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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_hsl1318

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Cl6 N8 U2, 4(C5 H5 N)'
_chemical_formula_sum            'C60 H60 Cl6 N12 U2'
_chemical_formula_weight         1637.96

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4942(9)
_cell_length_b                   15.9632(12)
_cell_length_c                   16.1661(12)
_cell_angle_alpha                87.833(4)
_cell_angle_beta                 89.498(4)
_cell_angle_gamma                76.857(4)
_cell_volume                     3137.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4959
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.62

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    5.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            115576
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.00
_reflns_number_total             13688
_reflns_number_gt                10886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0807P)²+4.9823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13688
_refine_ls_number_parameters     776
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.84058(2) 0.106191(19) 0.027691(17) 0.01528(10) Uani 1 1 d . . .
Cl1 Cl 0.67403(17) 0.24351(14) 0.06980(12) 0.0226(4) Uani 1 1 d . . .
Cl2 Cl 0.76096(16) -0.02234(14) 0.10500(12) 0.0216(4) Uani 1 1 d . . .
Cl3 Cl 1.04787(15) 0.00350(13) 0.09643(11) 0.0187(4) Uani 1 1 d . . .
N1 N 0.9719(6) 0.2136(5) 0.0300(4) 0.0217(16) Uani 1 1 d . . .
N2 N 0.8531(6) 0.1364(5) 0.1935(4) 0.0209(16) Uani 1 1 d . . .
N3 N 0.6764(5) 0.0861(5) -0.0709(4) 0.0191(15) Uani 1 1 d . . .
N4 N 0.8188(6) 0.2119(5) -0.1141(4) 0.0221(16) Uani 1 1 d . . .
C1 C 0.9395(9) 0.2944(7) 0.0547(6) 0.034(2) Uani 1 1 d . . .
H1A H 0.8724 0.3089 0.0845 0.040 Uiso 1 1 calc R . .
C2 C 0.9975(9) 0.3603(7) 0.0398(6) 0.034(2) Uani 1 1 d . . .
H2A H 0.9695 0.4176 0.0564 0.041 Uiso 1 1 calc R . .
C3 C 1.0985(10) 0.3357(8) -0.0007(6) 0.043(3) Uani 1 1 d . . .
H3A H 1.1434 0.3759 -0.0092 0.051 Uiso 1 1 calc R . .
C4 C 1.1335(8) 0.2531(7) -0.0285(6) 0.030(2) Uani 1 1 d . . .
H4A H 1.1995 0.2365 -0.0594 0.036 Uiso 1 1 calc R . .
C5 C 1.0685(8) 0.1958(7) -0.0095(5) 0.029(2) Uani 1 1 d . . .
H5A H 1.0949 0.1382 -0.0260 0.035 Uiso 1 1 calc R . .
C6 C 0.9396(7) 0.1574(6) 0.2296(5) 0.026(2) Uani 1 1 d . . .
H6A H 1.0020 0.1605 0.1966 0.032 Uiso 1 1 calc R . .
C7 C 0.9415(8) 0.1747(6) 0.3125(5) 0.025(2) Uani 1 1 d . . .
H7A H 1.0035 0.1903 0.3357 0.030 Uiso 1 1 calc R . .
C8 C 0.8525(8) 0.1690(6) 0.3607(5) 0.031(2) Uani 1 1 d . . .
H8A H 0.8525 0.1794 0.4182 0.037 Uiso 1 1 calc R . .
C9 C 0.7643(8) 0.1483(6) 0.3251(5) 0.028(2) Uani 1 1 d . . .
H9A H 0.7011 0.1452 0.3572 0.034 Uiso 1 1 calc R . .
C10 C 0.7676(7) 0.1318(6) 0.2414(5) 0.025(2) Uani 1 1 d . . .
H10A H 0.7060 0.1165 0.2172 0.030 Uiso 1 1 calc R . .
C11 C 0.5759(7) 0.0893(6) -0.0364(5) 0.0220(19) Uani 1 1 d . . .
H11A H 0.5677 0.0980 0.0213 0.026 Uiso 1 1 calc R . .
C12 C 0.4872(7) 0.0809(6) -0.0796(5) 0.0244(19) Uani 1 1 d . . .
H12A H 0.4185 0.0852 -0.0525 0.029 Uiso 1 1 calc R . .
C13 C 0.4962(7) 0.0661(6) -0.1631(5) 0.0240(19) Uani 1 1 d . . .
H13A H 0.4352 0.0581 -0.1940 0.029 Uiso 1 1 calc R . .
C14 C 0.5974(7) 0.0632(6) -0.2004(5) 0.0228(19) Uani 1 1 d . . .
H14A H 0.6073 0.0543 -0.2580 0.027 Uiso 1 1 calc R . .
C15 C 0.6826(7) 0.0735(6) -0.1521(5) 0.0244(19) Uani 1 1 d . . .
H15A H 0.7514 0.0715 -0.1783 0.029 Uiso 1 1 calc R . .
C16 C 0.7225(8) 0.2675(6) -0.1337(5) 0.028(2) Uani 1 1 d . . .
H16A H 0.6632 0.2701 -0.0960 0.034 Uiso 1 1 calc R . .
C17 C 0.7034(9) 0.3203(7) -0.2031(6) 0.035(2) Uani 1 1 d . . .
H17A H 0.6334 0.3575 -0.2132 0.042 Uiso 1 1 calc R . .
C18 C 0.7890(10) 0.3179(7) -0.2582(6) 0.041(3) Uani 1 1 d . . .
H18A H 0.7785 0.3530 -0.3075 0.050 Uiso 1 1 calc R . .
C19 C 0.8893(9) 0.2643(7) -0.2411(6) 0.037(2) Uani 1 1 d . . .
H19A H 0.9501 0.2629 -0.2771 0.045 Uiso 1 1 calc R . .
C20 C 0.8995(8) 0.2126(6) -0.1700(5) 0.024(2) Uani 1 1 d . . .
H20A H 0.9687 0.1745 -0.1596 0.029 Uiso 1 1 calc R . .
U2 U 0.34026(2) 0.106985(19) 0.467148(17) 0.01564(10) Uani 1 1 d . . .
Cl4 Cl 0.17092(17) 0.24368(14) 0.41819(12) 0.0227(4) Uani 1 1 d . . .
Cl5 Cl 0.26489(17) -0.02338(15) 0.39921(12) 0.0244(5) Uani 1 1 d . . .
Cl6 Cl 0.54997(16) 0.00744(13) 0.40381(11) 0.0193(4) Uani 1 1 d . . .
N5 N 0.4710(6) 0.2197(5) 0.4618(4) 0.0272(18) Uani 1 1 d . . .
N6 N 0.3517(6) 0.1392(5) 0.2996(4) 0.0210(16) Uani 1 1 d . . .
N7 N 0.1742(5) 0.0847(5) 0.5676(4) 0.0188(15) Uani 1 1 d . . .
N8 N 0.3198(6) 0.2076(4) 0.6032(4) 0.0191(15) Uani 1 1 d . . .
C21 C 0.4246(10) 0.3056(8) 0.4575(7) 0.043(3) Uani 1 1 d . . .
H21A H 0.3533 0.3242 0.4340 0.051 Uiso 1 1 calc R . .
C22 C 0.4768(11) 0.3682(7) 0.4862(7) 0.045(3) Uani 1 1 d . . .
H22A H 0.4426 0.4277 0.4810 0.054 Uiso 1 1 calc R . .
C23 C 0.5798(10) 0.3407(8) 0.5222(7) 0.045(3) Uani 1 1 d . . .
H23A H 0.6160 0.3809 0.5447 0.055 Uiso 1 1 calc R . .
C24 C 0.6280(9) 0.2554(8) 0.5247(6) 0.040(3) Uani 1 1 d . . .
H24A H 0.7002 0.2347 0.5459 0.048 Uiso 1 1 calc R . .
C25 C 0.5682(8) 0.1992(7) 0.4952(6) 0.029(2) Uani 1 1 d . . .
H25A H 0.6019 0.1395 0.5000 0.035 Uiso 1 1 calc R . .
C26 C 0.4376(8) 0.1604(6) 0.2620(5) 0.025(2) Uani 1 1 d . . .
H26A H 0.5000 0.1623 0.2944 0.031 Uiso 1 1 calc R . .
C27 C 0.4404(8) 0.1799(7) 0.1779(6) 0.033(2) Uani 1 1 d . . .
H27A H 0.5021 0.1968 0.1535 0.040 Uiso 1 1 calc R . .
C28 C 0.3525(8) 0.1743(7) 0.1308(5) 0.031(2) Uani 1 1 d . . .
H28A H 0.3517 0.1878 0.0730 0.038 Uiso 1 1 calc R . .
C29 C 0.2649(8) 0.1490(7) 0.1676(6) 0.033(2) Uani 1 1 d . . .
H29A H 0.2039 0.1430 0.1356 0.039 Uiso 1 1 calc R . .
C30 C 0.2671(7) 0.1324(6) 0.2522(5) 0.0210(18) Uani 1 1 d . . .
H30A H 0.2062 0.1154 0.2777 0.025 Uiso 1 1 calc R . .
C31 C 0.0759(7) 0.0884(6) 0.5330(5) 0.0212(18) Uani 1 1 d . . .
H31A H 0.0689 0.0978 0.4747 0.025 Uiso 1 1 calc R . .
C32 C -0.0141(7) 0.0794(6) 0.5770(5) 0.0235(19) Uani 1 1 d . . .
H32A H -0.0815 0.0812 0.5494 0.028 Uiso 1 1 calc R . .
C33 C -0.0072(7) 0.0676(5) 0.6623(5) 0.0212(18) Uani 1 1 d . . .
H33A H -0.0694 0.0614 0.6942 0.025 Uiso 1 1 calc R . .
C34 C 0.0934(7) 0.0651(6) 0.6999(5) 0.0222(19) Uani 1 1 d . . .
H34A H 0.1019 0.0577 0.7583 0.027 Uiso 1 1 calc R . .
C35 C 0.1795(7) 0.0738(6) 0.6501(5) 0.0221(19) Uani 1 1 d . . .
H35A H 0.2480 0.0719 0.6759 0.027 Uiso 1 1 calc R . .
C36 C 0.2266(8) 0.2657(6) 0.6179(5) 0.028(2) Uani 1 1 d . . .
H36A H 0.1683 0.2722 0.5791 0.033 Uiso 1 1 calc R . .
C37 C 0.2102(9) 0.3160(7) 0.6851(5) 0.033(2) Uani 1 1 d . . .
H37A H 0.1408 0.3536 0.6944 0.039 Uiso 1 1 calc R . .
C38 C 0.2961(10) 0.3116(7) 0.7395(6) 0.043(3) Uani 1 1 d . . .
H38A H 0.2880 0.3477 0.7856 0.052 Uiso 1 1 calc R . .
C39 C 0.3945(9) 0.2532(7) 0.7250(6) 0.036(2) Uani 1 1 d . . .
H39A H 0.4553 0.2475 0.7612 0.043 Uiso 1 1 calc R . .
C40 C 0.4010(8) 0.2041(6) 0.6569(5) 0.026(2) Uani 1 1 d . . .
H40A H 0.4686 0.1644 0.6471 0.032 Uiso 1 1 calc R . .
N9 N -0.0658(8) 0.4666(8) 0.2296(6) 0.051(3) Uani 1 1 d . . .
C41 C 0.0089(12) 0.3960(8) 0.2530(6) 0.049(3) Uani 1 1 d . . .
H41A H -0.0150 0.3516 0.2836 0.058 Uiso 1 1 calc R . .
C42 C 0.1160(12) 0.3847(9) 0.2355(7) 0.059(4) Uani 1 1 d . . .
H42A H 0.1669 0.3340 0.2543 0.070 Uiso 1 1 calc R . .
C43 C 0.1514(11) 0.4475(11) 0.1897(7) 0.062(4) Uani 1 1 d . . .
H43A H 0.2267 0.4404 0.1753 0.075 Uiso 1 1 calc R . .
C44 C 0.0770(12) 0.5194(9) 0.1655(7) 0.056(4) Uani 1 1 d . . .
H44A H 0.0994 0.5641 0.1343 0.067 Uiso 1 1 calc R . .
C45 C -0.0312(12) 0.5272(8) 0.1867(7) 0.052(3) Uani 1 1 d . . .
H45A H -0.0832 0.5781 0.1699 0.063 Uiso 1 1 calc R . .
N10 N 0.3271(9) 0.4132(7) 0.9178(6) 0.051(3) Uani 1 1 d . . .
C46 C 0.2899(10) 0.4937(8) 0.9326(6) 0.043(3) Uani 1 1 d . . .
H46A H 0.2409 0.5273 0.8931 0.051 Uiso 1 1 calc R . .
C47 C 0.3155(9) 0.5348(7) 1.0011(6) 0.036(2) Uani 1 1 d . . .
H47A H 0.2853 0.5943 1.0078 0.043 Uiso 1 1 calc R . .
C48 C 0.3860(9) 0.4868(8) 1.0593(7) 0.040(3) Uani 1 1 d . . .
H48A H 0.4046 0.5120 1.1079 0.048 Uiso 1 1 calc R . .
C49 C 0.4295(9) 0.3994(8) 1.0445(7) 0.043(3) Uani 1 1 d . . .
H49A H 0.4801 0.3651 1.0825 0.052 Uiso 1 1 calc R . .
C50 C 0.3981(10) 0.3628(7) 0.9736(7) 0.044(3) Uani 1 1 d . . .
H50A H 0.4259 0.3034 0.9643 0.053 Uiso 1 1 calc R . .
N11 N 0.9493(8) 0.3744(7) 0.5843(5) 0.052(3) Uani 1 1 d D . .
C51 C 0.9120(9) 0.3458(7) 0.5176(6) 0.039(3) Uani 1 1 d D . .
H51A H 0.9318 0.2856 0.5097 0.047 Uiso 1 1 calc R . .
C52 C 0.8474(10) 0.3958(8) 0.4592(7) 0.049(3) Uani 1 1 d D . .
H52A H 0.8222 0.3703 0.4131 0.059 Uiso 1 1 calc R . .
C53 C 0.8188(10) 0.4828(9) 0.4671(7) 0.056(4) Uani 1 1 d D . .
H53A H 0.7744 0.5196 0.4270 0.067 Uiso 1 1 calc R . .
C54 C 0.8583(10) 0.5155(8) 0.5374(7) 0.052(3) Uani 1 1 d D . .
H54A H 0.8405 0.5755 0.5464 0.062 Uiso 1 1 calc R . .
C55 C 0.9230(10) 0.4593(8) 0.5929(7) 0.047(3) Uani 1 1 d D . .
H55A H 0.9503 0.4821 0.6396 0.056 Uiso 1 1 calc R . .
N12 N 0.5599(17) 0.5245(12) 0.3000(12) 0.056(3) Uani 0.561(17) 1 d PDU A 1
C56 C 0.6537(18) 0.4707(14) 0.2785(19) 0.052(3) Uani 0.561(17) 1 d PDU A 1
H56 H 0.7195 0.4910 0.2765 0.062 Uiso 0.561(17) 1 calc PR A 1
C57 C 0.6575(18) 0.3874(13) 0.2594(13) 0.051(3) Uani 0.561(17) 1 d PDU A 1
H57 H 0.7255 0.3485 0.2486 0.061 Uiso 0.561(17) 1 calc PR A 1
C58 C 0.5600(18) 0.3617(13) 0.2563(13) 0.047(3) Uani 0.561(17) 1 d PDU A 1
H58 H 0.5586 0.3055 0.2397 0.057 Uiso 0.561(17) 1 calc PR A 1
C59 C 0.4625(17) 0.4197(14) 0.2781(14) 0.051(3) Uani 0.561(17) 1 d PDU A 1
H59 H 0.3944 0.4030 0.2751 0.061 Uiso 0.561(17) 1 calc PR A 1
C60 C 0.4648(18) 0.4999(14) 0.3037(14) 0.050(3) Uani 0.561(17) 1 d PDU A 1
H60 H 0.4002 0.5372 0.3236 0.060 Uiso 0.561(17) 1 calc PR A 1
N12A N 0.563(2) 0.5157(16) 0.3245(15) 0.056(3) Uani 0.439(17) 1 d PDU A 2
C56A C 0.631(2) 0.4546(19) 0.283(2) 0.053(3) Uani 0.439(17) 1 d PDU A 2
H56A H 0.7058 0.4576 0.2754 0.064 Uiso 0.439(17) 1 calc PR A 2
C57A C 0.595(2) 0.3877(17) 0.2503(18) 0.052(3) Uani 0.439(17) 1 d PDU A 2
H57A H 0.6433 0.3449 0.2200 0.063 Uiso 0.439(17) 1 calc PR A 2
C58A C 0.488(2) 0.3844(17) 0.2627(17) 0.051(4) Uani 0.439(17) 1 d PDU A 2
H58A H 0.4626 0.3365 0.2450 0.061 Uiso 0.439(17) 1 calc PR A 2
C59A C 0.416(2) 0.4525(17) 0.3018(16) 0.049(4) Uani 0.439(17) 1 d PDU A 2
H59A H 0.3406 0.4518 0.3089 0.059 Uiso 0.439(17) 1 calc PR A 2
C60A C 0.456(2) 0.5189(16) 0.3292(17) 0.047(4) Uani 0.439(17) 1 d PDU A 2
H60A H 0.4073 0.5674 0.3516 0.057 Uiso 0.439(17) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.631(8) . ?
U1 N3 2.693(7) . ?
U1 Cl2 2.734(2) . ?
U1 N2 2.754(6) . ?
U1 Cl1 2.759(2) . ?
U1 N4 2.772(7) . ?
U1 Cl3 2.8533(19) 2_755 ?
U1 Cl3 2.9346(19) . ?
Cl3 U1 2.8533(19) 2_755 ?
N1 C1 1.336(13) . ?
N1 C5 1.338(12) . ?
N2 C10 1.327(11) . ?
N2 C6 1.345(11) . ?
N3 C15 1.333(10) . ?
N3 C11 1.360(10) . ?
N4 C20 1.350(11) . ?
N4 C16 1.355(12) . ?
C1 C2 1.419(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.398(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(14) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.371(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.359(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(12) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.351(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.369(12) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.367(13) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(15) . ?
C17 H17A 0.9500 . ?
C18 C19 1.371(16) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(13) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
U2 N5 2.690(8) . ?
U2 N7 2.703(7) . ?
U2 Cl5 2.740(2) . ?
U2 N6 2.746(6) . ?
U2 N8 2.748(7) . ?
U2 Cl4 2.768(2) . ?
U2 Cl6 2.862(2) 2_656 ?
U2 Cl6 2.9362(19) . ?
Cl6 U2 2.862(2) 2_656 ?
N5 C25 1.301(12) . ?
N5 C21 1.361(14) . ?
N6 C26 1.333(11) . ?
N6 C30 1.337(11) . ?
N7 C35 1.339(10) . ?
N7 C31 1.342(10) . ?
N8 C40 1.330(11) . ?
N8 C36 1.340(11) . ?
C21 C22 1.406(16) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(17) . ?
C22 H22A 0.9500 . ?
C23 C24 1.357(16) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(14) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.363(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(13) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(12) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.357(12) . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.366(12) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.361(13) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(14) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(15) . ?
C38 H38A 0.9500 . ?
C39 C40 1.367(13) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
N9 C45 1.317(16) . ?
N9 C41 1.335(16) . ?
C41 C42 1.338(18) . ?
C41 H41A 0.9500 . ?
C42 C43 1.374(19) . ?
C42 H42A 0.9500 . ?
C43 C44 1.35(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.372(18) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
N10 C46 1.293(15) . ?
N10 C50 1.371(15) . ?
C46 C47 1.385(15) . ?
C46 H46A 0.9500 . ?
C47 C48 1.379(14) . ?
C47 H47A 0.9500 . ?
C48 C49 1.406(17) . ?
C48 H48A 0.9500 . ?
C49 C50 1.405(16) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
N11 C51 1.316(12) . ?
N11 C55 1.333(13) . ?
C51 C52 1.358(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.365(16) . ?
C52 H52A 0.9500 . ?
C53 C54 1.407(15) . ?
C53 H53A 0.9500 . ?
C54 C55 1.372(15) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
N12 C60 1.333(17) . ?
N12 C56 1.338(16) . ?
C56 C57 1.367(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.37(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.40(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.367(19) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N12A C60A 1.331(18) . ?
N12A C56A 1.339(17) . ?
C56A C57A 1.37(2) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.36(2) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.41(2) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.36(2) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 N3 135.2(2) . . ?
N1 U1 Cl2 148.95(15) . . ?
N3 U1 Cl2 75.55(15) . . ?
N1 U1 N2 76.9(2) . . ?
N3 U1 N2 133.4(2) . . ?
Cl2 U1 N2 76.05(16) . . ?
N1 U1 Cl1 86.58(16) . . ?
N3 U1 Cl1 78.46(16) . . ?
Cl2 U1 Cl1 98.23(6) . . ?
N2 U1 Cl1 70.03(16) . . ?
N1 U1 N4 68.2(2) . . ?
N3 U1 N4 67.3(2) . . ?
Cl2 U1 N4 142.80(15) . . ?
N2 U1 N4 133.2(2) . . ?
Cl1 U1 N4 77.43(16) . . ?
N1 U1 Cl3 98.13(16) . 2_755 ?
N3 U1 Cl3 76.74(15) . 2_755 ?
Cl2 U1 Cl3 93.31(6) . 2_755 ?
N2 U1 Cl3 140.93(15) . 2_755 ?
Cl1 U1 Cl3 149.00(6) . 2_755 ?
N4 U1 Cl3 76.04(16) . 2_755 ?
N1 U1 Cl3 75.25(16) . . ?
N3 U1 Cl3 138.90(16) . . ?
Cl2 U1 Cl3 81.44(6) . . ?
N2 U1 Cl3 70.23(15) . . ?
Cl1 U1 Cl3 139.05(6) . . ?
N4 U1 Cl3 125.85(16) . . ?
Cl3 U1 Cl3 71.05(6) 2_755 . ?
U1 Cl3 U1 108.95(6) 2_755 . ?
C1 N1 C5 115.2(8) . . ?
C1 N1 U1 123.1(6) . . ?
C5 N1 U1 120.4(6) . . ?
C10 N2 C6 117.3(7) . . ?
C10 N2 U1 118.3(5) . . ?
C6 N2 U1 124.4(5) . . ?
C15 N3 C11 115.3(7) . . ?
C15 N3 U1 126.5(5) . . ?
C11 N3 U1 118.3(5) . . ?
C20 N4 C16 113.8(8) . . ?
C20 N4 U1 124.7(6) . . ?
C16 N4 U1 121.6(6) . . ?
N1 C1 C2 125.1(9) . . ?
N1 C1 H1A 117.4 . . ?
C2 C1 H1A 117.4 . . ?
C3 C2 C1 115.9(10) . . ?
C3 C2 H2A 122.1 . . ?
C1 C2 H2A 122.1 . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 117.1(9) . . ?
C3 C4 H4A 121.4 . . ?
C5 C4 H4A 121.4 . . ?
N1 C5 C4 126.1(10) . . ?
N1 C5 H5A 116.9 . . ?
C4 C5 H5A 116.9 . . ?
N2 C6 C7 122.8(8) . . ?
N2 C6 H6A 118.6 . . ?
C7 C6 H6A 118.6 . . ?
C8 C7 C6 118.9(9) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C9 C8 C7 119.0(8) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 119.2(9) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 122.9(8) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
C12 C11 N3 123.7(8) . . ?
C12 C11 H11A 118.2 . . ?
N3 C11 H11A 118.2 . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C14 117.7(8) . . ?
C12 C13 H13A 121.1 . . ?
C14 C13 H13A 121.1 . . ?
C15 C14 C13 118.3(8) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N3 C15 C14 124.9(8) . . ?
N3 C15 H15A 117.5 . . ?
C14 C15 H15A 117.5 . . ?
N4 C16 C17 125.6(9) . . ?
N4 C16 H16A 117.2 . . ?
C17 C16 H16A 117.2 . . ?
C16 C17 C18 117.9(10) . . ?
C16 C17 H17A 121.1 . . ?
C18 C17 H17A 121.1 . . ?
C19 C18 C17 119.4(10) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 118.1(10) . . ?
C18 C19 H19A 120.9 . . ?
C20 C19 H19A 120.9 . . ?
N4 C20 C19 125.2(9) . . ?
N4 C20 H20A 117.4 . . ?
C19 C20 H20A 117.4 . . ?
N5 U2 N7 133.6(2) . . ?
N5 U2 Cl5 150.72(16) . . ?
N7 U2 Cl5 75.43(16) . . ?
N5 U2 N6 78.9(2) . . ?
N7 U2 N6 132.5(2) . . ?
Cl5 U2 N6 76.11(16) . . ?
N5 U2 N8 66.5(2) . . ?
N7 U2 N8 67.7(2) . . ?
Cl5 U2 N8 142.80(15) . . ?
N6 U2 N8 134.2(2) . . ?
N5 U2 Cl4 86.82(18) . . ?
N7 U2 Cl4 77.66(15) . . ?
Cl5 U2 Cl4 98.70(7) . . ?
N6 U2 Cl4 70.03(16) . . ?
N8 U2 Cl4 78.63(15) . . ?
N5 U2 Cl6 98.73(17) . 2_656 ?
N7 U2 Cl6 76.66(15) . 2_656 ?
Cl5 U2 Cl6 91.15(6) . 2_656 ?
N6 U2 Cl6 140.84(16) . 2_656 ?
N8 U2 Cl6 75.98(15) . 2_656 ?
Cl4 U2 Cl6 149.13(6) . 2_656 ?
N5 U2 Cl6 76.00(18) . . ?
N7 U2 Cl6 139.40(16) . . ?
Cl5 U2 Cl6 81.46(6) . . ?
N6 U2 Cl6 70.70(15) . . ?
N8 U2 Cl6 124.46(15) . . ?
Cl4 U2 Cl6 139.41(6) . . ?
Cl6 U2 Cl6 70.85(6) 2_656 . ?
U2 Cl6 U2 109.15(6) 2_656 . ?
C25 N5 C21 114.8(9) . . ?
C25 N5 U2 120.3(7) . . ?
C21 N5 U2 119.2(7) . . ?
C26 N6 C30 117.5(7) . . ?
C26 N6 U2 123.9(6) . . ?
C30 N6 U2 118.7(5) . . ?
C35 N7 C31 116.3(7) . . ?
C35 N7 U2 125.8(5) . . ?
C31 N7 U2 117.8(5) . . ?
C40 N8 C36 115.8(8) . . ?
C40 N8 U2 123.1(6) . . ?
C36 N8 U2 121.1(5) . . ?
N5 C21 C22 123.3(11) . . ?
N5 C21 H21A 118.4 . . ?
C22 C21 H21A 118.4 . . ?
C23 C22 C21 118.2(11) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
C24 C23 C22 118.9(10) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 117.9(10) . . ?
C23 C24 H24A 121.1 . . ?
C25 C24 H24A 121.1 . . ?
N5 C25 C24 126.8(10) . . ?
N5 C25 H25A 116.6 . . ?
C24 C25 H25A 116.6 . . ?
N6 C26 C27 123.2(8) . . ?
N6 C26 H26A 118.4 . . ?
C27 C26 H26A 118.4 . . ?
C28 C27 C26 118.4(9) . . ?
C28 C27 H27A 120.8 . . ?
C26 C27 H27A 120.8 . . ?
C27 C28 C29 119.4(8) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C30 118.8(8) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
N6 C30 C29 122.6(8) . . ?
N6 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
N7 C31 C32 123.4(8) . . ?
N7 C31 H31A 118.3 . . ?
C32 C31 H31A 118.3 . . ?
C31 C32 C33 119.7(8) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C34 118.1(8) . . ?
C32 C33 H33A 121.0 . . ?
C34 C33 H33A 121.0 . . ?
C35 C34 C33 117.8(8) . . ?
C35 C34 H34A 121.1 . . ?
C33 C34 H34A 121.1 . . ?
N7 C35 C34 124.8(8) . . ?
N7 C35 H35A 117.6 . . ?
C34 C35 H35A 117.6 . . ?
N8 C36 C37 124.0(9) . . ?
N8 C36 H36A 118.0 . . ?
C37 C36 H36A 118.0 . . ?
C36 C37 C38 118.9(10) . . ?
C36 C37 H37A 120.5 . . ?
C38 C37 H37A 120.5 . . ?
C37 C38 C39 118.3(9) . . ?
C37 C38 H38A 120.8 . . ?
C39 C38 H38A 120.8 . . ?
C40 C39 C38 117.8(10) . . ?
C40 C39 H39A 121.1 . . ?
C38 C39 H39A 121.1 . . ?
N8 C40 C39 125.0(9) . . ?
N8 C40 H40A 117.5 . . ?
C39 C40 H40A 117.5 . . ?
C45 N9 C41 117.7(11) . . ?
N9 C41 C42 123.1(12) . . ?
N9 C41 H41A 118.5 . . ?
C42 C41 H41A 118.5 . . ?
C41 C42 C43 119.0(12) . . ?
C41 C42 H42A 120.5 . . ?
C43 C42 H42A 120.5 . . ?
C44 C43 C42 118.7(12) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
C43 C44 C45 119.1(12) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
N9 C45 C44 122.4(12) . . ?
N9 C45 H45A 118.8 . . ?
C44 C45 H45A 118.8 . . ?
C46 N10 C50 118.8(10) . . ?
N10 C46 C47 125.4(11) . . ?
N10 C46 H46A 117.3 . . ?
C47 C46 H46A 117.3 . . ?
C48 C47 C46 118.1(11) . . ?
C48 C47 H47A 120.9 . . ?
C46 C47 H47A 120.9 . . ?
C47 C48 C49 117.9(11) . . ?
C47 C48 H48A 121.0 . . ?
C49 C48 H48A 121.0 . . ?
C48 C49 C50 120.1(10) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
N10 C50 C49 119.7(11) . . ?
N10 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C51 N11 C55 116.4(9) . . ?
N11 C51 C52 125.0(11) . . ?
N11 C51 H51A 117.5 . . ?
C52 C51 H51A 117.5 . . ?
C51 C52 C53 119.5(11) . . ?
C51 C52 H52A 120.3 . . ?
C53 C52 H52A 120.3 . . ?
C52 C53 C54 116.8(11) . . ?
C52 C53 H53A 121.6 . . ?
C54 C53 H53A 121.6 . . ?
C55 C54 C53 119.0(11) . . ?
C55 C54 H54A 120.5 . . ?
C53 C54 H54A 120.5 . . ?
N11 C55 C54 123.2(10) . . ?
N11 C55 H55A 118.4 . . ?
C54 C55 H55A 118.4 . . ?
C60 N12 C56 121.8(17) . . ?
N12 C56 C57 121.9(18) . . ?
N12 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 117.9(18) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C57 C58 C59 119.0(17) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 120.5(18) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
N12 C60 C59 118.5(17) . . ?
N12 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
C60A N12A C56A 121.4(19) . . ?
N12A C56A C57A 121(2) . . ?
N12A C56A H56A 119.5 . . ?
C57A C56A H56A 119.5 . . ?
C58A C57A C56A 118(2) . . ?
C58A C57A H57A 120.9 . . ?
C56A C57A H57A 120.9 . . ?
C57A C58A C59A 120(2) . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C60A C59A C58A 118.9(19) . . ?
C60A C59A H59A 120.6 . . ?
C58A C59A H59A 120.6 . . ?
N12A C60A C59A 119.8(19) . . ?
N12A C60A H60A 120.1 . . ?
C59A C60A H60A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 U1 Cl3 U1 -104.18(16) . . . 2_755 ?
N3 U1 Cl3 U1 40.3(2) . . . 2_755 ?
Cl2 U1 Cl3 U1 96.51(7) . . . 2_755 ?
N2 U1 Cl3 U1 174.68(18) . . . 2_755 ?
Cl1 U1 Cl3 U1 -170.77(7) . . . 2_755 ?
N4 U1 Cl3 U1 -55.8(2) . . . 2_755 ?
Cl3 U1 Cl3 U1 0.0 2_755 . . 2_755 ?
N3 U1 N1 C1 75.9(7) . . . . ?
Cl2 U1 N1 C1 -94.3(7) . . . . ?
N2 U1 N1 C1 -64.3(7) . . . . ?
Cl1 U1 N1 C1 6.0(6) . . . . ?
N4 U1 N1 C1 83.9(7) . . . . ?
Cl3 U1 N1 C1 155.2(6) 2_755 . . . ?
Cl3 U1 N1 C1 -136.9(7) . . . . ?
N3 U1 N1 C5 -90.2(7) . . . . ?
Cl2 U1 N1 C5 99.6(6) . . . . ?
N2 U1 N1 C5 129.6(7) . . . . ?
Cl1 U1 N1 C5 -160.1(6) . . . . ?
N4 U1 N1 C5 -82.3(6) . . . . ?
Cl3 U1 N1 C5 -10.9(6) 2_755 . . . ?
Cl3 U1 N1 C5 57.0(6) . . . . ?
N1 U1 N2 C10 150.6(7) . . . . ?
N3 U1 N2 C10 9.1(8) . . . . ?
Cl2 U1 N2 C10 -44.8(6) . . . . ?
Cl1 U1 N2 C10 59.5(6) . . . . ?
N4 U1 N2 C10 108.3(7) . . . . ?
Cl3 U1 N2 C10 -122.6(6) 2_755 . . . ?
Cl3 U1 N2 C10 -130.6(7) . . . . ?
N1 U1 N2 C6 -28.0(7) . . . . ?
N3 U1 N2 C6 -169.6(7) . . . . ?
Cl2 U1 N2 C6 136.5(7) . . . . ?
Cl1 U1 N2 C6 -119.1(7) . . . . ?
N4 U1 N2 C6 -70.3(8) . . . . ?
Cl3 U1 N2 C6 58.8(8) 2_755 . . . ?
Cl3 U1 N2 C6 50.8(7) . . . . ?
N1 U1 N3 C15 57.7(8) . . . . ?
Cl2 U1 N3 C15 -127.6(7) . . . . ?
N2 U1 N3 C15 178.4(6) . . . . ?
Cl1 U1 N3 C15 130.7(7) . . . . ?
N4 U1 N3 C15 49.6(7) . . . . ?
Cl3 U1 N3 C15 -30.6(7) 2_755 . . . ?
Cl3 U1 N3 C15 -69.5(7) . . . . ?
N1 U1 N3 C11 -121.9(6) . . . . ?
Cl2 U1 N3 C11 52.8(6) . . . . ?
N2 U1 N3 C11 -1.2(8) . . . . ?
Cl1 U1 N3 C11 -48.9(6) . . . . ?
N4 U1 N3 C11 -130.0(7) . . . . ?
Cl3 U1 N3 C11 149.8(6) 2_755 . . . ?
Cl3 U1 N3 C11 110.9(6) . . . . ?
N1 U1 N4 C20 63.3(7) . . . . ?
N3 U1 N4 C20 -122.7(7) . . . . ?
Cl2 U1 N4 C20 -118.3(6) . . . . ?
N2 U1 N4 C20 108.2(7) . . . . ?
Cl1 U1 N4 C20 154.7(7) . . . . ?
Cl3 U1 N4 C20 -41.5(6) 2_755 . . . ?
Cl3 U1 N4 C20 12.2(7) . . . . ?
N1 U1 N4 C16 -117.8(7) . . . . ?
N3 U1 N4 C16 56.1(7) . . . . ?
Cl2 U1 N4 C16 60.6(7) . . . . ?
N2 U1 N4 C16 -72.9(7) . . . . ?
Cl1 U1 N4 C16 -26.5(6) . . . . ?
Cl3 U1 N4 C16 137.3(7) 2_755 . . . ?
Cl3 U1 N4 C16 -169.0(6) . . . . ?
C5 N1 C1 C2 2.0(13) . . . . ?
U1 N1 C1 C2 -164.8(7) . . . . ?
N1 C1 C2 C3 -3.0(15) . . . . ?
C1 C2 C3 C4 4.1(15) . . . . ?
C2 C3 C4 C5 -4.3(14) . . . . ?
C1 N1 C5 C4 -2.2(13) . . . . ?
U1 N1 C5 C4 165.0(7) . . . . ?
C3 C4 C5 N1 3.4(14) . . . . ?
C10 N2 C6 C7 -0.7(14) . . . . ?
U1 N2 C6 C7 178.0(7) . . . . ?
N2 C6 C7 C8 1.1(15) . . . . ?
C6 C7 C8 C9 -1.3(14) . . . . ?
C7 C8 C9 C10 1.3(15) . . . . ?
C6 N2 C10 C9 0.6(14) . . . . ?
U1 N2 C10 C9 -178.1(7) . . . . ?
C8 C9 C10 N2 -1.0(15) . . . . ?
C15 N3 C11 C12 -0.2(13) . . . . ?
U1 N3 C11 C12 179.4(7) . . . . ?
N3 C11 C12 C13 1.6(15) . . . . ?
C11 C12 C13 C14 -2.1(14) . . . . ?
C12 C13 C14 C15 1.3(13) . . . . ?
C11 N3 C15 C14 -0.6(13) . . . . ?
U1 N3 C15 C14 179.8(7) . . . . ?
C13 C14 C15 N3 0.1(14) . . . . ?
C20 N4 C16 C17 0.8(14) . . . . ?
U1 N4 C16 C17 -178.2(8) . . . . ?
N4 C16 C17 C18 -0.5(16) . . . . ?
C16 C17 C18 C19 -0.9(16) . . . . ?
C17 C18 C19 C20 2.0(16) . . . . ?
C16 N4 C20 C19 0.5(13) . . . . ?
U1 N4 C20 C19 179.4(7) . . . . ?
C18 C19 C20 N4 -1.9(15) . . . . ?
N5 U2 Cl6 U2 104.61(17) . . . 2_656 ?
N7 U2 Cl6 U2 -38.7(2) . . . 2_656 ?
Cl5 U2 Cl6 U2 -94.23(8) . . . 2_656 ?
N6 U2 Cl6 U2 -172.42(18) . . . 2_656 ?
N8 U2 Cl6 U2 56.68(18) . . . 2_656 ?
Cl4 U2 Cl6 U2 172.35(7) . . . 2_656 ?
Cl6 U2 Cl6 U2 0.0 2_656 . . 2_656 ?
N7 U2 N5 C25 96.9(7) . . . . ?
Cl5 U2 N5 C25 -91.4(7) . . . . ?
N6 U2 N5 C25 -123.2(7) . . . . ?
N8 U2 N5 C25 87.5(7) . . . . ?
Cl4 U2 N5 C25 166.5(7) . . . . ?
Cl6 U2 N5 C25 17.0(7) 2_656 . . . ?
Cl6 U2 N5 C25 -50.6(6) . . . . ?
N7 U2 N5 C21 -55.3(8) . . . . ?
Cl5 U2 N5 C21 116.4(7) . . . . ?
N6 U2 N5 C21 84.5(7) . . . . ?
N8 U2 N5 C21 -64.7(7) . . . . ?
Cl4 U2 N5 C21 14.2(7) . . . . ?
Cl6 U2 N5 C21 -135.2(7) 2_656 . . . ?
Cl6 U2 N5 C21 157.2(7) . . . . ?
N5 U2 N6 C26 29.4(7) . . . . ?
N7 U2 N6 C26 170.1(6) . . . . ?
Cl5 U2 N6 C26 -135.2(7) . . . . ?
N8 U2 N6 C26 70.2(8) . . . . ?
Cl4 U2 N6 C26 120.0(7) . . . . ?
Cl6 U2 N6 C26 -60.9(8) 2_656 . . . ?
Cl6 U2 N6 C26 -49.5(7) . . . . ?
N5 U2 N6 C30 -151.5(7) . . . . ?
N7 U2 N6 C30 -10.7(8) . . . . ?
Cl5 U2 N6 C30 44.0(6) . . . . ?
N8 U2 N6 C30 -110.6(6) . . . . ?
Cl4 U2 N6 C30 -60.8(6) . . . . ?
Cl6 U2 N6 C30 118.3(6) 2_656 . . . ?
Cl6 U2 N6 C30 129.6(6) . . . . ?
N5 U2 N7 C35 -55.3(8) . . . . ?
Cl5 U2 N7 C35 128.9(7) . . . . ?
N6 U2 N7 C35 -176.2(6) . . . . ?
N8 U2 N7 C35 -46.0(6) . . . . ?
Cl4 U2 N7 C35 -128.6(7) . . . . ?
Cl6 U2 N7 C35 34.1(6) 2_656 . . . ?
Cl6 U2 N7 C35 71.5(7) . . . . ?
N5 U2 N7 C31 121.7(6) . . . . ?
Cl5 U2 N7 C31 -54.2(6) . . . . ?
N6 U2 N7 C31 0.8(7) . . . . ?
N8 U2 N7 C31 131.0(7) . . . . ?
Cl4 U2 N7 C31 48.3(6) . . . . ?
Cl6 U2 N7 C31 -148.9(6) 2_656 . . . ?
Cl6 U2 N7 C31 -111.6(6) . . . . ?
N5 U2 N8 C40 -65.0(7) . . . . ?
N7 U2 N8 C40 122.4(7) . . . . ?
Cl5 U2 N8 C40 114.1(6) . . . . ?
N6 U2 N8 C40 -109.3(7) . . . . ?
Cl4 U2 N8 C40 -156.4(7) . . . . ?
Cl6 U2 N8 C40 41.3(6) 2_656 . . . ?
Cl6 U2 N8 C40 -13.2(7) . . . . ?
N5 U2 N8 C36 113.2(7) . . . . ?
N7 U2 N8 C36 -59.5(7) . . . . ?
Cl5 U2 N8 C36 -67.8(7) . . . . ?
N6 U2 N8 C36 68.8(7) . . . . ?
Cl4 U2 N8 C36 21.7(6) . . . . ?
Cl6 U2 N8 C36 -140.6(7) 2_656 . . . ?
Cl6 U2 N8 C36 164.9(6) . . . . ?
C25 N5 C21 C22 0.5(14) . . . . ?
U2 N5 C21 C22 154.2(8) . . . . ?
N5 C21 C22 C23 -1.5(16) . . . . ?
C21 C22 C23 C24 3.1(16) . . . . ?
C22 C23 C24 C25 -3.8(16) . . . . ?
C21 N5 C25 C24 -1.3(14) . . . . ?
U2 N5 C25 C24 -154.7(8) . . . . ?
C23 C24 C25 N5 3.0(16) . . . . ?
C30 N6 C26 C27 3.6(14) . . . . ?
U2 N6 C26 C27 -177.3(7) . . . . ?
N6 C26 C27 C28 -2.3(15) . . . . ?
C26 C27 C28 C29 -0.6(16) . . . . ?
C27 C28 C29 C30 1.9(16) . . . . ?
C26 N6 C30 C29 -2.1(13) . . . . ?
U2 N6 C30 C29 178.7(7) . . . . ?
C28 C29 C30 N6 -0.6(15) . . . . ?
C35 N7 C31 C32 -1.8(13) . . . . ?
U2 N7 C31 C32 -179.1(7) . . . . ?
N7 C31 C32 C33 1.5(14) . . . . ?
C31 C32 C33 C34 -0.2(13) . . . . ?
C32 C33 C34 C35 -0.6(13) . . . . ?
C31 N7 C35 C34 1.0(13) . . . . ?
U2 N7 C35 C34 178.0(7) . . . . ?
C33 C34 C35 N7 0.2(14) . . . . ?
C40 N8 C36 C37 -3.4(14) . . . . ?
U2 N8 C36 C37 178.3(7) . . . . ?
N8 C36 C37 C38 4.1(16) . . . . ?
C36 C37 C38 C39 -2.6(16) . . . . ?
C37 C38 C39 C40 0.8(16) . . . . ?
C36 N8 C40 C39 1.5(13) . . . . ?
U2 N8 C40 C39 179.7(7) . . . . ?
C38 C39 C40 N8 -0.3(16) . . . . ?
C45 N9 C41 C42 0.4(17) . . . . ?
N9 C41 C42 C43 -1.4(19) . . . . ?
C41 C42 C43 C44 1.5(19) . . . . ?
C42 C43 C44 C45 -0.6(18) . . . . ?
C41 N9 C45 C44 0.5(17) . . . . ?
C43 C44 C45 N9 -0.4(18) . . . . ?
C50 N10 C46 C47 0.0(18) . . . . ?
N10 C46 C47 C48 -0.3(18) . . . . ?
C46 C47 C48 C49 1.4(16) . . . . ?
C47 C48 C49 C50 -2.0(16) . . . . ?
C46 N10 C50 C49 -0.6(17) . . . . ?
C48 C49 C50 N10 1.7(17) . . . . ?
C55 N11 C51 C52 -1.8(18) . . . . ?
N11 C51 C52 C53 1.4(19) . . . . ?
C51 C52 C53 C54 -0.7(19) . . . . ?
C52 C53 C54 C55 0.6(18) . . . . ?
C51 N11 C55 C54 1.7(18) . . . . ?
C53 C54 C55 N11 -1.1(19) . . . . ?
C60 N12 C56 C57 0(4) . . . . ?
N12 C56 C57 C58 5(4) . . . . ?
C56 C57 C58 C59 -4(3) . . . . ?
C57 C58 C59 C60 -1(3) . . . . ?
C56 N12 C60 C59 -5(3) . . . . ?
C58 C59 C60 N12 6(3) . . . . ?
C60A N12A C56A C57A -7(5) . . . . ?
N12A C56A C57A C58A -1(6) . . . . ?
C56A C57A C58A C59A 5(5) . . . . ?
C57A C58A C59A C60A -2(4) . . . . ?
C56A N12A C60A C59A 10(4) . . . . ?
C58A C59A C60A N12A -5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.901
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.273






# start Validation Reply Form
_vrf_PLAT411_hsl1318             
;
PROBLEM: Short Inter H...H Contact  H23A   ..  H60A    ..       1.89 Ang.  
RESPONSE: H60A is part of a disordered solvent pyridine. Associated slight
 disorder of the coordinated pyridine containing C23 could not be resolved.
;
_vrf_PLAT971_hsl1318             
;
PROBLEM: Large Calcd. Non-Metal Positive Residual Density       2.91 eA-3  
RESPONSE: A large number of crystals were studied, all suffered from twinning
(split crystals). Best results were obtained for this crystal using a detwinned 
HKLF 4 file. Remaining positive and negative non-metal residual electron 
density might come from the fact that not all domains of the split crystal 
could be properly treated so that artefacts persist.
;
_vrf_PLAT972_hsl1318             
;
PROBLEM: Large Calcd. Non-Metal Negative Residual Density      -2.53 eA-3  
RESPONSE: A large number of crystals were studied, all suffered from twinning
(split crystals). Best results were obtained for this crystal using a detwinned 
HKLF 4 file. Remaining positive and negative non-metal residual electron 
density might come from the fact that not all domains of the split crystal 
could be properly treated so that artefacts persist.

;
_database_code_depnum_ccdc_archive 'CCDC 976568'
