.83(19) 2 2 ?
O12 Fe2 O4 96.4(2) . . ?
O2 Fe2 O4 86.86(19) . . ?
O9 Fe2 O4 87.32(19) 2 . ?
O14 Fe2 O4 164.2(2) 2 . ?
O12 Fe2 O8 161.3(2) . . ?
O2 Fe2 O8 77.69(19) . . ?
O9 Fe2 O8 92.34(19) 2 . ?
O14 Fe2 O8 87.3(2) 2 . ?
O4 Fe2 O8 84.07(19) . . ?
O12 Fe2 U1 41.54(14) . . ?
O2 Fe2 U1 42.42(13) . . ?
O9 Fe2 U1 146.75(14) 2 . ?
O14 Fe2 U1 107.32(14) 2 . ?
O4 Fe2 U1 88.48(14) . . ?
O8 Fe2 U1 119.99(14) . . ?
O12 Fe3 O14 105.4(2) . . ?
O12 Fe3 O5 82.5(2) . . ?
O14 Fe3 O5 170.5(2) . . ?
O12 Fe3 O9 97.2(2) . . ?
O14 Fe3 O9 80.24(19) . . ?
O5 Fe3 O9 104.28(19) . . ?
O12 Fe3 O7 100.1(2) . . ?
O14 Fe3 O7 87.61(19) . . ?
O5 Fe3 O7 85.8(2) . . ?
O9 Fe3 O7 160.95(19) . . ?
O12 Fe3 O6 158.5(2) . . ?
O14 Fe3 O6 95.85(19) . . ?
O5 Fe3 O6 76.64(19) . . ?
O9 Fe3 O6 83.15(19) . . ?
O7 Fe3 O6 83.57(19) . . ?
O12 Fe3 U1 40.67(15) . . ?
O14 Fe3 U1 145.14(14) . . ?
O5 Fe3 U1 42.01(13) . . ?
O9 Fe3 U1 107.14(13) . . ?
O7 Fe3 U1 91.21(14) . . ?
O6 Fe3 U1 118.64(13) . . ?
C2 O2 Fe2 112.3(4) . . ?
C2 O2 U1 129.6(4) . . ?
Fe2 O2 U1 102.56(19) . . ?
C12 O4 Fe2 128.6(4) . . ?
C1 O5 Fe3 113.5(4) . . ?
C1 O5 U1 130.5(4) . . ?
Fe3 O5 U1 103.4(2) . . ?
C5 O6 Fe3 112.1(4) . . ?
C11 O7 Fe3 129.6(4) . . ?
C8 O8 Fe2 113.9(4) . . ?
Fe2 O9 Fe3 99.2(2) 2 . ?
Fe2 O9 H9A 124(6) 2 . ?
Fe3 O9 H9A 112(5) . . ?
Fe3 O12 Fe2 145.9(3) . . ?
Fe3 O12 U1 107.7(2) . . ?
Fe2 O12 U1 106.2(2) . . ?
Fe3 O14 Fe2 100.7(2) . 2 ?
Fe3 O14 H14C 123(6) . . ?
Fe2 O14 H14C 121(5) 2 . ?
C7 O16 U1 137.3(4) . . ?
C9 O17 U1 138.0(5) . . ?
H20A O20 H20B 114(3) . . ?
H22A O22 H22B 113(3) . . ?
H25A O25 H25B 115(3) . . ?
O5 C1 C4 110.6(6) . . ?
O5 C1 C5 106.1(6) . . ?
C4 C1 C5 111.0(6) . . ?
O5 C1 C10 110.3(5) . . ?
C4 C1 C10 110.5(6) . . ?
C5 C1 C10 108.2(6) . . ?
O2 C2 C3 109.8(5) . . ?
O2 C2 C6 109.9(5) . . ?
C3 C2 C6 110.0(6) . . ?
O2 C2 C8 107.1(6) . . ?
C3 C2 C8 111.2(6) . . ?
C6 C2 C8 108.7(5) . . ?
C7 C3 C2 116.9(6) . . ?
C7 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C7 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C9 C4 C1 116.2(6) . . ?
C9 C4 H4A 108.2 . . ?
C1 C4 H4A 108.2 . . ?
C9 C4 H4B 108.2 . . ?
C1 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
O10 C5 O6 122.2(6) . . ?
O10 C5 C1 120.2(6) . . ?
O6 C5 C1 117.5(6) . . ?
C12 C6 C2 116.9(6) . . ?
C12 C6 H6A 108.1 . . ?
C2 C6 H6A 108.1 . . ?
C12 C6 H6B 108.1 . . ?
C2 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
O18 C7 O16 121.5(7) . . ?
O18 C7 C3 117.3(6) . . ?
O16 C7 C3 121.2(6) . . ?
O13 C8 O8 124.2(7) . . ?
O13 C8 C2 120.4(6) . . ?
O8 C8 C2 115.4(6) . . ?
O19 C9 O17 121.2(7) . . ?
O19 C9 C4 117.0(6) . . ?
O17 C9 C4 121.7(6) . . ?
C11 C10 C1 116.7(6) . . ?
C11 C10 H10A 108.1 . . ?
C1 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
O15 C11 O7 121.9(7) . . ?
O15 C11 C10 116.7(7) . . ?
O7 C11 C10 121.5(6) . . ?
O11 C12 O4 122.7(6) . . ?
O11 C12 C6 116.1(6) . . ?
O4 C12 C6 121.2(6) . . ?
C14 N1 H1A 109.5 . . ?
C14 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C14 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C13 N2 H2A 109.5 . . ?
C13 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C13 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N2 C13 C14 108.4(6) . . ?
N2 C13 H13A 110 . . ?
C14 C13 H13A 110 . . ?
N2 C13 H13B 110 . . ?
C14 C13 H13B 110 . . ?
H13A C13 H13B 108.4 . . ?
N1 C14 C13 110.3(6) . . ?
N1 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 N3 H3C 109.5 . . ?
C15 N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
C15 N3 H3E 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C16 N4 H4C 109.5 . . ?
C16 N4 H4D 109.5 . . ?
H4C N4 H4D 109.5 . . ?
C16 N4 H4E 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
N3 C15 C16 111.9(6) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N4 C16 C15 112.2(6) . . ?
N4 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?



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# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1018648'
