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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_sa1204
_database_code_depnum_ccdc_archive 'CCDC 1560453'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H25 Cl4 N5 U, 2(C4 H8 O)'
_chemical_formula_sum            'C27 H41 Cl4 N5 O2 U'
_chemical_formula_weight         847.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   21.9855(16)
_cell_length_b                   9.6676(7)
_cell_length_c                   30.261(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6431.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7433
_exptl_absorpt_correction_T_min  0.5425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.7299.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6634
_reflns_number_total             8293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_refine_diff_density_max         3.022
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+7.3880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O200 \\sim C201 \\sim C202 \\sim C203 \\sim C204: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C201(H20A,
 H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C5(H5A), C6(H6), C7(H7), C10(H10)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.42718(2) 0.21577(2) 0.09801(2) 0.01590(4) Uani 1 1 d . . . . .
Cl1 Cl 0.52833(4) 0.33619(10) 0.12428(3) 0.02488(17) Uani 1 1 d . . . . .
Cl2 Cl 0.50053(3) 0.06667(10) 0.04965(3) 0.02378(17) Uani 1 1 d . . . . .
Cl3 Cl 0.42073(4) 0.03054(9) 0.15936(3) 0.02464(17) Uani 1 1 d . . . . .
Cl4 Cl 0.39529(3) 0.38943(9) 0.03717(2) 0.02163(16) Uani 1 1 d . . . . .
N1 N 0.35731(12) 0.0622(3) 0.05300(8) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.36730(13) -0.0199(3) 0.01782(8) 0.0186(6) Uani 1 1 d . . . . .
H2 H 0.4019(18) -0.030(4) 0.0085(12) 0.023(10) Uiso 1 1 d . . . . .
N3 N 0.31167(12) 0.2211(3) 0.11726(8) 0.0173(5) Uani 1 1 d . . . . .
N4 N 0.39308(12) 0.3933(3) 0.15285(8) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.42673(14) 0.4758(3) 0.17956(9) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.461(2) 0.510(5) 0.1730(15) 0.047(14) Uiso 1 1 d . . . . .
C1 C 0.31559(14) -0.0776(3) 0.00205(9) 0.0174(6) Uani 1 1 d . . . . .
C2 C 0.26935(14) -0.0309(3) 0.02921(10) 0.0176(6) Uani 1 1 d . . . . .
H2A H 0.227404 -0.053829 0.027414 0.021 Uiso 1 1 calc R . . . .
C3 C 0.29706(14) 0.0570(3) 0.05982(10) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.27150(14) 0.1430(4) 0.09504(9) 0.0174(6) Uani 1 1 d . . . . .
C5 C 0.20958(15) 0.1458(4) 0.10456(10) 0.0206(7) Uani 1 1 d . . . . .
H5A H 0.181941 0.089924 0.088332 0.025 Uiso 1 1 calc R . . . .
C6 C 0.18882(15) 0.2316(4) 0.13813(11) 0.0232(7) Uani 1 1 d . . . . .
H6 H 0.146662 0.236476 0.144840 0.028 Uiso 1 1 calc R . . . .
C7 C 0.23043(15) 0.3100(4) 0.16171(11) 0.0223(7) Uani 1 1 d . . . . .
H7 H 0.217268 0.367865 0.185212 0.027 Uiso 1 1 calc R . . . .
C8 C 0.29135(15) 0.3029(4) 0.15058(10) 0.0188(7) Uani 1 1 d . . . . .
C9 C 0.33853(14) 0.3847(4) 0.17273(10) 0.0202(7) Uani 1 1 d . . . . .
C10 C 0.33781(15) 0.4603(4) 0.21192(10) 0.0238(7) Uani 1 1 d . . . . .
H10 H 0.304921 0.470174 0.232032 0.029 Uiso 1 1 calc R . . . .
C11 C 0.39564(16) 0.5184(4) 0.21532(10) 0.0222(7) Uani 1 1 d . . . . .
C12 C 0.31399(14) -0.1708(4) -0.03805(10) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.33623(16) -0.0902(4) -0.07879(10) 0.0238(7) Uani 1 1 d . . . . .
H13A H 0.310188 -0.009168 -0.083400 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.334392 -0.150058 -0.104884 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.378264 -0.059918 -0.074037 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.35498(17) -0.2973(4) -0.02995(12) 0.0265(8) Uani 1 1 d . . . . .
H14A H 0.397183 -0.266743 -0.026256 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.352285 -0.360206 -0.055259 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.341587 -0.345428 -0.003162 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.24845(16) -0.2173(4) -0.04574(11) 0.0256(8) Uani 1 1 d . . . . .
H15A H 0.233884 -0.267965 -0.019752 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.246771 -0.277770 -0.071707 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.222649 -0.136136 -0.050678 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.42267(16) 0.6091(4) 0.25090(10) 0.0240(7) Uani 1 1 d . . . . .
C17 C 0.41457(19) 0.5366(5) 0.29559(11) 0.0344(9) Uani 1 1 d . . . . .
H17A H 0.371108 0.526533 0.302012 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.433859 0.591836 0.318836 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.433582 0.444933 0.294461 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.3896(2) 0.7474(5) 0.25160(15) 0.0442(11) Uani 1 1 d . . . . .
H18A H 0.396002 0.795158 0.223407 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.405577 0.804401 0.275748 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.346021 0.731789 0.256091 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.49057(18) 0.6334(5) 0.24278(12) 0.0380(10) Uani 1 1 d . . . . .
H19A H 0.512132 0.544702 0.243662 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.506778 0.694621 0.265746 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.496262 0.676342 0.213743 0.057 Uiso 1 1 calc GR . . . .
O100 O 0.48951(13) 0.6941(3) 0.13022(8) 0.0318(6) Uani 1 1 d . . . . .
C101 C 0.54521(19) 0.7631(5) 0.12174(13) 0.0373(10) Uani 1 1 d . . . . .
H10A H 0.575615 0.740248 0.144744 0.045 Uiso 1 1 calc R . . . .
H10B H 0.539110 0.864559 0.121368 0.045 Uiso 1 1 calc R . . . .
C102 C 0.56648(17) 0.7121(5) 0.07652(14) 0.0345(9) Uani 1 1 d . . . . .
H10C H 0.588518 0.785598 0.060316 0.041 Uiso 1 1 calc R . . . .
H10D H 0.593184 0.630118 0.079375 0.041 Uiso 1 1 calc R . . . .
C103 C 0.50717(17) 0.6754(4) 0.05360(11) 0.0282(8) Uani 1 1 d . . . . .
H10E H 0.507683 0.578194 0.043271 0.034 Uiso 1 1 calc R . . . .
H10F H 0.499889 0.736820 0.027970 0.034 Uiso 1 1 calc R . . . .
C104 C 0.45878(18) 0.6964(4) 0.08886(11) 0.0275(8) Uani 1 1 d . . . . .
H10G H 0.437902 0.786112 0.084553 0.033 Uiso 1 1 calc R . . . .
H10H H 0.428117 0.621501 0.087481 0.033 Uiso 1 1 calc R . . . .
O200 O 0.22157(15) 0.4672(4) 0.27465(10) 0.0483(8) Uani 1 1 d . U . . .
C201 C 0.1926(3) 0.5888(6) 0.25914(15) 0.0607(14) Uani 1 1 d . U . . .
H20A H 0.223083 0.651565 0.245782 0.073 Uiso 1 1 calc R . . . .
H20B H 0.162304 0.564727 0.236197 0.073 Uiso 1 1 calc R . . . .
C202 C 0.1636(4) 0.6555(8) 0.29474(19) 0.094(2) Uani 1 1 d . U . . .
H20C H 0.118852 0.645789 0.292351 0.113 Uiso 1 1 calc R . . . .
H20D H 0.173889 0.755138 0.295164 0.113 Uiso 1 1 calc R . . . .
C203 C 0.1862(4) 0.5865(8) 0.33518(19) 0.098(2) Uani 1 1 d . U . . .
H20E H 0.215114 0.647406 0.350948 0.117 Uiso 1 1 calc R . . . .
H20F H 0.151873 0.565131 0.355270 0.117 Uiso 1 1 calc R . . . .
C204 C 0.2160(3) 0.4608(7) 0.32161(15) 0.0639(14) Uani 1 1 d . U . . .
H20G H 0.256657 0.453693 0.335508 0.077 Uiso 1 1 calc R . . . .
H20H H 0.191637 0.379204 0.330405 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.6331(8) . ?
U1 Cl2 2.6117(8) . ?
U1 Cl3 2.5834(8) . ?
U1 Cl4 2.5884(8) . ?
U1 N1 2.534(3) . ?
U1 N3 2.606(3) . ?
U1 N4 2.502(3) . ?
N1 N2 1.346(4) . ?
N1 C3 1.342(4) . ?
N2 H2 0.82(4) . ?
N2 C1 1.353(4) . ?
N3 C4 1.342(4) . ?
N3 C8 1.357(4) . ?
N4 N5 1.355(4) . ?
N4 C9 1.344(4) . ?
N5 H5 0.84(5) . ?
N5 C11 1.344(4) . ?
C1 C2 1.383(4) . ?
C1 C12 1.512(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.397(4) . ?
C3 C4 1.464(4) . ?
C4 C5 1.392(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.389(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(4) . ?
C8 C9 1.467(5) . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(5) . ?
C11 C16 1.511(5) . ?
C12 C13 1.538(5) . ?
C12 C14 1.539(5) . ?
C12 C15 1.527(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(5) . ?
C16 C18 1.522(6) . ?
C16 C19 1.531(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O100 C101 1.418(5) . ?
O100 C104 1.423(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.528(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.519(5) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.521(5) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O200 C201 1.417(6) . ?
O200 C204 1.428(5) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.408(7) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.480(9) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.441(8) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 U1 Cl1 83.78(3) . . ?
Cl3 U1 Cl1 97.81(3) . . ?
Cl3 U1 Cl2 93.09(3) . . ?
Cl3 U1 Cl4 161.07(3) . . ?
Cl3 U1 N3 78.44(6) . . ?
Cl4 U1 Cl1 99.02(3) . . ?
Cl4 U1 Cl2 97.27(3) . . ?
Cl4 U1 N3 83.24(6) . . ?
N1 U1 Cl1 158.98(6) . . ?
N1 U1 Cl2 75.51(6) . . ?
N1 U1 Cl3 86.95(6) . . ?
N1 U1 Cl4 80.41(6) . . ?
N1 U1 N3 62.67(8) . . ?
N3 U1 Cl1 138.32(6) . . ?
N3 U1 Cl2 137.56(6) . . ?
N4 U1 Cl1 75.50(6) . . ?
N4 U1 Cl2 159.26(6) . . ?
N4 U1 Cl3 88.99(7) . . ?
N4 U1 Cl4 86.89(7) . . ?
N4 U1 N1 125.23(8) . . ?
N4 U1 N3 63.02(9) . . ?
N2 N1 U1 132.21(19) . . ?
C3 N1 U1 122.6(2) . . ?
C3 N1 N2 105.1(2) . . ?
N1 N2 H2 119(3) . . ?
N1 N2 C1 112.6(3) . . ?
C1 N2 H2 128(3) . . ?
C4 N3 U1 121.2(2) . . ?
C4 N3 C8 118.9(3) . . ?
C8 N3 U1 119.9(2) . . ?
N5 N4 U1 129.5(2) . . ?
C9 N4 U1 121.4(2) . . ?
C9 N4 N5 104.9(3) . . ?
N4 N5 H5 125(3) . . ?
C11 N5 N4 112.5(3) . . ?
C11 N5 H5 122(3) . . ?
N2 C1 C2 105.9(3) . . ?
N2 C1 C12 123.2(3) . . ?
C2 C1 C12 130.9(3) . . ?
C1 C2 H2A 127.1 . . ?
C1 C2 C3 105.8(3) . . ?
C3 C2 H2A 127.1 . . ?
N1 C3 C2 110.6(3) . . ?
N1 C3 C4 118.0(3) . . ?
C2 C3 C4 131.4(3) . . ?
N3 C4 C3 115.6(3) . . ?
N3 C4 C5 121.9(3) . . ?
C5 C4 C3 122.5(3) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5A 120.5 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C7 121.9(3) . . ?
N3 C8 C9 114.9(3) . . ?
C7 C8 C9 123.2(3) . . ?
N4 C9 C8 117.4(3) . . ?
N4 C9 C10 111.0(3) . . ?
C10 C9 C8 131.6(3) . . ?
C9 C10 H10 127.3 . . ?
C9 C10 C11 105.3(3) . . ?
C11 C10 H10 127.3 . . ?
N5 C11 C10 106.3(3) . . ?
N5 C11 C16 123.5(3) . . ?
C10 C11 C16 130.2(3) . . ?
C1 C12 C13 109.5(3) . . ?
C1 C12 C14 109.4(3) . . ?
C1 C12 C15 108.7(3) . . ?
C13 C12 C14 110.1(3) . . ?
C15 C12 C13 109.1(3) . . ?
C15 C12 C14 110.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C17 108.5(3) . . ?
C11 C16 C18 109.4(3) . . ?
C11 C16 C19 111.0(3) . . ?
C18 C16 C17 109.5(3) . . ?
C18 C16 C19 109.5(4) . . ?
C19 C16 C17 108.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C101 O100 C104 104.1(3) . . ?
O100 C101 H10A 110.5 . . ?
O100 C101 H10B 110.5 . . ?
O100 C101 C102 105.9(3) . . ?
H10A C101 H10B 108.7 . . ?
C102 C101 H10A 110.5 . . ?
C102 C101 H10B 110.5 . . ?
C101 C102 H10C 111.2 . . ?
C101 C102 H10D 111.2 . . ?
H10C C102 H10D 109.1 . . ?
C103 C102 C101 102.8(3) . . ?
C103 C102 H10C 111.2 . . ?
C103 C102 H10D 111.2 . . ?
C102 C103 H10E 110.9 . . ?
C102 C103 H10F 110.9 . . ?
C102 C103 C104 104.4(3) . . ?
H10E C103 H10F 108.9 . . ?
C104 C103 H10E 110.9 . . ?
C104 C103 H10F 110.9 . . ?
O100 C104 C103 106.4(3) . . ?
O100 C104 H10G 110.4 . . ?
O100 C104 H10H 110.4 . . ?
C103 C104 H10G 110.4 . . ?
C103 C104 H10H 110.4 . . ?
H10G C104 H10H 108.6 . . ?
C201 O200 C204 109.1(4) . . ?
O200 C201 H20A 109.8 . . ?
O200 C201 H20B 109.8 . . ?
H20A C201 H20B 108.3 . . ?
C202 C201 O200 109.3(4) . . ?
C202 C201 H20A 109.8 . . ?
C202 C201 H20B 109.8 . . ?
C201 C202 H20C 110.6 . . ?
C201 C202 H20D 110.6 . . ?
C201 C202 C203 105.9(5) . . ?
H20C C202 H20D 108.7 . . ?
C203 C202 H20C 110.6 . . ?
C203 C202 H20D 110.6 . . ?
C202 C203 H20E 110.3 . . ?
C202 C203 H20F 110.3 . . ?
H20E C203 H20F 108.5 . . ?
C204 C203 C202 107.3(5) . . ?
C204 C203 H20E 110.3 . . ?
C204 C203 H20F 110.3 . . ?
O200 C204 C203 106.6(5) . . ?
O200 C204 H20G 110.4 . . ?
O200 C204 H20H 110.4 . . ?
C203 C204 H20G 110.4 . . ?
C203 C204 H20H 110.4 . . ?
H20G C204 H20H 108.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl2 0.82(4) 2.67(4) 3.195(3) 124(3) .
N2 H2 Cl2 0.82(4) 2.80(4) 3.580(3) 161(3) 5_655
N5 H5 Cl1 0.84(5) 2.68(5) 3.100(3) 112(4) .
N5 H5 O100 0.84(5) 2.29(5) 2.931(4) 133(4) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 N2 C1 -175.9(2) . . . . ?
U1 N1 C3 C2 177.3(2) . . . . ?
U1 N1 C3 C4 -0.6(4) . . . . ?
U1 N3 C4 C3 -0.3(4) . . . . ?
U1 N3 C4 C5 -179.2(2) . . . . ?
U1 N3 C8 C7 179.4(2) . . . . ?
U1 N3 C8 C9 0.9(4) . . . . ?
U1 N4 N5 C11 -156.2(2) . . . . ?
U1 N4 C9 C8 -22.3(4) . . . . ?
U1 N4 C9 C10 158.5(2) . . . . ?
N1 N2 C1 C2 -0.8(4) . . . . ?
N1 N2 C1 C12 178.2(3) . . . . ?
N1 C3 C4 N3 0.6(4) . . . . ?
N1 C3 C4 C5 179.5(3) . . . . ?
N2 N1 C3 C2 1.1(3) . . . . ?
N2 N1 C3 C4 -176.8(3) . . . . ?
N2 C1 C2 C3 1.4(4) . . . . ?
N2 C1 C12 C13 -61.5(4) . . . . ?
N2 C1 C12 C14 59.3(4) . . . . ?
N2 C1 C12 C15 179.4(3) . . . . ?
N3 C4 C5 C6 -0.3(5) . . . . ?
N3 C8 C9 N4 13.3(4) . . . . ?
N3 C8 C9 C10 -167.6(4) . . . . ?
N4 N5 C11 C10 -0.1(4) . . . . ?
N4 N5 C11 C16 178.9(3) . . . . ?
N4 C9 C10 C11 0.4(4) . . . . ?
N5 N4 C9 C8 178.8(3) . . . . ?
N5 N4 C9 C10 -0.5(4) . . . . ?
N5 C11 C16 C17 -125.0(4) . . . . ?
N5 C11 C16 C18 115.6(4) . . . . ?
N5 C11 C16 C19 -5.3(5) . . . . ?
C1 C2 C3 N1 -1.6(4) . . . . ?
C1 C2 C3 C4 176.0(3) . . . . ?
C2 C1 C12 C13 117.2(4) . . . . ?
C2 C1 C12 C14 -122.0(4) . . . . ?
C2 C1 C12 C15 -1.8(5) . . . . ?
C2 C3 C4 N3 -176.8(3) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 N1 N2 C1 -0.1(4) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C4 N3 C8 C7 -1.3(5) . . . . ?
C4 N3 C8 C9 -179.8(3) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 N3 -0.1(5) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
C7 C8 C9 N4 -165.1(3) . . . . ?
C7 C8 C9 C10 13.9(6) . . . . ?
C8 N3 C4 C3 -179.6(3) . . . . ?
C8 N3 C4 C5 1.5(5) . . . . ?
C8 C9 C10 C11 -178.7(4) . . . . ?
C9 N4 N5 C11 0.3(4) . . . . ?
C9 C10 C11 N5 -0.2(4) . . . . ?
C9 C10 C11 C16 -179.0(3) . . . . ?
C10 C11 C16 C17 53.6(5) . . . . ?
C10 C11 C16 C18 -65.8(5) . . . . ?
C10 C11 C16 C19 173.3(4) . . . . ?
C12 C1 C2 C3 -177.5(3) . . . . ?
O100 C101 C102 C103 27.8(4) . . . . ?
C101 O100 C104 C103 37.5(4) . . . . ?
C101 C102 C103 C104 -4.8(4) . . . . ?
C102 C103 C104 O100 -19.4(4) . . . . ?
C104 O100 C101 C102 -40.9(4) . . . . ?
O200 C201 C202 C203 11.6(9) . . . . ?
C201 O200 C204 C203 -3.6(7) . . . . ?
C201 C202 C203 C204 -13.7(10) . . . . ?
C202 C203 C204 O200 10.6(9) . . . . ?
C204 O200 C201 C202 -5.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_sa1204              
;
PROBLEM: Check Calcd Residual Density  0.85A From      U1       2.95 eA-3  
RESPONSE: This high residual electron desnity maximum is very close to the
central uranium atom and can be attributed to truncation effects. It has no
chemical meaning.
;
# end Validation Reply Form

#===END OF ALL DATA

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethylether, tetrahydrofuran, n-hexane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sa1210
_database_code_depnum_ccdc_archive 'CCDC 1560456'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H33 Cl4 N5 U, 0.8(C4 H8 O), 0.2(C4 H10 O)'
_chemical_formula_sum            'C31 H41.40 Cl4 N5 O U'
_chemical_formula_weight         879.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8297(2)
_cell_length_b                   19.9918(3)
_cell_length_c                   17.9909(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.9240(10)
_cell_angle_gamma                90
_cell_volume                     3445.89(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.353
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    5.052
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1376 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.6958.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52273
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker Smart APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                12666
_reflns_number_total             13913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 5520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         13913
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C211-C212 = C214-C215
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
O100 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma of 0.003
and sigma for terminal atoms of 0.006
O200 \\sim C201 \\sim C202 \\sim C203 \\sim C204: within 2A with sigma of 0.003
and sigma for terminal atoms of 0.006
C211 \\sim C212 \\sim O213 \\sim C214 \\sim C215: within 2A with sigma of 0.003
and sigma for terminal atoms of 0.006
Uanis(C19) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(O100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(O213) \\sim Ueq,
Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
4. Same fragment restrains
{O100, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
{O200, C204, C203, C202, C201} sigma for 1-2: 0.02, 1-3: 0.04
as
{O200, C201, C202, C203, C204}
5. Others
 Fixed Sof: O200(0.6) C201(0.6) H20A(0.6) H20B(0.6) C202(0.6) H20C(0.6)
 H20D(0.6) C203(0.6) H20E(0.6) H20F(0.6) C204(0.6) H20G(0.6) H20H(0.6)
 C211(0.4) H21C(0.4) H21D(0.4) H21E(0.4) C212(0.4) H21F(0.4) H21G(0.4)
 O213(0.4) C214(0.4) H21H(0.4) H21I(0.4) C215(0.4) H21J(0.4) H21K(0.4) H21L(0.4)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C23(H23), C39(H39), C50(H50)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C40(H40A,
 H40B), C41(H41A,H41B), C48(H48A,H48B), C49(H49A,H49B), C101(H10A,H10B),
 C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C201(H20A,H20B), C202(H20C,
 H20D), C203(H20E,H20F), C204(H20G,H20H), C212(H21F,H21G), C214(H21H,H21I)
6.c Me refined with riding coordinates:
 C211(H21C,H21D,H21E), C215(H21J,H21K,H21L)
6.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C5(H5A), C6(H6), C7(H7), N7(H7A), N10(H10), C32(H32),
 C33(H33), C34(H34)
6.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.10120(2) 0.62458(2) 0.13664(2) 0.01581(7) Uani 1 1 d . . . . .
Cl1 Cl 1.28989(18) 0.71911(10) 0.13885(11) 0.0230(4) Uani 1 1 d . . . . .
Cl2 Cl 1.31319(17) 0.54231(10) 0.15918(10) 0.0213(4) Uani 1 1 d . . . . .
Cl3 Cl 1.11953(15) 0.63046(12) 0.28179(8) 0.0221(4) Uani 1 1 d . . . . .
Cl4 Cl 1.05932(17) 0.61665(13) -0.01063(9) 0.0290(4) Uani 1 1 d . . . . .
N1 N 0.9666(6) 0.7334(3) 0.1312(4) 0.0229(15) Uani 1 1 d . . . . .
N2 N 1.0110(7) 0.7967(4) 0.1463(4) 0.0351(19) Uani 1 1 d . . . . .
H2 H 1.099115 0.808614 0.161329 0.042 Uiso 1 1 calc R . . . .
N3 N 0.8277(4) 0.6178(3) 0.1073(3) 0.0167(12) Uani 1 1 d . . . . .
N4 N 0.9940(6) 0.5114(3) 0.1331(3) 0.0192(14) Uani 1 1 d . . . . .
N5 N 1.0523(7) 0.4480(3) 0.1380(3) 0.0216(15) Uani 1 1 d . . . . .
H5 H 1.142698 0.440180 0.148307 0.026 Uiso 1 1 calc R . . . .
C1 C 0.9034(8) 0.8389(4) 0.1355(4) 0.0252(18) Uani 1 1 d . . . . .
C2 C 0.7820(7) 0.8024(4) 0.1132(4) 0.0236(17) Uani 1 1 d . . . . .
C3 C 0.8260(7) 0.7364(4) 0.1123(4) 0.0195(16) Uani 1 1 d . . . . .
C4 C 0.7479(8) 0.6743(4) 0.0964(4) 0.0208(17) Uani 1 1 d . . . . .
C5 C 0.6065(7) 0.6711(4) 0.0753(4) 0.0250(18) Uani 1 1 d . . . . .
H5A H 0.553832 0.711293 0.066298 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5385(7) 0.6107(4) 0.0669(4) 0.0258(18) Uani 1 1 d . . . . .
H6 H 0.439533 0.608682 0.052294 0.031 Uiso 1 1 calc R . . . .
C7 C 0.6176(7) 0.5525(4) 0.0801(4) 0.0240(17) Uani 1 1 d . . . . .
H7 H 0.574020 0.509820 0.075755 0.029 Uiso 1 1 calc R . . . .
C8 C 0.7629(7) 0.5583(4) 0.0999(4) 0.0203(17) Uani 1 1 d . . . . .
C9 C 0.8540(7) 0.4993(4) 0.1143(4) 0.0172(15) Uani 1 1 d . . . . .
C10 C 0.8268(7) 0.4319(4) 0.1113(4) 0.0215(17) Uani 1 1 d . . . . .
C11 C 0.9565(7) 0.4010(4) 0.1255(4) 0.0222(17) Uani 1 1 d . . . . .
C12 C 0.6646(8) 0.8517(4) 0.1102(4) 0.0385(16) Uani 1 1 d . U . . .
H12 H 0.571064 0.837698 0.079676 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6715(10) 0.8706(5) 0.1946(4) 0.0594(19) Uani 1 1 d . U . . .
H13A H 0.591102 0.898911 0.199080 0.071 Uiso 1 1 calc R . . . .
H13B H 0.672601 0.830121 0.226368 0.071 Uiso 1 1 calc R . . . .
C14 C 0.8082(11) 0.9092(5) 0.2182(5) 0.065(2) Uani 1 1 d . U . . .
H14A H 0.791094 0.955094 0.234641 0.078 Uiso 1 1 calc R . . . .
H14B H 0.872970 0.886211 0.260491 0.078 Uiso 1 1 calc R . . . .
C15 C 0.8676(10) 0.9109(4) 0.1474(5) 0.050(2) Uani 1 1 d . U . . .
C16 C 0.7294(8) 0.9155(4) 0.0814(4) 0.0321(15) Uani 1 1 d . U . . .
C17 C 0.6467(8) 0.9793(4) 0.0860(5) 0.042(2) Uani 1 1 d . U . . .
H17A H 0.550875 0.973676 0.056216 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.690782 1.016809 0.065290 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.645219 0.988454 0.139290 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.7507(7) 0.9096(4) 0.0012(4) 0.0334(17) Uani 1 1 d . U . . .
H18A H 0.661462 0.916487 -0.035209 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.786776 0.865005 -0.006238 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.817738 0.943558 -0.007069 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.9764(12) 0.9622(6) 0.1475(7) 0.076(3) Uani 1 1 d . U . . .
H19A H 1.058710 0.951917 0.187830 0.114 Uiso 1 1 calc GR . . . .
H19B H 0.940098 1.006289 0.156836 0.114 Uiso 1 1 calc GR . . . .
H19C H 1.002260 0.962180 0.097994 0.114 Uiso 1 1 calc GR . . . .
C20 C 0.9379(6) 0.3278(3) 0.1094(4) 0.0211(14) Uani 1 1 d . . . . .
C21 C 0.8870(6) 0.3267(3) 0.0201(4) 0.0270(15) Uani 1 1 d . . . . .
H21A H 0.949059 0.354028 -0.004247 0.032 Uiso 1 1 calc R . . . .
H21B H 0.884223 0.280473 0.000197 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7364(7) 0.3577(4) 0.0053(4) 0.0292(16) Uani 1 1 d . . . . .
H22A H 0.728670 0.397719 -0.027876 0.035 Uiso 1 1 calc R . . . .
H22B H 0.664715 0.324685 -0.018413 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7221(6) 0.3766(4) 0.0869(4) 0.0248(14) Uani 1 1 d . . . . .
H23 H 0.625112 0.386121 0.092596 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7978(7) 0.3175(3) 0.1355(4) 0.0261(16) Uani 1 1 d . . . . .
C25 C 0.7289(8) 0.2496(4) 0.1124(5) 0.037(2) Uani 1 1 d . . . . .
H25A H 0.630835 0.251309 0.115856 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.777520 0.214857 0.146819 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.734236 0.239122 0.059956 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.8110(8) 0.3256(4) 0.2205(4) 0.0401(19) Uani 1 1 d . . . . .
H26A H 0.718399 0.322578 0.231998 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.852362 0.369245 0.236793 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.870939 0.290069 0.247657 0.060 Uiso 1 1 calc GR . . . .
C27 C 1.0584(8) 0.2811(4) 0.1393(5) 0.0298(19) Uani 1 1 d . . . . .
H27A H 1.082328 0.282776 0.195123 0.045 Uiso 1 1 calc GR . . . .
H27B H 1.139270 0.294889 0.119548 0.045 Uiso 1 1 calc GR . . . .
H27C H 1.031753 0.235368 0.122520 0.045 Uiso 1 1 calc GR . . . .
U2 U 0.59622(2) 0.87350(2) 0.64275(2) 0.01720(7) Uani 1 1 d . . . . .
Cl5 Cl 0.80574(18) 0.95834(10) 0.66534(12) 0.0263(4) Uani 1 1 d . . . . .
Cl6 Cl 0.79159(19) 0.78205(10) 0.65022(11) 0.0249(4) Uani 1 1 d . . . . .
Cl7 Cl 0.59377(16) 0.86730(13) 0.78647(9) 0.0287(4) Uani 1 1 d . . . . .
Cl8 Cl 0.55996(16) 0.87754(14) 0.49520(9) 0.0308(4) Uani 1 1 d . . . . .
N6 N 0.4654(6) 0.7652(3) 0.6295(4) 0.0250(16) Uani 1 1 d . . . . .
N7 N 0.5130(8) 0.7003(4) 0.6339(4) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.601249 0.688491 0.647660 0.047 Uiso 1 1 calc R . . . .
N8 N 0.3236(5) 0.8777(4) 0.6114(3) 0.0194(12) Uani 1 1 d . . . . .
N9 N 0.4860(6) 0.9870(3) 0.6378(3) 0.0182(14) Uani 1 1 d . . . . .
N10 N 0.5437(6) 1.0482(3) 0.6497(3) 0.0169(13) Uani 1 1 d . . . . .
H10 H 0.633929 1.056405 0.661462 0.020 Uiso 1 1 calc R . . . .
C28 C 0.4056(8) 0.6577(4) 0.6142(4) 0.0295(19) Uani 1 1 d . . . . .
C29 C 0.2854(7) 0.6934(4) 0.5952(4) 0.0221(16) Uani 1 1 d . . . . .
C30 C 0.3246(7) 0.7602(4) 0.6045(4) 0.0195(16) Uani 1 1 d . . . . .
C31 C 0.2476(7) 0.8226(4) 0.5975(4) 0.0190(16) Uani 1 1 d . . . . .
C32 C 0.1013(7) 0.8232(4) 0.5775(5) 0.0260(18) Uani 1 1 d . . . . .
H32 H 0.049931 0.782835 0.565756 0.031 Uiso 1 1 calc R . . . .
C33 C 0.0348(6) 0.8834(5) 0.5752(4) 0.0304(19) Uani 1 1 d . . . . .
H33 H -0.064283 0.885279 0.563475 0.036 Uiso 1 1 calc R . . . .
C34 C 0.1121(7) 0.9414(4) 0.5899(4) 0.0255(18) Uani 1 1 d . . . . .
H34 H 0.066831 0.983594 0.587951 0.031 Uiso 1 1 calc R . . . .
C35 C 0.2559(7) 0.9376(4) 0.6075(4) 0.0190(16) Uani 1 1 d . . . . .
C36 C 0.3460(7) 0.9959(4) 0.6237(4) 0.0200(17) Uani 1 1 d . . . . .
C37 C 0.3161(7) 1.0639(4) 0.6249(4) 0.0165(15) Uani 1 1 d . . . . .
C38 C 0.4434(7) 1.0951(3) 0.6410(4) 0.0173(15) Uani 1 1 d . . . . .
C39 C 0.1716(6) 0.6426(3) 0.5647(4) 0.0286(16) Uani 1 1 d . . . . .
H39 H 0.073915 0.656914 0.564102 0.034 Uiso 1 1 calc R . . . .
C40 C 0.1990(6) 0.6195(4) 0.4887(3) 0.0290(14) Uani 1 1 d . . . . .
H40A H 0.206215 0.658113 0.455431 0.035 Uiso 1 1 calc R . . . .
H40B H 0.123676 0.589491 0.461942 0.035 Uiso 1 1 calc R . . . .
C41 C 0.3398(7) 0.5815(4) 0.5109(4) 0.0324(17) Uani 1 1 d . . . . .
H41A H 0.412333 0.603867 0.489376 0.039 Uiso 1 1 calc R . . . .
H41B H 0.329564 0.534701 0.492563 0.039 Uiso 1 1 calc R . . . .
C42 C 0.3776(8) 0.5843(4) 0.6002(5) 0.043(2) Uani 1 1 d . . . . .
C43 C 0.2272(10) 0.5824(4) 0.6165(4) 0.045(2) Uani 1 1 d . . . . .
C44 C 0.1508(11) 0.5176(5) 0.5933(5) 0.058(3) Uani 1 1 d . . . . .
H44A H 0.160978 0.504770 0.542276 0.086 Uiso 1 1 calc GR . . . .
H44B H 0.051583 0.523395 0.592864 0.086 Uiso 1 1 calc GR . . . .
H44C H 0.190068 0.482431 0.629832 0.086 Uiso 1 1 calc GR . . . .
C45 C 0.2289(12) 0.5957(5) 0.7026(5) 0.077(3) Uani 1 1 d . U . . .
H45A H 0.134404 0.590162 0.711015 0.115 Uiso 1 1 calc GR . . . .
H45B H 0.261255 0.641386 0.716065 0.115 Uiso 1 1 calc GR . . . .
H45C H 0.291934 0.563809 0.734454 0.115 Uiso 1 1 calc GR . . . .
C46 C 0.4862(12) 0.5329(6) 0.6354(7) 0.080(4) Uani 1 1 d . U . . .
H46A H 0.485481 0.527214 0.689415 0.120 Uiso 1 1 calc GR . . . .
H46B H 0.578636 0.548202 0.630744 0.120 Uiso 1 1 calc GR . . . .
H46C H 0.464633 0.490140 0.608816 0.120 Uiso 1 1 calc GR . . . .
C47 C 0.4263(6) 1.1691(3) 0.6540(4) 0.0213(14) Uani 1 1 d . . . . .
C48 C 0.3822(6) 1.1697(4) 0.7310(4) 0.0278(16) Uani 1 1 d . . . . .
H48A H 0.377045 1.216070 0.749562 0.033 Uiso 1 1 calc R . . . .
H48B H 0.449151 1.144032 0.769919 0.033 Uiso 1 1 calc R . . . .
C49 C 0.2346(6) 1.1359(4) 0.7138(4) 0.0302(16) Uani 1 1 d . . . . .
H49A H 0.234211 1.095492 0.745596 0.036 Uiso 1 1 calc R . . . .
H49B H 0.162252 1.167338 0.722938 0.036 Uiso 1 1 calc R . . . .
C50 C 0.2106(6) 1.1176(3) 0.6294(3) 0.0198(12) Uani 1 1 d . . . . .
H50 H 0.112015 1.107343 0.603171 0.024 Uiso 1 1 calc R . . . .
C51 C 0.2791(6) 1.1780(4) 0.5964(4) 0.0263(16) Uani 1 1 d . . . . .
C52 C 0.2102(7) 1.2462(4) 0.6027(6) 0.044(2) Uani 1 1 d . . . . .
H52A H 0.115888 1.246499 0.570026 0.066 Uiso 1 1 calc GR . . . .
H52B H 0.265896 1.281664 0.586313 0.066 Uiso 1 1 calc GR . . . .
H52C H 0.204788 1.254037 0.655730 0.066 Uiso 1 1 calc GR . . . .
C53 C 0.2860(7) 1.1693(4) 0.5127(4) 0.0350(18) Uani 1 1 d . . . . .
H53A H 0.191937 1.173156 0.480265 0.052 Uiso 1 1 calc GR . . . .
H53B H 0.324430 1.125117 0.505656 0.052 Uiso 1 1 calc GR . . . .
H53C H 0.346053 1.204025 0.498734 0.052 Uiso 1 1 calc GR . . . .
C54 C 0.5413(8) 1.2172(4) 0.6463(5) 0.034(2) Uani 1 1 d . . . . .
H54A H 0.624096 1.208646 0.686938 0.051 Uiso 1 1 calc GR . . . .
H54B H 0.509584 1.263285 0.650418 0.051 Uiso 1 1 calc GR . . . .
H54C H 0.564557 1.210891 0.596590 0.051 Uiso 1 1 calc GR . . . .
O100 O 0.2012(5) 0.8520(3) 0.2710(3) 0.0448(13) Uani 1 1 d D U . . .
C101 C 0.2957(9) 0.8987(5) 0.3022(5) 0.0667(18) Uani 1 1 d D U . . .
H10A H 0.300468 0.936147 0.266817 0.080 Uiso 1 1 calc R . . . .
H10B H 0.389907 0.879689 0.321653 0.080 Uiso 1 1 calc R . . . .
C102 C 0.2183(12) 0.9205(6) 0.3720(6) 0.078(2) Uani 1 1 d D U . . .
H10C H 0.288512 0.936711 0.416737 0.094 Uiso 1 1 calc R . . . .
H10D H 0.149951 0.956740 0.354651 0.094 Uiso 1 1 calc R . . . .
C103 C 0.1492(11) 0.8624(6) 0.3919(6) 0.0798(19) Uani 1 1 d D U . . .
H10E H 0.052995 0.873182 0.396249 0.096 Uiso 1 1 calc R . . . .
H10F H 0.201042 0.843169 0.440766 0.096 Uiso 1 1 calc R . . . .
C104 C 0.1481(11) 0.8165(5) 0.3291(6) 0.0675(18) Uani 1 1 d D U . . .
H10G H 0.051891 0.800614 0.307825 0.081 Uiso 1 1 calc R . . . .
H10H H 0.207623 0.777213 0.347262 0.081 Uiso 1 1 calc R . . . .
O200 O 0.7773(13) 0.5951(7) 0.7966(8) 0.091(3) Uani 0.6 1 d D U P A 1
C201 C 0.689(3) 0.6433(15) 0.7652(14) 0.085(3) Uani 0.6 1 d D U P A 1
H20A H 0.618214 0.625530 0.721813 0.102 Uiso 0.6 1 calc R . P A 1
H20B H 0.740164 0.680185 0.746648 0.102 Uiso 0.6 1 calc R . P A 1
C202 C 0.619(2) 0.6686(10) 0.8309(13) 0.090(3) Uani 0.6 1 d D U P A 1
H20C H 0.676241 0.703589 0.861872 0.108 Uiso 0.6 1 calc R . P A 1
H20D H 0.524605 0.687088 0.809342 0.108 Uiso 0.6 1 calc R . P A 1
C203 C 0.6103(19) 0.6150(11) 0.8724(11) 0.093(3) Uani 0.6 1 d D U P A 1
H20E H 0.515823 0.595168 0.858018 0.112 Uiso 0.6 1 calc R . P A 1
H20F H 0.630311 0.626662 0.927276 0.112 Uiso 0.6 1 calc R . P A 1
C204 C 0.718(2) 0.5665(10) 0.8563(11) 0.091(3) Uani 0.6 1 d D U P A 1
H20G H 0.792362 0.559363 0.902890 0.109 Uiso 0.6 1 calc R . P A 1
H20H H 0.674329 0.522886 0.839672 0.109 Uiso 0.6 1 calc R . P A 1
C211 C 0.8554(16) 0.5958(8) 0.6869(8) 0.031(3) Uani 0.4 1 d D U P B 2
H21C H 0.943021 0.571583 0.689449 0.047 Uiso 0.4 1 calc R . P B 2
H21D H 0.777994 0.570536 0.655575 0.047 Uiso 0.4 1 calc R . P B 2
H21E H 0.861051 0.639975 0.664221 0.047 Uiso 0.4 1 calc R . P B 2
C212 C 0.8315(15) 0.6038(8) 0.7648(8) 0.022(2) Uani 0.4 1 d D U P B 2
H21F H 0.826411 0.559319 0.788299 0.027 Uiso 0.4 1 calc R . P B 2
H21G H 0.909720 0.628969 0.796971 0.027 Uiso 0.4 1 calc R . P B 2
O213 O 0.7001(14) 0.6401(7) 0.7600(7) 0.0111(18) Uani 0.4 1 d . U P B 2
C214 C 0.6297(17) 0.6766(9) 0.8062(8) 0.021(2) Uani 0.4 1 d D U P B 2
H21H H 0.527587 0.669729 0.790456 0.025 Uiso 0.4 1 calc R . P B 2
H21I H 0.650229 0.725021 0.804562 0.025 Uiso 0.4 1 calc R . P B 2
C215 C 0.6879(18) 0.6479(10) 0.8845(9) 0.039(4) Uani 0.4 1 d D U P B 2
H21J H 0.644764 0.670437 0.921852 0.059 Uiso 0.4 1 calc R . P B 2
H21K H 0.667479 0.599930 0.884284 0.059 Uiso 0.4 1 calc R . P B 2
H21L H 0.789135 0.654777 0.898277 0.059 Uiso 0.4 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.6420(19) . ?
U1 Cl2 2.6142(18) . ?
U1 Cl3 2.5798(15) . ?
U1 Cl4 2.5937(16) . ?
U1 N1 2.538(7) . ?
U1 N3 2.625(4) . ?
U1 N4 2.491(6) . ?
N1 N2 1.346(9) . ?
N1 C3 1.349(9) . ?
N2 H2 0.8800 . ?
N2 C1 1.333(10) . ?
N3 C4 1.364(10) . ?
N3 C8 1.342(10) . ?
N4 N5 1.386(9) . ?
N4 C9 1.362(9) . ?
N5 H5 0.8800 . ?
N5 C11 1.314(10) . ?
C1 C2 1.379(10) . ?
C1 C15 1.508(10) . ?
C2 C3 1.391(11) . ?
C2 C12 1.508(10) . ?
C3 C4 1.453(11) . ?
C4 C5 1.358(10) . ?
C5 H5A 0.9500 . ?
C5 C6 1.372(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(10) . ?
C8 C9 1.469(10) . ?
C9 C10 1.372(10) . ?
C10 C11 1.388(10) . ?
C10 C23 1.508(10) . ?
C11 C20 1.496(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.551(11) . ?
C12 C16 1.564(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.515(13) . ?
C15 C16 1.594(11) . ?
C15 C19 1.481(14) . ?
C16 C17 1.525(10) . ?
C16 C18 1.509(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.574(9) . ?
C20 C24 1.564(9) . ?
C20 C27 1.508(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.572(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.552(9) . ?
C23 H23 1.0000 . ?
C23 C24 1.556(10) . ?
C24 C25 1.533(10) . ?
C24 C26 1.515(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
U2 Cl5 2.6286(19) . ?
U2 Cl6 2.6331(19) . ?
U2 Cl7 2.5940(15) . ?
U2 Cl8 2.5995(16) . ?
U2 N6 2.502(7) . ?
U2 N8 2.613(4) . ?
U2 N9 2.507(6) . ?
N6 N7 1.375(9) . ?
N6 C30 1.360(9) . ?
N7 H7A 0.8800 . ?
N7 C28 1.341(10) . ?
N8 C31 1.324(10) . ?
N8 C35 1.364(9) . ?
N9 N10 1.346(9) . ?
N9 C36 1.355(9) . ?
N10 H10 0.8800 . ?
N10 C38 1.343(9) . ?
C28 C29 1.357(10) . ?
C28 C42 1.503(10) . ?
C29 C30 1.390(10) . ?
C29 C39 1.520(9) . ?
C30 C31 1.450(10) . ?
C31 C32 1.401(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(10) . ?
C35 C36 1.453(10) . ?
C36 C37 1.394(10) . ?
C37 C38 1.369(9) . ?
C37 C50 1.507(9) . ?
C38 C47 1.515(9) . ?
C39 H39 1.0000 . ?
C39 C40 1.523(9) . ?
C39 C43 1.544(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.550(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.568(11) . ?
C42 C43 1.570(12) . ?
C42 C46 1.515(12) . ?
C43 C44 1.510(11) . ?
C43 C45 1.568(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.541(9) . ?
C47 C51 1.590(9) . ?
C47 C54 1.514(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.568(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.528(9) . ?
C50 H50 1.0000 . ?
C50 C51 1.562(9) . ?
C51 C52 1.538(11) . ?
C51 C53 1.531(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O100 C101 1.349(9) . ?
O100 C104 1.453(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.665(13) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.431(14) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.453(13) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O200 C201 1.332(19) . ?
O200 C204 1.447(16) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.58(2) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.32(2) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.513(18) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 C212 1.480(12) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C212 O213 1.467(18) . ?
O213 C214 1.40(2) . ?
C214 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 C215 1.511(12) . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 U1 Cl1 85.13(5) . . ?
Cl2 U1 N3 138.05(16) . . ?
Cl3 U1 Cl1 93.58(6) . . ?
Cl3 U1 Cl2 89.94(6) . . ?
Cl3 U1 Cl4 174.92(5) . . ?
Cl3 U1 N3 92.42(10) . . ?
Cl4 U1 Cl1 90.55(6) . . ?
Cl4 U1 Cl2 93.37(6) . . ?
Cl4 U1 N3 82.54(10) . . ?
N1 U1 Cl1 75.24(15) . . ?
N1 U1 Cl2 159.43(15) . . ?
N1 U1 Cl3 85.28(15) . . ?
N1 U1 Cl4 92.91(15) . . ?
N1 U1 N3 62.3(2) . . ?
N3 U1 Cl1 136.38(16) . . ?
N4 U1 Cl1 160.35(13) . . ?
N4 U1 Cl2 75.55(13) . . ?
N4 U1 Cl3 90.05(15) . . ?
N4 U1 Cl4 87.05(15) . . ?
N4 U1 N1 124.35(17) . . ?
N4 U1 N3 62.6(2) . . ?
N2 N1 U1 131.0(5) . . ?
N2 N1 C3 106.2(6) . . ?
C3 N1 U1 122.9(5) . . ?
N1 N2 H2 124.6 . . ?
C1 N2 N1 110.7(6) . . ?
C1 N2 H2 124.6 . . ?
C4 N3 U1 121.1(5) . . ?
C8 N3 U1 120.5(5) . . ?
C8 N3 C4 118.4(5) . . ?
N5 N4 U1 131.5(4) . . ?
C9 N4 U1 124.4(5) . . ?
C9 N4 N5 103.6(6) . . ?
N4 N5 H5 124.1 . . ?
C11 N5 N4 111.9(6) . . ?
C11 N5 H5 124.1 . . ?
N2 C1 C2 108.4(7) . . ?
N2 C1 C15 141.8(7) . . ?
C2 C1 C15 109.4(7) . . ?
C1 C2 C3 104.7(6) . . ?
C1 C2 C12 105.7(7) . . ?
C3 C2 C12 149.0(7) . . ?
N1 C3 C2 110.0(7) . . ?
N1 C3 C4 118.6(7) . . ?
C2 C3 C4 131.4(7) . . ?
N3 C4 C3 114.7(6) . . ?
C5 C4 N3 121.4(7) . . ?
C5 C4 C3 123.9(7) . . ?
C4 C5 H5A 119.5 . . ?
C4 C5 C6 121.0(7) . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.5(6) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(7) . . ?
C8 C7 H7 120.8 . . ?
N3 C8 C7 122.3(7) . . ?
N3 C8 C9 115.9(6) . . ?
C7 C8 C9 121.8(7) . . ?
N4 C9 C8 116.3(6) . . ?
N4 C9 C10 111.1(6) . . ?
C10 C9 C8 132.5(7) . . ?
C9 C10 C11 105.5(6) . . ?
C9 C10 C23 147.8(7) . . ?
C11 C10 C23 105.4(6) . . ?
N5 C11 C10 107.9(7) . . ?
N5 C11 C20 141.7(7) . . ?
C10 C11 C20 109.5(6) . . ?
C2 C12 H12 116.0 . . ?
C2 C12 C13 105.0(6) . . ?
C2 C12 C16 100.4(6) . . ?
C13 C12 H12 116.0 . . ?
C13 C12 C16 101.1(6) . . ?
C16 C12 H12 116.0 . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 C12 103.8(7) . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C13 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 C13 105.0(7) . . ?
C15 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C1 C15 C14 104.1(7) . . ?
C1 C15 C16 97.9(6) . . ?
C14 C15 C16 101.7(7) . . ?
C19 C15 C1 118.0(9) . . ?
C19 C15 C14 115.3(9) . . ?
C19 C15 C16 117.1(8) . . ?
C12 C16 C15 92.8(6) . . ?
C17 C16 C12 113.8(6) . . ?
C17 C16 C15 112.6(6) . . ?
C18 C16 C12 114.0(6) . . ?
C18 C16 C15 115.5(6) . . ?
C18 C16 C17 107.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 C21 102.0(6) . . ?
C11 C20 C24 98.5(5) . . ?
C11 C20 C27 119.0(6) . . ?
C24 C20 C21 101.8(5) . . ?
C27 C20 C21 113.6(6) . . ?
C27 C20 C24 119.1(6) . . ?
C20 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C22 C21 C20 103.9(5) . . ?
C22 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C21 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C23 C22 C21 102.5(5) . . ?
C23 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C10 C23 C22 104.7(5) . . ?
C10 C23 H23 115.7 . . ?
C10 C23 C24 100.5(5) . . ?
C22 C23 H23 115.7 . . ?
C22 C23 C24 102.4(5) . . ?
C24 C23 H23 115.7 . . ?
C23 C24 C20 94.3(5) . . ?
C25 C24 C20 113.6(6) . . ?
C25 C24 C23 113.2(6) . . ?
C26 C24 C20 114.0(6) . . ?
C26 C24 C23 114.1(6) . . ?
C26 C24 C25 107.4(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl5 U2 Cl6 84.43(5) . . ?
Cl7 U2 Cl5 93.35(6) . . ?
Cl7 U2 Cl6 94.89(7) . . ?
Cl7 U2 Cl8 171.75(5) . . ?
Cl7 U2 N8 88.80(11) . . ?
Cl8 U2 Cl5 93.53(7) . . ?
Cl8 U2 Cl6 90.32(7) . . ?
Cl8 U2 N8 83.04(10) . . ?
N6 U2 Cl5 160.27(14) . . ?
N6 U2 Cl6 75.96(14) . . ?
N6 U2 Cl7 86.25(16) . . ?
N6 U2 Cl8 88.81(16) . . ?
N6 U2 N8 61.8(2) . . ?
N6 U2 N9 124.82(17) . . ?
N8 U2 Cl5 137.96(17) . . ?
N8 U2 Cl6 137.25(17) . . ?
N9 U2 Cl5 74.86(14) . . ?
N9 U2 Cl6 159.15(14) . . ?
N9 U2 Cl7 88.76(14) . . ?
N9 U2 Cl8 88.63(15) . . ?
N9 U2 N8 63.2(2) . . ?
N7 N6 U2 130.5(5) . . ?
C30 N6 U2 123.9(5) . . ?
C30 N6 N7 104.9(7) . . ?
N6 N7 H7A 124.9 . . ?
C28 N7 N6 110.3(7) . . ?
C28 N7 H7A 124.9 . . ?
C31 N8 U2 121.5(5) . . ?
C31 N8 C35 118.2(5) . . ?
C35 N8 U2 120.3(5) . . ?
N10 N9 U2 130.9(4) . . ?
N10 N9 C36 106.6(6) . . ?
C36 N9 U2 122.5(5) . . ?
N9 N10 H10 125.0 . . ?
C38 N10 N9 110.1(6) . . ?
C38 N10 H10 125.0 . . ?
N7 C28 C29 108.8(7) . . ?
N7 C28 C42 140.2(8) . . ?
C29 C28 C42 110.8(7) . . ?
C28 C29 C30 105.8(7) . . ?
C28 C29 C39 105.6(7) . . ?
C30 C29 C39 148.0(7) . . ?
N6 C30 C29 110.2(7) . . ?
N6 C30 C31 116.0(7) . . ?
C29 C30 C31 133.7(7) . . ?
N8 C31 C30 116.0(6) . . ?
N8 C31 C32 123.0(7) . . ?
C32 C31 C30 121.1(7) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.2(7) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(6) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 H34 120.4 . . ?
N8 C35 C34 121.6(7) . . ?
N8 C35 C36 115.2(6) . . ?
C34 C35 C36 123.2(7) . . ?
N9 C36 C35 118.7(7) . . ?
N9 C36 C37 109.5(6) . . ?
C37 C36 C35 131.7(7) . . ?
C36 C37 C50 147.8(6) . . ?
C38 C37 C36 105.2(6) . . ?
C38 C37 C50 105.8(6) . . ?
N10 C38 C37 108.7(6) . . ?
N10 C38 C47 140.1(6) . . ?
C37 C38 C47 110.4(6) . . ?
C29 C39 H39 116.1 . . ?
C29 C39 C40 105.2(5) . . ?
C29 C39 C43 99.8(6) . . ?
C40 C39 H39 116.1 . . ?
C40 C39 C43 101.2(6) . . ?
C43 C39 H39 116.1 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C39 C40 C41 104.2(5) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C40 C41 C42 103.8(6) . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
C28 C42 C41 101.5(6) . . ?
C28 C42 C43 97.9(7) . . ?
C28 C42 C46 120.4(7) . . ?
C41 C42 C43 100.0(6) . . ?
C46 C42 C41 112.8(8) . . ?
C46 C42 C43 120.7(9) . . ?
C39 C43 C42 95.1(6) . . ?
C39 C43 C45 112.8(7) . . ?
C44 C43 C39 114.5(7) . . ?
C44 C43 C42 113.7(8) . . ?
C44 C43 C45 108.2(7) . . ?
C45 C43 C42 112.2(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C47 C48 102.1(6) . . ?
C38 C47 C51 97.1(5) . . ?
C48 C47 C51 100.8(5) . . ?
C54 C47 C38 119.7(6) . . ?
C54 C47 C48 116.3(6) . . ?
C54 C47 C51 117.3(6) . . ?
C47 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
C47 C48 C49 104.6(5) . . ?
H48A C48 H48B 108.9 . . ?
C49 C48 H48A 110.8 . . ?
C49 C48 H48B 110.8 . . ?
C48 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C50 C49 C48 103.3(5) . . ?
C50 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
C37 C50 C49 105.5(5) . . ?
C37 C50 H50 115.8 . . ?
C37 C50 C51 99.8(5) . . ?
C49 C50 H50 115.8 . . ?
C49 C50 C51 102.1(5) . . ?
C51 C50 H50 115.8 . . ?
C50 C51 C47 94.1(5) . . ?
C52 C51 C47 113.7(6) . . ?
C52 C51 C50 115.0(6) . . ?
C53 C51 C47 113.2(6) . . ?
C53 C51 C50 113.7(6) . . ?
C53 C51 C52 106.9(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C101 O100 C104 111.3(7) . . ?
O100 C101 H10A 112.5 . . ?
O100 C101 H10B 112.5 . . ?
O100 C101 C102 96.1(7) . . ?
H10A C101 H10B 110.0 . . ?
C102 C101 H10A 112.5 . . ?
C102 C101 H10B 112.5 . . ?
C101 C102 H10C 110.2 . . ?
C101 C102 H10D 110.2 . . ?
H10C C102 H10D 108.5 . . ?
C103 C102 C101 107.4(8) . . ?
C103 C102 H10C 110.2 . . ?
C103 C102 H10D 110.2 . . ?
C102 C103 H10E 111.0 . . ?
C102 C103 H10F 111.0 . . ?
C102 C103 C104 103.9(8) . . ?
H10E C103 H10F 109.0 . . ?
C104 C103 H10E 111.0 . . ?
C104 C103 H10F 111.0 . . ?
O100 C104 H10G 110.1 . . ?
O100 C104 H10H 110.1 . . ?
C103 C104 O100 108.0(9) . . ?
C103 C104 H10G 110.1 . . ?
C103 C104 H10H 110.1 . . ?
H10G C104 H10H 108.4 . . ?
C201 O200 C204 105.7(15) . . ?
O200 C201 H20A 110.6 . . ?
O200 C201 H20B 110.6 . . ?
O200 C201 C202 105.5(17) . . ?
H20A C201 H20B 108.8 . . ?
C202 C201 H20A 110.6 . . ?
C202 C201 H20B 110.6 . . ?
C201 C202 H20C 110.8 . . ?
C201 C202 H20D 110.8 . . ?
H20C C202 H20D 108.9 . . ?
C203 C202 C201 104.9(16) . . ?
C203 C202 H20C 110.8 . . ?
C203 C202 H20D 110.8 . . ?
C202 C203 H20E 110.5 . . ?
C202 C203 H20F 110.5 . . ?
C202 C203 C204 106.1(14) . . ?
H20E C203 H20F 108.7 . . ?
C204 C203 H20E 110.5 . . ?
C204 C203 H20F 110.5 . . ?
O200 C204 C203 107.7(14) . . ?
O200 C204 H20G 110.2 . . ?
O200 C204 H20H 110.2 . . ?
C203 C204 H20G 110.2 . . ?
C203 C204 H20H 110.2 . . ?
H20G C204 H20H 108.5 . . ?
H21C C211 H21D 109.5 . . ?
H21C C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C212 C211 H21C 109.5 . . ?
C212 C211 H21D 109.5 . . ?
C212 C211 H21E 109.5 . . ?
C211 C212 H21F 109.9 . . ?
C211 C212 H21G 109.9 . . ?
H21F C212 H21G 108.3 . . ?
O213 C212 C211 108.8(12) . . ?
O213 C212 H21F 109.9 . . ?
O213 C212 H21G 109.9 . . ?
C214 O213 C212 140.2(13) . . ?
O213 C214 H21H 111.2 . . ?
O213 C214 H21I 111.2 . . ?
O213 C214 C215 102.8(13) . . ?
H21H C214 H21I 109.1 . . ?
C215 C214 H21H 111.2 . . ?
C215 C214 H21I 111.2 . . ?
C214 C215 H21J 109.5 . . ?
C214 C215 H21K 109.5 . . ?
C214 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl1 0.88 2.69 3.179(8) 116.5 .
N2 H2 O100 0.88 2.18 2.805(9) 127.3 1_655
N5 H5 Cl2 0.88 2.62 3.137(7) 118.4 .
N5 H5 Cl7 0.88 2.97 3.800(7) 156.8 2_746
N7 H7A Cl6 0.88 2.64 3.146(8) 117.7 .
N7 H7A O213 0.88 2.26 2.849(14) 124.6 .
N10 H10 Cl3 0.88 2.83 3.655(6) 157.0 2_756
N10 H10 Cl5 0.88 2.58 3.102(6) 119.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 N2 C1 179.7(5) . . . . ?
U1 N1 C3 C2 -179.2(5) . . . . ?
U1 N1 C3 C4 1.7(9) . . . . ?
U1 N3 C4 C3 -7.8(8) . . . . ?
U1 N3 C4 C5 174.8(5) . . . . ?
U1 N3 C8 C7 -176.3(5) . . . . ?
U1 N3 C8 C9 3.9(8) . . . . ?
U1 N4 N5 C11 -173.3(5) . . . . ?
U1 N4 C9 C8 -3.8(9) . . . . ?
U1 N4 C9 C10 175.1(5) . . . . ?
N1 N2 C1 C2 0.8(9) . . . . ?
N1 N2 C1 C15 171.4(10) . . . . ?
N1 C3 C4 N3 4.1(9) . . . . ?
N1 C3 C4 C5 -178.6(7) . . . . ?
N2 N1 C3 C2 2.0(8) . . . . ?
N2 N1 C3 C4 -177.1(6) . . . . ?
N2 C1 C2 C3 0.5(8) . . . . ?
N2 C1 C2 C12 174.1(6) . . . . ?
N2 C1 C15 C14 -101.0(13) . . . . ?
N2 C1 C15 C16 154.8(11) . . . . ?
N2 C1 C15 C19 28.3(17) . . . . ?
N3 C4 C5 C6 2.3(11) . . . . ?
N3 C8 C9 N4 -0.3(9) . . . . ?
N3 C8 C9 C10 -178.9(7) . . . . ?
N4 N5 C11 C10 0.0(8) . . . . ?
N4 N5 C11 C20 166.8(9) . . . . ?
N4 C9 C10 C11 -2.8(8) . . . . ?
N4 C9 C10 C23 -165.9(10) . . . . ?
N5 N4 C9 C8 -176.1(6) . . . . ?
N5 N4 C9 C10 2.7(8) . . . . ?
N5 C11 C20 C21 -97.0(11) . . . . ?
N5 C11 C20 C24 159.0(10) . . . . ?
N5 C11 C20 C27 28.9(14) . . . . ?
C1 C2 C3 N1 -1.5(8) . . . . ?
C1 C2 C3 C4 177.4(7) . . . . ?
C1 C2 C12 C13 -69.3(8) . . . . ?
C1 C2 C12 C16 35.3(8) . . . . ?
C1 C15 C16 C12 51.7(7) . . . . ?
C1 C15 C16 C17 169.0(7) . . . . ?
C1 C15 C16 C18 -66.6(9) . . . . ?
C2 C1 C15 C14 69.6(9) . . . . ?
C2 C1 C15 C16 -34.6(8) . . . . ?
C2 C1 C15 C19 -161.1(8) . . . . ?
C2 C3 C4 N3 -174.7(7) . . . . ?
C2 C3 C4 C5 2.6(13) . . . . ?
C2 C12 C13 C14 67.4(8) . . . . ?
C2 C12 C16 C15 -53.1(7) . . . . ?
C2 C12 C16 C17 -169.3(6) . . . . ?
C2 C12 C16 C18 66.5(8) . . . . ?
C3 N1 N2 C1 -1.7(9) . . . . ?
C3 C2 C12 C13 98.7(14) . . . . ?
C3 C2 C12 C16 -156.7(12) . . . . ?
C3 C4 C5 C6 -174.8(7) . . . . ?
C4 N3 C8 C7 1.3(9) . . . . ?
C4 N3 C8 C9 -178.5(6) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C6 C7 C8 -1.2(10) . . . . ?
C6 C7 C8 N3 0.7(11) . . . . ?
C6 C7 C8 C9 -179.5(6) . . . . ?
C7 C8 C9 N4 179.9(7) . . . . ?
C7 C8 C9 C10 1.3(12) . . . . ?
C8 N3 C4 C3 174.6(6) . . . . ?
C8 N3 C4 C5 -2.8(9) . . . . ?
C8 C9 C10 C11 175.8(7) . . . . ?
C8 C9 C10 C23 12.7(17) . . . . ?
C9 N4 N5 C11 -1.7(8) . . . . ?
C9 C10 C11 N5 1.7(8) . . . . ?
C9 C10 C11 C20 -169.7(6) . . . . ?
C9 C10 C23 C22 90.3(12) . . . . ?
C9 C10 C23 C24 -163.8(11) . . . . ?
C10 C11 C20 C21 69.7(7) . . . . ?
C10 C11 C20 C24 -34.4(7) . . . . ?
C10 C11 C20 C27 -164.5(6) . . . . ?
C10 C23 C24 C20 -51.4(6) . . . . ?
C10 C23 C24 C25 -169.4(5) . . . . ?
C10 C23 C24 C26 67.3(7) . . . . ?
C11 C10 C23 C22 -72.8(7) . . . . ?
C11 C10 C23 C24 33.1(7) . . . . ?
C11 C20 C21 C22 -69.5(6) . . . . ?
C11 C20 C24 C23 50.8(6) . . . . ?
C11 C20 C24 C25 168.5(6) . . . . ?
C11 C20 C24 C26 -68.0(7) . . . . ?
C12 C2 C3 N1 -169.6(11) . . . . ?
C12 C2 C3 C4 9.4(18) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C13 C12 C16 C15 54.6(7) . . . . ?
C13 C12 C16 C17 -61.6(8) . . . . ?
C13 C12 C16 C18 174.2(6) . . . . ?
C13 C14 C15 C1 -67.0(8) . . . . ?
C13 C14 C15 C16 34.3(8) . . . . ?
C13 C14 C15 C19 162.1(8) . . . . ?
C14 C15 C16 C12 -54.5(7) . . . . ?
C14 C15 C16 C17 62.7(9) . . . . ?
C14 C15 C16 C18 -172.8(7) . . . . ?
C15 C1 C2 C3 -173.4(6) . . . . ?
C15 C1 C2 C12 0.2(9) . . . . ?
C16 C12 C13 C14 -36.6(8) . . . . ?
C19 C15 C16 C12 178.8(9) . . . . ?
C19 C15 C16 C17 -64.0(11) . . . . ?
C19 C15 C16 C18 60.5(11) . . . . ?
C20 C21 C22 C23 3.2(7) . . . . ?
C21 C20 C24 C23 -53.4(6) . . . . ?
C21 C20 C24 C25 64.3(7) . . . . ?
C21 C20 C24 C26 -172.2(6) . . . . ?
C21 C22 C23 C10 66.9(7) . . . . ?
C21 C22 C23 C24 -37.7(6) . . . . ?
C22 C23 C24 C20 56.4(6) . . . . ?
C22 C23 C24 C25 -61.6(7) . . . . ?
C22 C23 C24 C26 175.1(5) . . . . ?
C23 C10 C11 N5 172.4(6) . . . . ?
C23 C10 C11 C20 1.1(8) . . . . ?
C24 C20 C21 C22 32.0(6) . . . . ?
C27 C20 C21 C22 161.3(6) . . . . ?
C27 C20 C24 C23 -179.1(6) . . . . ?
C27 C20 C24 C25 -61.5(9) . . . . ?
C27 C20 C24 C26 62.1(8) . . . . ?
U2 N6 N7 C28 -172.6(5) . . . . ?
U2 N6 C30 C29 173.2(5) . . . . ?
U2 N6 C30 C31 -10.2(9) . . . . ?
U2 N8 C31 C30 2.9(8) . . . . ?
U2 N8 C31 C32 -177.3(5) . . . . ?
U2 N8 C35 C34 179.0(5) . . . . ?
U2 N8 C35 C36 -1.5(8) . . . . ?
U2 N9 N10 C38 -179.9(5) . . . . ?
U2 N9 C36 C35 -2.8(9) . . . . ?
U2 N9 C36 C37 179.7(4) . . . . ?
N6 N7 C28 C29 1.0(10) . . . . ?
N6 N7 C28 C42 173.9(10) . . . . ?
N6 C30 C31 N8 4.4(9) . . . . ?
N6 C30 C31 C32 -175.5(7) . . . . ?
N7 N6 C30 C29 1.3(8) . . . . ?
N7 N6 C30 C31 177.8(6) . . . . ?
N7 C28 C29 C30 -0.2(9) . . . . ?
N7 C28 C29 C39 173.4(6) . . . . ?
N7 C28 C42 C41 -102.2(12) . . . . ?
N7 C28 C42 C43 155.9(11) . . . . ?
N7 C28 C42 C46 23.1(19) . . . . ?
N8 C31 C32 C33 -2.7(11) . . . . ?
N8 C35 C36 N9 2.7(9) . . . . ?
N8 C35 C36 C37 179.6(7) . . . . ?
N9 N10 C38 C37 1.7(8) . . . . ?
N9 N10 C38 C47 170.0(8) . . . . ?
N9 C36 C37 C38 -0.5(8) . . . . ?
N9 C36 C37 C50 -164.4(10) . . . . ?
N10 N9 C36 C35 179.1(6) . . . . ?
N10 N9 C36 C37 1.5(8) . . . . ?
N10 C38 C47 C48 -97.8(10) . . . . ?
N10 C38 C47 C51 159.4(9) . . . . ?
N10 C38 C47 C54 32.3(13) . . . . ?
C28 C29 C30 N6 -0.7(8) . . . . ?
C28 C29 C30 C31 -176.4(8) . . . . ?
C28 C29 C39 C40 -69.7(7) . . . . ?
C28 C29 C39 C43 34.9(7) . . . . ?
C28 C42 C43 C39 49.2(7) . . . . ?
C28 C42 C43 C44 168.9(7) . . . . ?
C28 C42 C43 C45 -68.0(8) . . . . ?
C29 C28 C42 C41 70.7(9) . . . . ?
C29 C28 C42 C43 -31.3(9) . . . . ?
C29 C28 C42 C46 -164.0(9) . . . . ?
C29 C30 C31 N8 179.8(7) . . . . ?
C29 C30 C31 C32 0.0(12) . . . . ?
C29 C39 C40 C41 66.5(7) . . . . ?
C29 C39 C43 C42 -51.4(6) . . . . ?
C29 C39 C43 C44 -170.4(7) . . . . ?
C29 C39 C43 C45 65.3(8) . . . . ?
C30 N6 N7 C28 -1.4(9) . . . . ?
C30 C29 C39 C40 98.6(12) . . . . ?
C30 C29 C39 C43 -156.8(11) . . . . ?
C30 C31 C32 C33 177.2(7) . . . . ?
C31 N8 C35 C34 0.2(9) . . . . ?
C31 N8 C35 C36 179.7(6) . . . . ?
C31 C32 C33 C34 2.2(11) . . . . ?
C32 C33 C34 C35 -0.6(11) . . . . ?
C33 C34 C35 N8 -0.6(11) . . . . ?
C33 C34 C35 C36 179.9(7) . . . . ?
C34 C35 C36 N9 -177.7(7) . . . . ?
C34 C35 C36 C37 -0.8(12) . . . . ?
C35 N8 C31 C30 -178.4(6) . . . . ?
C35 N8 C31 C32 1.5(9) . . . . ?
C35 C36 C37 C38 -177.7(7) . . . . ?
C35 C36 C37 C50 18.5(17) . . . . ?
C36 N9 N10 C38 -2.0(7) . . . . ?
C36 C37 C38 N10 -0.7(8) . . . . ?
C36 C37 C38 C47 -172.7(6) . . . . ?
C36 C37 C50 C49 94.0(12) . . . . ?
C36 C37 C50 C51 -160.4(11) . . . . ?
C37 C38 C47 C48 70.4(7) . . . . ?
C37 C38 C47 C51 -32.4(7) . . . . ?
C37 C38 C47 C54 -159.5(7) . . . . ?
C37 C50 C51 C47 -52.8(6) . . . . ?
C37 C50 C51 C52 -171.4(6) . . . . ?
C37 C50 C51 C53 64.8(6) . . . . ?
C38 C37 C50 C49 -69.8(7) . . . . ?
C38 C37 C50 C51 35.8(7) . . . . ?
C38 C47 C48 C49 -66.6(6) . . . . ?
C38 C47 C51 C50 50.2(6) . . . . ?
C38 C47 C51 C52 169.9(6) . . . . ?
C38 C47 C51 C53 -67.9(7) . . . . ?
C39 C29 C30 N6 -169.0(10) . . . . ?
C39 C29 C30 C31 15.3(17) . . . . ?
C39 C40 C41 C42 2.1(7) . . . . ?
C40 C39 C43 C42 56.4(6) . . . . ?
C40 C39 C43 C44 -62.5(8) . . . . ?
C40 C39 C43 C45 173.1(7) . . . . ?
C40 C41 C42 C28 -67.6(7) . . . . ?
C40 C41 C42 C43 32.7(7) . . . . ?
C40 C41 C42 C46 162.1(8) . . . . ?
C41 C42 C43 C39 -54.0(6) . . . . ?
C41 C42 C43 C44 65.6(8) . . . . ?
C41 C42 C43 C45 -171.2(7) . . . . ?
C42 C28 C29 C30 -175.4(7) . . . . ?
C42 C28 C29 C39 -1.8(9) . . . . ?
C43 C39 C40 C41 -37.0(7) . . . . ?
C46 C42 C43 C39 -178.2(8) . . . . ?
C46 C42 C43 C44 -58.5(11) . . . . ?
C46 C42 C43 C45 64.6(11) . . . . ?
C47 C48 C49 C50 1.5(7) . . . . ?
C48 C47 C51 C50 -53.6(6) . . . . ?
C48 C47 C51 C52 66.0(7) . . . . ?
C48 C47 C51 C53 -171.7(6) . . . . ?
C48 C49 C50 C37 67.4(6) . . . . ?
C48 C49 C50 C51 -36.6(6) . . . . ?
C49 C50 C51 C47 55.5(5) . . . . ?
C49 C50 C51 C52 -63.1(7) . . . . ?
C49 C50 C51 C53 173.2(5) . . . . ?
C50 C37 C38 N10 170.5(5) . . . . ?
C50 C37 C38 C47 -1.6(8) . . . . ?
C51 C47 C48 C49 33.2(6) . . . . ?
C54 C47 C48 C49 161.2(6) . . . . ?
C54 C47 C51 C50 179.0(6) . . . . ?
C54 C47 C51 C52 -61.3(9) . . . . ?
C54 C47 C51 C53 60.9(8) . . . . ?
O100 C101 C102 C103 31.2(10) . . . . ?
C101 O100 C104 C103 31.1(10) . . . . ?
C101 C102 C103 C104 -14.3(12) . . . . ?
C102 C103 C104 O100 -6.6(12) . . . . ?
C104 O100 C101 C102 -35.7(9) . . . . ?
O200 C201 C202 C203 -33(3) . . . . ?
C201 O200 C204 C203 -16(3) . . . . ?
C201 C202 C203 C204 22(3) . . . . ?
C202 C203 C204 O200 -6(3) . . . . ?
C204 O200 C201 C202 29(3) . . . . ?
C211 C212 O213 C214 -161.6(19) . . . . ?
C212 O213 C214 C215 -27(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT214_sa1210              
;
PROBLEM: Atom O213    (Anion/Solvent) ADP max/min Ratio          7.0 oblate
RESPONSE: O213 belongs to the minor fraction of a disordered solvent site in
the unit cell. Similarity and pseudo-isotropic restraints were already applied
to its anisotropic displacement parameters
;
_vrf_PLAT413_sa1210              
;
PROBLEM: Short Inter XH3 .. XHn     H45A   ..  H21C    ..       1.87 Ang.  
RESPONSE: H21C (H21D) belongs to the minor fraction of a disordered solvent 
molecule while H45A (H46B) is part of the methyl group C45. Hydrogens at C45 
have been constructed in positions of optimized geometry (maximizing the electron 
density at the tentative hydrogen atom positions around C45).
;
_vrf_PLAT415_sa1210              
;
PROBLEM: Short Inter D-H..H-X       H7A    ..  H20A    ..       1.81 Ang.  
RESPONSE: H20A (H20B) belongs to the major fraction of a disordered solvent molecule
while H7A is attached to a nitrogen atom. All hydrogen atoms are placed in
positions of optimized geometry (and maximized electron density where appropriate).
;
_vrf_PLAT987_sa1210              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Refinement of the absolute structure parameter yielded a value of 
0.014(3), which confidently confirms that the refined model represents the true
absolute structure.
;
# end Validation Reply Form

#===END OF ALL DATA

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

data_sa1207
_database_code_depnum_ccdc_archive 'CCDC 1560455'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C21 H29 Cl4 N5 U), 0.5(C4 H10 O)'
_chemical_formula_sum            'C44 H63 Cl8 N10 O0.50 U2'
_chemical_formula_weight         1499.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.109(3)
_cell_length_b                   11.7208(13)
_cell_length_c                   17.7957(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.689(3)
_cell_angle_gamma                90
_cell_volume                     5573.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    6.228
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.7491.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11111
_reflns_number_total             13278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         13278
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+13.3275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C101-C102 = C104-C105
 1.54 with sigma of 0.02
 O103-C102 = O103-C104
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim O103 \\sim C104 \\sim C105: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(O103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{C105, C104, O103, C102, C101} sigma for 1-2: 0.02, 1-3: 0.04
as
{C101, C102, O103, C104, C105}
5. Others
 Fixed Sof: C101(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C102(0.5) H10D(0.5)
 H10E(0.5) O103(0.5) C104(0.5) H10F(0.5) H10G(0.5) C105(0.5) H10H(0.5)
 H10I(0.5) H10J(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C102(H10D,H10E), C104(H10F,H10G)
6.b Me refined with riding coordinates:
 C101(H10A,H10B,H10C), C105(H10H,H10I,H10J)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C23(H23), C26(H26), C27(H27),
 C28(H28), C31(H31)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.12437(2) 0.86042(2) 0.15688(2) 0.01395(4) Uani 1 1 d . . . . .
Cl1 Cl 0.15289(4) 0.70641(9) 0.25937(6) 0.0271(2) Uani 1 1 d . . . . .
Cl2 Cl 0.07939(4) 0.95646(9) 0.25990(6) 0.0248(2) Uani 1 1 d . . . . .
Cl3 Cl 0.04208(4) 0.74237(9) 0.11976(6) 0.0223(2) Uani 1 1 d . . . . .
Cl4 Cl 0.21518(4) 0.93521(9) 0.18831(6) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.10902(13) 1.0709(3) 0.11267(18) 0.0195(7) Uani 1 1 d . . . . .
N2 N 0.10865(13) 1.1709(3) 0.1515(2) 0.0214(7) Uani 1 1 d . . . . .
N3 N 0.09745(12) 0.9005(3) 0.01436(17) 0.0151(6) Uani 1 1 d . . . . .
N4 N 0.15922(12) 0.7263(3) 0.06255(18) 0.0176(7) Uani 1 1 d . . . . .
N5 N 0.19204(12) 0.6373(3) 0.06681(19) 0.0204(7) Uani 1 1 d . . . . .
C1 C 0.07595(15) 1.2475(3) 0.1130(2) 0.0201(8) Uani 1 1 d . . . . .
C2 C 0.05481(15) 1.1946(3) 0.0459(2) 0.0185(8) Uani 1 1 d . . . . .
H2 H 0.030608 1.225670 0.006410 0.022 Uiso 1 1 calc R . . . .
C3 C 0.07609(14) 1.0873(3) 0.0481(2) 0.0178(8) Uani 1 1 d . . . . .
C4 C 0.07016(14) 0.9947(3) -0.0079(2) 0.0152(7) Uani 1 1 d . . . . .
C5 C 0.04213(14) 1.0043(3) -0.0804(2) 0.0171(8) Uani 1 1 d . . . . .
H5 H 0.023436 1.071539 -0.095286 0.021 Uiso 1 1 calc R . . . .
C6 C 0.04194(14) 0.9140(4) -0.1308(2) 0.0195(8) Uani 1 1 d . . . . .
H6 H 0.021749 0.917217 -0.179872 0.023 Uiso 1 1 calc R . . . .
C7 C 0.07153(15) 0.8186(3) -0.1090(2) 0.0182(8) Uani 1 1 d . . . . .
H7 H 0.072822 0.757241 -0.143484 0.022 Uiso 1 1 calc R . . . .
C8 C 0.09917(14) 0.8151(3) -0.0357(2) 0.0160(8) Uani 1 1 d . . . . .
C9 C 0.13362(14) 0.7231(3) -0.0092(2) 0.0171(8) Uani 1 1 d . . . . .
C10 C 0.14906(15) 0.6324(4) -0.0495(2) 0.0223(9) Uani 1 1 d . . . . .
H10 H 0.136118 0.611130 -0.100517 0.027 Uiso 1 1 calc R . . . .
C11 C 0.18697(15) 0.5791(4) -0.0006(2) 0.0231(9) Uani 1 1 d . . . . .
C12 C 0.06584(17) 1.3662(4) 0.1405(3) 0.0316(11) Uani 1 1 d . . . . .
C13 C 0.0512(2) 1.3615(5) 0.2202(3) 0.0550(17) Uani 1 1 d . . . . .
H13A H 0.080738 1.342637 0.257953 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.025496 1.302892 0.220974 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.038049 1.435808 0.232439 0.083 Uiso 1 1 calc GR . . . .
C14 C 0.02153(18) 1.4166(4) 0.0856(3) 0.0383(12) Uani 1 1 d . . . . .
H14A H 0.030331 1.423151 0.034589 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.013547 1.492308 0.103616 0.058 Uiso 1 1 calc GR . . . .
H14C H -0.007614 1.366517 0.083589 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.1108(2) 1.4459(4) 0.1387(5) 0.061(2) Uani 1 1 d . . . . .
H15A H 0.119458 1.445797 0.087369 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.139476 1.419050 0.175406 0.092 Uiso 1 1 calc GR . . . .
H15C H 0.102034 1.523542 0.152043 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.21913(18) 0.4801(4) -0.0177(3) 0.0350(12) Uani 1 1 d . . . . .
C17 C 0.1980(2) 0.4349(5) -0.0976(3) 0.0466(15) Uani 1 1 d . . . . .
H17A H 0.199817 0.494886 -0.135411 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.163012 0.412060 -0.099497 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.217607 0.368789 -0.109034 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.2723(2) 0.5191(7) -0.0164(5) 0.081(3) Uani 1 1 d . . . . .
H18A H 0.287592 0.538055 0.035927 0.122 Uiso 1 1 calc GR . . . .
H18B H 0.272361 0.586678 -0.048838 0.122 Uiso 1 1 calc GR . . . .
H18C H 0.291398 0.457839 -0.035645 0.122 Uiso 1 1 calc GR . . . .
C19 C 0.2171(3) 0.3805(5) 0.0372(4) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.225815 0.407694 0.089831 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.240878 0.321493 0.027723 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.183185 0.348541 0.029189 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.1447(2) 1.1852(4) 0.2214(3) 0.0369(12) Uani 1 1 d . . . . .
H20A H 0.156908 1.264047 0.224840 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.172822 1.132957 0.221085 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.128451 1.168388 0.265414 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.22831(17) 0.6209(4) 0.1369(3) 0.0305(11) Uani 1 1 d . . . . .
H21A H 0.234571 0.694039 0.163456 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.259703 0.591470 0.124082 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.214911 0.566260 0.169933 0.046 Uiso 1 1 calc GR . . . .
U2 U 0.40396(2) 0.20469(2) 0.64799(2) 0.02188(5) Uani 1 1 d . . . . .
Cl5 Cl 0.44623(5) 0.11809(11) 0.77600(7) 0.0419(3) Uani 1 1 d . . . . .
Cl6 Cl 0.31968(5) 0.17589(12) 0.69903(7) 0.0397(3) Uani 1 1 d . . . . .
Cl7 Cl 0.41077(5) 0.41467(10) 0.69129(7) 0.0392(3) Uani 1 1 d . . . . .
Cl8 Cl 0.39335(4) -0.00420(9) 0.59405(6) 0.0289(2) Uani 1 1 d . . . . .
N6 N 0.34248(13) 0.2948(3) 0.5347(2) 0.0218(7) Uani 1 1 d . . . . .
N7 N 0.30057(13) 0.3616(3) 0.5245(2) 0.0228(8) Uani 1 1 d . . . . .
N8 N 0.43057(12) 0.2087(3) 0.5176(2) 0.0211(7) Uani 1 1 d . . . . .
N9 N 0.49807(13) 0.2307(3) 0.6425(2) 0.0270(8) Uani 1 1 d . . . . .
N10 N 0.54065(14) 0.2519(4) 0.6939(2) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.28135(15) 0.3760(4) 0.4497(2) 0.0215(9) Uani 1 1 d . . . . .
C23 C 0.31198(15) 0.3144(4) 0.4092(2) 0.0228(9) Uani 1 1 d . . . . .
H23 H 0.308418 0.306230 0.355463 0.027 Uiso 1 1 calc R . . . .
C24 C 0.34905(15) 0.2673(4) 0.4643(2) 0.0214(9) Uani 1 1 d . . . . .
C25 C 0.39509(15) 0.2069(4) 0.4548(2) 0.0203(8) Uani 1 1 d . . . . .
C26 C 0.40286(16) 0.1571(4) 0.3876(3) 0.0266(10) Uani 1 1 d . . . . .
H26 H 0.377099 0.155604 0.344172 0.032 Uiso 1 1 calc R . . . .
C27 C 0.44936(17) 0.1094(4) 0.3851(3) 0.0310(10) Uani 1 1 d . . . . .
H27 H 0.455289 0.070853 0.340531 0.037 Uiso 1 1 calc R . . . .
C28 C 0.48699(17) 0.1180(4) 0.4474(3) 0.0269(10) Uani 1 1 d . . . . .
H28 H 0.519592 0.090010 0.445172 0.032 Uiso 1 1 calc R . . . .
C29 C 0.47655(15) 0.1680(4) 0.5130(3) 0.0230(9) Uani 1 1 d . . . . .
C30 C 0.51389(16) 0.1861(4) 0.5814(3) 0.0255(9) Uani 1 1 d . . . . .
C31 C 0.56557(17) 0.1767(4) 0.5940(3) 0.0337(11) Uani 1 1 d . . . . .
H31 H 0.585700 0.146294 0.559934 0.040 Uiso 1 1 calc R . . . .
C32 C 0.58200(17) 0.2207(4) 0.6663(3) 0.0353(11) Uani 1 1 d . . . . .
C33 C 0.23698(15) 0.4506(4) 0.4175(3) 0.0258(9) Uani 1 1 d . . . . .
C34 C 0.24761(19) 0.5772(4) 0.4376(3) 0.0379(12) Uani 1 1 d . . . . .
H34A H 0.279128 0.599893 0.421821 0.057 Uiso 1 1 calc GR . . . .
H34B H 0.250180 0.587777 0.492719 0.057 Uiso 1 1 calc GR . . . .
H34C H 0.220268 0.624252 0.410939 0.057 Uiso 1 1 calc GR . . . .
C35 C 0.18813(18) 0.4123(5) 0.4447(4) 0.0466(14) Uani 1 1 d . . . . .
H35A H 0.181683 0.331793 0.431785 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.160099 0.458746 0.419536 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.191762 0.422136 0.500076 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.22871(18) 0.4397(5) 0.3311(3) 0.0370(12) Uani 1 1 d . . . . .
H36A H 0.259329 0.461660 0.312303 0.056 Uiso 1 1 calc GR . . . .
H36B H 0.201214 0.489838 0.308673 0.056 Uiso 1 1 calc GR . . . .
H36C H 0.220268 0.360479 0.316627 0.056 Uiso 1 1 calc GR . . . .
C37 C 0.63578(19) 0.2394(5) 0.7058(3) 0.0447(14) Uani 1 1 d . . . . .
C38 C 0.6699(2) 0.1754(6) 0.6601(5) 0.072(2) Uani 1 1 d . . . . .
H38A H 0.665291 0.205648 0.608056 0.107 Uiso 1 1 calc GR . . . .
H38B H 0.661363 0.094024 0.658499 0.107 Uiso 1 1 calc GR . . . .
H38C H 0.704816 0.185266 0.684403 0.107 Uiso 1 1 calc GR . . . .
C39 C 0.6447(2) 0.1946(6) 0.7885(4) 0.066(2) Uani 1 1 d . . . . .
H39A H 0.626714 0.242951 0.819867 0.098 Uiso 1 1 calc GR . . . .
H39B H 0.680557 0.196362 0.809003 0.098 Uiso 1 1 calc GR . . . .
H39C H 0.632378 0.116049 0.789243 0.098 Uiso 1 1 calc GR . . . .
C40 C 0.6490(2) 0.3670(5) 0.7056(4) 0.0467(14) Uani 1 1 d . . . . .
H40A H 0.644546 0.394766 0.652963 0.070 Uiso 1 1 calc GR . . . .
H40B H 0.683823 0.377983 0.730012 0.070 Uiso 1 1 calc GR . . . .
H40C H 0.626876 0.409706 0.733792 0.070 Uiso 1 1 calc GR . . . .
C41 C 0.28402(18) 0.4113(5) 0.5913(3) 0.0346(11) Uani 1 1 d . . . . .
H41A H 0.262755 0.477648 0.575748 0.052 Uiso 1 1 calc GR . . . .
H41B H 0.313244 0.435108 0.628112 0.052 Uiso 1 1 calc GR . . . .
H41C H 0.264950 0.354379 0.614839 0.052 Uiso 1 1 calc GR . . . .
C42 C 0.5362(2) 0.3094(5) 0.7652(3) 0.0478(15) Uani 1 1 d . . . . .
H42A H 0.564896 0.360331 0.779782 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.535512 0.252488 0.805341 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.505210 0.354107 0.758366 0.072 Uiso 1 1 calc GR . . . .
C101 C 0.6000(9) 0.394(2) 0.4732(15) 0.150(6) Uani 0.5 1 d D U P . .
H10A H 0.635673 0.394905 0.494877 0.225 Uiso 0.5 1 calc R . P . .
H10B H 0.586480 0.317402 0.477307 0.225 Uiso 0.5 1 calc R . P . .
H10C H 0.595532 0.416685 0.419409 0.225 Uiso 0.5 1 calc R . P . .
C102 C 0.5730(9) 0.476(3) 0.5156(18) 0.159(5) Uani 0.5 1 d D U P . .
H10D H 0.583760 0.556139 0.511051 0.191 Uiso 0.5 1 calc R . P . .
H10E H 0.574561 0.455246 0.569887 0.191 Uiso 0.5 1 calc R . P . .
O103 O 0.5233(6) 0.4508(18) 0.4680(14) 0.164(5) Uani 0.5 1 d D U P . .
C104 C 0.4973(11) 0.506(4) 0.5262(16) 0.165(5) Uani 0.5 1 d D U P . .
H10F H 0.513930 0.578067 0.545960 0.197 Uiso 0.5 1 calc R . P . .
H10G H 0.494412 0.454504 0.569187 0.197 Uiso 0.5 1 calc R . P . .
C105 C 0.4473(9) 0.528(3) 0.476(2) 0.165(7) Uani 0.5 1 d D U P . .
H10H H 0.424846 0.565281 0.506598 0.248 Uiso 0.5 1 calc R . P . .
H10I H 0.451989 0.577308 0.433788 0.248 Uiso 0.5 1 calc R . P . .
H10J H 0.432699 0.455187 0.456745 0.248 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.5901(10) . ?
U1 Cl2 2.6207(10) . ?
U1 Cl3 2.6137(10) . ?
U1 Cl4 2.5843(10) . ?
U1 N1 2.602(3) . ?
U1 N3 2.562(3) . ?
U1 N4 2.592(3) . ?
N1 N2 1.361(5) . ?
N1 C3 1.345(5) . ?
N2 C1 1.363(5) . ?
N2 C20 1.456(5) . ?
N3 C4 1.350(5) . ?
N3 C8 1.346(5) . ?
N4 N5 1.365(4) . ?
N4 C9 1.348(5) . ?
N5 C11 1.367(5) . ?
N5 C21 1.465(5) . ?
C1 C2 1.381(6) . ?
C1 C12 1.514(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 C4 1.464(5) . ?
C4 C5 1.388(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C8 C9 1.452(5) . ?
C9 C10 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 C16 1.512(6) . ?
C12 C13 1.537(8) . ?
C12 C14 1.533(6) . ?
C12 C15 1.540(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.537(6) . ?
C16 C18 1.508(8) . ?
C16 C19 1.529(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
U2 Cl5 2.5795(12) . ?
U2 Cl6 2.6188(12) . ?
U2 Cl7 2.5763(12) . ?
U2 Cl8 2.6278(11) . ?
U2 N6 2.613(3) . ?
U2 N8 2.544(3) . ?
U2 N9 2.587(4) . ?
N6 N7 1.366(5) . ?
N6 C24 1.335(5) . ?
N7 C22 1.355(5) . ?
N7 C41 1.460(5) . ?
N8 C25 1.346(5) . ?
N8 C29 1.350(5) . ?
N9 N10 1.370(5) . ?
N9 C30 1.340(6) . ?
N10 C32 1.348(6) . ?
N10 C42 1.460(7) . ?
C22 C23 1.390(6) . ?
C22 C33 1.519(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(6) . ?
C24 C25 1.469(6) . ?
C25 C26 1.379(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(6) . ?
C29 C30 1.461(6) . ?
C30 C31 1.385(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(7) . ?
C32 C37 1.524(6) . ?
C33 C34 1.541(7) . ?
C33 C35 1.551(6) . ?
C33 C36 1.522(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.527(9) . ?
C37 C39 1.544(9) . ?
C37 C40 1.538(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.487(15) . ?
C101 H10H 0.94(4) 3_666 ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 O103 1.496(14) . ?
C102 H10H 0.64(5) 3_666 ?
C102 H10J 0.97(5) 3_666 ?
O103 C104 0.77(4) 3_666 ?
O103 C104 1.496(14) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 C105 1.510(15) . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 U1 Cl2 85.74(3) . . ?
Cl1 U1 Cl3 87.13(3) . . ?
Cl1 U1 N1 152.56(8) . . ?
Cl1 U1 N4 86.28(8) . . ?
Cl3 U1 Cl2 85.77(3) . . ?
Cl4 U1 Cl1 85.60(4) . . ?
Cl4 U1 Cl2 103.97(4) . . ?
Cl4 U1 Cl3 167.35(3) . . ?
Cl4 U1 N1 80.91(8) . . ?
Cl4 U1 N4 84.73(8) . . ?
N1 U1 Cl2 74.61(8) . . ?
N1 U1 Cl3 109.83(8) . . ?
N3 U1 Cl1 145.74(8) . . ?
N3 U1 Cl2 121.69(7) . . ?
N3 U1 Cl3 76.00(7) . . ?
N3 U1 Cl4 104.74(8) . . ?
N3 U1 N1 61.47(10) . . ?
N3 U1 N4 62.88(10) . . ?
N4 U1 Cl2 167.69(8) . . ?
N4 U1 Cl3 84.48(8) . . ?
N4 U1 N1 115.89(10) . . ?
N2 N1 U1 132.6(2) . . ?
C3 N1 U1 116.3(3) . . ?
C3 N1 N2 104.5(3) . . ?
N1 N2 C1 111.9(3) . . ?
N1 N2 C20 118.2(3) . . ?
C1 N2 C20 129.7(4) . . ?
C4 N3 U1 119.4(2) . . ?
C8 N3 U1 118.9(2) . . ?
C8 N3 C4 119.5(3) . . ?
N5 N4 U1 137.1(2) . . ?
C9 N4 U1 116.4(2) . . ?
C9 N4 N5 105.0(3) . . ?
N4 N5 C11 111.4(3) . . ?
N4 N5 C21 119.0(3) . . ?
C11 N5 C21 129.5(3) . . ?
N2 C1 C2 106.2(3) . . ?
N2 C1 C12 125.5(4) . . ?
C2 C1 C12 128.3(4) . . ?
C1 C2 H2 127.0 . . ?
C1 C2 C3 105.9(4) . . ?
C3 C2 H2 127.0 . . ?
N1 C3 C2 111.5(3) . . ?
N1 C3 C4 117.2(3) . . ?
C2 C3 C4 131.2(4) . . ?
N3 C4 C3 114.5(3) . . ?
N3 C4 C5 121.8(4) . . ?
C5 C4 C3 123.6(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C7 121.7(3) . . ?
N3 C8 C9 115.5(3) . . ?
C7 C8 C9 122.8(4) . . ?
N4 C9 C8 119.1(3) . . ?
N4 C9 C10 111.1(3) . . ?
C10 C9 C8 129.5(4) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 C9 106.2(4) . . ?
C11 C10 H10 126.9 . . ?
N5 C11 C10 106.3(3) . . ?
N5 C11 C16 125.6(4) . . ?
C10 C11 C16 127.9(4) . . ?
C1 C12 C13 110.7(4) . . ?
C1 C12 C14 108.3(4) . . ?
C1 C12 C15 111.3(4) . . ?
C13 C12 C15 111.7(5) . . ?
C14 C12 C13 107.8(4) . . ?
C14 C12 C15 106.9(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C17 108.2(4) . . ?
C11 C16 C19 111.9(4) . . ?
C18 C16 C11 110.3(5) . . ?
C18 C16 C17 108.9(5) . . ?
C18 C16 C19 111.1(5) . . ?
C19 C16 C17 106.3(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl5 U2 Cl6 85.80(4) . . ?
Cl5 U2 Cl8 87.76(4) . . ?
Cl5 U2 N6 166.25(8) . . ?
Cl5 U2 N9 77.62(9) . . ?
Cl6 U2 Cl8 87.61(4) . . ?
Cl7 U2 Cl5 96.49(4) . . ?
Cl7 U2 Cl6 92.42(4) . . ?
Cl7 U2 Cl8 175.74(4) . . ?
Cl7 U2 N6 81.30(8) . . ?
Cl7 U2 N9 82.96(9) . . ?
N6 U2 Cl6 80.75(8) . . ?
N6 U2 Cl8 94.51(8) . . ?
N8 U2 Cl5 131.37(8) . . ?
N8 U2 Cl6 135.78(8) . . ?
N8 U2 Cl7 103.78(8) . . ?
N8 U2 Cl8 73.40(8) . . ?
N8 U2 N6 62.01(11) . . ?
N8 U2 N9 61.99(11) . . ?
N9 U2 Cl6 162.12(9) . . ?
N9 U2 Cl8 98.26(9) . . ?
N9 U2 N6 115.34(11) . . ?
N7 N6 U2 137.9(3) . . ?
C24 N6 U2 117.3(3) . . ?
C24 N6 N7 104.7(3) . . ?
N6 N7 C41 118.9(3) . . ?
C22 N7 N6 112.0(3) . . ?
C22 N7 C41 129.0(4) . . ?
C25 N8 U2 119.0(3) . . ?
C25 N8 C29 118.9(4) . . ?
C29 N8 U2 117.0(3) . . ?
N10 N9 U2 136.2(3) . . ?
C30 N9 U2 115.9(3) . . ?
C30 N9 N10 105.3(4) . . ?
N9 N10 C42 118.7(4) . . ?
C32 N10 N9 111.5(4) . . ?
C32 N10 C42 129.6(4) . . ?
N7 C22 C23 106.3(4) . . ?
N7 C22 C33 126.2(4) . . ?
C23 C22 C33 127.4(4) . . ?
C22 C23 H23 127.3 . . ?
C22 C23 C24 105.3(4) . . ?
C24 C23 H23 127.3 . . ?
N6 C24 C23 111.7(4) . . ?
N6 C24 C25 118.3(4) . . ?
C23 C24 C25 129.5(4) . . ?
N8 C25 C24 113.5(4) . . ?
N8 C25 C26 122.3(4) . . ?
C26 C25 C24 124.1(4) . . ?
C25 C26 H26 121.0 . . ?
C25 C26 C27 118.0(4) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.6 . . ?
N8 C29 C28 121.6(4) . . ?
N8 C29 C30 114.6(4) . . ?
C28 C29 C30 123.7(4) . . ?
N9 C30 C29 117.4(4) . . ?
N9 C30 C31 110.7(4) . . ?
C31 C30 C29 131.5(4) . . ?
C30 C31 H31 126.9 . . ?
C30 C31 C32 106.1(4) . . ?
C32 C31 H31 126.9 . . ?
N10 C32 C31 106.4(4) . . ?
N10 C32 C37 125.6(5) . . ?
C31 C32 C37 127.9(5) . . ?
C22 C33 C34 111.2(4) . . ?
C22 C33 C35 112.2(4) . . ?
C22 C33 C36 107.8(4) . . ?
C34 C33 C35 110.0(4) . . ?
C36 C33 C34 107.8(4) . . ?
C36 C33 C35 107.6(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 C38 107.5(5) . . ?
C32 C37 C39 112.0(5) . . ?
C32 C37 C40 110.1(4) . . ?
C38 C37 C39 109.2(5) . . ?
C38 C37 C40 108.4(5) . . ?
C40 C37 C39 109.5(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10A C101 H10H 124.6 . 3_666 ?
H10B C101 H10C 109.5 . . ?
H10B C101 H10H 97.7 . 3_666 ?
H10C C101 H10H 105.1 . 3_666 ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
C102 C101 H10H 16(3) . 3_666 ?
C101 C102 H10D 113.0 . . ?
C101 C102 H10E 113.0 . . ?
C101 C102 O103 93.3(15) . . ?
C101 C102 H10H 24(3) . 3_666 ?
C101 C102 H10J 158(4) . 3_666 ?
H10D C102 H10E 110.4 . . ?
H10D C102 H10H 127.8 . 3_666 ?
H10D C102 H10J 47.8 . 3_666 ?
H10E C102 H10H 115.2 . 3_666 ?
H10E C102 H10J 72.2 . 3_666 ?
O103 C102 H10D 113.0 . . ?
O103 C102 H10E 113.0 . . ?
O103 C102 H10H 70(3) . 3_666 ?
O103 C102 H10J 104(3) . 3_666 ?
H10H C102 H10J 172.0 3_666 3_666 ?
C102 O103 H10H 25(2) . 3_666 ?
C104 O103 C102 90.3(19) . . ?
C104 O103 C102 113(4) 3_666 . ?
C104 O103 C104 36(4) 3_666 . ?
C104 O103 H10H 113.2(19) . 3_666 ?
C104 O103 H10H 138(5) 3_666 3_666 ?
O103 C104 H10F 112.1 . . ?
O103 C104 H10G 112.1 . . ?
O103 C104 C105 98.4(15) . . ?
H10F C104 H10G 109.7 . . ?
C105 C104 H10F 112.1 . . ?
C105 C104 H10G 112.1 . . ?
C104 C105 H10E 155(5) . 3_666 ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10E 91.6 . 3_666 ?
H10H C105 H10I 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10E 49.4 . 3_666 ?
H10I C105 H10J 109.5 . . ?
H10J C105 H10E 73.4 . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 N2 C1 -148.5(3) . . . . ?
U1 N1 N2 C20 36.9(5) . . . . ?
U1 N1 C3 C2 154.7(3) . . . . ?
U1 N1 C3 C4 -27.7(4) . . . . ?
U1 N3 C4 C3 24.5(4) . . . . ?
U1 N3 C4 C5 -160.3(3) . . . . ?
U1 N3 C8 C7 159.7(3) . . . . ?
U1 N3 C8 C9 -23.5(4) . . . . ?
U1 N4 N5 C11 164.5(3) . . . . ?
U1 N4 N5 C21 -19.1(6) . . . . ?
U1 N4 C9 C8 18.4(5) . . . . ?
U1 N4 C9 C10 -167.3(3) . . . . ?
N1 N2 C1 C2 -0.7(5) . . . . ?
N1 N2 C1 C12 179.2(4) . . . . ?
N1 C3 C4 N3 2.9(5) . . . . ?
N1 C3 C4 C5 -172.2(4) . . . . ?
N2 N1 C3 C2 -0.6(4) . . . . ?
N2 N1 C3 C4 177.0(3) . . . . ?
N2 C1 C2 C3 0.4(4) . . . . ?
N2 C1 C12 C13 -54.2(6) . . . . ?
N2 C1 C12 C14 -172.1(4) . . . . ?
N2 C1 C12 C15 70.6(6) . . . . ?
N3 C4 C5 C6 0.7(6) . . . . ?
N3 C8 C9 N4 2.9(5) . . . . ?
N3 C8 C9 C10 -170.2(4) . . . . ?
N4 N5 C11 C10 -0.7(5) . . . . ?
N4 N5 C11 C16 176.4(4) . . . . ?
N4 C9 C10 C11 -1.7(5) . . . . ?
N5 N4 C9 C8 -173.0(3) . . . . ?
N5 N4 C9 C10 1.3(4) . . . . ?
N5 C11 C16 C17 175.8(5) . . . . ?
N5 C11 C16 C18 -65.2(7) . . . . ?
N5 C11 C16 C19 59.0(7) . . . . ?
C1 C2 C3 N1 0.1(5) . . . . ?
C1 C2 C3 C4 -177.0(4) . . . . ?
C2 C1 C12 C13 125.7(5) . . . . ?
C2 C1 C12 C14 7.8(7) . . . . ?
C2 C1 C12 C15 -109.5(5) . . . . ?
C2 C3 C4 N3 179.9(4) . . . . ?
C2 C3 C4 C5 4.8(7) . . . . ?
C3 N1 N2 C1 0.8(4) . . . . ?
C3 N1 N2 C20 -173.8(4) . . . . ?
C3 C4 C5 C6 175.4(3) . . . . ?
C4 N3 C8 C7 -3.2(6) . . . . ?
C4 N3 C8 C9 173.6(3) . . . . ?
C4 C5 C6 C7 -3.1(6) . . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
C6 C7 C8 N3 0.7(6) . . . . ?
C6 C7 C8 C9 -175.8(4) . . . . ?
C7 C8 C9 N4 179.6(4) . . . . ?
C7 C8 C9 C10 6.5(7) . . . . ?
C8 N3 C4 C3 -172.8(3) . . . . ?
C8 N3 C4 C5 2.4(6) . . . . ?
C8 C9 C10 C11 171.8(4) . . . . ?
C9 N4 N5 C11 -0.4(4) . . . . ?
C9 N4 N5 C21 176.0(4) . . . . ?
C9 C10 C11 N5 1.4(5) . . . . ?
C9 C10 C11 C16 -175.6(5) . . . . ?
C10 C11 C16 C17 -7.8(7) . . . . ?
C10 C11 C16 C18 111.2(6) . . . . ?
C10 C11 C16 C19 -124.6(6) . . . . ?
C12 C1 C2 C3 -179.5(4) . . . . ?
C20 N2 C1 C2 173.1(4) . . . . ?
C20 N2 C1 C12 -7.0(7) . . . . ?
C21 N5 C11 C10 -176.5(4) . . . . ?
C21 N5 C11 C16 0.5(8) . . . . ?
U2 N6 N7 C22 -175.3(3) . . . . ?
U2 N6 N7 C41 7.6(6) . . . . ?
U2 N6 C24 C23 175.9(3) . . . . ?
U2 N6 C24 C25 -11.2(5) . . . . ?
U2 N8 C25 C24 33.9(4) . . . . ?
U2 N8 C25 C26 -148.9(3) . . . . ?
U2 N8 C29 C28 150.1(3) . . . . ?
U2 N8 C29 C30 -32.5(5) . . . . ?
U2 N9 N10 C32 159.5(3) . . . . ?
U2 N9 N10 C42 -24.6(7) . . . . ?
U2 N9 C30 C29 22.8(5) . . . . ?
U2 N9 C30 C31 -163.5(3) . . . . ?
N6 N7 C22 C23 0.7(5) . . . . ?
N6 N7 C22 C33 -176.0(4) . . . . ?
N6 C24 C25 N8 -14.0(6) . . . . ?
N6 C24 C25 C26 168.8(4) . . . . ?
N7 N6 C24 C23 -0.4(5) . . . . ?
N7 N6 C24 C25 172.4(4) . . . . ?
N7 C22 C23 C24 -0.9(5) . . . . ?
N7 C22 C33 C34 62.5(6) . . . . ?
N7 C22 C33 C35 -61.3(6) . . . . ?
N7 C22 C33 C36 -179.6(4) . . . . ?
N8 C25 C26 C27 -1.1(7) . . . . ?
N8 C29 C30 N9 5.8(6) . . . . ?
N8 C29 C30 C31 -166.3(5) . . . . ?
N9 N10 C32 C31 -0.3(6) . . . . ?
N9 N10 C32 C37 175.6(5) . . . . ?
N9 C30 C31 C32 -1.4(6) . . . . ?
N10 N9 C30 C29 -172.5(4) . . . . ?
N10 N9 C30 C31 1.2(5) . . . . ?
N10 C32 C37 C38 171.7(6) . . . . ?
N10 C32 C37 C39 51.7(7) . . . . ?
N10 C32 C37 C40 -70.4(7) . . . . ?
C22 C23 C24 N6 0.8(5) . . . . ?
C22 C23 C24 C25 -171.0(4) . . . . ?
C23 C22 C33 C34 -113.5(5) . . . . ?
C23 C22 C33 C35 122.8(5) . . . . ?
C23 C22 C33 C36 4.4(6) . . . . ?
C23 C24 C25 N8 157.4(4) . . . . ?
C23 C24 C25 C26 -19.8(7) . . . . ?
C24 N6 N7 C22 -0.2(5) . . . . ?
C24 N6 N7 C41 -177.2(4) . . . . ?
C24 C25 C26 C27 175.7(4) . . . . ?
C25 N8 C29 C28 -4.3(6) . . . . ?
C25 N8 C29 C30 173.0(4) . . . . ?
C25 C26 C27 C28 -3.5(7) . . . . ?
C26 C27 C28 C29 4.1(7) . . . . ?
C27 C28 C29 N8 -0.2(7) . . . . ?
C27 C28 C29 C30 -177.3(4) . . . . ?
C28 C29 C30 N9 -176.9(4) . . . . ?
C28 C29 C30 C31 11.0(8) . . . . ?
C29 N8 C25 C24 -172.2(4) . . . . ?
C29 N8 C25 C26 5.0(6) . . . . ?
C29 C30 C31 C32 171.1(5) . . . . ?
C30 N9 N10 C32 -0.5(5) . . . . ?
C30 N9 N10 C42 175.4(4) . . . . ?
C30 C31 C32 N10 1.0(6) . . . . ?
C30 C31 C32 C37 -174.7(5) . . . . ?
C31 C32 C37 C38 -13.3(8) . . . . ?
C31 C32 C37 C39 -133.3(6) . . . . ?
C31 C32 C37 C40 104.6(6) . . . . ?
C33 C22 C23 C24 175.8(4) . . . . ?
C41 N7 C22 C23 177.4(4) . . . . ?
C41 N7 C22 C33 0.7(7) . . . . ?
C42 N10 C32 C31 -175.7(5) . . . . ?
C42 N10 C32 C37 0.2(9) . . . . ?
C101 C102 O103 C104 164(2) . . . . ?
C101 C102 O103 C104 -168(5) . . . 3_666 ?
C102 O103 C104 C105 160(4) . . . . ?
C104 O103 C104 C105 28(7) 3_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT430_sa1207              
;
PROBLEM: Short Inter D...A Contact  O103   ..  O103    ..       2.17 Ang.  
RESPONSE: O103 is part of an diethylether solvent molecule that is only 
partially occupied, so that this apparent contact is calculated.
;
# end Validation Reply Form


#===END OF ALL DATA
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethylether, tetrahydrofuran'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sa1301
_database_code_depnum_ccdc_archive 'CCDC 1560454'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H37 Cl4 N5 U, 0.25(C8 H16 O2)'
_chemical_formula_sum            'C31 H41 Cl4 N5 O0.50 U'
_chemical_formula_weight         871.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6426(11)
_cell_length_b                   28.025(2)
_cell_length_c                   17.5300(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6702.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.408
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    5.193
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1211 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7549.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            180788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.686
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                15376
_reflns_number_total             18080
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 6265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         18080
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+2.2318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C101-C102 = C102-C103 = C103-C104
 1.51 with sigma of 0.02
 C201-C202 = C202-C203 = C203-C204
 1.51 with sigma of 0.02
 O100-C101 = O100-C104 = O200-C201 = O200-C204
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O100 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
O200 \\sim C201 \\sim C202 \\sim C203 \\sim C204: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(O100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Same fragment restrains
{O100, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
{O200, C204, C203, C202, C201} sigma for 1-2: 0.02, 1-3: 0.04
as
{O200, C201, C202, C203, C204}
5. Others
 Fixed Sof: O100(0.5) C101(0.5) H10A(0.5) H10B(0.5) C102(0.5) H10C(0.5)
 H10D(0.5) C103(0.5) H10E(0.5) H10F(0.5) C104(0.5) H10G(0.5) H10H(0.5)
 O200(0.5) C201(0.5) H20A(0.5) H20B(0.5) C202(0.5) H20C(0.5) H20D(0.5)
 C203(0.5) H20E(0.5) H20F(0.5) C204(0.5) H20G(0.5) H20H(0.5)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C23(H23), C41(H41), C52(H52)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C42(H42A,
 H42B), C43(H43A,H43B), C50(H50A,H50B), C51(H51A,H51B), C101(H10A,H10B),
 C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C201(H20A,H20B), C202(H20C,
 H20D), C203(H20E,H20F), C204(H20G,H20H)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C34(H34), C35(H35), C36(H36)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.70387(2) 0.38098(2) 0.93774(2) 0.01502(4) Uani 1 1 d . . . . .
Cl1 Cl 0.53658(10) 0.41978(5) 0.97674(9) 0.0325(3) Uani 1 1 d . . . . .
Cl2 Cl 0.61656(9) 0.29833(4) 0.95293(8) 0.0230(3) Uani 1 1 d . . . . .
Cl3 Cl 0.63782(9) 0.38249(4) 0.79744(7) 0.0230(3) Uani 1 1 d . . . . .
Cl4 Cl 0.77779(10) 0.37079(4) 1.07372(7) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.7527(3) 0.46875(12) 0.9577(2) 0.0185(9) Uani 1 1 d . . . . .
N2 N 0.7387(3) 0.50190(14) 1.0138(2) 0.0216(10) Uani 1 1 d . . . . .
N3 N 0.8378(3) 0.41597(12) 0.8520(2) 0.0142(8) Uani 1 1 d . . . . .
N4 N 0.8413(3) 0.32587(12) 0.8932(2) 0.0145(8) Uani 1 1 d . . . . .
N5 N 0.8678(3) 0.27973(12) 0.9074(2) 0.0158(9) Uani 1 1 d . . . . .
C1 C 0.7791(4) 0.54312(15) 0.9945(3) 0.0181(11) Uani 1 1 d . . . . .
C2 C 0.8220(3) 0.53874(15) 0.9235(3) 0.0153(10) Uani 1 1 d . . . . .
C3 C 0.8050(4) 0.49184(14) 0.9022(3) 0.0162(10) Uani 1 1 d . . . . .
C4 C 0.8394(3) 0.46310(15) 0.8385(3) 0.0140(10) Uani 1 1 d . . . . .
C5 C 0.8723(4) 0.48205(16) 0.7697(3) 0.0177(11) Uani 1 1 d . . . . .
H5 H 0.873497 0.515547 0.761367 0.021 Uiso 1 1 calc R . . . .
C6 C 0.9032(3) 0.45064(16) 0.7137(3) 0.0183(10) Uani 1 1 d . . . . .
H6 H 0.922739 0.462457 0.665207 0.022 Uiso 1 1 calc R . . . .
C7 C 0.9058(3) 0.40231(16) 0.7279(3) 0.0162(10) Uani 1 1 d . . . . .
H7 H 0.928982 0.380669 0.690333 0.019 Uiso 1 1 calc R . . . .
C8 C 0.8740(3) 0.38592(15) 0.7982(3) 0.0144(9) Uani 1 1 d . . . . .
C9 C 0.8802(3) 0.33630(14) 0.8229(3) 0.0147(10) Uani 1 1 d . . . . .
C10 C 0.9277(4) 0.29662(16) 0.7940(3) 0.0174(10) Uani 1 1 d . . . . .
C11 C 0.9202(4) 0.26208(15) 0.8496(3) 0.0153(10) Uani 1 1 d . . . . .
C12 C 0.8684(4) 0.58673(15) 0.9063(3) 0.0165(10) Uani 1 1 d . . . . .
H12 H 0.921116 0.586818 0.866691 0.020 Uiso 1 1 calc R . . . .
C13 C 0.7817(4) 0.62119(15) 0.8925(3) 0.0238(10) Uani 1 1 d . . . . .
H13A H 0.736396 0.608344 0.853493 0.029 Uiso 1 1 calc R . . . .
H13B H 0.805346 0.652919 0.875812 0.029 Uiso 1 1 calc R . . . .
C14 C 0.7308(3) 0.62434(15) 0.9718(3) 0.0234(11) Uani 1 1 d . . . . .
H14A H 0.662994 0.611829 0.969209 0.028 Uiso 1 1 calc R . . . .
H14B H 0.728804 0.657728 0.990171 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7956(4) 0.59281(14) 1.0249(3) 0.0171(9) Uani 1 1 d . . . . .
C16 C 0.9005(3) 0.60127(15) 0.9890(3) 0.0177(9) Uani 1 1 d . . . . .
C17 C 0.9355(4) 0.65301(16) 0.9938(3) 0.0258(11) Uani 1 1 d . . . . .
H17A H 0.955271 0.660251 1.046238 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.882057 0.674385 0.978585 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.991441 0.657564 0.959502 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.9790(4) 0.56951(17) 1.0223(3) 0.0273(11) Uani 1 1 d . . . . .
H18A H 0.994340 0.579993 1.074257 0.041 Uiso 1 1 calc GR . . . .
H18B H 1.038173 0.571458 0.990686 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.955564 0.536473 1.023437 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.7835(4) 0.60176(16) 1.1099(3) 0.0254(11) Uani 1 1 d . . . . .
H19A H 0.716468 0.593640 1.125329 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.796081 0.635489 1.120956 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.830058 0.581923 1.138312 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.9794(3) 0.21913(15) 0.8275(3) 0.0176(10) Uani 1 1 d . . . . .
C21 C 1.0877(3) 0.23746(16) 0.8335(3) 0.0212(10) Uani 1 1 d . . . . .
H21A H 1.099919 0.252596 0.883609 0.025 Uiso 1 1 calc R . . . .
H21B H 1.134821 0.210958 0.826316 0.025 Uiso 1 1 calc R . . . .
C22 C 1.0965(4) 0.27434(17) 0.7682(3) 0.0228(11) Uani 1 1 d . . . . .
H22A H 1.145860 0.264079 0.730198 0.027 Uiso 1 1 calc R . . . .
H22B H 1.115310 0.306050 0.788326 0.027 Uiso 1 1 calc R . . . .
C23 C 0.9929(4) 0.27589(16) 0.7324(3) 0.0198(10) Uani 1 1 d . . . . .
H23 H 0.987713 0.290741 0.680668 0.024 Uiso 1 1 calc R . . . .
C24 C 0.9619(4) 0.22216(16) 0.7387(3) 0.0231(11) Uani 1 1 d . . . . .
C25 C 1.0271(4) 0.18906(17) 0.6922(3) 0.0302(12) Uani 1 1 d . . . . .
H25A H 1.021236 0.197008 0.637937 0.045 Uiso 1 1 calc GR . . . .
H25B H 1.006688 0.155922 0.700319 0.045 Uiso 1 1 calc GR . . . .
H25C H 1.095409 0.192937 0.708361 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.8552(4) 0.21330(19) 0.7161(3) 0.0297(12) Uani 1 1 d . . . . .
H26A H 0.845437 0.222709 0.662798 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.811977 0.232175 0.748978 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.839921 0.179339 0.722028 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.9597(4) 0.17164(15) 0.8669(3) 0.0257(12) Uani 1 1 d . . . . .
H27A H 0.975579 0.174361 0.921205 0.039 Uiso 1 1 calc GR . . . .
H27B H 1.000520 0.146790 0.843653 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.890409 0.163211 0.861015 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.6814(5) 0.49065(17) 1.0823(3) 0.0330(15) Uani 1 1 d . . . . .
H28A H 0.710222 0.506883 1.126451 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.682103 0.456103 1.090889 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.613706 0.501457 1.075295 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.8485(4) 0.25782(17) 0.9819(3) 0.0255(12) Uani 1 1 d . . . . .
H29A H 0.896410 0.232409 0.991196 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.782264 0.244329 0.982269 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.854052 0.282073 1.021914 0.038 Uiso 1 1 calc GR . . . .
U2 U 0.79362(2) 0.61425(2) 0.55946(2) 0.01388(4) Uani 1 1 d . . . . .
Cl5 Cl 0.96433(10) 0.58450(4) 0.51093(9) 0.0299(3) Uani 1 1 d . . . . .
Cl6 Cl 0.86689(9) 0.70038(4) 0.55112(8) 0.0231(3) Uani 1 1 d . . . . .
Cl7 Cl 0.86538(9) 0.60736(4) 0.69690(7) 0.0206(2) Uani 1 1 d . . . . .
Cl8 Cl 0.71027(10) 0.61952(4) 0.42636(7) 0.0274(3) Uani 1 1 d . . . . .
N6 N 0.6481(3) 0.66580(12) 0.6035(2) 0.0143(8) Uani 1 1 d . . . . .
N7 N 0.6265(3) 0.71261(13) 0.5918(2) 0.0160(9) Uani 1 1 d . . . . .
N8 N 0.6646(3) 0.57745(12) 0.6484(2) 0.0127(8) Uani 1 1 d . . . . .
N9 N 0.7549(3) 0.52556(12) 0.5428(2) 0.0174(9) Uani 1 1 d . . . . .
N10 N 0.7656(3) 0.49366(13) 0.4837(2) 0.0184(9) Uani 1 1 d . . . . .
C30 C 0.5893(4) 0.73192(15) 0.6556(3) 0.0155(10) Uani 1 1 d . . . . .
C31 C 0.5854(3) 0.69772(15) 0.7116(3) 0.0156(10) Uani 1 1 d . . . . .
C32 C 0.6216(3) 0.65661(14) 0.6774(3) 0.0149(10) Uani 1 1 d . . . . .
C33 C 0.6269(3) 0.60672(15) 0.7016(3) 0.0148(10) Uani 1 1 d . . . . .
C34 C 0.5914(3) 0.58970(16) 0.7704(3) 0.0155(10) Uani 1 1 d . . . . .
H34 H 0.565561 0.610928 0.807548 0.019 Uiso 1 1 calc R . . . .
C35 C 0.5943(4) 0.54080(15) 0.7838(3) 0.0165(10) Uani 1 1 d . . . . .
H35 H 0.572011 0.528423 0.831211 0.020 Uiso 1 1 calc R . . . .
C36 C 0.6295(3) 0.51013(15) 0.7283(3) 0.0148(10) Uani 1 1 d . . . . .
H36 H 0.630162 0.476599 0.736237 0.018 Uiso 1 1 calc R . . . .
C37 C 0.6640(3) 0.52991(14) 0.6605(3) 0.0142(10) Uani 1 1 d . . . . .
C38 C 0.6989(4) 0.50225(14) 0.5960(2) 0.0149(9) Uani 1 1 d . . . . .
C39 C 0.6775(3) 0.45624(14) 0.5724(3) 0.0165(10) Uani 1 1 d . . . . .
C40 C 0.7193(4) 0.45262(15) 0.5006(3) 0.0184(10) Uani 1 1 d . . . . .
C41 C 0.5513(4) 0.72317(16) 0.7830(3) 0.0210(11) Uani 1 1 d . . . . .
H41 H 0.523399 0.702526 0.824139 0.025 Uiso 1 1 calc R . . . .
C42 C 0.6389(4) 0.75523(17) 0.8060(3) 0.0294(12) Uani 1 1 d . . . . .
H42A H 0.700334 0.736527 0.808915 0.035 Uiso 1 1 calc R . . . .
H42B H 0.627025 0.770873 0.855739 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6436(4) 0.79278(17) 0.7400(3) 0.0264(11) Uani 1 1 d . . . . .
H43A H 0.635769 0.825534 0.760262 0.032 Uiso 1 1 calc R . . . .
H43B H 0.706889 0.790683 0.712609 0.032 Uiso 1 1 calc R . . . .
C44 C 0.5569(4) 0.77966(15) 0.6862(3) 0.0206(11) Uani 1 1 d . . . . .
C45 C 0.4797(4) 0.75972(17) 0.7463(3) 0.0251(11) Uani 1 1 d . . . . .
C46 C 0.4427(5) 0.79885(18) 0.8012(3) 0.0397(16) Uani 1 1 d . . . . .
H46A H 0.407745 0.784000 0.843900 0.060 Uiso 1 1 calc GR . . . .
H46B H 0.398246 0.820323 0.773847 0.060 Uiso 1 1 calc GR . . . .
H46C H 0.498643 0.817069 0.820775 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.3895(4) 0.7365(2) 0.7106(3) 0.0313(13) Uani 1 1 d . . . . .
H47A H 0.345494 0.725289 0.750963 0.047 Uiso 1 1 calc GR . . . .
H47B H 0.409904 0.709352 0.679045 0.047 Uiso 1 1 calc GR . . . .
H47C H 0.355203 0.759866 0.678705 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.5227(4) 0.81772(16) 0.6317(3) 0.0249(12) Uani 1 1 d . . . . .
H48A H 0.574989 0.824878 0.595169 0.037 Uiso 1 1 calc GR . . . .
H48B H 0.506082 0.846665 0.660323 0.037 Uiso 1 1 calc GR . . . .
H48C H 0.464612 0.806394 0.604220 0.037 Uiso 1 1 calc GR . . . .
C49 C 0.6806(4) 0.40925(15) 0.4599(3) 0.0190(11) Uani 1 1 d . . . . .
C50 C 0.5727(3) 0.42347(15) 0.4446(3) 0.0201(9) Uani 1 1 d . . . . .
H50A H 0.539847 0.399355 0.412179 0.024 Uiso 1 1 calc R . . . .
H50B H 0.569174 0.454865 0.418818 0.024 Uiso 1 1 calc R . . . .
C51 C 0.5241(3) 0.42578(16) 0.5254(3) 0.0221(10) Uani 1 1 d . . . . .
H51A H 0.497187 0.457941 0.535785 0.027 Uiso 1 1 calc R . . . .
H51B H 0.470878 0.401943 0.530282 0.027 Uiso 1 1 calc R . . . .
C52 C 0.6101(4) 0.41410(15) 0.5798(3) 0.0181(10) Uani 1 1 d . . . . .
H52 H 0.591891 0.404651 0.632962 0.022 Uiso 1 1 calc R . . . .
C53 C 0.6684(4) 0.37614(15) 0.5323(3) 0.0221(10) Uani 1 1 d . . . . .
C54 C 0.6086(4) 0.33087(16) 0.5154(3) 0.0284(12) Uani 1 1 d . . . . .
H54A H 0.596152 0.313665 0.563094 0.043 Uiso 1 1 calc GR . . . .
H54B H 0.645463 0.310323 0.480433 0.043 Uiso 1 1 calc GR . . . .
H54C H 0.546047 0.339774 0.491882 0.043 Uiso 1 1 calc GR . . . .
C55 C 0.7650(4) 0.36106(16) 0.5686(3) 0.0313(12) Uani 1 1 d . . . . .
H55A H 0.751892 0.343979 0.616295 0.047 Uiso 1 1 calc GR . . . .
H55B H 0.804729 0.389418 0.579332 0.047 Uiso 1 1 calc GR . . . .
H55C H 0.800631 0.340075 0.533492 0.047 Uiso 1 1 calc GR . . . .
C56 C 0.7359(4) 0.38985(18) 0.3922(3) 0.0304(13) Uani 1 1 d . . . . .
H56A H 0.727482 0.411352 0.348573 0.046 Uiso 1 1 calc GR . . . .
H56B H 0.710559 0.358172 0.379106 0.046 Uiso 1 1 calc GR . . . .
H56C H 0.805735 0.387426 0.404806 0.046 Uiso 1 1 calc GR . . . .
C57 C 0.6364(4) 0.73426(16) 0.5165(3) 0.0214(11) Uani 1 1 d . . . . .
H57A H 0.577955 0.753293 0.505216 0.032 Uiso 1 1 calc GR . . . .
H57B H 0.643625 0.709133 0.478048 0.032 Uiso 1 1 calc GR . . . .
H57C H 0.694432 0.754886 0.515738 0.032 Uiso 1 1 calc GR . . . .
C58 C 0.8243(4) 0.50428(19) 0.4165(3) 0.0311(14) Uani 1 1 d . . . . .
H58A H 0.809294 0.481158 0.376218 0.047 Uiso 1 1 calc GR . . . .
H58B H 0.894009 0.502294 0.429564 0.047 Uiso 1 1 calc GR . . . .
H58C H 0.809064 0.536538 0.398474 0.047 Uiso 1 1 calc GR . . . .
O100 O 0.6302(7) 0.4854(3) 0.2639(5) 0.057(2) Uani 0.5 1 d D U P . .
C101 C 0.5515(9) 0.4537(5) 0.2437(8) 0.052(3) Uani 0.5 1 d D U P . .
H10A H 0.555491 0.423825 0.273765 0.062 Uiso 0.5 1 calc R . P . .
H10B H 0.554451 0.445559 0.188825 0.062 Uiso 0.5 1 calc R . P . .
C102 C 0.4581(9) 0.4800(5) 0.2617(8) 0.048(3) Uani 0.5 1 d D U P . .
H10C H 0.437680 0.475581 0.315386 0.058 Uiso 0.5 1 calc R . P . .
H10D H 0.403907 0.470698 0.227205 0.058 Uiso 0.5 1 calc R . P . .
C103 C 0.4946(10) 0.5323(5) 0.2458(9) 0.048(3) Uani 0.5 1 d D U P . .
H10E H 0.493861 0.539282 0.190430 0.058 Uiso 0.5 1 calc R . P . .
H10F H 0.452625 0.555842 0.272322 0.058 Uiso 0.5 1 calc R . P . .
C104 C 0.5954(9) 0.5338(4) 0.2757(8) 0.052(3) Uani 0.5 1 d D U P . .
H10G H 0.635956 0.557070 0.247254 0.062 Uiso 0.5 1 calc R . P . .
H10H H 0.596001 0.542305 0.330561 0.062 Uiso 0.5 1 calc R . P . .
O200 O 0.8918(10) 0.5155(5) 1.2355(9) 0.104(3) Uani 0.5 1 d D U P . .
C201 C 0.9850(13) 0.5348(7) 1.2553(14) 0.103(4) Uani 0.5 1 d D U P . .
H20A H 0.990501 0.541521 1.310607 0.123 Uiso 0.5 1 calc R . P . .
H20B H 1.000763 0.563871 1.225741 0.123 Uiso 0.5 1 calc R . P . .
C202 C 1.0454(12) 0.4936(6) 1.2321(13) 0.099(4) Uani 0.5 1 d D U P . .
H20C H 1.105684 0.491500 1.263322 0.118 Uiso 0.5 1 calc R . P . .
H20D H 1.063983 0.495976 1.177599 0.118 Uiso 0.5 1 calc R . P . .
C203 C 0.9737(14) 0.4473(6) 1.2470(12) 0.104(4) Uani 0.5 1 d D U P . .
H20E H 0.997204 0.418258 1.220500 0.124 Uiso 0.5 1 calc R . P . .
H20F H 0.964572 0.440507 1.301993 0.124 Uiso 0.5 1 calc R . P . .
C204 C 0.8891(14) 0.4662(6) 1.2133(12) 0.102(4) Uani 0.5 1 d D U P . .
H20G H 0.829412 0.450285 1.232927 0.122 Uiso 0.5 1 calc R . P . .
H20H H 0.891185 0.462844 1.157104 0.122 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.6189(13) . ?
U1 Cl2 2.6181(11) . ?
U1 Cl3 2.6197(12) . ?
U1 Cl4 2.6040(13) . ?
U1 N1 2.573(4) . ?
U1 N3 2.561(4) . ?
U1 N4 2.552(4) . ?
N1 N2 1.366(5) . ?
N1 C3 1.370(6) . ?
N2 C1 1.324(6) . ?
N2 C28 1.466(6) . ?
N3 C4 1.342(5) . ?
N3 C8 1.358(6) . ?
N4 N5 1.366(5) . ?
N4 C9 1.372(6) . ?
N5 C11 1.335(6) . ?
N5 C29 1.466(6) . ?
C1 C2 1.381(7) . ?
C1 C15 1.508(6) . ?
C2 C3 1.386(6) . ?
C2 C12 1.517(6) . ?
C3 C4 1.454(6) . ?
C4 C5 1.393(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(6) . ?
C8 C9 1.460(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.378(6) . ?
C10 C23 1.515(7) . ?
C11 C20 1.500(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.546(6) . ?
C12 C16 1.569(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.556(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.559(6) . ?
C15 C16 1.581(6) . ?
C15 C19 1.520(6) . ?
C16 C17 1.528(6) . ?
C16 C18 1.510(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.569(6) . ?
C20 C24 1.578(6) . ?
C20 C27 1.523(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.546(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.547(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.568(7) . ?
C24 C25 1.522(6) . ?
C24 C26 1.528(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
U2 Cl5 2.6157(13) . ?
U2 Cl6 2.6167(10) . ?
U2 Cl7 2.6078(12) . ?
U2 Cl8 2.5998(12) . ?
U2 N6 2.574(4) . ?
U2 N8 2.567(4) . ?
U2 N9 2.558(3) . ?
N6 N7 1.361(5) . ?
N6 C32 1.369(6) . ?
N7 C30 1.341(6) . ?
N7 C57 1.459(6) . ?
N8 C33 1.344(6) . ?
N8 C37 1.349(5) . ?
N9 N10 1.377(5) . ?
N9 C38 1.371(6) . ?
N10 C40 1.346(6) . ?
N10 C58 1.455(6) . ?
C30 C31 1.374(6) . ?
C30 C44 1.508(6) . ?
C31 C32 1.390(6) . ?
C31 C41 1.513(6) . ?
C32 C33 1.463(6) . ?
C33 C34 1.384(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C37 C38 1.451(6) . ?
C38 C39 1.386(6) . ?
C39 C40 1.386(7) . ?
C39 C52 1.502(6) . ?
C40 C49 1.505(6) . ?
C41 H41 1.0000 . ?
C41 C42 1.549(7) . ?
C41 C45 1.554(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.564(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.556(7) . ?
C44 C45 1.591(7) . ?
C44 C48 1.506(6) . ?
C45 C46 1.544(6) . ?
C45 C47 1.527(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.548(6) . ?
C49 C53 1.581(6) . ?
C49 C56 1.509(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.567(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.547(7) . ?
C52 H52 1.0000 . ?
C52 C53 1.567(6) . ?
C53 C54 1.537(6) . ?
C53 C55 1.523(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O100 C101 1.439(10) . ?
O100 C104 1.451(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.505(13) . ?
C101 H10F 0.57(2) 2_665 ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.572(14) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.472(14) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O200 C201 1.425(11) . ?
O200 C202 0.90(2) 2_765 ?
O200 H20C 0.53(3) 2_765 ?
O200 C204 1.435(10) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.474(15) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.648(17) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.401(15) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 U1 Cl3 86.48(5) . . ?
Cl2 U1 Cl1 86.81(4) . . ?
Cl2 U1 Cl3 87.32(4) . . ?
Cl4 U1 Cl1 98.28(5) . . ?
Cl4 U1 Cl2 89.20(4) . . ?
Cl4 U1 Cl3 173.94(4) . . ?
N1 U1 Cl1 78.07(9) . . ?
N1 U1 Cl2 161.80(9) . . ?
N1 U1 Cl3 101.62(10) . . ?
N1 U1 Cl4 83.10(10) . . ?
N3 U1 Cl1 128.01(9) . . ?
N3 U1 Cl2 136.30(8) . . ?
N3 U1 Cl3 71.82(9) . . ?
N3 U1 Cl4 107.65(9) . . ?
N3 U1 N1 61.89(12) . . ?
N4 U1 Cl1 166.31(9) . . ?
N4 U1 Cl2 80.21(9) . . ?
N4 U1 Cl3 88.58(9) . . ?
N4 U1 Cl4 85.94(9) . . ?
N4 U1 N1 115.47(12) . . ?
N4 U1 N3 61.84(11) . . ?
N2 N1 U1 135.4(3) . . ?
N2 N1 C3 105.3(3) . . ?
C3 N1 U1 119.3(3) . . ?
N1 N2 C28 121.2(4) . . ?
C1 N2 N1 110.5(4) . . ?
C1 N2 C28 128.2(4) . . ?
C4 N3 U1 119.5(3) . . ?
C4 N3 C8 118.8(4) . . ?
C8 N3 U1 115.5(3) . . ?
N5 N4 U1 135.4(3) . . ?
N5 N4 C9 105.3(4) . . ?
C9 N4 U1 115.5(3) . . ?
N4 N5 C29 120.8(4) . . ?
C11 N5 N4 110.7(4) . . ?
C11 N5 C29 128.1(4) . . ?
N2 C1 C2 109.3(4) . . ?
N2 C1 C15 141.0(5) . . ?
C2 C1 C15 109.7(4) . . ?
C1 C2 C3 104.9(4) . . ?
C1 C2 C12 106.1(4) . . ?
C3 C2 C12 149.0(4) . . ?
N1 C3 C2 110.1(4) . . ?
N1 C3 C4 116.9(4) . . ?
C2 C3 C4 132.7(4) . . ?
N3 C4 C3 113.9(4) . . ?
N3 C4 C5 122.2(4) . . ?
C5 C4 C3 123.9(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(4) . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C7 121.8(4) . . ?
N3 C8 C9 113.9(4) . . ?
C7 C8 C9 124.3(4) . . ?
N4 C9 C8 116.6(4) . . ?
N4 C9 C10 109.8(4) . . ?
C10 C9 C8 133.1(5) . . ?
C9 C10 C23 147.7(5) . . ?
C11 C10 C9 105.7(4) . . ?
C11 C10 C23 106.2(4) . . ?
N5 C11 C10 108.5(4) . . ?
N5 C11 C20 141.4(4) . . ?
C10 C11 C20 110.0(4) . . ?
C2 C12 H12 116.1 . . ?
C2 C12 C13 105.4(4) . . ?
C2 C12 C16 99.4(3) . . ?
C13 C12 H12 116.1 . . ?
C13 C12 C16 101.3(4) . . ?
C16 C12 H12 116.1 . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
C12 C13 C14 103.7(4) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C13 C14 C15 104.4(3) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C1 C15 C14 103.1(4) . . ?
C1 C15 C16 97.7(4) . . ?
C1 C15 C19 118.9(4) . . ?
C14 C15 C16 101.0(3) . . ?
C19 C15 C14 115.5(4) . . ?
C19 C15 C16 117.6(4) . . ?
C12 C16 C15 94.4(3) . . ?
C17 C16 C12 112.6(4) . . ?
C17 C16 C15 113.8(4) . . ?
C18 C16 C12 113.7(4) . . ?
C18 C16 C15 113.6(4) . . ?
C18 C16 C17 108.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 C21 103.1(3) . . ?
C11 C20 C24 97.5(4) . . ?
C11 C20 C27 119.3(4) . . ?
C21 C20 C24 101.0(4) . . ?
C27 C20 C21 115.0(4) . . ?
C27 C20 C24 117.9(4) . . ?
C20 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 109.0 . . ?
C22 C21 C20 104.0(4) . . ?
C22 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C21 C22 C23 104.4(4) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C10 C23 C22 105.0(4) . . ?
C10 C23 H23 116.4 . . ?
C10 C23 C24 99.2(4) . . ?
C22 C23 H23 116.4 . . ?
C22 C23 C24 101.0(4) . . ?
C24 C23 H23 116.4 . . ?
C23 C24 C20 94.6(3) . . ?
C25 C24 C20 114.0(4) . . ?
C25 C24 C23 112.9(4) . . ?
C25 C24 C26 108.6(4) . . ?
C26 C24 C20 113.0(4) . . ?
C26 C24 C23 113.3(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl5 U2 Cl6 86.32(4) . . ?
Cl7 U2 Cl5 86.71(4) . . ?
Cl7 U2 Cl6 88.65(4) . . ?
Cl8 U2 Cl5 96.64(5) . . ?
Cl8 U2 Cl6 93.70(4) . . ?
Cl8 U2 Cl7 176.01(4) . . ?
N6 U2 Cl5 164.40(8) . . ?
N6 U2 Cl6 78.09(8) . . ?
N6 U2 Cl7 93.08(9) . . ?
N6 U2 Cl8 84.27(9) . . ?
N8 U2 Cl5 132.82(8) . . ?
N8 U2 Cl6 131.78(8) . . ?
N8 U2 Cl7 70.52(9) . . ?
N8 U2 Cl8 105.55(9) . . ?
N8 U2 N6 60.95(11) . . ?
N9 U2 Cl5 80.63(9) . . ?
N9 U2 Cl6 165.70(9) . . ?
N9 U2 Cl7 96.37(9) . . ?
N9 U2 Cl8 82.10(9) . . ?
N9 U2 N6 114.85(12) . . ?
N9 U2 N8 62.43(11) . . ?
N7 N6 U2 131.6(3) . . ?
N7 N6 C32 105.5(3) . . ?
C32 N6 U2 112.5(3) . . ?
N6 N7 C57 121.1(4) . . ?
C30 N7 N6 110.2(4) . . ?
C30 N7 C57 128.4(4) . . ?
C33 N8 U2 116.0(3) . . ?
C33 N8 C37 119.4(4) . . ?
C37 N8 U2 119.8(3) . . ?
N10 N9 U2 134.0(3) . . ?
C38 N9 U2 120.1(3) . . ?
C38 N9 N10 105.2(3) . . ?
N9 N10 C58 122.4(4) . . ?
C40 N10 N9 109.8(4) . . ?
C40 N10 C58 127.7(4) . . ?
N7 C30 C31 109.2(4) . . ?
N7 C30 C44 139.9(4) . . ?
C31 C30 C44 110.7(4) . . ?
C30 C31 C32 104.8(4) . . ?
C30 C31 C41 105.9(4) . . ?
C32 C31 C41 149.0(4) . . ?
N6 C32 C31 110.3(4) . . ?
N6 C32 C33 116.2(4) . . ?
C31 C32 C33 133.2(4) . . ?
N8 C33 C32 113.6(4) . . ?
N8 C33 C34 121.9(4) . . ?
C34 C33 C32 124.4(4) . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.5(4) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 118.0(4) . . ?
C37 C36 H36 121.0 . . ?
N8 C37 C36 122.0(4) . . ?
N8 C37 C38 113.7(4) . . ?
C36 C37 C38 124.3(4) . . ?
N9 C38 C37 117.3(4) . . ?
N9 C38 C39 111.0(4) . . ?
C39 C38 C37 131.3(4) . . ?
C38 C39 C40 104.6(4) . . ?
C38 C39 C52 146.6(5) . . ?
C40 C39 C52 105.8(4) . . ?
N10 C40 C39 109.3(4) . . ?
N10 C40 C49 138.7(4) . . ?
C39 C40 C49 110.2(4) . . ?
C31 C41 H41 116.2 . . ?
C31 C41 C42 104.5(4) . . ?
C31 C41 C45 99.4(4) . . ?
C42 C41 H41 116.2 . . ?
C42 C41 C45 102.1(4) . . ?
C45 C41 H41 116.2 . . ?
C41 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C41 C42 C43 103.3(4) . . ?
H42A C42 H42B 109.1 . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 C42 104.9(4) . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C30 C44 C43 101.7(4) . . ?
C30 C44 C45 96.8(3) . . ?
C43 C44 C45 100.6(4) . . ?
C48 C44 C30 119.6(4) . . ?
C48 C44 C43 116.9(4) . . ?
C48 C44 C45 117.6(4) . . ?
C41 C45 C44 95.1(4) . . ?
C46 C45 C41 114.6(4) . . ?
C46 C45 C44 112.3(4) . . ?
C47 C45 C41 113.2(4) . . ?
C47 C45 C44 114.3(4) . . ?
C47 C45 C46 107.2(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 C50 102.0(4) . . ?
C40 C49 C53 97.5(4) . . ?
C40 C49 C56 119.2(4) . . ?
C50 C49 C53 101.0(4) . . ?
C56 C49 C50 115.6(4) . . ?
C56 C49 C53 118.2(4) . . ?
C49 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
C49 C50 C51 104.8(4) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
C50 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 C50 103.1(4) . . ?
C52 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C39 C52 C51 104.2(3) . . ?
C39 C52 H52 116.2 . . ?
C39 C52 C53 100.2(4) . . ?
C51 C52 H52 116.2 . . ?
C51 C52 C53 101.6(4) . . ?
C53 C52 H52 116.2 . . ?
C52 C53 C49 94.7(3) . . ?
C54 C53 C49 112.6(4) . . ?
C54 C53 C52 113.2(4) . . ?
C55 C53 C49 114.0(4) . . ?
C55 C53 C52 113.9(4) . . ?
C55 C53 C54 108.1(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 H56A 109.5 . . ?
C49 C56 H56B 109.5 . . ?
C49 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N10 C58 H58A 109.5 . . ?
N10 C58 H58B 109.5 . . ?
N10 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C101 O100 H10D 100.0(9) . 2_665 ?
C101 O100 C104 111.7(9) . . ?
O100 C101 H10A 110.5 . . ?
O100 C101 H10B 110.5 . . ?
O100 C101 C102 106.1(10) . . ?
O100 C101 H10F 98(2) . 2_665 ?
H10A C101 H10B 108.7 . . ?
H10B C101 H10F 138.7 . 2_665 ?
C102 C101 H10A 110.5 . . ?
C102 C101 H10B 110.5 . . ?
C102 C101 H10F 87.9(18) . 2_665 ?
C101 C102 C101 120.4(10) . 2_665 ?
C101 C102 H10C 105.2 2_665 . ?
C101 C102 H10C 112.0 . . ?
C101 C102 H10D 112.0 . . ?
C101 C102 H10D 96.1 2_665 . ?
C101 C102 C103 98.7(11) . . ?
H10C C102 H10D 109.7 . . ?
C103 C102 H10C 112.0 . . ?
C103 C102 H10D 112.0 . . ?
C102 C103 H10C 85.2(12) . 2_665 ?
C102 C103 H10D 107.1(12) . 2_665 ?
C102 C103 H10E 110.7 . . ?
C102 C103 H10F 110.7 . . ?
H10C C103 H10D 65.9 2_665 2_665 ?
H10E C103 H10C 143.9 . 2_665 ?
H10E C103 H10D 78.3 . 2_665 ?
H10E C103 H10F 108.8 . . ?
H10F C103 H10C 94.0 . 2_665 ?
H10F C103 H10D 135.2 . 2_665 ?
C104 C103 C102 105.0(11) . . ?
C104 C103 H10E 110.7 . . ?
C104 C103 H10F 110.7 . . ?
O100 C104 H10C 90.1(14) . 2_665 ?
O100 C104 H10D 73.6(12) . 2_665 ?
O100 C104 C103 103.1(10) . . ?
O100 C104 H10G 111.1 . . ?
O100 C104 H10H 111.1 . . ?
H10C C104 H10D 138.7 2_665 2_665 ?
C103 C104 H10C 78.0(12) . 2_665 ?
C103 C104 H10D 69.7(12) . 2_665 ?
C103 C104 H10G 111.1 . . ?
C103 C104 H10H 111.1 . . ?
H10G C104 H10C 153.2 . 2_665 ?
H10G C104 H10D 65.9 . 2_665 ?
H10G C104 H10H 109.1 . . ?
H10H C104 H10C 45.7 . 2_665 ?
H10H C104 H10D 174.4 . 2_665 ?
C201 O200 H20C 82(3) . 2_765 ?
C201 O200 C204 117.1(15) . . ?
C202 O200 H20C 84(3) 2_765 2_765 ?
C202 O200 C204 74.5(18) 2_765 . ?
C204 O200 H20C 84(3) . 2_765 ?
O200 C201 H20A 112.2 . . ?
O200 C201 H20B 112.2 . . ?
O200 C201 C202 97.7(14) . . ?
H20A C201 H20B 109.8 . . ?
H20A C201 H20C 93.8 . 2_765 ?
H20B C201 H20C 130.9 . 2_765 ?
C202 C201 H20A 112.2 . . ?
C202 C201 H20B 112.2 . . ?
C202 C201 H20C 96.1(16) . 2_765 ?
C201 C202 H20C 111.0 . . ?
C201 C202 H20D 111.0 . . ?
C201 C202 C203 103.9(13) . . ?
H20C C202 H20D 109.0 . . ?
C203 C202 H20C 111.0 . . ?
C203 C202 H20D 111.0 . . ?
C202 C203 H20B 88(3) . 2_765 ?
C202 C203 H20E 112.3 . . ?
C202 C203 H20F 112.3 . . ?
H20E C203 H20F 109.9 . . ?
H20F C203 H20B 125.4 . 2_765 ?
C204 C203 H20B 115(4) . 2_765 ?
C204 C203 C202 97.1(12) . . ?
C204 C203 H20E 112.3 . . ?
C204 C203 H20F 112.3 . . ?
O200 C204 H20G 111.1 . . ?
O200 C204 H20H 111.1 . . ?
C203 C204 O200 103.2(14) . . ?
C203 C204 H20C 90.8(16) . 2_765 ?
C203 C204 H20G 111.1 . . ?
C203 C204 H20H 111.1 . . ?
H20G C204 H20C 101.2 . 2_765 ?
H20G C204 H20H 109.1 . . ?
H20H C204 H20C 131.7 . 2_765 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 N2 C1 -179.0(3) . . . . ?
U1 N1 N2 C28 -1.8(7) . . . . ?
U1 N1 C3 C2 178.9(3) . . . . ?
U1 N1 C3 C4 -6.8(6) . . . . ?
U1 N3 C4 C3 33.0(5) . . . . ?
U1 N3 C4 C5 -147.7(4) . . . . ?
U1 N3 C8 C7 147.4(4) . . . . ?
U1 N3 C8 C9 -35.4(5) . . . . ?
U1 N4 N5 C11 155.5(3) . . . . ?
U1 N4 N5 C29 -31.4(6) . . . . ?
U1 N4 C9 C8 26.8(5) . . . . ?
U1 N4 C9 C10 -159.8(3) . . . . ?
N1 N2 C1 C2 0.1(6) . . . . ?
N1 N2 C1 C15 -178.0(6) . . . . ?
N1 C3 C4 N3 -16.6(6) . . . . ?
N1 C3 C4 C5 164.1(5) . . . . ?
N2 N1 C3 C2 -0.6(5) . . . . ?
N2 N1 C3 C4 173.7(4) . . . . ?
N2 C1 C2 C3 -0.5(6) . . . . ?
N2 C1 C2 C12 -178.7(4) . . . . ?
N2 C1 C15 C14 -112.5(7) . . . . ?
N2 C1 C15 C16 144.2(7) . . . . ?
N2 C1 C15 C19 16.7(10) . . . . ?
N3 C4 C5 C6 0.6(7) . . . . ?
N3 C8 C9 N4 5.6(6) . . . . ?
N3 C8 C9 C10 -165.9(5) . . . . ?
N4 N5 C11 C10 -1.4(6) . . . . ?
N4 N5 C11 C20 172.3(6) . . . . ?
N4 C9 C10 C11 -2.3(6) . . . . ?
N4 C9 C10 C23 -171.9(7) . . . . ?
N5 N4 C9 C8 -171.9(4) . . . . ?
N5 N4 C9 C10 1.5(5) . . . . ?
N5 C11 C20 C21 -104.8(7) . . . . ?
N5 C11 C20 C24 152.1(6) . . . . ?
N5 C11 C20 C27 24.2(9) . . . . ?
C1 C2 C3 N1 0.7(5) . . . . ?
C1 C2 C3 C4 -172.4(5) . . . . ?
C1 C2 C12 C13 -70.3(5) . . . . ?
C1 C2 C12 C16 34.3(5) . . . . ?
C1 C15 C16 C12 51.2(4) . . . . ?
C1 C15 C16 C17 168.2(4) . . . . ?
C1 C15 C16 C18 -67.0(5) . . . . ?
C2 C1 C15 C14 69.3(5) . . . . ?
C2 C1 C15 C16 -33.9(5) . . . . ?
C2 C1 C15 C19 -161.4(5) . . . . ?
C2 C3 C4 N3 156.1(5) . . . . ?
C2 C3 C4 C5 -23.2(9) . . . . ?
C2 C12 C13 C14 66.3(4) . . . . ?
C2 C12 C16 C15 -52.3(4) . . . . ?
C2 C12 C16 C17 -170.3(4) . . . . ?
C2 C12 C16 C18 65.9(4) . . . . ?
C3 N1 N2 C1 0.3(6) . . . . ?
C3 N1 N2 C28 177.6(5) . . . . ?
C3 C2 C12 C13 113.1(8) . . . . ?
C3 C2 C12 C16 -142.3(8) . . . . ?
C3 C4 C5 C6 179.9(5) . . . . ?
C4 N3 C8 C7 -4.7(7) . . . . ?
C4 N3 C8 C9 172.4(4) . . . . ?
C4 C5 C6 C7 -3.4(7) . . . . ?
C5 C6 C7 C8 2.1(7) . . . . ?
C6 C7 C8 N3 2.0(7) . . . . ?
C6 C7 C8 C9 -174.8(4) . . . . ?
C7 C8 C9 N4 -177.3(4) . . . . ?
C7 C8 C9 C10 11.2(9) . . . . ?
C8 N3 C4 C3 -176.0(4) . . . . ?
C8 N3 C4 C5 3.4(7) . . . . ?
C8 C9 C10 C11 169.6(5) . . . . ?
C8 C9 C10 C23 0.0(12) . . . . ?
C9 N4 N5 C11 -0.1(5) . . . . ?
C9 N4 N5 C29 173.0(4) . . . . ?
C9 C10 C11 N5 2.2(6) . . . . ?
C9 C10 C11 C20 -173.6(4) . . . . ?
C9 C10 C23 C22 99.3(9) . . . . ?
C9 C10 C23 C24 -156.6(8) . . . . ?
C10 C11 C20 C21 68.8(5) . . . . ?
C10 C11 C20 C24 -34.3(5) . . . . ?
C10 C11 C20 C27 -162.2(5) . . . . ?
C10 C23 C24 C20 -51.9(4) . . . . ?
C10 C23 C24 C25 -170.5(4) . . . . ?
C10 C23 C24 C26 65.6(5) . . . . ?
C11 C10 C23 C22 -70.4(5) . . . . ?
C11 C10 C23 C24 33.7(5) . . . . ?
C11 C20 C21 C22 -67.7(5) . . . . ?
C11 C20 C24 C23 51.3(4) . . . . ?
C11 C20 C24 C25 169.0(4) . . . . ?
C11 C20 C24 C26 -66.3(5) . . . . ?
C12 C2 C3 N1 177.4(7) . . . . ?
C12 C2 C3 C4 4.3(12) . . . . ?
C12 C13 C14 C15 2.2(4) . . . . ?
C13 C12 C16 C15 55.7(4) . . . . ?
C13 C12 C16 C17 -62.3(5) . . . . ?
C13 C12 C16 C18 173.8(4) . . . . ?
C13 C14 C15 C1 -67.7(4) . . . . ?
C13 C14 C15 C16 32.9(4) . . . . ?
C13 C14 C15 C19 161.0(4) . . . . ?
C14 C15 C16 C12 -53.8(4) . . . . ?
C14 C15 C16 C17 63.2(4) . . . . ?
C14 C15 C16 C18 -172.0(4) . . . . ?
C15 C1 C2 C3 178.3(4) . . . . ?
C15 C1 C2 C12 0.0(5) . . . . ?
C16 C12 C13 C14 -36.9(4) . . . . ?
C19 C15 C16 C12 179.6(4) . . . . ?
C19 C15 C16 C17 -63.4(5) . . . . ?
C19 C15 C16 C18 61.3(5) . . . . ?
C20 C21 C22 C23 2.2(5) . . . . ?
C21 C20 C24 C23 -53.7(4) . . . . ?
C21 C20 C24 C25 64.0(5) . . . . ?
C21 C20 C24 C26 -171.4(4) . . . . ?
C21 C22 C23 C10 66.0(4) . . . . ?
C21 C22 C23 C24 -36.7(5) . . . . ?
C22 C23 C24 C20 55.4(4) . . . . ?
C22 C23 C24 C25 -63.2(5) . . . . ?
C22 C23 C24 C26 172.9(4) . . . . ?
C23 C10 C11 N5 176.5(4) . . . . ?
C23 C10 C11 C20 0.7(5) . . . . ?
C24 C20 C21 C22 32.8(4) . . . . ?
C27 C20 C21 C22 160.8(4) . . . . ?
C27 C20 C24 C23 -179.8(4) . . . . ?
C27 C20 C24 C25 -62.1(6) . . . . ?
C27 C20 C24 C26 62.6(6) . . . . ?
C28 N2 C1 C2 -176.9(5) . . . . ?
C28 N2 C1 C15 5.0(11) . . . . ?
C29 N5 C11 C10 -173.7(5) . . . . ?
C29 N5 C11 C20 -0.1(10) . . . . ?
U2 N6 N7 C30 -140.2(3) . . . . ?
U2 N6 N7 C57 44.9(6) . . . . ?
U2 N6 C32 C31 148.2(3) . . . . ?
U2 N6 C32 C33 -37.8(5) . . . . ?
U2 N8 C33 C32 31.5(5) . . . . ?
U2 N8 C33 C34 -152.3(4) . . . . ?
U2 N8 C37 C36 151.4(4) . . . . ?
U2 N8 C37 C38 -30.6(5) . . . . ?
U2 N9 N10 C40 -170.3(3) . . . . ?
U2 N9 N10 C58 12.9(7) . . . . ?
U2 N9 C38 C37 -0.1(6) . . . . ?
U2 N9 C38 C39 173.4(3) . . . . ?
N6 N7 C30 C31 0.0(6) . . . . ?
N6 N7 C30 C44 174.6(6) . . . . ?
N6 C32 C33 N8 4.8(6) . . . . ?
N6 C32 C33 C34 -171.3(4) . . . . ?
N7 N6 C32 C31 -1.1(5) . . . . ?
N7 N6 C32 C33 173.0(4) . . . . ?
N7 C30 C31 C32 -0.6(6) . . . . ?
N7 C30 C31 C41 175.2(4) . . . . ?
N7 C30 C44 C43 -104.5(7) . . . . ?
N7 C30 C44 C45 153.2(6) . . . . ?
N7 C30 C44 C48 26.1(9) . . . . ?
N8 C33 C34 C35 -0.7(7) . . . . ?
N8 C37 C38 N9 19.7(6) . . . . ?
N8 C37 C38 C39 -152.1(5) . . . . ?
N9 N10 C40 C39 -0.8(6) . . . . ?
N9 N10 C40 C49 161.5(6) . . . . ?
N9 C38 C39 C40 -2.4(5) . . . . ?
N9 C38 C39 C52 -157.7(7) . . . . ?
N10 N9 C38 C37 -171.5(4) . . . . ?
N10 N9 C38 C39 2.0(5) . . . . ?
N10 C40 C49 C50 -92.8(7) . . . . ?
N10 C40 C49 C53 164.2(6) . . . . ?
N10 C40 C49 C56 35.8(9) . . . . ?
C30 C31 C32 N6 1.0(6) . . . . ?
C30 C31 C32 C33 -171.6(5) . . . . ?
C30 C31 C41 C42 -70.1(5) . . . . ?
C30 C31 C41 C45 35.1(5) . . . . ?
C30 C44 C45 C41 50.3(4) . . . . ?
C30 C44 C45 C46 169.5(4) . . . . ?
C30 C44 C45 C47 -68.1(5) . . . . ?
C31 C30 C44 C43 70.1(5) . . . . ?
C31 C30 C44 C45 -32.3(5) . . . . ?
C31 C30 C44 C48 -159.4(5) . . . . ?
C31 C32 C33 N8 177.2(5) . . . . ?
C31 C32 C33 C34 1.1(9) . . . . ?
C31 C41 C42 C43 67.3(5) . . . . ?
C31 C41 C45 C44 -52.3(4) . . . . ?
C31 C41 C45 C46 -169.8(4) . . . . ?
C31 C41 C45 C47 66.9(5) . . . . ?
C32 N6 N7 C30 0.7(5) . . . . ?
C32 N6 N7 C57 -174.2(4) . . . . ?
C32 C31 C41 C42 102.1(9) . . . . ?
C32 C31 C41 C45 -152.7(8) . . . . ?
C32 C33 C34 C35 175.1(4) . . . . ?
C33 N8 C37 C36 -3.1(7) . . . . ?
C33 N8 C37 C38 174.9(4) . . . . ?
C33 C34 C35 C36 -1.8(7) . . . . ?
C34 C35 C36 C37 1.8(7) . . . . ?
C35 C36 C37 N8 0.7(7) . . . . ?
C35 C36 C37 C38 -177.1(5) . . . . ?
C36 C37 C38 N9 -162.3(5) . . . . ?
C36 C37 C38 C39 25.8(8) . . . . ?
C37 N8 C33 C32 -173.1(4) . . . . ?
C37 N8 C33 C34 3.1(7) . . . . ?
C37 C38 C39 C40 169.8(5) . . . . ?
C37 C38 C39 C52 14.5(11) . . . . ?
C38 N9 N10 C40 -0.7(5) . . . . ?
C38 N9 N10 C58 -177.5(4) . . . . ?
C38 C39 C40 N10 1.9(5) . . . . ?
C38 C39 C40 C49 -165.7(4) . . . . ?
C38 C39 C52 C51 83.9(8) . . . . ?
C38 C39 C52 C53 -171.3(7) . . . . ?
C39 C40 C49 C50 69.4(5) . . . . ?
C39 C40 C49 C53 -33.6(5) . . . . ?
C39 C40 C49 C56 -162.0(4) . . . . ?
C39 C52 C53 C49 -51.6(4) . . . . ?
C39 C52 C53 C54 -168.7(4) . . . . ?
C39 C52 C53 C55 67.3(5) . . . . ?
C40 C39 C52 C51 -71.3(4) . . . . ?
C40 C39 C52 C53 33.5(5) . . . . ?
C40 C49 C50 C51 -67.2(4) . . . . ?
C40 C49 C53 C52 50.2(4) . . . . ?
C40 C49 C53 C54 167.7(4) . . . . ?
C40 C49 C53 C55 -68.6(5) . . . . ?
C41 C31 C32 N6 -171.2(7) . . . . ?
C41 C31 C32 C33 16.1(12) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C42 C41 C45 C44 54.8(4) . . . . ?
C42 C41 C45 C46 -62.6(5) . . . . ?
C42 C41 C45 C47 174.0(4) . . . . ?
C42 C43 C44 C30 -66.7(5) . . . . ?
C42 C43 C44 C45 32.6(5) . . . . ?
C42 C43 C44 C48 161.2(4) . . . . ?
C43 C44 C45 C41 -53.1(4) . . . . ?
C43 C44 C45 C46 66.2(5) . . . . ?
C43 C44 C45 C47 -171.4(4) . . . . ?
C44 C30 C31 C32 -176.9(4) . . . . ?
C44 C30 C31 C41 -1.0(5) . . . . ?
C45 C41 C42 C43 -35.9(5) . . . . ?
C48 C44 C45 C41 178.8(4) . . . . ?
C48 C44 C45 C46 -62.0(6) . . . . ?
C48 C44 C45 C47 60.4(5) . . . . ?
C49 C50 C51 C52 1.7(4) . . . . ?
C50 C49 C53 C52 -53.7(4) . . . . ?
C50 C49 C53 C54 63.8(5) . . . . ?
C50 C49 C53 C55 -172.5(4) . . . . ?
C50 C51 C52 C39 67.5(4) . . . . ?
C50 C51 C52 C53 -36.3(4) . . . . ?
C51 C52 C53 C49 55.3(4) . . . . ?
C51 C52 C53 C54 -61.7(5) . . . . ?
C51 C52 C53 C55 174.2(4) . . . . ?
C52 C39 C40 N10 168.1(4) . . . . ?
C52 C39 C40 C49 0.4(5) . . . . ?
C53 C49 C50 C51 33.0(4) . . . . ?
C56 C49 C50 C51 161.9(4) . . . . ?
C56 C49 C53 C52 179.2(4) . . . . ?
C56 C49 C53 C54 -63.3(6) . . . . ?
C56 C49 C53 C55 60.4(5) . . . . ?
C57 N7 C30 C31 174.4(5) . . . . ?
C57 N7 C30 C44 -11.0(10) . . . . ?
C58 N10 C40 C39 175.8(5) . . . . ?
C58 N10 C40 C49 -21.9(10) . . . . ?
O100 C101 C102 C101 37.7(18) . . . 2_665 ?
O100 C101 C102 C103 31.3(13) . . . . ?
C101 O100 C104 C103 -11.7(15) . . . . ?
C101 C102 C103 C104 -39.1(14) . . . . ?
C101 C102 C103 C104 155(3) 2_665 . . . ?
C102 C103 C104 O100 31.6(15) . . . . ?
C104 O100 C101 C102 -14.0(15) . . . . ?
O200 C201 C202 C203 -31.2(19) . . . . ?
C201 O200 C204 C203 23(3) . . . . ?
C201 C202 C203 C204 46.0(18) . . . . ?
C202 O200 C201 C202 -2.9(19) 2_765 . . . ?
C202 O200 C204 C203 31(2) 2_765 . . . ?
C202 C203 C204 O200 -38.2(19) . . . . ?
C204 O200 C201 C202 8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END OF ALL DATA

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethylether, tetrahydrofuran'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
