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

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

data_jl4006_monoc_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1446511'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H36 Cl F5 N4 O2 U'
_chemical_formula_weight         937.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'

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

_cell_length_a                   24.5647(2)
_cell_length_b                   8.42790(10)
_cell_length_c                   16.88590(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1720(10)
_cell_angle_gamma                90.00
_cell_volume                     3495.14(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    27275
_cell_measurement_theta_min      5.2110
_cell_measurement_theta_max      75.8840

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1059
_exptl_crystal_size_mid          0.0508
_exptl_crystal_size_min          0.0437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    14.349
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      119.96(13)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34748
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         76.14
_reflns_number_total             7244
_reflns_number_gt                7139
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_structure_solution    Patterson
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  ORTEP

_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 > 2σ(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)+(0.0461P)²+11.6706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(5)
_refine_ls_number_reflns         7244
_refine_ls_number_parameters     439
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.5733(3) 0.3323(7) 0.3014(5) 0.0350(16) Uani 1 1 d . . .
H1A H 0.5458 0.2699 0.3289 0.052 Uiso 1 1 calc R . .
H1B H 0.6067 0.2696 0.2969 0.052 Uiso 1 1 calc R . .
H1C H 0.5595 0.3602 0.2484 0.052 Uiso 1 1 calc R . .
C2 C 0.6295(2) 0.5817(7) 0.3079(3) 0.0313(11) Uani 1 1 d . . .
H2A H 0.6175 0.6065 0.2536 0.047 Uiso 1 1 calc R . .
H2B H 0.6634 0.5205 0.3068 0.047 Uiso 1 1 calc R . .
H2C H 0.6356 0.6805 0.3374 0.047 Uiso 1 1 calc R . .
C3 C 0.6069(2) 0.4426(7) 0.4315(3) 0.0309(11) Uani 1 1 d . . .
H3A H 0.6116 0.5400 0.4626 0.046 Uiso 1 1 calc R . .
H3B H 0.6420 0.3881 0.4277 0.046 Uiso 1 1 calc R . .
H3C H 0.5808 0.3729 0.4574 0.046 Uiso 1 1 calc R . .
C4 C 0.5856(2) 0.4843(6) 0.3484(3) 0.0265(10) Uani 1 1 d . . .
C5 C 0.5037(2) 0.5695(6) 0.4092(3) 0.0262(10) Uani 1 1 d . . .
H5 H 0.5097 0.4841 0.4450 0.031 Uiso 1 1 calc R . .
C6 C 0.4599(2) 0.6809(6) 0.4232(3) 0.0241(11) Uani 1 1 d . . .
C7 C 0.4249(3) 0.6824(6) 0.4898(4) 0.0290(12) Uani 1 1 d . . .
H7 H 0.4223 0.6034 0.5297 0.035 Uiso 1 1 calc R . .
C8 C 0.3962(3) 0.8203(6) 0.4844(4) 0.0298(12) Uani 1 1 d . . .
H8 H 0.3693 0.8561 0.5199 0.036 Uiso 1 1 calc R . .
C9 C 0.4139(2) 0.9011(6) 0.4150(3) 0.0234(10) Uani 1 1 d . . .
C10 C 0.3981(2) 1.0533(6) 0.3898(3) 0.0241(10) Uani 1 1 d . . .
C11 C 0.3549(2) 1.1468(7) 0.4414(3) 0.0265(7) Uani 1 1 d . . .
C12 C 0.3750(2) 1.2466(6) 0.4977(3) 0.0265(7) Uani 1 1 d . . .
C13 C 0.3382(2) 1.3336(6) 0.5409(3) 0.0265(11) Uani 1 1 d . . .
C14 C 0.2830(4) 1.3142(7) 0.5262(6) 0.0291(18) Uani 1 1 d . . .
C15 C 0.2643(2) 1.2090(7) 0.4704(4) 0.0266(11) Uani 1 1 d . . .
C16 C 0.3019(2) 1.1236(6) 0.4270(3) 0.0261(10) Uani 1 1 d . . .
C17 C 0.4163(2) 1.1338(6) 0.3238(3) 0.0251(10) Uani 1 1 d . . .
C18 C 0.4028(2) 1.2917(7) 0.2996(4) 0.0301(12) Uani 1 1 d . . .
H18 H 0.3787 1.3616 0.3258 0.036 Uiso 1 1 calc R . .
C19 C 0.4299(3) 1.3240(6) 0.2334(5) 0.0292(14) Uani 1 1 d . . .
H19 H 0.4291 1.4205 0.2044 0.035 Uiso 1 1 calc R . .
C20 C 0.4599(2) 1.1846(6) 0.2155(4) 0.0264(11) Uani 1 1 d . . .
C21 C 0.4985(2) 1.1649(6) 0.1523(4) 0.0265(11) Uani 1 1 d . . .
H21 H 0.5059 1.2523 0.1186 0.032 Uiso 1 1 calc R . .
C22 C 0.5663(2) 1.0281(6) 0.0788(3) 0.0271(11) Uani 1 1 d . . .
C23 C 0.5835(3) 1.1923(7) 0.0500(4) 0.0359(14) Uani 1 1 d . . .
H23A H 0.5551 1.2355 0.0145 0.054 Uiso 1 1 calc R . .
H23B H 0.6177 1.1835 0.0214 0.054 Uiso 1 1 calc R . .
H23C H 0.5887 1.2630 0.0956 0.054 Uiso 1 1 calc R . .
C24 C 0.5426(2) 0.9333(7) 0.0091(3) 0.0330(12) Uani 1 1 d . . .
H24A H 0.5318 0.8278 0.0274 0.049 Uiso 1 1 calc R . .
H24B H 0.5702 0.9226 -0.0317 0.049 Uiso 1 1 calc R . .
H24C H 0.5107 0.9888 -0.0130 0.049 Uiso 1 1 calc R . .
C25 C 0.6158(2) 0.9497(8) 0.1160(3) 0.0323(12) Uani 1 1 d . . .
H25A H 0.6271 1.0084 0.1637 0.048 Uiso 1 1 calc R . .
H25B H 0.6455 0.9496 0.0782 0.048 Uiso 1 1 calc R . .
H25C H 0.6069 0.8402 0.1304 0.048 Uiso 1 1 calc R . .
C26 C 0.1940(3) 1.5017(9) 0.3441(5) 0.0437(17) Uani 1 1 d . . .
H26 H 0.1573 1.4664 0.3454 0.052 Uiso 1 1 calc R . .
C27 C 0.2263(3) 1.4540(9) 0.2838(5) 0.050(2) Uani 1 1 d . . .
H27 H 0.2121 1.3865 0.2434 0.061 Uiso 1 1 calc R . .
C28 C 0.2795(3) 1.5040(9) 0.2820(4) 0.0448(16) Uani 1 1 d . . .
H28 H 0.3022 1.4711 0.2402 0.054 Uiso 1 1 calc R . .
C29 C 0.3001(3) 1.6022(8) 0.3410(4) 0.0382(14) Uani 1 1 d . . .
H29 H 0.3368 1.6372 0.3396 0.046 Uiso 1 1 calc R . .
C30 C 0.2673(3) 1.6493(8) 0.4019(5) 0.0384(17) Uani 1 1 d . . .
H30 H 0.2815 1.7153 0.4430 0.046 Uiso 1 1 calc R . .
C31 C 0.2136(3) 1.5999(8) 0.4028(4) 0.0387(14) Uani 1 1 d . . .
H31 H 0.1905 1.6337 0.4439 0.046 Uiso 1 1 calc R . .
C32 C 0.2039(2) 0.9812(12) 0.6303(5) 0.096(5) Uani 1 1 d G . .
H32 H 0.1662 0.9932 0.6181 0.115 Uiso 1 1 calc R . .
C33 C 0.2313(3) 0.8457(10) 0.6064(4) 0.080(5) Uani 1 1 d G . .
H33 H 0.2123 0.7650 0.5778 0.096 Uiso 1 1 calc R . .
C34 C 0.2865(3) 0.8282(6) 0.6242(4) 0.062(3) Uani 1 1 d G . .
H34 H 0.3052 0.7356 0.6079 0.074 Uiso 1 1 calc R . .
C35 C 0.3142(2) 0.9462(8) 0.6660(4) 0.056(2) Uani 1 1 d G . .
H35 H 0.3519 0.9343 0.6782 0.068 Uiso 1 1 calc R . .
C36 C 0.2868(3) 1.0818(7) 0.6899(4) 0.072(4) Uani 1 1 d G . .
H36 H 0.3058 1.1624 0.7184 0.087 Uiso 1 1 calc R . .
C37 C 0.2317(3) 1.0993(8) 0.6720(5) 0.092(5) Uani 1 1 d G . .
H37 H 0.2129 1.1919 0.6884 0.110 Uiso 1 1 calc R . .
N1 N 0.53418(18) 0.5844(5) 0.3497(3) 0.0255(9) Uani 1 1 d . . .
N2 N 0.4539(2) 0.8119(5) 0.3778(3) 0.0226(9) Uani 1 1 d . . .
N3 N 0.45250(16) 1.0696(5) 0.2693(3) 0.0233(8) Uani 1 1 d . . .
N4 N 0.52285(17) 1.0339(6) 0.1407(3) 0.0245(9) Uani 1 1 d . . .
O1 O 0.43680(17) 0.7432(5) 0.2143(2) 0.0304(8) Uani 1 1 d . . .
O2 O 0.56123(15) 0.8956(4) 0.2893(2) 0.0261(7) Uani 1 1 d . . .
F1 F 0.42812(13) 1.2698(5) 0.5115(2) 0.0370(8) Uani 1 1 d . . .
F2 F 0.35582(14) 1.4350(4) 0.5970(2) 0.0363(7) Uani 1 1 d . . .
F3 F 0.24744(14) 1.3997(4) 0.5686(2) 0.0352(8) Uani 1 1 d . . .
F4 F 0.2112(2) 1.1896(5) 0.4577(4) 0.0374(14) Uani 1 1 d . . .
F5 F 0.28311(14) 1.0231(4) 0.3713(2) 0.0364(8) Uani 1 1 d . . .
Cl1 Cl 0.53705(5) 0.60140(15) 0.14279(8) 0.0281(2) Uani 1 1 d . . .
U1 U 0.500458(12) 0.813628(13) 0.249847(12) 0.02024(5) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C4 1.535(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.526(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.527(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.520(6) . ?
C5 N1 1.271(7) . ?
C5 C6 1.452(7) . ?
C5 H5 0.9500 . ?
C6 N2 1.351(7) . ?
C6 C7 1.429(8) . ?
C7 C8 1.362(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(8) . ?
C8 H8 0.9500 . ?
C9 N2 1.395(7) . ?
C9 C10 1.404(8) . ?
C10 C17 1.386(8) . ?
C10 C11 1.596(8) . ?
C11 C16 1.334(8) . ?
C11 C12 1.355(8) . ?
C12 F1 1.334(6) . ?
C12 C13 1.384(8) . ?
C13 F2 1.342(6) . ?
C13 C14 1.383(12) . ?
C14 F3 1.349(9) . ?
C14 C15 1.366(11) . ?
C15 F4 1.329(8) . ?
C15 C16 1.391(7) . ?
C16 F5 1.340(6) . ?
C17 N3 1.402(7) . ?
C17 C18 1.429(8) . ?
C18 C19 1.340(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(8) . ?
C19 H19 0.9500 . ?
C20 N3 1.343(7) . ?
C20 C21 1.451(8) . ?
C21 N4 1.272(7) . ?
C21 H21 0.9500 . ?
C22 C25 1.510(8) . ?
C22 N4 1.510(6) . ?
C22 C24 1.527(8) . ?
C22 C23 1.528(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.363(13) . ?
C26 C31 1.372(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N1 U1 2.684(5) . ?
N2 U1 2.465(5) . ?
N3 U1 2.483(4) . ?
N4 U1 2.680(5) . ?
O1 U1 1.766(4) . ?
O2 U1 1.763(4) . ?
Cl1 U1 2.7095(12) . ?

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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 107.6(4) . . ?
N1 C4 C3 112.6(4) . . ?
C2 C4 C3 107.7(5) . . ?
N1 C4 C1 108.4(5) . . ?
C2 C4 C1 110.6(5) . . ?
C3 C4 C1 110.1(5) . . ?
N1 C5 C6 121.1(5) . . ?
N1 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N2 C6 C7 112.3(5) . . ?
N2 C6 C5 120.6(5) . . ?
C7 C6 C5 126.4(5) . . ?
C8 C7 C6 105.9(5) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
C7 C8 C9 107.2(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 123.3(5) . . ?
N2 C9 C8 110.0(5) . . ?
C10 C9 C8 126.5(5) . . ?
C17 C10 C9 126.8(5) . . ?
C17 C10 C11 115.3(5) . . ?
C9 C10 C11 118.0(4) . . ?
C16 C11 C12 124.1(6) . . ?
C16 C11 C10 119.0(5) . . ?
C12 C11 C10 116.8(5) . . ?
F1 C12 C11 123.8(6) . . ?
F1 C12 C13 118.5(5) . . ?
C11 C12 C13 117.6(5) . . ?
F2 C13 C14 120.2(6) . . ?
F2 C13 C12 120.3(5) . . ?
C14 C13 C12 119.5(6) . . ?
F3 C14 C15 120.1(8) . . ?
F3 C14 C13 119.0(7) . . ?
C15 C14 C13 120.9(7) . . ?
F4 C15 C14 120.4(7) . . ?
F4 C15 C16 120.7(6) . . ?
C14 C15 C16 118.9(6) . . ?
C11 C16 F5 122.8(5) . . ?
C11 C16 C15 118.9(5) . . ?
F5 C16 C15 118.4(5) . . ?
C10 C17 N3 124.0(5) . . ?
C10 C17 C18 127.5(5) . . ?
N3 C17 C18 108.5(5) . . ?
C19 C18 C17 108.1(5) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C18 C19 C20 106.2(5) . . ?
C18 C19 H19 126.9 . . ?
C20 C19 H19 126.9 . . ?
N3 C20 C19 111.9(5) . . ?
N3 C20 C21 120.9(5) . . ?
C19 C20 C21 127.0(5) . . ?
N4 C21 C20 121.9(5) . . ?
N4 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C25 C22 N4 107.4(4) . . ?
C25 C22 C24 112.5(5) . . ?
N4 C22 C24 106.7(4) . . ?
C25 C22 C23 107.7(5) . . ?
N4 C22 C23 113.3(5) . . ?
C24 C22 C23 109.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 121.1(7) . . ?
C27 C26 H26 119.5 . . ?
C31 C26 H26 119.5 . . ?
C26 C27 C28 119.6(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.6(7) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 119.7(7) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 H32 120.0 . . ?
C37 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C5 N1 C4 117.4(5) . . ?
C5 N1 U1 112.8(4) . . ?
C4 N1 U1 129.5(3) . . ?
C6 N2 C9 104.7(5) . . ?
C6 N2 U1 117.1(3) . . ?
C9 N2 U1 137.3(3) . . ?
C20 N3 C17 105.2(4) . . ?
C20 N3 U1 117.8(3) . . ?
C17 N3 U1 137.0(3) . . ?
C21 N4 C22 118.3(5) . . ?
C21 N4 U1 113.1(4) . . ?
C22 N4 U1 127.7(3) . . ?
O2 U1 O1 175.52(17) . . ?
O2 U1 N2 94.34(16) . . ?
O1 U1 N2 82.65(17) . . ?
O2 U1 N3 90.58(15) . . ?
O1 U1 N3 85.28(16) . . ?
N2 U1 N3 70.09(14) . . ?
O2 U1 N4 78.72(15) . . ?
O1 U1 N4 101.08(16) . . ?
N2 U1 N4 135.38(13) . . ?
N3 U1 N4 66.02(14) . . ?
O2 U1 N1 78.26(15) . . ?
O1 U1 N1 103.36(17) . . ?
N2 U1 N1 65.68(14) . . ?
N3 U1 N1 133.13(14) . . ?
N4 U1 N1 149.91(13) . . ?
O2 U1 Cl1 102.76(13) . . ?
O1 U1 Cl1 81.67(13) . . ?
N2 U1 Cl1 138.34(9) . . ?
N3 U1 Cl1 145.73(10) . . ?
N4 U1 Cl1 85.58(10) . . ?
N1 U1 Cl1 80.89(10) . . ?

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 C5 C6 N2 -6.7(8) . . . . ?
N1 C5 C6 C7 -176.2(5) . . . . ?
N2 C6 C7 C8 0.4(7) . . . . ?
C5 C6 C7 C8 170.7(5) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 N2 0.0(7) . . . . ?
C7 C8 C9 C10 -174.9(5) . . . . ?
N2 C9 C10 C17 3.9(9) . . . . ?
C8 C9 C10 C17 178.1(6) . . . . ?
N2 C9 C10 C11 -175.8(5) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C17 C10 C11 C16 93.5(6) . . . . ?
C9 C10 C11 C16 -86.8(6) . . . . ?
C17 C10 C11 C12 -86.3(6) . . . . ?
C9 C10 C11 C12 93.4(6) . . . . ?
C16 C11 C12 F1 -179.7(5) . . . . ?
C10 C11 C12 F1 0.1(8) . . . . ?
C16 C11 C12 C13 -2.3(8) . . . . ?
C10 C11 C12 C13 177.4(5) . . . . ?
F1 C12 C13 F2 -2.1(8) . . . . ?
C11 C12 C13 F2 -179.6(5) . . . . ?
F1 C12 C13 C14 178.5(6) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
F2 C13 C14 F3 0.6(10) . . . . ?
C12 C13 C14 F3 -179.9(6) . . . . ?
F2 C13 C14 C15 -178.6(6) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
F3 C14 C15 F4 -0.4(11) . . . . ?
C13 C14 C15 F4 178.9(5) . . . . ?
F3 C14 C15 C16 179.3(6) . . . . ?
C13 C14 C15 C16 -1.4(11) . . . . ?
C12 C11 C16 F5 -179.5(5) . . . . ?
C10 C11 C16 F5 0.8(8) . . . . ?
C12 C11 C16 C15 1.7(9) . . . . ?
C10 C11 C16 C15 -178.0(5) . . . . ?
F4 C15 C16 C11 179.9(5) . . . . ?
C14 C15 C16 C11 0.2(9) . . . . ?
F4 C15 C16 F5 1.0(9) . . . . ?
C14 C15 C16 F5 -178.7(6) . . . . ?
C9 C10 C17 N3 3.0(9) . . . . ?
C11 C10 C17 N3 -177.3(5) . . . . ?
C9 C10 C17 C18 -176.4(6) . . . . ?
C11 C10 C17 C18 3.3(8) . . . . ?
C10 C17 C18 C19 179.0(6) . . . . ?
N3 C17 C18 C19 -0.5(7) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C19 C20 N3 -0.8(8) . . . . ?
C18 C19 C20 C21 -175.4(6) . . . . ?
N3 C20 C21 N4 6.8(9) . . . . ?
C19 C20 C21 N4 -179.1(6) . . . . ?
C31 C26 C27 C28 0.4(12) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C30 0.3(11) . . . . ?
C28 C29 C30 C31 -1.1(11) . . . . ?
C27 C26 C31 C30 -1.1(11) . . . . ?
C29 C30 C31 C26 1.4(11) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C6 C5 N1 C4 167.9(5) . . . . ?
C6 C5 N1 U1 -6.9(6) . . . . ?
C2 C4 N1 C5 -145.8(5) . . . . ?
C3 C4 N1 C5 -27.3(7) . . . . ?
C1 C4 N1 C5 94.6(6) . . . . ?
C2 C4 N1 U1 28.0(6) . . . . ?
C3 C4 N1 U1 146.5(4) . . . . ?
C1 C4 N1 U1 -91.6(5) . . . . ?
C7 C6 N2 C9 -0.4(6) . . . . ?
C5 C6 N2 C9 -171.3(5) . . . . ?
C7 C6 N2 U1 -171.2(4) . . . . ?
C5 C6 N2 U1 17.9(7) . . . . ?
C10 C9 N2 C6 175.4(5) . . . . ?
C8 C9 N2 C6 0.3(6) . . . . ?
C10 C9 N2 U1 -16.8(8) . . . . ?
C8 C9 N2 U1 168.2(4) . . . . ?
C19 C20 N3 C17 0.5(6) . . . . ?
C21 C20 N3 C17 175.4(5) . . . . ?
C19 C20 N3 U1 179.5(4) . . . . ?
C21 C20 N3 U1 -5.5(7) . . . . ?
C10 C17 N3 C20 -179.5(5) . . . . ?
C18 C17 N3 C20 0.0(6) . . . . ?
C10 C17 N3 U1 1.7(8) . . . . ?
C18 C17 N3 U1 -178.8(4) . . . . ?
C20 C21 N4 C22 -174.3(5) . . . . ?
C20 C21 N4 U1 -4.1(7) . . . . ?
C25 C22 N4 C21 131.0(5) . . . . ?
C24 C22 N4 C21 -108.2(6) . . . . ?
C23 C22 N4 C21 12.2(7) . . . . ?
C25 C22 N4 U1 -37.6(6) . . . . ?
C24 C22 N4 U1 83.3(5) . . . . ?
C23 C22 N4 U1 -156.3(4) . . . . ?
C6 N2 U1 O2 -89.4(4) . . . . ?
C9 N2 U1 O2 103.8(5) . . . . ?
C6 N2 U1 O1 94.0(4) . . . . ?
C9 N2 U1 O1 -72.9(5) . . . . ?
C6 N2 U1 N3 -178.4(4) . . . . ?
C9 N2 U1 N3 14.8(5) . . . . ?
C6 N2 U1 N4 -167.7(3) . . . . ?
C9 N2 U1 N4 25.5(6) . . . . ?
C6 N2 U1 N1 -14.3(4) . . . . ?
C9 N2 U1 N1 178.8(5) . . . . ?
C6 N2 U1 Cl1 25.4(5) . . . . ?
C9 N2 U1 Cl1 -141.5(4) . . . . ?
C20 N3 U1 O2 79.7(4) . . . . ?
C17 N3 U1 O2 -101.6(5) . . . . ?
C20 N3 U1 O1 -102.0(4) . . . . ?
C17 N3 U1 O1 76.7(5) . . . . ?
C20 N3 U1 N2 174.1(4) . . . . ?
C17 N3 U1 N2 -7.2(5) . . . . ?
C20 N3 U1 N4 2.4(4) . . . . ?
C17 N3 U1 N4 -179.0(5) . . . . ?
C20 N3 U1 N1 154.1(4) . . . . ?
C17 N3 U1 N1 -27.2(6) . . . . ?
C20 N3 U1 Cl1 -34.3(5) . . . . ?
C17 N3 U1 Cl1 144.4(4) . . . . ?
C21 N4 U1 O2 -94.8(4) . . . . ?
C22 N4 U1 O2 74.2(4) . . . . ?
C21 N4 U1 O1 80.7(4) . . . . ?
C22 N4 U1 O1 -110.3(4) . . . . ?
C21 N4 U1 N2 -10.1(5) . . . . ?
C22 N4 U1 N2 158.9(4) . . . . ?
C21 N4 U1 N3 1.0(4) . . . . ?
C22 N4 U1 N3 170.0(4) . . . . ?
C21 N4 U1 N1 -135.5(4) . . . . ?
C22 N4 U1 N1 33.5(5) . . . . ?
C21 N4 U1 Cl1 161.3(4) . . . . ?
C22 N4 U1 Cl1 -29.7(4) . . . . ?
C5 N1 U1 O2 111.3(4) . . . . ?
C4 N1 U1 O2 -62.8(4) . . . . ?
C5 N1 U1 O1 -64.5(4) . . . . ?
C4 N1 U1 O1 121.5(4) . . . . ?
C5 N1 U1 N2 11.0(4) . . . . ?
C4 N1 U1 N2 -163.0(4) . . . . ?
C5 N1 U1 N3 31.7(4) . . . . ?
C4 N1 U1 N3 -142.4(4) . . . . ?
C5 N1 U1 N4 152.0(3) . . . . ?
C4 N1 U1 N4 -22.0(6) . . . . ?
C5 N1 U1 Cl1 -143.6(4) . . . . ?
C4 N1 U1 Cl1 42.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        76.14
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.811
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_po4054_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1446512'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H50 Cl3 F5 N4 O2 Ti2 U'
_chemical_formula_weight         1286.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   14.486(5)
_cell_length_b                   30.377(5)
_cell_length_c                   12.092(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.081(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5086(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7025
_cell_measurement_theta_min      3.4870
_cell_measurement_theta_max      75.5030

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.1243
_exptl_crystal_size_mid          0.0361
_exptl_crystal_size_min          0.0229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    13.442
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75069
_diffrn_reflns_av_R_equivalents  0.1575
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         68.25
_reflns_number_total             9330
_reflns_number_gt                7021
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  ORTEP

_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 > 2σ(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)+(0.0216P)²+10.0194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9330
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.020
_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
C1 C 0.0933(8) 0.2253(3) 0.7253(9) 0.044(3) Uani 1 1 d . . .
H1A H 0.0864 0.2571 0.7340 0.065 Uiso 1 1 calc R . .
H1B H 0.1470 0.2144 0.7892 0.065 Uiso 1 1 calc R . .
H1C H 0.0335 0.2105 0.7263 0.065 Uiso 1 1 calc R . .
C2 C 0.2054(7) 0.2408(3) 0.6028(9) 0.041(2) Uani 1 1 d . . .
H2A H 0.2150 0.2358 0.5269 0.061 Uiso 1 1 calc R . .
H2B H 0.2617 0.2301 0.6635 0.061 Uiso 1 1 calc R . .
H2C H 0.1974 0.2724 0.6135 0.061 Uiso 1 1 calc R . .
C3 C 0.0304(8) 0.2306(3) 0.5101(10) 0.049(3) Uani 1 1 d . . .
H3A H 0.0408 0.2209 0.4373 0.074 Uiso 1 1 calc R . .
H3B H 0.0255 0.2627 0.5104 0.074 Uiso 1 1 calc R . .
H3C H -0.0295 0.2176 0.5173 0.074 Uiso 1 1 calc R . .
C4 C 0.1138(7) 0.2160(3) 0.6099(8) 0.0362(15) Uani 1 1 d . . .
C5 C 0.0773(7) 0.1431(3) 0.5411(8) 0.036(2) Uani 1 1 d . . .
H5 H 0.0163 0.1551 0.5002 0.043 Uiso 1 1 calc R . .
C6 C 0.0965(6) 0.0976(3) 0.5244(7) 0.0254(19) Uani 1 1 d . . .
C7 C 0.0322(7) 0.0684(3) 0.4408(9) 0.038(2) Uani 1 1 d . . .
H7 H -0.0317 0.0746 0.3942 0.046 Uiso 1 1 calc R . .
C8 C 0.0831(6) 0.0302(3) 0.4435(9) 0.037(2) Uani 1 1 d . . .
H8 H 0.0605 0.0044 0.3998 0.044 Uiso 1 1 calc R . .
C9 C 0.1752(7) 0.0364(3) 0.5234(8) 0.029(2) Uani 1 1 d . . .
C10 C 0.2518(6) 0.0064(3) 0.5472(7) 0.0261(19) Uani 1 1 d . . .
C11 C 0.2350(6) -0.0353(3) 0.4768(7) 0.0283(19) Uani 1 1 d . . .
C12 C 0.2398(7) -0.0369(3) 0.3643(9) 0.035(2) Uani 1 1 d . . .
C13 C 0.2256(7) -0.0753(3) 0.3030(8) 0.039(2) Uani 1 1 d . . .
C14 C 0.2046(7) -0.1130(3) 0.3507(9) 0.038(2) Uani 1 1 d . . .
C15 C 0.1999(7) -0.1130(3) 0.4625(9) 0.036(2) Uani 1 1 d . . .
C16 C 0.2168(6) -0.0747(3) 0.5250(8) 0.030(2) Uani 1 1 d . . .
C17 C 0.3430(6) 0.0113(3) 0.6266(7) 0.0269(19) Uani 1 1 d . . .
C18 C 0.4236(7) -0.0178(3) 0.6351(8) 0.034(2) Uani 1 1 d . . .
H18 H 0.4252 -0.0429 0.5890 0.041 Uiso 1 1 calc R . .
C19 C 0.4967(7) -0.0014(3) 0.7234(9) 0.037(2) Uani 1 1 d . . .
H19 H 0.5601 -0.0132 0.7513 0.044 Uiso 1 1 calc R . .
C20 C 0.4615(6) 0.0359(3) 0.7657(7) 0.0276(19) Uani 1 1 d . . .
C21 C 0.5126(7) 0.0616(3) 0.8665(7) 0.031(2) Uani 1 1 d . . .
H21 H 0.5768 0.0535 0.9082 0.037 Uiso 1 1 calc R . .
C22 C 0.5337(7) 0.1150(3) 1.0139(8) 0.0362(15) Uani 1 1 d . . .
C23 C 0.6187(8) 0.0873(3) 1.0858(9) 0.047(3) Uani 1 1 d . . .
H23A H 0.5967 0.0571 1.0923 0.071 Uiso 1 1 calc R . .
H23B H 0.6438 0.1001 1.1632 0.071 Uiso 1 1 calc R . .
H23C H 0.6699 0.0868 1.0478 0.071 Uiso 1 1 calc R . .
C24 C 0.4636(7) 0.1218(4) 1.0851(8) 0.045(2) Uani 1 1 d . . .
H24A H 0.4100 0.1405 1.0420 0.068 Uiso 1 1 calc R . .
H24B H 0.4974 0.1360 1.1586 0.068 Uiso 1 1 calc R . .
H24C H 0.4385 0.0932 1.1005 0.068 Uiso 1 1 calc R . .
C25 C 0.5709(7) 0.1588(3) 0.9826(8) 0.040(2) Uani 1 1 d . . .
H25A H 0.6168 0.1533 0.9386 0.060 Uiso 1 1 calc R . .
H25B H 0.6033 0.1749 1.0535 0.060 Uiso 1 1 calc R . .
H25C H 0.5166 0.1762 0.9356 0.060 Uiso 1 1 calc R . .
C26 C 0.0332(9) 0.0977(4) 1.0108(11) 0.055(3) Uani 1 1 d . . .
H26 H -0.0296 0.0854 0.9952 0.066 Uiso 1 1 calc R . .
C27 C 0.1144(10) 0.0853(4) 1.0994(10) 0.057(3) Uani 1 1 d . . .
H27 H 0.1172 0.0632 1.1558 0.068 Uiso 1 1 calc R . .
C28 C 0.1914(9) 0.1115(4) 1.0898(10) 0.060(4) Uani 1 1 d . . .
H28 H 0.2563 0.1093 1.1375 0.072 Uiso 1 1 calc R . .
C29 C 0.1576(9) 0.1411(4) 0.9991(10) 0.053(3) Uani 1 1 d . . .
H29 H 0.1944 0.1635 0.9769 0.064 Uiso 1 1 calc R . .
C30 C 0.0614(8) 0.1324(3) 0.9474(11) 0.049(3) Uani 1 1 d . . .
H30 H 0.0209 0.1468 0.8811 0.059 Uiso 1 1 calc R . .
C31 C 0.2741(8) 0.0151(4) 0.9514(11) 0.060(4) Uani 1 1 d . . .
H31 H 0.3366 0.0249 0.9523 0.072 Uiso 1 1 calc R . .
C32 C 0.2018(9) -0.0001(3) 0.8536(12) 0.057(3) Uani 1 1 d . . .
H32 H 0.2058 -0.0021 0.7767 0.069 Uiso 1 1 calc R . .
C33 C 0.1217(9) -0.0120(3) 0.8927(11) 0.055(3) Uani 1 1 d . . .
H33 H 0.0623 -0.0239 0.8463 0.066 Uiso 1 1 calc R . .
C34 C 0.1450(8) -0.0030(3) 1.0113(10) 0.049(3) Uani 1 1 d . . .
H34 H 0.1045 -0.0073 1.0595 0.059 Uiso 1 1 calc R . .
C35 C 0.2392(8) 0.0136(4) 1.0454(11) 0.060(3) Uani 1 1 d . . .
H35 H 0.2737 0.0224 1.1218 0.072 Uiso 1 1 calc R . .
C36 C 0.5004(7) 0.2128(3) 0.6840(9) 0.038(2) Uani 1 1 d . . .
H36 H 0.4772 0.2134 0.7498 0.046 Uiso 1 1 calc R . .
C37 C 0.5796(7) 0.1897(3) 0.6744(9) 0.043(3) Uani 1 1 d . . .
H37 H 0.6196 0.1711 0.7318 0.051 Uiso 1 1 calc R . .
C38 C 0.5911(7) 0.1986(3) 0.5652(9) 0.041(2) Uani 1 1 d . . .
H38 H 0.6406 0.1871 0.5365 0.049 Uiso 1 1 calc R . .
C39 C 0.5185(7) 0.2267(3) 0.5068(10) 0.043(3) Uani 1 1 d . . .
H39 H 0.5097 0.2381 0.4313 0.052 Uiso 1 1 calc R . .
C40 C 0.4595(8) 0.2354(3) 0.5780(9) 0.039(2) Uani 1 1 d . . .
H40 H 0.4030 0.2532 0.5589 0.047 Uiso 1 1 calc R . .
C41 C 0.4054(7) 0.1670(3) 0.3260(8) 0.037(2) Uani 1 1 d . . .
H41 H 0.4475 0.1826 0.2927 0.044 Uiso 1 1 calc R . .
C42 C 0.3282(7) 0.1854(3) 0.3611(8) 0.039(2) Uani 1 1 d . . .
H42 H 0.3110 0.2157 0.3581 0.047 Uiso 1 1 calc R . .
C43 C 0.2823(7) 0.1509(3) 0.4010(8) 0.040(2) Uani 1 1 d . . .
H43 H 0.2271 0.1537 0.4277 0.048 Uiso 1 1 calc R . .
C44 C 0.3314(7) 0.1117(3) 0.3949(7) 0.038(2) Uani 1 1 d . . .
H44 H 0.3157 0.0834 0.4174 0.046 Uiso 1 1 calc R . .
C45 C 0.4080(8) 0.1217(4) 0.3495(8) 0.045(2) Uani 1 1 d . . .
H45 H 0.4536 0.1013 0.3370 0.054 Uiso 1 1 calc R . .
C46 C 0.7960(8) 0.2640(3) 0.587(2) 0.165(16) Uani 1 1 d G . .
H46 H 0.7757 0.2344 0.5700 0.198 Uiso 1 1 calc R . .
C47 C 0.8145(10) 0.2799(7) 0.6992(17) 0.201(18) Uani 1 1 d G . .
H47 H 0.8069 0.2612 0.7588 0.241 Uiso 1 1 calc R . .
C48 C 0.8442(10) 0.3233(8) 0.7240(9) 0.151(11) Uani 1 1 d G . .
H48 H 0.8568 0.3342 0.8007 0.181 Uiso 1 1 calc R . .
C49 C 0.8553(8) 0.3506(4) 0.6368(16) 0.117(7) Uani 1 1 d G . .
H49 H 0.8756 0.3802 0.6537 0.140 Uiso 1 1 calc R . .
C50 C 0.8368(8) 0.3347(5) 0.5246(12) 0.102(6) Uani 1 1 d G . .
H50 H 0.8444 0.3534 0.4649 0.122 Uiso 1 1 calc R . .
C51 C 0.8071(8) 0.2913(6) 0.4997(12) 0.143(11) Uani 1 1 d G . .
H51 H 0.7944 0.2804 0.4231 0.171 Uiso 1 1 calc R . .
N1 N 0.1405(6) 0.1680(2) 0.6100(7) 0.0325(17) Uani 1 1 d . . .
N2 N 0.1820(5) 0.0780(2) 0.5729(6) 0.0260(16) Uani 1 1 d . . .
N3 N 0.3693(5) 0.0447(2) 0.7074(6) 0.0276(16) Uani 1 1 d . . .
N4 N 0.4750(5) 0.0942(2) 0.9003(6) 0.0299(17) Uani 1 1 d . . .
O1 O 0.2229(4) 0.0944(2) 0.8453(5) 0.0336(14) Uani 1 1 d . . .
O2 O 0.3726(4) 0.14563(19) 0.6324(5) 0.0319(14) Uani 1 1 d . . .
F1 F 0.2581(5) 0.00024(18) 0.3149(5) 0.0469(15) Uani 1 1 d . . .
F2 F 0.2321(5) -0.0757(2) 0.1935(5) 0.0529(16) Uani 1 1 d . . .
F3 F 0.1896(4) -0.15096(18) 0.2876(5) 0.0526(17) Uani 1 1 d . . .
F4 F 0.1815(4) -0.15098(17) 0.5089(6) 0.0497(16) Uani 1 1 d . . .
F5 F 0.2127(4) -0.07598(17) 0.6338(5) 0.0395(13) Uani 1 1 d . . .
Cl1 Cl 0.00747(18) 0.06268(9) 0.7575(3) 0.0551(7) Uani 1 1 d . . .
Cl2 Cl 0.54507(17) 0.09664(8) 0.5784(2) 0.0403(5) Uani 1 1 d . . .
Cl3 Cl 0.33044(16) 0.19309(7) 0.8672(2) 0.0353(5) Uani 1 1 d . . .
Ti1 Ti 0.14590(11) 0.06698(5) 0.92146(14) 0.0298(4) Uani 1 1 d . . .
Ti2 Ti 0.44230(12) 0.15905(5) 0.53159(14) 0.0283(3) Uani 1 1 d . . .
U1 U 0.29932(2) 0.118421(9) 0.73839(3) 0.02555(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C4 1.536(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.551(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.501(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.507(11) . ?
C5 N1 1.287(12) . ?
C5 C6 1.436(12) . ?
C5 H5 0.9500 . ?
C6 N2 1.344(11) . ?
C6 C7 1.456(12) . ?
C7 C8 1.370(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(12) . ?
C8 H8 0.9500 . ?
C9 N2 1.388(11) . ?
C9 C10 1.400(12) . ?
C10 C17 1.394(12) . ?
C10 C11 1.505(11) . ?
C11 C12 1.383(13) . ?
C11 C16 1.390(12) . ?
C12 F1 1.338(10) . ?
C12 C13 1.366(13) . ?
C13 F2 1.355(11) . ?
C13 C14 1.355(14) . ?
C14 F3 1.364(10) . ?
C14 C15 1.374(14) . ?
C15 F4 1.344(10) . ?
C15 C16 1.369(13) . ?
C16 F5 1.335(11) . ?
C17 N3 1.383(11) . ?
C17 C18 1.444(12) . ?
C18 C19 1.357(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(12) . ?
C19 H19 0.9500 . ?
C20 N3 1.341(11) . ?
C20 C21 1.455(12) . ?
C21 N4 1.255(11) . ?
C21 H21 0.9500 . ?
C22 C25 1.522(13) . ?
C22 N4 1.524(11) . ?
C22 C24 1.526(13) . ?
C22 C23 1.534(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.390(17) . ?
C26 C30 1.431(15) . ?
C26 Ti1 2.396(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(16) . ?
C27 Ti1 2.392(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(17) . ?
C28 Ti1 2.370(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(15) . ?
C29 Ti1 2.428(10) . ?
C29 H29 0.9500 . ?
C30 Ti1 2.401(10) . ?
C30 H30 0.9500 . ?
C31 C35 1.374(16) . ?
C31 C32 1.408(18) . ?
C31 Ti1 2.380(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.423(16) . ?
C32 Ti1 2.424(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(16) . ?
C33 Ti1 2.434(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(16) . ?
C34 Ti1 2.389(10) . ?
C34 H34 0.9500 . ?
C35 Ti1 2.349(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(14) . ?
C36 C40 1.422(14) . ?
C36 Ti2 2.420(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(14) . ?
C37 Ti2 2.406(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(14) . ?
C38 Ti2 2.396(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(15) . ?
C39 Ti2 2.392(9) . ?
C39 H39 0.9500 . ?
C40 Ti2 2.384(9) . ?
C40 H40 0.9500 . ?
C41 C45 1.405(14) . ?
C41 C42 1.421(14) . ?
C41 Ti2 2.397(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.401(14) . ?
C42 Ti2 2.371(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(14) . ?
C43 Ti2 2.404(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(14) . ?
C44 Ti2 2.412(9) . ?
C44 H44 0.9500 . ?
C45 Ti2 2.396(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
N1 U1 2.807(7) . ?
N2 U1 2.531(7) . ?
N3 U1 2.532(7) . ?
N4 U1 2.815(7) . ?
O1 Ti1 1.841(7) . ?
O1 U1 2.066(7) . ?
O2 Ti2 1.843(7) . ?
O2 U1 2.061(6) . ?
Cl1 Ti1 2.374(3) . ?
Cl2 Ti2 2.374(3) . ?
Cl3 U1 2.713(2) . ?

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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 N1 115.6(8) . . ?
C3 C4 C1 110.6(9) . . ?
N1 C4 C1 107.3(8) . . ?
C3 C4 C2 108.1(9) . . ?
N1 C4 C2 104.3(8) . . ?
C1 C4 C2 110.9(8) . . ?
N1 C5 C6 121.8(9) . . ?
N1 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
N2 C6 C5 123.8(8) . . ?
N2 C6 C7 110.7(8) . . ?
C5 C6 C7 124.9(8) . . ?
C8 C7 C6 105.5(8) . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
C7 C8 C9 107.3(8) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 123.6(8) . . ?
N2 C9 C8 110.4(8) . . ?
C10 C9 C8 126.0(8) . . ?
C17 C10 C9 127.3(8) . . ?
C17 C10 C11 116.3(8) . . ?
C9 C10 C11 116.4(8) . . ?
C12 C11 C16 116.9(8) . . ?
C12 C11 C10 122.6(8) . . ?
C16 C11 C10 120.4(8) . . ?
F1 C12 C13 119.8(9) . . ?
F1 C12 C11 118.9(8) . . ?
C13 C12 C11 121.3(9) . . ?
F2 C13 C14 119.8(9) . . ?
F2 C13 C12 119.6(10) . . ?
C14 C13 C12 120.6(10) . . ?
C13 C14 F3 119.7(9) . . ?
C13 C14 C15 120.0(9) . . ?
F3 C14 C15 120.3(9) . . ?
F4 C15 C16 121.6(9) . . ?
F4 C15 C14 119.0(9) . . ?
C16 C15 C14 119.4(9) . . ?
F5 C16 C15 117.8(8) . . ?
F5 C16 C11 120.4(8) . . ?
C15 C16 C11 121.7(9) . . ?
N3 C17 C10 125.0(8) . . ?
N3 C17 C18 110.5(7) . . ?
C10 C17 C18 124.5(8) . . ?
C19 C18 C17 105.0(8) . . ?
C19 C18 H18 127.5 . . ?
C17 C18 H18 127.5 . . ?
C18 C19 C20 107.5(8) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
N3 C20 C19 112.5(8) . . ?
N3 C20 C21 121.1(8) . . ?
C19 C20 C21 126.3(8) . . ?
N4 C21 C20 122.3(8) . . ?
N4 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C25 C22 N4 106.5(7) . . ?
C25 C22 C24 111.4(9) . . ?
N4 C22 C24 106.0(7) . . ?
C25 C22 C23 109.7(8) . . ?
N4 C22 C23 115.2(8) . . ?
C24 C22 C23 108.1(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C30 107.5(10) . . ?
C27 C26 Ti1 73.0(6) . . ?
C30 C26 Ti1 72.8(6) . . ?
C27 C26 H26 126.2 . . ?
C30 C26 H26 126.2 . . ?
Ti1 C26 H26 119.8 . . ?
C26 C27 C28 107.3(11) . . ?
C26 C27 Ti1 73.3(7) . . ?
C28 C27 Ti1 72.0(6) . . ?
C26 C27 H27 126.4 . . ?
C28 C27 H27 126.4 . . ?
Ti1 C27 H27 120.2 . . ?
C29 C28 C27 109.1(11) . . ?
C29 C28 Ti1 75.4(6) . . ?
C27 C28 Ti1 73.7(6) . . ?
C29 C28 H28 125.4 . . ?
C27 C28 H28 125.5 . . ?
Ti1 C28 H28 117.3 . . ?
C30 C29 C28 107.9(11) . . ?
C30 C29 Ti1 72.4(6) . . ?
C28 C29 Ti1 70.9(6) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 H29 126.0 . . ?
Ti1 C29 H29 122.4 . . ?
C29 C30 C26 108.1(11) . . ?
C29 C30 Ti1 74.5(6) . . ?
C26 C30 Ti1 72.5(6) . . ?
C29 C30 H30 126.0 . . ?
C26 C30 H30 126.0 . . ?
Ti1 C30 H30 118.9 . . ?
C35 C31 C32 108.7(11) . . ?
C35 C31 Ti1 71.9(7) . . ?
C32 C31 Ti1 74.7(6) . . ?
C35 C31 H31 125.6 . . ?
C32 C31 H31 125.6 . . ?
Ti1 C31 H31 119.6 . . ?
C31 C32 C33 106.3(12) . . ?
C31 C32 Ti1 71.3(7) . . ?
C33 C32 Ti1 73.3(7) . . ?
C31 C32 H32 126.8 . . ?
C33 C32 H32 126.8 . . ?
Ti1 C32 H32 120.5 . . ?
C34 C33 C32 108.4(12) . . ?
C34 C33 Ti1 71.4(6) . . ?
C32 C33 Ti1 72.6(6) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
Ti1 C33 H33 121.9 . . ?
C35 C34 C33 107.1(11) . . ?
C35 C34 Ti1 71.3(6) . . ?
C33 C34 Ti1 74.9(6) . . ?
C35 C34 H34 126.4 . . ?
C33 C34 H34 126.4 . . ?
Ti1 C34 H34 119.3 . . ?
C31 C35 C34 109.4(12) . . ?
C31 C35 Ti1 74.4(6) . . ?
C34 C35 Ti1 74.4(6) . . ?
C31 C35 H35 125.3 . . ?
C34 C35 H35 125.3 . . ?
Ti1 C35 H35 117.7 . . ?
C37 C36 C40 107.9(10) . . ?
C37 C36 Ti2 72.8(6) . . ?
C40 C36 Ti2 71.4(5) . . ?
C37 C36 H36 126.1 . . ?
C40 C36 H36 126.1 . . ?
Ti2 C36 H36 121.4 . . ?
C36 C37 C38 108.3(9) . . ?
C36 C37 Ti2 74.0(6) . . ?
C38 C37 Ti2 72.6(5) . . ?
C36 C37 H37 125.8 . . ?
C38 C37 H37 125.8 . . ?
Ti2 C37 H37 119.4 . . ?
C39 C38 C37 108.4(10) . . ?
C39 C38 Ti2 73.1(6) . . ?
C37 C38 Ti2 73.4(5) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
Ti2 C38 H38 119.5 . . ?
C38 C39 C40 108.3(10) . . ?
C38 C39 Ti2 73.4(5) . . ?
C40 C39 Ti2 72.6(5) . . ?
C38 C39 H39 125.9 . . ?
C40 C39 H39 125.9 . . ?
Ti2 C39 H39 119.9 . . ?
C39 C40 C36 107.1(9) . . ?
C39 C40 Ti2 73.2(5) . . ?
C36 C40 Ti2 74.2(5) . . ?
C39 C40 H40 126.5 . . ?
C36 C40 H40 126.5 . . ?
Ti2 C40 H40 118.1 . . ?
C45 C41 C42 107.6(9) . . ?
C45 C41 Ti2 72.9(6) . . ?
C42 C41 Ti2 71.7(5) . . ?
C45 C41 H41 126.2 . . ?
C42 C41 H41 126.2 . . ?
Ti2 C41 H41 121.0 . . ?
C43 C42 C41 107.7(9) . . ?
C43 C42 Ti2 74.2(5) . . ?
C41 C42 Ti2 73.7(6) . . ?
C43 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
Ti2 C42 H42 118.0 . . ?
C44 C43 C42 108.5(9) . . ?
C44 C43 Ti2 73.4(5) . . ?
C42 C43 Ti2 71.7(5) . . ?
C44 C43 H43 125.7 . . ?
C42 C43 H43 125.7 . . ?
Ti2 C43 H43 120.9 . . ?
C43 C44 C45 108.0(9) . . ?
C43 C44 Ti2 72.8(5) . . ?
C45 C44 Ti2 72.3(6) . . ?
C43 C44 H44 126.0 . . ?
C45 C44 H44 126.0 . . ?
Ti2 C44 H44 120.7 . . ?
C41 C45 C44 108.1(9) . . ?
C41 C45 Ti2 73.0(6) . . ?
C44 C45 Ti2 73.6(5) . . ?
C41 C45 H45 125.9 . . ?
C44 C45 H45 125.9 . . ?
Ti2 C45 H45 119.3 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 H46 120.0 . . ?
C51 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C5 N1 C4 115.7(8) . . ?
C5 N1 U1 110.7(6) . . ?
C4 N1 U1 133.5(5) . . ?
C6 N2 C9 106.0(7) . . ?
C6 N2 U1 116.7(5) . . ?
C9 N2 U1 136.8(6) . . ?
C20 N3 C17 104.5(7) . . ?
C20 N3 U1 118.6(5) . . ?
C17 N3 U1 135.6(6) . . ?
C21 N4 C22 116.0(8) . . ?
C21 N4 U1 111.7(6) . . ?
C22 N4 U1 132.0(5) . . ?
Ti1 O1 U1 170.9(4) . . ?
Ti2 O2 U1 169.1(3) . . ?
O1 Ti1 C35 108.2(3) . . ?
O1 Ti1 C28 96.6(4) . . ?
C35 Ti1 C28 83.3(5) . . ?
O1 Ti1 Cl1 95.4(2) . . ?
C35 Ti1 Cl1 133.0(4) . . ?
C28 Ti1 Cl1 134.6(3) . . ?
O1 Ti1 C31 79.3(3) . . ?
C35 Ti1 C31 33.8(4) . . ?
C28 Ti1 C31 103.8(5) . . ?
Cl1 Ti1 C31 121.4(4) . . ?
O1 Ti1 C34 135.6(3) . . ?
C35 Ti1 C34 34.3(4) . . ?
C28 Ti1 C34 98.9(5) . . ?
Cl1 Ti1 C34 102.4(3) . . ?
C31 Ti1 C34 56.6(4) . . ?
O1 Ti1 C27 130.4(4) . . ?
C35 Ti1 C27 79.2(4) . . ?
C28 Ti1 C27 34.2(4) . . ?
Cl1 Ti1 C27 115.3(3) . . ?
C31 Ti1 C27 111.3(5) . . ?
C34 Ti1 C27 76.7(4) . . ?
O1 Ti1 C26 130.0(3) . . ?
C35 Ti1 C26 108.8(4) . . ?
C28 Ti1 C26 56.3(4) . . ?
Cl1 Ti1 C26 83.0(3) . . ?
C31 Ti1 C26 142.5(4) . . ?
C34 Ti1 C26 92.7(4) . . ?
C27 Ti1 C26 33.8(4) . . ?
O1 Ti1 C30 95.7(3) . . ?
C35 Ti1 C30 135.1(5) . . ?
C28 Ti1 C30 55.9(4) . . ?
Cl1 Ti1 C30 79.4(3) . . ?
C31 Ti1 C30 158.8(5) . . ?
C34 Ti1 C30 127.3(4) . . ?
C27 Ti1 C30 56.7(4) . . ?
C26 Ti1 C30 34.7(4) . . ?
O1 Ti1 C32 84.2(3) . . ?
C35 Ti1 C32 56.5(5) . . ?
C28 Ti1 C32 137.2(5) . . ?
Cl1 Ti1 C32 87.4(3) . . ?
C31 Ti1 C32 34.1(4) . . ?
C34 Ti1 C32 56.8(4) . . ?
C27 Ti1 C32 132.2(4) . . ?
C26 Ti1 C32 145.1(4) . . ?
C30 Ti1 C32 166.8(4) . . ?
O1 Ti1 C29 77.9(3) . . ?
C35 Ti1 C29 115.6(5) . . ?
C28 Ti1 C29 33.7(4) . . ?
Cl1 Ti1 C29 108.7(3) . . ?
C31 Ti1 C29 126.4(5) . . ?
C34 Ti1 C29 131.2(4) . . ?
C27 Ti1 C29 56.4(4) . . ?
C26 Ti1 C29 56.2(4) . . ?
C30 Ti1 C29 33.1(4) . . ?
C32 Ti1 C29 156.8(4) . . ?
O1 Ti1 C33 117.2(3) . . ?
C35 Ti1 C33 56.1(5) . . ?
C28 Ti1 C33 132.6(5) . . ?
Cl1 Ti1 C33 77.0(3) . . ?
C31 Ti1 C33 56.1(4) . . ?
C34 Ti1 C33 33.7(4) . . ?
C27 Ti1 C33 107.5(4) . . ?
C26 Ti1 C33 111.1(4) . . ?
C30 Ti1 C33 140.9(4) . . ?
C32 Ti1 C33 34.1(4) . . ?
C29 Ti1 C33 163.8(4) . . ?
O2 Ti2 C42 105.8(3) . . ?
O2 Ti2 Cl2 95.3(2) . . ?
C42 Ti2 Cl2 134.9(3) . . ?
O2 Ti2 C40 95.7(3) . . ?
C42 Ti2 C40 82.7(3) . . ?
Cl2 Ti2 C40 134.9(3) . . ?
O2 Ti2 C39 129.5(3) . . ?
C42 Ti2 C39 80.2(4) . . ?
Cl2 Ti2 C39 115.8(3) . . ?
C40 Ti2 C39 34.2(4) . . ?
O2 Ti2 C45 119.8(3) . . ?
C42 Ti2 C45 57.2(4) . . ?
Cl2 Ti2 C45 77.7(3) . . ?
C40 Ti2 C45 131.1(4) . . ?
C39 Ti2 C45 105.7(4) . . ?
O2 Ti2 C38 129.7(3) . . ?
C42 Ti2 C38 109.9(4) . . ?
Cl2 Ti2 C38 83.7(3) . . ?
C40 Ti2 C38 56.3(4) . . ?
C39 Ti2 C38 33.4(3) . . ?
C45 Ti2 C38 109.1(4) . . ?
O2 Ti2 C41 135.2(3) . . ?
C42 Ti2 C41 34.7(3) . . ?
Cl2 Ti2 C41 105.2(3) . . ?
C40 Ti2 C41 97.0(3) . . ?
C39 Ti2 C41 75.7(4) . . ?
C45 Ti2 C41 34.1(3) . . ?
C38 Ti2 C41 92.3(4) . . ?
O2 Ti2 C43 78.6(3) . . ?
C42 Ti2 C43 34.1(3) . . ?
Cl2 Ti2 C43 119.4(3) . . ?
C40 Ti2 C43 105.6(4) . . ?
C39 Ti2 C43 113.4(4) . . ?
C45 Ti2 C43 56.5(4) . . ?
C38 Ti2 C43 144.0(4) . . ?
C41 Ti2 C43 56.7(3) . . ?
O2 Ti2 C37 96.3(3) . . ?
C42 Ti2 C37 135.3(3) . . ?
Cl2 Ti2 C37 79.0(3) . . ?
C40 Ti2 C37 56.4(3) . . ?
C39 Ti2 C37 56.1(4) . . ?
C45 Ti2 C37 138.4(4) . . ?
C38 Ti2 C37 34.0(4) . . ?
C41 Ti2 C37 126.2(4) . . ?
C43 Ti2 C37 161.0(4) . . ?
O2 Ti2 C44 86.4(3) . . ?
C42 Ti2 C44 56.7(3) . . ?
Cl2 Ti2 C44 86.1(2) . . ?
C40 Ti2 C44 138.1(3) . . ?
C39 Ti2 C44 131.7(4) . . ?
C45 Ti2 C44 34.1(3) . . ?
C38 Ti2 C44 143.1(4) . . ?
C41 Ti2 C44 56.5(3) . . ?
C43 Ti2 C44 33.8(3) . . ?
C37 Ti2 C44 165.1(4) . . ?
O2 Ti2 C36 77.4(3) . . ?
C42 Ti2 C36 115.6(3) . . ?
Cl2 Ti2 C36 107.7(3) . . ?
C40 Ti2 C36 34.4(3) . . ?
C39 Ti2 C36 56.4(4) . . ?
C45 Ti2 C36 162.0(4) . . ?
C38 Ti2 C36 55.8(4) . . ?
C41 Ti2 C36 130.0(3) . . ?
C43 Ti2 C36 128.5(4) . . ?
C37 Ti2 C36 33.2(3) . . ?
C44 Ti2 C36 159.4(4) . . ?
O2 U1 O1 177.0(2) . . ?
O2 U1 N2 93.0(2) . . ?
O1 U1 N2 87.9(2) . . ?
O2 U1 N3 87.8(2) . . ?
O1 U1 N3 95.2(2) . . ?
N2 U1 N3 70.0(2) . . ?
O2 U1 Cl3 89.58(17) . . ?
O1 U1 Cl3 88.03(17) . . ?
N2 U1 Cl3 145.04(16) . . ?
N3 U1 Cl3 144.92(16) . . ?
O2 U1 N1 85.9(2) . . ?
O1 U1 N1 91.9(2) . . ?
N2 U1 N1 64.7(2) . . ?
N3 U1 N1 133.8(2) . . ?
Cl3 U1 N1 80.78(15) . . ?
O2 U1 N4 90.7(2) . . ?
O1 U1 N4 90.8(2) . . ?
N2 U1 N4 133.1(2) . . ?
N3 U1 N4 63.4(2) . . ?
Cl3 U1 N4 81.68(15) . . ?
N1 U1 N4 162.2(2) . . ?

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 C5 C6 N2 -3.8(15) . . . . ?
N1 C5 C6 C7 -174.4(9) . . . . ?
N2 C6 C7 C8 1.0(12) . . . . ?
C5 C6 C7 C8 172.6(9) . . . . ?
C6 C7 C8 C9 -1.3(11) . . . . ?
C7 C8 C9 N2 1.3(12) . . . . ?
C7 C8 C9 C10 -175.9(9) . . . . ?
N2 C9 C10 C17 4.1(15) . . . . ?
C8 C9 C10 C17 -179.0(9) . . . . ?
N2 C9 C10 C11 -174.0(8) . . . . ?
C8 C9 C10 C11 2.9(14) . . . . ?
C17 C10 C11 C12 -100.0(11) . . . . ?
C9 C10 C11 C12 78.3(12) . . . . ?
C17 C10 C11 C16 77.8(11) . . . . ?
C9 C10 C11 C16 -103.9(10) . . . . ?
C16 C11 C12 F1 -179.3(8) . . . . ?
C10 C11 C12 F1 -1.5(14) . . . . ?
C16 C11 C12 C13 1.1(14) . . . . ?
C10 C11 C12 C13 179.0(9) . . . . ?
F1 C12 C13 F2 1.3(15) . . . . ?
C11 C12 C13 F2 -179.2(9) . . . . ?
F1 C12 C13 C14 -178.3(9) . . . . ?
C11 C12 C13 C14 1.2(15) . . . . ?
F2 C13 C14 F3 -0.4(14) . . . . ?
C12 C13 C14 F3 179.3(8) . . . . ?
F2 C13 C14 C15 178.6(9) . . . . ?
C12 C13 C14 C15 -1.7(15) . . . . ?
C13 C14 C15 F4 -178.2(9) . . . . ?
F3 C14 C15 F4 0.8(14) . . . . ?
C13 C14 C15 C16 -0.1(14) . . . . ?
F3 C14 C15 C16 178.9(8) . . . . ?
F4 C15 C16 F5 -1.2(14) . . . . ?
C14 C15 C16 F5 -179.3(8) . . . . ?
F4 C15 C16 C11 -179.4(8) . . . . ?
C14 C15 C16 C11 2.6(14) . . . . ?
C12 C11 C16 F5 178.9(8) . . . . ?
C10 C11 C16 F5 1.0(13) . . . . ?
C12 C11 C16 C15 -3.0(14) . . . . ?
C10 C11 C16 C15 179.1(8) . . . . ?
C9 C10 C17 N3 9.2(15) . . . . ?
C11 C10 C17 N3 -172.7(8) . . . . ?
C9 C10 C17 C18 -170.3(9) . . . . ?
C11 C10 C17 C18 7.8(13) . . . . ?
N3 C17 C18 C19 1.1(11) . . . . ?
C10 C17 C18 C19 -179.4(9) . . . . ?
C17 C18 C19 C20 -0.2(11) . . . . ?
C18 C19 C20 N3 -0.9(12) . . . . ?
C18 C19 C20 C21 174.4(9) . . . . ?
N3 C20 C21 N4 -3.4(14) . . . . ?
C19 C20 C21 N4 -178.3(10) . . . . ?
C30 C26 C27 C28 -0.6(13) . . . . ?
Ti1 C26 C27 C28 64.5(8) . . . . ?
C30 C26 C27 Ti1 -65.1(8) . . . . ?
C26 C27 C28 C29 2.4(13) . . . . ?
Ti1 C27 C28 C29 67.7(8) . . . . ?
C26 C27 C28 Ti1 -65.3(8) . . . . ?
C27 C28 C29 C30 -3.3(13) . . . . ?
Ti1 C28 C29 C30 63.3(8) . . . . ?
C27 C28 C29 Ti1 -66.6(8) . . . . ?
C28 C29 C30 C26 2.9(12) . . . . ?
Ti1 C29 C30 C26 65.2(7) . . . . ?
C28 C29 C30 Ti1 -62.4(8) . . . . ?
C27 C26 C30 C29 -1.4(13) . . . . ?
Ti1 C26 C30 C29 -66.6(8) . . . . ?
C27 C26 C30 Ti1 65.2(8) . . . . ?
C35 C31 C32 C33 -1.2(13) . . . . ?
Ti1 C31 C32 C33 -65.5(7) . . . . ?
C35 C31 C32 Ti1 64.3(8) . . . . ?
C31 C32 C33 C34 1.3(12) . . . . ?
Ti1 C32 C33 C34 -62.8(8) . . . . ?
C31 C32 C33 Ti1 64.1(7) . . . . ?
C32 C33 C34 C35 -0.9(13) . . . . ?
Ti1 C33 C34 C35 -64.5(8) . . . . ?
C32 C33 C34 Ti1 63.6(8) . . . . ?
C32 C31 C35 C34 0.6(14) . . . . ?
Ti1 C31 C35 C34 66.8(8) . . . . ?
C32 C31 C35 Ti1 -66.1(8) . . . . ?
C33 C34 C35 C31 0.2(14) . . . . ?
Ti1 C34 C35 C31 -66.8(9) . . . . ?
C33 C34 C35 Ti1 66.9(8) . . . . ?
C40 C36 C37 C38 1.8(11) . . . . ?
Ti2 C36 C37 C38 65.0(7) . . . . ?
C40 C36 C37 Ti2 -63.2(6) . . . . ?
C36 C37 C38 C39 -0.7(11) . . . . ?
Ti2 C37 C38 C39 65.2(7) . . . . ?
C36 C37 C38 Ti2 -65.9(7) . . . . ?
C37 C38 C39 C40 -0.7(11) . . . . ?
Ti2 C38 C39 C40 64.7(7) . . . . ?
C37 C38 C39 Ti2 -65.4(7) . . . . ?
C38 C39 C40 C36 1.8(11) . . . . ?
Ti2 C39 C40 C36 67.1(6) . . . . ?
C38 C39 C40 Ti2 -65.3(7) . . . . ?
C37 C36 C40 C39 -2.2(11) . . . . ?
Ti2 C36 C40 C39 -66.4(7) . . . . ?
C37 C36 C40 Ti2 64.2(7) . . . . ?
C45 C41 C42 C43 -2.4(11) . . . . ?
Ti2 C41 C42 C43 -67.0(7) . . . . ?
C45 C41 C42 Ti2 64.6(7) . . . . ?
C41 C42 C43 C44 1.9(11) . . . . ?
Ti2 C42 C43 C44 -64.7(7) . . . . ?
C41 C42 C43 Ti2 66.6(7) . . . . ?
C42 C43 C44 C45 -0.7(11) . . . . ?
Ti2 C43 C44 C45 -64.2(7) . . . . ?
C42 C43 C44 Ti2 63.5(7) . . . . ?
C42 C41 C45 C44 2.0(11) . . . . ?
Ti2 C41 C45 C44 65.7(7) . . . . ?
C42 C41 C45 Ti2 -63.7(7) . . . . ?
C43 C44 C45 C41 -0.8(11) . . . . ?
Ti2 C44 C45 C41 -65.3(7) . . . . ?
C43 C44 C45 Ti2 64.5(6) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C6 C5 N1 C4 174.3(9) . . . . ?
C6 C5 N1 U1 -8.3(11) . . . . ?
C3 C4 N1 C5 -15.0(13) . . . . ?
C1 C4 N1 C5 108.8(10) . . . . ?
C2 C4 N1 C5 -133.5(9) . . . . ?
C3 C4 N1 U1 168.4(7) . . . . ?
C1 C4 N1 U1 -67.8(11) . . . . ?
C2 C4 N1 U1 49.9(11) . . . . ?
C5 C6 N2 C9 -172.0(9) . . . . ?
C7 C6 N2 C9 -0.2(10) . . . . ?
C5 C6 N2 U1 15.3(12) . . . . ?
C7 C6 N2 U1 -172.9(6) . . . . ?
C10 C9 N2 C6 176.6(9) . . . . ?
C8 C9 N2 C6 -0.7(10) . . . . ?
C10 C9 N2 U1 -12.9(14) . . . . ?
C8 C9 N2 U1 169.8(7) . . . . ?
C19 C20 N3 C17 1.5(10) . . . . ?
C21 C20 N3 C17 -174.0(8) . . . . ?
C19 C20 N3 U1 -167.5(6) . . . . ?
C21 C20 N3 U1 16.9(11) . . . . ?
C10 C17 N3 C20 178.9(9) . . . . ?
C18 C17 N3 C20 -1.6(10) . . . . ?
C10 C17 N3 U1 -14.9(14) . . . . ?
C18 C17 N3 U1 164.6(6) . . . . ?
C20 C21 N4 C22 174.2(8) . . . . ?
C20 C21 N4 U1 -9.9(11) . . . . ?
C25 C22 N4 C21 107.8(9) . . . . ?
C24 C22 N4 C21 -133.5(9) . . . . ?
C23 C22 N4 C21 -14.0(13) . . . . ?
C25 C22 N4 U1 -67.1(10) . . . . ?
C24 C22 N4 U1 51.7(10) . . . . ?
C23 C22 N4 U1 171.1(7) . . . . ?
U1 O1 Ti1 C35 98(2) . . . . ?
U1 O1 Ti1 C28 -177(2) . . . . ?
U1 O1 Ti1 Cl1 -40(2) . . . . ?
U1 O1 Ti1 C31 81(2) . . . . ?
U1 O1 Ti1 C34 74(2) . . . . ?
U1 O1 Ti1 C27 -170(2) . . . . ?
U1 O1 Ti1 C26 -126(2) . . . . ?
U1 O1 Ti1 C30 -120(2) . . . . ?
U1 O1 Ti1 C32 46(2) . . . . ?
U1 O1 Ti1 C29 -148(2) . . . . ?
U1 O1 Ti1 C33 38(2) . . . . ?
C31 C35 Ti1 O1 -32.7(9) . . . . ?
C34 C35 Ti1 O1 -148.6(7) . . . . ?
C31 C35 Ti1 C28 -127.5(9) . . . . ?
C34 C35 Ti1 C28 116.6(8) . . . . ?
C31 C35 Ti1 Cl1 83.5(9) . . . . ?
C34 C35 Ti1 Cl1 -32.4(9) . . . . ?
C34 C35 Ti1 C31 -115.8(12) . . . . ?
C31 C35 Ti1 C34 115.8(12) . . . . ?
C31 C35 Ti1 C27 -161.9(9) . . . . ?
C34 C35 Ti1 C27 82.2(8) . . . . ?
C31 C35 Ti1 C26 -178.5(8) . . . . ?
C34 C35 Ti1 C26 65.7(8) . . . . ?
C31 C35 Ti1 C30 -151.1(8) . . . . ?
C34 C35 Ti1 C30 93.0(9) . . . . ?
C31 C35 Ti1 C32 37.1(8) . . . . ?
C34 C35 Ti1 C32 -78.7(8) . . . . ?
C31 C35 Ti1 C29 -117.7(9) . . . . ?
C34 C35 Ti1 C29 126.4(7) . . . . ?
C31 C35 Ti1 C33 78.3(9) . . . . ?
C34 C35 Ti1 C33 -37.5(7) . . . . ?
C29 C28 Ti1 O1 56.4(7) . . . . ?
C27 C28 Ti1 O1 171.7(8) . . . . ?
C29 C28 Ti1 C35 164.0(7) . . . . ?
C27 C28 Ti1 C35 -80.7(8) . . . . ?
C29 C28 Ti1 Cl1 -48.0(9) . . . . ?
C27 C28 Ti1 Cl1 67.4(10) . . . . ?
C29 C28 Ti1 C31 137.0(7) . . . . ?
C27 C28 Ti1 C31 -107.7(8) . . . . ?
C29 C28 Ti1 C34 -165.4(7) . . . . ?
C27 C28 Ti1 C34 -50.0(8) . . . . ?
C29 C28 Ti1 C27 -115.4(11) . . . . ?
C29 C28 Ti1 C26 -78.1(8) . . . . ?
C27 C28 Ti1 C26 37.3(7) . . . . ?
C29 C28 Ti1 C30 -36.0(7) . . . . ?
C27 C28 Ti1 C30 79.4(8) . . . . ?
C29 C28 Ti1 C32 145.0(7) . . . . ?
C27 C28 Ti1 C32 -99.7(9) . . . . ?
C27 C28 Ti1 C29 115.4(11) . . . . ?
C29 C28 Ti1 C33 -166.6(7) . . . . ?
C27 C28 Ti1 C33 -51.2(10) . . . . ?
C35 C31 Ti1 O1 148.5(9) . . . . ?
C32 C31 Ti1 O1 -95.4(7) . . . . ?
C32 C31 Ti1 C35 116.1(11) . . . . ?
C35 C31 Ti1 C28 54.2(9) . . . . ?
C32 C31 Ti1 C28 170.3(7) . . . . ?
C35 C31 Ti1 Cl1 -121.6(8) . . . . ?
C32 C31 Ti1 Cl1 -5.6(8) . . . . ?
C35 C31 Ti1 C34 -37.4(8) . . . . ?
C32 C31 Ti1 C34 78.7(8) . . . . ?
C35 C31 Ti1 C27 19.1(10) . . . . ?
C32 C31 Ti1 C27 135.2(7) . . . . ?
C35 C31 Ti1 C26 2.4(13) . . . . ?
C32 C31 Ti1 C26 118.5(8) . . . . ?
C35 C31 Ti1 C30 70.5(14) . . . . ?
C32 C31 Ti1 C30 -173.4(10) . . . . ?
C35 C31 Ti1 C32 -116.1(11) . . . . ?
C35 C31 Ti1 C29 82.3(9) . . . . ?
C32 C31 Ti1 C29 -161.7(7) . . . . ?
C35 C31 Ti1 C33 -78.2(9) . . . . ?
C32 C31 Ti1 C33 37.9(7) . . . . ?
C35 C34 Ti1 O1 45.1(10) . . . . ?
C33 C34 Ti1 O1 -69.3(9) . . . . ?
C33 C34 Ti1 C35 -114.4(11) . . . . ?
C35 C34 Ti1 C28 -64.0(8) . . . . ?
C33 C34 Ti1 C28 -178.4(7) . . . . ?
C35 C34 Ti1 Cl1 156.4(7) . . . . ?
C33 C34 Ti1 Cl1 41.9(7) . . . . ?
C35 C34 Ti1 C31 36.8(8) . . . . ?
C33 C34 Ti1 C31 -77.6(8) . . . . ?
C35 C34 Ti1 C27 -90.3(8) . . . . ?
C33 C34 Ti1 C27 155.3(8) . . . . ?
C35 C34 Ti1 C26 -120.2(8) . . . . ?
C33 C34 Ti1 C26 125.3(8) . . . . ?
C35 C34 Ti1 C30 -117.6(8) . . . . ?
C33 C34 Ti1 C30 128.0(7) . . . . ?
C35 C34 Ti1 C32 77.8(8) . . . . ?
C33 C34 Ti1 C32 -36.6(7) . . . . ?
C35 C34 Ti1 C29 -74.7(9) . . . . ?
C33 C34 Ti1 C29 170.9(7) . . . . ?
C35 C34 Ti1 C33 114.4(11) . . . . ?
C26 C27 Ti1 O1 104.2(8) . . . . ?
C28 C27 Ti1 O1 -10.8(10) . . . . ?
C26 C27 Ti1 C35 -151.0(8) . . . . ?
C28 C27 Ti1 C35 93.9(9) . . . . ?
C26 C27 Ti1 C28 115.0(11) . . . . ?
C26 C27 Ti1 Cl1 -18.4(8) . . . . ?
C28 C27 Ti1 Cl1 -133.4(8) . . . . ?
C26 C27 Ti1 C31 -161.7(7) . . . . ?
C28 C27 Ti1 C31 83.3(9) . . . . ?
C26 C27 Ti1 C34 -116.0(8) . . . . ?
C28 C27 Ti1 C34 128.9(9) . . . . ?
C28 C27 Ti1 C26 -115.0(11) . . . . ?
C26 C27 Ti1 C30 38.1(7) . . . . ?
C28 C27 Ti1 C30 -77.0(8) . . . . ?
C26 C27 Ti1 C32 -129.5(7) . . . . ?
C28 C27 Ti1 C32 115.5(9) . . . . ?
C26 C27 Ti1 C29 78.0(8) . . . . ?
C28 C27 Ti1 C29 -37.0(7) . . . . ?
C26 C27 Ti1 C33 -102.0(7) . . . . ?
C28 C27 Ti1 C33 143.0(8) . . . . ?
C27 C26 Ti1 O1 -105.5(8) . . . . ?
C30 C26 Ti1 O1 9.6(9) . . . . ?
C27 C26 Ti1 C35 30.2(8) . . . . ?
C30 C26 Ti1 C35 145.3(7) . . . . ?
C27 C26 Ti1 C28 -37.8(7) . . . . ?
C30 C26 Ti1 C28 77.3(8) . . . . ?
C27 C26 Ti1 Cl1 163.3(7) . . . . ?
C30 C26 Ti1 Cl1 -81.6(7) . . . . ?
C27 C26 Ti1 C31 28.8(11) . . . . ?
C30 C26 Ti1 C31 143.9(8) . . . . ?
C27 C26 Ti1 C34 61.1(8) . . . . ?
C30 C26 Ti1 C34 176.2(7) . . . . ?
C30 C26 Ti1 C27 115.1(10) . . . . ?
C27 C26 Ti1 C30 -115.1(10) . . . . ?
C27 C26 Ti1 C32 88.1(10) . . . . ?
C30 C26 Ti1 C32 -156.8(8) . . . . ?
C27 C26 Ti1 C29 -78.6(8) . . . . ?
C30 C26 Ti1 C29 36.5(7) . . . . ?
C27 C26 Ti1 C33 90.1(8) . . . . ?
C30 C26 Ti1 C33 -154.7(7) . . . . ?
C29 C30 Ti1 O1 -57.5(8) . . . . ?
C26 C30 Ti1 O1 -172.6(7) . . . . ?
C29 C30 Ti1 C35 65.4(9) . . . . ?
C26 C30 Ti1 C35 -49.7(9) . . . . ?
C29 C30 Ti1 C28 36.7(7) . . . . ?
C26 C30 Ti1 C28 -78.4(8) . . . . ?
C29 C30 Ti1 Cl1 -152.0(8) . . . . ?
C26 C30 Ti1 Cl1 92.9(7) . . . . ?
C29 C30 Ti1 C31 17.5(15) . . . . ?
C26 C30 Ti1 C31 -97.6(12) . . . . ?
C29 C30 Ti1 C34 110.4(8) . . . . ?
C26 C30 Ti1 C34 -4.7(9) . . . . ?
C29 C30 Ti1 C27 78.1(8) . . . . ?
C26 C30 Ti1 C27 -37.0(7) . . . . ?
C29 C30 Ti1 C26 115.1(11) . . . . ?
C29 C30 Ti1 C32 -146.2(16) . . . . ?
C26 C30 Ti1 C32 98.7(19) . . . . ?
C26 C30 Ti1 C29 -115.1(11) . . . . ?
C29 C30 Ti1 C33 154.3(7) . . . . ?
C26 C30 Ti1 C33 39.2(11) . . . . ?
C31 C32 Ti1 O1 79.6(7) . . . . ?
C33 C32 Ti1 O1 -166.1(8) . . . . ?
C31 C32 Ti1 C35 -36.8(7) . . . . ?
C33 C32 Ti1 C35 77.5(8) . . . . ?
C31 C32 Ti1 C28 -13.9(10) . . . . ?
C33 C32 Ti1 C28 100.4(9) . . . . ?
C31 C32 Ti1 Cl1 175.3(7) . . . . ?
C33 C32 Ti1 Cl1 -70.4(8) . . . . ?
C33 C32 Ti1 C31 114.3(11) . . . . ?
C31 C32 Ti1 C34 -78.1(7) . . . . ?
C33 C32 Ti1 C34 36.2(7) . . . . ?
C31 C32 Ti1 C27 -62.4(9) . . . . ?
C33 C32 Ti1 C27 51.9(10) . . . . ?
C31 C32 Ti1 C26 -110.9(9) . . . . ?
C33 C32 Ti1 C26 3.4(13) . . . . ?
C31 C32 Ti1 C30 169.6(15) . . . . ?
C33 C32 Ti1 C30 -76.1(19) . . . . ?
C31 C32 Ti1 C29 40.1(14) . . . . ?
C33 C32 Ti1 C29 154.4(10) . . . . ?
C31 C32 Ti1 C33 -114.3(11) . . . . ?
C30 C29 Ti1 O1 120.9(8) . . . . ?
C28 C29 Ti1 O1 -122.2(7) . . . . ?
C30 C29 Ti1 C35 -134.6(7) . . . . ?
C28 C29 Ti1 C35 -17.7(8) . . . . ?
C30 C29 Ti1 C28 -116.9(11) . . . . ?
C30 C29 Ti1 Cl1 29.2(8) . . . . ?
C28 C29 Ti1 Cl1 146.1(6) . . . . ?
C30 C29 Ti1 C31 -172.2(7) . . . . ?
C28 C29 Ti1 C31 -55.3(8) . . . . ?
C30 C29 Ti1 C34 -97.5(9) . . . . ?
C28 C29 Ti1 C34 19.4(9) . . . . ?
C30 C29 Ti1 C27 -79.2(8) . . . . ?
C28 C29 Ti1 C27 37.6(7) . . . . ?
C30 C29 Ti1 C26 -38.4(7) . . . . ?
C28 C29 Ti1 C26 78.5(8) . . . . ?
C28 C29 Ti1 C30 116.9(11) . . . . ?
C30 C29 Ti1 C32 161.2(10) . . . . ?
C28 C29 Ti1 C32 -82.0(13) . . . . ?
C30 C29 Ti1 C33 -79.1(18) . . . . ?
C28 C29 Ti1 C33 37.8(19) . . . . ?
C34 C33 Ti1 O1 132.6(7) . . . . ?
C32 C33 Ti1 O1 15.5(9) . . . . ?
C34 C33 Ti1 C35 38.2(7) . . . . ?
C32 C33 Ti1 C35 -78.9(8) . . . . ?
C34 C33 Ti1 C28 2.2(10) . . . . ?
C32 C33 Ti1 C28 -114.9(8) . . . . ?
C34 C33 Ti1 Cl1 -137.9(7) . . . . ?
C32 C33 Ti1 Cl1 105.0(8) . . . . ?
C34 C33 Ti1 C31 79.1(8) . . . . ?
C32 C33 Ti1 C31 -37.9(7) . . . . ?
C32 C33 Ti1 C34 -117.1(11) . . . . ?
C34 C33 Ti1 C27 -25.2(8) . . . . ?
C32 C33 Ti1 C27 -142.3(8) . . . . ?
C34 C33 Ti1 C26 -60.8(8) . . . . ?
C32 C33 Ti1 C26 -177.9(8) . . . . ?
C34 C33 Ti1 C30 -83.5(10) . . . . ?
C32 C33 Ti1 C30 159.4(8) . . . . ?
C34 C33 Ti1 C32 117.1(11) . . . . ?
C34 C33 Ti1 C29 -25(2) . . . . ?
C32 C33 Ti1 C29 -142.4(14) . . . . ?
U1 O2 Ti2 C42 107.3(19) . . . . ?
U1 O2 Ti2 Cl2 -32.4(19) . . . . ?
U1 O2 Ti2 C40 -168.7(18) . . . . ?
U1 O2 Ti2 C39 -162.5(17) . . . . ?
U1 O2 Ti2 C45 46(2) . . . . ?
U1 O2 Ti2 C38 -118.6(18) . . . . ?
U1 O2 Ti2 C41 85.4(19) . . . . ?
U1 O2 Ti2 C43 86.5(19) . . . . ?
U1 O2 Ti2 C37 -112.0(19) . . . . ?
U1 O2 Ti2 C44 53.3(19) . . . . ?
U1 O2 Ti2 C36 -139.4(19) . . . . ?
C43 C42 Ti2 O2 -38.2(7) . . . . ?
C41 C42 Ti2 O2 -152.5(6) . . . . ?
C43 C42 Ti2 Cl2 76.5(7) . . . . ?
C41 C42 Ti2 Cl2 -37.8(7) . . . . ?
C43 C42 Ti2 C40 -132.1(7) . . . . ?
C41 C42 Ti2 C40 113.6(6) . . . . ?
C43 C42 Ti2 C39 -166.7(7) . . . . ?
C41 C42 Ti2 C39 79.0(6) . . . . ?
C43 C42 Ti2 C45 77.4(7) . . . . ?
C41 C42 Ti2 C45 -36.9(6) . . . . ?
C43 C42 Ti2 C38 177.7(6) . . . . ?
C41 C42 Ti2 C38 63.4(6) . . . . ?
C43 C42 Ti2 C41 114.3(9) . . . . ?
C41 C42 Ti2 C43 -114.3(9) . . . . ?
C43 C42 Ti2 C37 -154.8(6) . . . . ?
C41 C42 Ti2 C37 90.9(7) . . . . ?
C43 C42 Ti2 C44 36.5(6) . . . . ?
C41 C42 Ti2 C44 -77.8(6) . . . . ?
C43 C42 Ti2 C36 -121.5(6) . . . . ?
C41 C42 Ti2 C36 124.2(6) . . . . ?
C39 C40 Ti2 O2 171.5(6) . . . . ?
C36 C40 Ti2 O2 57.7(6) . . . . ?
C39 C40 Ti2 C42 -83.3(7) . . . . ?
C36 C40 Ti2 C42 162.9(7) . . . . ?
C39 C40 Ti2 Cl2 68.1(7) . . . . ?
C36 C40 Ti2 Cl2 -45.7(8) . . . . ?
C36 C40 Ti2 C39 -113.8(9) . . . . ?
C39 C40 Ti2 C45 -50.0(8) . . . . ?
C36 C40 Ti2 C45 -163.8(6) . . . . ?
C39 C40 Ti2 C38 36.6(6) . . . . ?
C36 C40 Ti2 C38 -77.2(7) . . . . ?
C39 C40 Ti2 C41 -51.6(7) . . . . ?
C36 C40 Ti2 C41 -165.4(6) . . . . ?
C39 C40 Ti2 C43 -108.8(6) . . . . ?
C36 C40 Ti2 C43 137.4(6) . . . . ?
C39 C40 Ti2 C37 77.7(7) . . . . ?
C36 C40 Ti2 C37 -36.1(6) . . . . ?
C39 C40 Ti2 C44 -97.6(7) . . . . ?
C36 C40 Ti2 C44 148.6(6) . . . . ?
C39 C40 Ti2 C36 113.8(9) . . . . ?
C38 C39 Ti2 O2 104.9(7) . . . . ?
C40 C39 Ti2 O2 -11.0(8) . . . . ?
C38 C39 Ti2 C42 -152.7(7) . . . . ?
C40 C39 Ti2 C42 91.5(6) . . . . ?
C38 C39 Ti2 Cl2 -17.3(7) . . . . ?
C40 C39 Ti2 Cl2 -133.2(5) . . . . ?
C38 C39 Ti2 C40 115.9(10) . . . . ?
C38 C39 Ti2 C45 -101.0(7) . . . . ?
C40 C39 Ti2 C45 143.2(6) . . . . ?
C40 C39 Ti2 C38 -115.9(10) . . . . ?
C38 C39 Ti2 C41 -117.5(7) . . . . ?
C40 C39 Ti2 C41 126.7(7) . . . . ?
C38 C39 Ti2 C43 -160.8(6) . . . . ?
C40 C39 Ti2 C43 83.4(7) . . . . ?
C38 C39 Ti2 C37 37.3(6) . . . . ?
C40 C39 Ti2 C37 -78.5(7) . . . . ?
C38 C39 Ti2 C44 -126.6(7) . . . . ?
C40 C39 Ti2 C44 117.6(7) . . . . ?
C38 C39 Ti2 C36 77.5(7) . . . . ?
C40 C39 Ti2 C36 -38.4(6) . . . . ?
C41 C45 Ti2 O2 127.8(6) . . . . ?
C44 C45 Ti2 O2 12.4(7) . . . . ?
C41 C45 Ti2 C42 37.6(6) . . . . ?
C44 C45 Ti2 C42 -77.8(6) . . . . ?
C41 C45 Ti2 Cl2 -143.1(6) . . . . ?
C44 C45 Ti2 Cl2 101.5(6) . . . . ?
C41 C45 Ti2 C40 -2.8(8) . . . . ?
C44 C45 Ti2 C40 -118.2(6) . . . . ?
C41 C45 Ti2 C39 -29.4(7) . . . . ?
C44 C45 Ti2 C39 -144.8(6) . . . . ?
C41 C45 Ti2 C38 -64.3(7) . . . . ?
C44 C45 Ti2 C38 -179.7(6) . . . . ?
C44 C45 Ti2 C41 -115.4(9) . . . . ?
C41 C45 Ti2 C43 78.6(7) . . . . ?
C44 C45 Ti2 C43 -36.8(6) . . . . ?
C41 C45 Ti2 C37 -85.6(8) . . . . ?
C44 C45 Ti2 C37 159.0(6) . . . . ?
C41 C45 Ti2 C44 115.4(9) . . . . ?
C41 C45 Ti2 C36 -33.6(15) . . . . ?
C44 C45 Ti2 C36 -149.0(10) . . . . ?
C39 C38 Ti2 O2 -103.9(7) . . . . ?
C37 C38 Ti2 O2 11.9(8) . . . . ?
C39 C38 Ti2 C42 28.8(8) . . . . ?
C37 C38 Ti2 C42 144.6(6) . . . . ?
C39 C38 Ti2 Cl2 164.4(7) . . . . ?
C37 C38 Ti2 Cl2 -79.8(6) . . . . ?
C39 C38 Ti2 C40 -37.4(6) . . . . ?
C37 C38 Ti2 C40 78.4(7) . . . . ?
C37 C38 Ti2 C39 115.8(10) . . . . ?
C39 C38 Ti2 C45 89.8(7) . . . . ?
C37 C38 Ti2 C45 -154.4(6) . . . . ?
C39 C38 Ti2 C41 59.4(7) . . . . ?
C37 C38 Ti2 C41 175.2(6) . . . . ?
C39 C38 Ti2 C43 30.9(10) . . . . ?
C37 C38 Ti2 C43 146.8(7) . . . . ?
C39 C38 Ti2 C37 -115.8(10) . . . . ?
C39 C38 Ti2 C44 89.5(8) . . . . ?
C37 C38 Ti2 C44 -154.7(6) . . . . ?
C39 C38 Ti2 C36 -79.2(7) . . . . ?
C37 C38 Ti2 C36 36.6(6) . . . . ?
C45 C41 Ti2 O2 -76.7(7) . . . . ?
C42 C41 Ti2 O2 39.0(8) . . . . ?
C45 C41 Ti2 C42 -115.8(9) . . . . ?
C45 C41 Ti2 Cl2 37.4(6) . . . . ?
C42 C41 Ti2 Cl2 153.2(5) . . . . ?
C45 C41 Ti2 C40 177.9(6) . . . . ?
C42 C41 Ti2 C40 -66.4(6) . . . . ?
C45 C41 Ti2 C39 150.8(7) . . . . ?
C42 C41 Ti2 C39 -93.4(6) . . . . ?
C42 C41 Ti2 C45 115.8(9) . . . . ?
C45 C41 Ti2 C38 121.5(7) . . . . ?
C42 C41 Ti2 C38 -122.7(6) . . . . ?
C45 C41 Ti2 C43 -78.1(7) . . . . ?
C42 C41 Ti2 C43 37.7(6) . . . . ?
C45 C41 Ti2 C37 124.8(7) . . . . ?
C42 C41 Ti2 C37 -119.4(6) . . . . ?
C45 C41 Ti2 C44 -37.3(6) . . . . ?
C42 C41 Ti2 C44 78.5(6) . . . . ?
C45 C41 Ti2 C36 167.1(6) . . . . ?
C42 C41 Ti2 C36 -77.1(7) . . . . ?
C44 C43 Ti2 O2 -100.8(6) . . . . ?
C42 C43 Ti2 O2 142.6(6) . . . . ?
C44 C43 Ti2 C42 116.6(9) . . . . ?
C44 C43 Ti2 Cl2 -11.1(7) . . . . ?
C42 C43 Ti2 Cl2 -127.7(6) . . . . ?
C44 C43 Ti2 C40 166.4(6) . . . . ?
C42 C43 Ti2 C40 49.8(7) . . . . ?
C44 C43 Ti2 C39 131.0(6) . . . . ?
C42 C43 Ti2 C39 14.4(7) . . . . ?
C44 C43 Ti2 C45 37.1(6) . . . . ?
C42 C43 Ti2 C45 -79.5(7) . . . . ?
C44 C43 Ti2 C38 113.0(7) . . . . ?
C42 C43 Ti2 C38 -3.6(10) . . . . ?
C44 C43 Ti2 C41 78.2(6) . . . . ?
C42 C43 Ti2 C41 -38.4(6) . . . . ?
C44 C43 Ti2 C37 -176.6(10) . . . . ?
C42 C43 Ti2 C37 66.8(13) . . . . ?
C42 C43 Ti2 C44 -116.6(9) . . . . ?
C44 C43 Ti2 C36 -164.3(6) . . . . ?
C42 C43 Ti2 C36 79.1(7) . . . . ?
C36 C37 Ti2 O2 -55.2(6) . . . . ?
C38 C37 Ti2 O2 -170.8(6) . . . . ?
C36 C37 Ti2 C42 64.9(8) . . . . ?
C38 C37 Ti2 C42 -50.8(8) . . . . ?
C36 C37 Ti2 Cl2 -149.4(6) . . . . ?
C38 C37 Ti2 Cl2 94.9(6) . . . . ?
C36 C37 Ti2 C40 37.5(6) . . . . ?
C38 C37 Ti2 C40 -78.1(7) . . . . ?
C36 C37 Ti2 C39 78.9(7) . . . . ?
C38 C37 Ti2 C39 -36.7(6) . . . . ?
C36 C37 Ti2 C45 153.5(6) . . . . ?
C38 C37 Ti2 C45 37.9(9) . . . . ?
C36 C37 Ti2 C38 115.6(9) . . . . ?
C36 C37 Ti2 C41 109.7(7) . . . . ?
C38 C37 Ti2 C41 -5.9(8) . . . . ?
C36 C37 Ti2 C43 17.7(15) . . . . ?
C38 C37 Ti2 C43 -97.9(12) . . . . ?
C36 C37 Ti2 C44 -154.9(12) . . . . ?
C38 C37 Ti2 C44 89.5(15) . . . . ?
C38 C37 Ti2 C36 -115.6(9) . . . . ?
C43 C44 Ti2 O2 74.7(6) . . . . ?
C45 C44 Ti2 O2 -169.3(6) . . . . ?
C43 C44 Ti2 C42 -36.8(6) . . . . ?
C45 C44 Ti2 C42 79.2(7) . . . . ?
C43 C44 Ti2 Cl2 170.3(6) . . . . ?
C45 C44 Ti2 Cl2 -73.7(6) . . . . ?
C43 C44 Ti2 C40 -19.8(9) . . . . ?
C45 C44 Ti2 C40 96.2(8) . . . . ?
C43 C44 Ti2 C39 -68.1(8) . . . . ?
C45 C44 Ti2 C39 48.0(8) . . . . ?
C43 C44 Ti2 C45 -116.0(9) . . . . ?
C43 C44 Ti2 C38 -115.6(7) . . . . ?
C45 C44 Ti2 C38 0.4(9) . . . . ?
C43 C44 Ti2 C41 -78.7(6) . . . . ?
C45 C44 Ti2 C41 37.4(6) . . . . ?
C45 C44 Ti2 C43 116.0(9) . . . . ?
C43 C44 Ti2 C37 175.7(13) . . . . ?
C45 C44 Ti2 C37 -68.3(15) . . . . ?
C43 C44 Ti2 C36 37.0(12) . . . . ?
C45 C44 Ti2 C36 153.0(9) . . . . ?
C37 C36 Ti2 O2 123.2(7) . . . . ?
C40 C36 Ti2 O2 -120.5(7) . . . . ?
C37 C36 Ti2 C42 -135.1(6) . . . . ?
C40 C36 Ti2 C42 -18.8(7) . . . . ?
C37 C36 Ti2 Cl2 31.6(7) . . . . ?
C40 C36 Ti2 Cl2 147.9(6) . . . . ?
C37 C36 Ti2 C40 -116.3(9) . . . . ?
C37 C36 Ti2 C39 -78.1(7) . . . . ?
C40 C36 Ti2 C39 38.2(6) . . . . ?
C37 C36 Ti2 C45 -73.3(14) . . . . ?
C40 C36 Ti2 C45 43.0(15) . . . . ?
C37 C36 Ti2 C38 -37.6(6) . . . . ?
C40 C36 Ti2 C38 78.7(7) . . . . ?
C37 C36 Ti2 C41 -97.2(7) . . . . ?
C40 C36 Ti2 C41 19.1(8) . . . . ?
C37 C36 Ti2 C43 -172.7(6) . . . . ?
C40 C36 Ti2 C43 -56.5(8) . . . . ?
C40 C36 Ti2 C37 116.3(9) . . . . ?
C37 C36 Ti2 C44 161.9(8) . . . . ?
C40 C36 Ti2 C44 -81.8(11) . . . . ?
Ti2 O2 U1 O1 -167(4) . . . . ?
Ti2 O2 U1 N2 -59.5(19) . . . . ?
Ti2 O2 U1 N3 10.4(19) . . . . ?
Ti2 O2 U1 Cl3 155.4(19) . . . . ?
Ti2 O2 U1 N1 -123.8(19) . . . . ?
Ti2 O2 U1 N4 73.7(19) . . . . ?
Ti1 O1 U1 O2 122(4) . . . . ?
Ti1 O1 U1 N2 14(2) . . . . ?
Ti1 O1 U1 N3 -56(2) . . . . ?
Ti1 O1 U1 Cl3 159(2) . . . . ?
Ti1 O1 U1 N1 78(2) . . . . ?
Ti1 O1 U1 N4 -119(2) . . . . ?
C6 N2 U1 O2 -96.7(6) . . . . ?
C9 N2 U1 O2 93.6(9) . . . . ?
C6 N2 U1 O1 80.5(6) . . . . ?
C9 N2 U1 O1 -89.3(9) . . . . ?
C6 N2 U1 N3 176.8(7) . . . . ?
C9 N2 U1 N3 7.0(8) . . . . ?
C6 N2 U1 Cl3 -3.1(8) . . . . ?
C9 N2 U1 Cl3 -172.9(7) . . . . ?
C6 N2 U1 N1 -12.6(6) . . . . ?
C9 N2 U1 N1 177.6(9) . . . . ?
C6 N2 U1 N4 169.6(6) . . . . ?
C9 N2 U1 N4 -0.2(10) . . . . ?
C20 N3 U1 O2 77.4(6) . . . . ?
C17 N3 U1 O2 -87.3(8) . . . . ?
C20 N3 U1 O1 -102.7(6) . . . . ?
C17 N3 U1 O1 92.5(8) . . . . ?
C20 N3 U1 N2 171.4(7) . . . . ?
C17 N3 U1 N2 6.6(8) . . . . ?
C20 N3 U1 Cl3 -8.7(8) . . . . ?
C17 N3 U1 Cl3 -173.4(7) . . . . ?
C20 N3 U1 N1 159.6(6) . . . . ?
C17 N3 U1 N1 -5.2(10) . . . . ?
C20 N3 U1 N4 -14.5(6) . . . . ?
C17 N3 U1 N4 -179.2(9) . . . . ?
C5 N1 U1 O2 106.0(7) . . . . ?
C4 N1 U1 O2 -77.3(8) . . . . ?
C5 N1 U1 O1 -76.1(7) . . . . ?
C4 N1 U1 O1 100.7(8) . . . . ?
C5 N1 U1 N2 10.7(6) . . . . ?
C4 N1 U1 N2 -172.5(9) . . . . ?
C5 N1 U1 N3 23.0(8) . . . . ?
C4 N1 U1 N3 -160.2(8) . . . . ?
C5 N1 U1 Cl3 -163.8(7) . . . . ?
C4 N1 U1 Cl3 13.0(8) . . . . ?
C5 N1 U1 N4 -174.5(7) . . . . ?
C4 N1 U1 N4 2.2(14) . . . . ?
C21 N4 U1 O2 -74.8(6) . . . . ?
C22 N4 U1 O2 100.2(8) . . . . ?
C21 N4 U1 O1 107.8(6) . . . . ?
C22 N4 U1 O1 -77.1(8) . . . . ?
C21 N4 U1 N2 19.9(8) . . . . ?
C22 N4 U1 N2 -165.0(7) . . . . ?
C21 N4 U1 N3 12.4(6) . . . . ?
C22 N4 U1 N3 -172.6(8) . . . . ?
C21 N4 U1 Cl3 -164.3(6) . . . . ?
C22 N4 U1 Cl3 10.8(7) . . . . ?
C21 N4 U1 N1 -153.5(7) . . . . ?
C22 N4 U1 N1 21.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.147
####################################################################### 
# 
# 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_p16174_sq
_database_code_depnum_ccdc_archive 'CCDC 1507634'
_audit_update_record             
;
2016-09-30 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C25 H24 Cl F5 N4 O2 U), 2(C10 H10 Co), C4 H8 O'
_chemical_formula_sum            'C74 H76 Cl2 Co2 F10 N8 O5 U2'
_chemical_formula_weight         2012.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H24 N4 O2 Co U Cl'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0945(2)
_cell_length_b                   28.2241(4)
_cell_length_c                   19.2594(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.247(2)
_cell_angle_gamma                90
_cell_volume                     8440.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32843
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.4340
_cell_measurement_theta_min      3.2910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 26 0.2070
0 5 -26 0.2070
1 40 -1 0.0311
-1 -40 1 0.0311
20 13 1 0.0628
-20 -13 -1 0.0628

_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.062
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -4.9997 26.0000 -0.4714 -0.1318 0.8722
0.0000 4.9997 -26.0000 0.4714 0.1318 -0.8722
1.0000 40.0000 -1.0000 -0.0151 -0.9520 -0.3261
-1.0000 -40.0000 1.0000 0.0151 0.9520 0.3261
20.0000 13.0001 1.0000 -0.9046 -0.2744 -0.2606
-20.0000 -13.0001 -1.0000 0.9046 0.2744 0.2606

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            117037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  10.00   0.50   25.00    --  -18.84 -77.00  90.00  196
  2  ω    -93.00 -34.00   0.50   25.00    --  -18.84-179.00  90.00  118
  3  ω    -25.00  22.00   0.50   25.00    --  -18.84 -99.00 -30.00   94
  4  ω    -89.00   3.00   0.50   25.00    --  -18.84 -38.00 -30.00  184
  5  ω     34.00  95.00   0.50   25.00    --   20.40 179.00 -30.00  122
  6  ω    -87.00   0.00   0.50   25.00    --  -18.84 -57.00-120.00  174
  7  ω    -48.00  39.00   0.50   25.00    --   20.40 -57.00 -30.00  174
  8  ω    -25.00  14.00   0.50   25.00    --   20.40 -99.00 150.00   78
  9  ω    -48.00  39.00   0.50   25.00    --   20.40 -57.00  30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0445080000
_diffrn_orient_matrix_UB_12      0.0002830000
_diffrn_orient_matrix_UB_13      -0.0180763000
_diffrn_orient_matrix_UB_21      0.0024326000
_diffrn_orient_matrix_UB_22      -0.0241043000
_diffrn_orient_matrix_UB_23      -0.0097038000
_diffrn_orient_matrix_UB_31      -0.0100268000
_diffrn_orient_matrix_UB_32      -0.0070975000
_diffrn_orient_matrix_UB_33      0.0321819000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16343
_reflns_number_total             19317
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         19317
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+19.6817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0757
_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
C103 \\sim C104 \\sim C105 \\sim O101 \\sim C102: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C104, C103, C102, O101, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C27(H27), C31(H31), C35(H35)
4.b Secondary CH2 refined with riding coordinates:
 C104(H10A,H10B), C103(H10C,H10D), C105(H10E,H10F), C102(H10G,H10H)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C21(H21), C55(H55), C58(H58), C7(H7), C18(H18), C71(H71), C57(H57),
 C19(H19), C69(H69), C8(H8), C68(H68), C84(H84), C82(H82), C85(H85), C83(H83),
 C30(H30), C81(H81), C26(H26), C28(H28), C33(H33), C29(H29), C34(H34), C32(H32),
  C80(H80), C77(H77), C78(H78), C79(H79), C76(H76)
4.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C1(H1A,H1B,H1C), C53(H53A,H53B,
 H53C), C74(H74A,H74B,H74C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C24(H24A,
 H24B,H24C)
;
_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 0.86169(2) 0.83461(2) 0.83438(2) 0.02351(4) Uani 1 1 d . . . . .
U51 U 0.36214(2) 0.81660(2) 0.87575(2) 0.02450(4) Uani 1 1 d . . . . .
Co1 Co 1.12961(3) 0.77746(2) 1.04177(3) 0.03229(13) Uani 1 1 d . . . . .
Co51 Co 0.72965(4) 0.73482(2) 1.06547(3) 0.03651(14) Uani 1 1 d . . . . .
Cl51 Cl 0.28329(10) 0.77901(4) 0.74592(6) 0.0554(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92405(9) 0.91463(5) 0.89936(8) 0.0546(3) Uani 1 1 d . . . . .
O52 O 0.46881(17) 0.80532(10) 0.87132(15) 0.0317(6) Uani 1 1 d . . . . .
O1 O 0.80328(18) 0.85664(10) 0.74940(15) 0.0347(6) Uani 1 1 d . . . . .
O2 O 0.91475(17) 0.81047(11) 0.91989(15) 0.0336(6) Uani 1 1 d . . . . .
O51 O 0.25556(17) 0.82471(11) 0.88233(16) 0.0365(7) Uani 1 1 d . . . . .
F55 F 0.29712(16) 0.92396(11) 1.12273(14) 0.0492(7) Uani 1 1 d . . . . .
F54 F 0.32582(19) 0.96160(11) 1.25452(16) 0.0569(8) Uani 1 1 d . . . . .
N2 N 0.75935(19) 0.76833(11) 0.82086(16) 0.0232(6) Uani 1 1 d . . . . .
N3 N 0.92107(19) 0.76307(12) 0.78973(16) 0.0255(7) Uani 1 1 d . . . . .
N53 N 0.40692(19) 0.80506(11) 1.00717(16) 0.0244(7) Uani 1 1 d . . . . .
F53 F 0.4875(2) 0.96555(11) 1.34210(14) 0.0565(8) Uani 1 1 d . . . . .
F51 F 0.59377(17) 0.89323(12) 1.16447(16) 0.0594(8) Uani 1 1 d . . . . .
N52 N 0.3915(2) 0.89397(11) 0.93645(17) 0.0280(7) Uani 1 1 d . . . . .
N1 N 0.7196(2) 0.85743(12) 0.87371(18) 0.0275(7) Uani 1 1 d . . . . .
N54 N 0.3688(2) 0.72325(11) 0.91554(18) 0.0284(7) Uani 1 1 d . . . . .
N4 N 0.9967(2) 0.85198(13) 0.78038(19) 0.0351(8) Uani 1 1 d . . . . .
F1 F 0.7929(2) 0.64129(11) 0.66484(15) 0.0647(9) Uani 1 1 d . . . . .
N51 N 0.3728(2) 0.88979(12) 0.78682(18) 0.0326(8) Uani 1 1 d . . . . .
F5 F 0.8436(3) 0.63581(12) 0.91562(17) 0.0911(14) Uani 1 1 d . . . . .
F52 F 0.62112(19) 0.93123(13) 1.29626(17) 0.0701(10) Uani 1 1 d . . . . .
C17 C 0.9058(2) 0.71523(14) 0.7891(2) 0.0268(8) Uani 1 1 d . . . . .
C59 C 0.4286(2) 0.83312(14) 1.0678(2) 0.0261(8) Uani 1 1 d . . . . .
F3 F 0.7939(3) 0.49640(11) 0.7811(3) 0.0911(13) Uani 1 1 d . . . . .
C9 C 0.7568(2) 0.72070(13) 0.8057(2) 0.0256(8) Uani 1 1 d . . . . .
C20 C 1.0024(2) 0.76820(15) 0.7805(2) 0.0303(9) Uani 1 1 d . . . . .
C6 C 0.6791(2) 0.77968(14) 0.8284(2) 0.0253(8) Uani 1 1 d . . . . .
C10 C 0.8270(3) 0.69472(14) 0.7947(2) 0.0275(8) Uani 1 1 d . . . . .
C67 C 0.4068(3) 0.91140(15) 1.0050(2) 0.0305(9) Uani 1 1 d . . . . .
C5 C 0.6619(2) 0.82487(14) 0.8548(2) 0.0285(8) Uani 1 1 d . . . . .
H5 H 0.6053 0.8313 0.8585 0.034 Uiso 1 1 calc R . . . .
F2 F 0.7772(3) 0.54685(12) 0.6596(2) 0.0895(12) Uani 1 1 d . . . . .
C21 C 1.0375(3) 0.81383(16) 0.7745(2) 0.0338(9) Uani 1 1 d . . . . .
H21 H 1.0929 0.8161 0.7659 0.041 Uiso 1 1 calc R . . . .
C60 C 0.4271(2) 0.88277(14) 1.0671(2) 0.0301(8) Uani 1 1 d . . . . .
C56 C 0.4110(3) 0.75947(14) 1.0315(2) 0.0302(9) Uani 1 1 d . . . . .
C61 C 0.4439(3) 0.90689(15) 1.1386(2) 0.0314(9) Uani 1 1 d . . . . .
C11 C 0.8195(3) 0.64235(14) 0.7905(2) 0.0309(9) Uani 1 1 d . . . . .
C55 C 0.3936(3) 0.72000(14) 0.9845(2) 0.0330(9) Uani 1 1 d . . . . .
H55 H 0.4005 0.6892 1.0052 0.040 Uiso 1 1 calc R . . . .
C70 C 0.3760(3) 0.93315(15) 0.8927(2) 0.0356(9) Uani 1 1 d . . . . .
C58 C 0.4474(3) 0.80412(16) 1.1300(2) 0.0353(9) Uani 1 1 d . . . . .
H58 H 0.4642 0.8146 1.1786 0.042 Uiso 1 1 calc R . . . .
C7 C 0.6255(3) 0.73989(15) 0.8168(2) 0.0325(9) Uani 1 1 d . . . . .
H7 H 0.5669 0.7388 0.8181 0.039 Uiso 1 1 calc R . . . .
C18 C 0.9791(3) 0.69022(15) 0.7789(2) 0.0335(9) Uani 1 1 d . . . . .
H18 H 0.9852 0.6568 0.7763 0.040 Uiso 1 1 calc R . . . .
C71 C 0.3686(3) 0.92939(16) 0.8183(2) 0.0364(10) Uani 1 1 d . . . . .
H71 H 0.3602 0.9575 0.7902 0.044 Uiso 1 1 calc R . . . .
C52 C 0.4128(3) 0.68106(17) 0.8207(3) 0.0449(12) Uani 1 1 d . . . . .
H52A H 0.4736 0.6806 0.8477 0.067 Uiso 1 1 calc GR . . . .
H52B H 0.4003 0.7106 0.7932 0.067 Uiso 1 1 calc GR . . . .
H52C H 0.4008 0.6540 0.7876 0.067 Uiso 1 1 calc GR . . . .
C57 C 0.4365(3) 0.75810(16) 1.1067(2) 0.0413(11) Uani 1 1 d . . . . .
H57 H 0.4447 0.7305 1.1361 0.050 Uiso 1 1 calc R . . . .
C19 C 1.0383(3) 0.72353(16) 0.7735(2) 0.0361(10) Uani 1 1 d . . . . .
H19 H 1.0936 0.7177 0.7663 0.043 Uiso 1 1 calc R . . . .
C62 C 0.5261(3) 0.91036(16) 1.1848(2) 0.0379(10) Uani 1 1 d . . . . .
C65 C 0.3919(3) 0.94557(16) 1.2314(2) 0.0376(10) Uani 1 1 d . . . . .
C69 C 0.3814(4) 0.97475(17) 0.9331(3) 0.0515(13) Uani 1 1 d . . . . .
H69 H 0.3729 1.0062 0.9149 0.062 Uiso 1 1 calc R . . . .
C4 C 0.6950(3) 0.90289(15) 0.9040(3) 0.0366(10) Uani 1 1 d . . . . .
C54 C 0.3565(3) 0.67793(15) 0.8728(2) 0.0338(9) Uani 1 1 d . . . . .
C72 C 0.3831(3) 0.89216(16) 0.7116(2) 0.0422(11) Uani 1 1 d . . . . .
C8 C 0.6738(3) 0.70263(15) 0.8034(2) 0.0325(9) Uani 1 1 d . . . . .
H8 H 0.6552 0.6708 0.7942 0.039 Uiso 1 1 calc R . . . .
C68 C 0.4014(3) 0.96148(16) 1.0037(2) 0.0452(12) Uani 1 1 d . . . . .
H68 H 0.4101 0.9819 1.0442 0.054 Uiso 1 1 calc R . . . .
C66 C 0.3782(3) 0.92571(15) 1.1639(2) 0.0333(9) Uani 1 1 d . . . . .
C84 C 0.8246(3) 0.76932(19) 1.0344(3) 0.0465(12) Uani 1 1 d . . . . .
H84 H 0.8216 0.8005 1.0153 0.056 Uiso 1 1 calc R . . . .
F4 F 0.8249(4) 0.54147(14) 0.9092(2) 0.1148(17) Uani 1 1 d . . . . .
C51 C 0.2611(3) 0.67429(17) 0.8325(3) 0.0447(11) Uani 1 1 d . . . . .
H51A H 0.2441 0.7025 0.8024 0.067 Uiso 1 1 calc GR . . . .
H51B H 0.2265 0.6721 0.8673 0.067 Uiso 1 1 calc GR . . . .
H51C H 0.2518 0.6459 0.8021 0.067 Uiso 1 1 calc GR . . . .
C82 C 0.8473(3) 0.7074(2) 1.1132(2) 0.0483(13) Uani 1 1 d . . . . .
H82 H 0.8622 0.6894 1.1564 0.058 Uiso 1 1 calc R . . . .
C85 C 0.8022(3) 0.7274(2) 0.9945(2) 0.0473(12) Uani 1 1 d . . . . .
H85 H 0.7813 0.7253 0.9436 0.057 Uiso 1 1 calc R . . . .
C83 C 0.8526(3) 0.7567(2) 1.1081(3) 0.0463(12) Uani 1 1 d . . . . .
H83 H 0.8717 0.7780 1.1473 0.056 Uiso 1 1 calc R . . . .
C30 C 1.0687(4) 0.73308(18) 0.9614(3) 0.0557(14) Uani 1 1 d . . . . .
H30 H 1.0291 0.7414 0.9172 0.067 Uiso 1 1 calc R . . . .
C12 C 0.8032(3) 0.61778(16) 0.7269(3) 0.0405(10) Uani 1 1 d . . . . .
C1 C 0.7554(3) 0.90960(19) 0.9781(3) 0.0508(13) Uani 1 1 d . . . . .
H1A H 0.7432 0.8856 1.0109 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.7470 0.9412 0.9961 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.8151 0.9063 0.9754 0.076 Uiso 1 1 calc GR . . . .
C64 C 0.4732(3) 0.94736(16) 1.2759(2) 0.0398(10) Uani 1 1 d . . . . .
C53 C 0.3811(4) 0.63304(17) 0.9187(3) 0.0511(13) Uani 1 1 d . . . . .
H53A H 0.3456 0.6307 0.9528 0.077 Uiso 1 1 calc GR . . . .
H53B H 0.4420 0.6346 0.9452 0.077 Uiso 1 1 calc GR . . . .
H53C H 0.3714 0.6051 0.8873 0.077 Uiso 1 1 calc GR . . . .
C16 C 0.8276(4) 0.61480(18) 0.8511(3) 0.0517(13) Uani 1 1 d . . . . .
C81 C 0.8159(3) 0.6890(2) 1.0429(3) 0.0500(12) Uani 1 1 d . . . . .
H81 H 0.8059 0.6565 1.0305 0.060 Uiso 1 1 calc R . . . .
C26 C 1.1580(4) 0.7297(2) 0.9739(3) 0.0608(15) Uani 1 1 d . . . . .
H26 H 1.1899 0.7359 0.9398 0.073 Uiso 1 1 calc R . . . .
C63 C 0.5406(3) 0.92967(17) 1.2523(2) 0.0423(11) Uani 1 1 d . . . . .
C74 C 0.4230(4) 0.93853(18) 0.6946(3) 0.0550(14) Uani 1 1 d . . . . .
H74A H 0.4750 0.9455 0.7330 0.083 Uiso 1 1 calc GR . . . .
H74B H 0.3814 0.9644 0.6913 0.083 Uiso 1 1 calc GR . . . .
H74C H 0.4380 0.9354 0.6487 0.083 Uiso 1 1 calc GR . . . .
C2 C 0.6023(3) 0.90269(18) 0.9116(3) 0.0559(14) Uani 1 1 d . . . . .
H2A H 0.5620 0.8984 0.8641 0.084 Uiso 1 1 calc GR . . . .
H2B H 0.5904 0.9329 0.9321 0.084 Uiso 1 1 calc GR . . . .
H2C H 0.5955 0.8767 0.9433 0.084 Uiso 1 1 calc GR . . . .
C27 C 1.1920(3) 0.71572(19) 1.0448(3) 0.0583(15) Uani 1 1 d . . . . .
H27 H 1.2545 0.7104 1.0685 0.070 Uiso 1 1 calc R . . . .
C13 C 0.7949(3) 0.56904(19) 0.7231(3) 0.0523(13) Uani 1 1 d . . . . .
C3 C 0.7034(3) 0.94253(16) 0.8528(3) 0.0507(13) Uani 1 1 d . . . . .
H3A H 0.7620 0.9428 0.8469 0.076 Uiso 1 1 calc GR . . . .
H3B H 0.6913 0.9730 0.8725 0.076 Uiso 1 1 calc GR . . . .
H3C H 0.6622 0.9373 0.8059 0.076 Uiso 1 1 calc GR . . . .
C22 C 1.0325(4) 0.89744(18) 0.7601(3) 0.0526(13) Uani 1 1 d . . . . .
C28 C 1.1254(4) 0.71084(19) 1.0779(3) 0.0562(14) Uani 1 1 d . . . . .
H28 H 1.1308 0.7018 1.1264 0.067 Uiso 1 1 calc R . . . .
C33 C 1.1153(4) 0.84463(19) 1.0056(3) 0.0625(16) Uani 1 1 d . . . . .
H33 H 1.0929 0.8539 0.9568 0.075 Uiso 1 1 calc R . . . .
C73 C 0.2948(4) 0.8867(2) 0.6581(3) 0.0619(16) Uani 1 1 d . . . . .
H73A H 0.2595 0.9146 0.6607 0.093 Uiso 1 1 calc GR . . . .
H73B H 0.2664 0.8583 0.6700 0.093 Uiso 1 1 calc GR . . . .
H73C H 0.3018 0.8837 0.6092 0.093 Uiso 1 1 calc GR . . . .
C14 C 0.8034(4) 0.54409(18) 0.7835(4) 0.0596(16) Uani 1 1 d . . . . .
C75 C 0.4443(4) 0.85253(19) 0.7047(3) 0.0635(16) Uani 1 1 d . . . . .
H75A H 0.4192 0.8220 0.7122 0.095 Uiso 1 1 calc GR . . . .
H75B H 0.4994 0.8568 0.7409 0.095 Uiso 1 1 calc GR . . . .
H75C H 0.4539 0.8533 0.6565 0.095 Uiso 1 1 calc GR . . . .
C23 C 1.0973(4) 0.9176(2) 0.8252(4) 0.0687(17) Uani 1 1 d . . . . .
H23A H 1.0693 0.9228 0.8640 0.103 Uiso 1 1 calc GR . . . .
H23B H 1.1194 0.9478 0.8124 0.103 Uiso 1 1 calc GR . . . .
H23C H 1.1451 0.8953 0.8414 0.103 Uiso 1 1 calc GR . . . .
C29 C 1.0479(3) 0.7220(2) 1.0254(3) 0.0587(15) Uani 1 1 d . . . . .
H29 H 0.9917 0.7220 1.0326 0.070 Uiso 1 1 calc R . . . .
C34 C 1.2003(4) 0.8359(2) 1.0380(3) 0.0590(15) Uani 1 1 d . . . . .
H34 H 1.2462 0.8384 1.0158 0.071 Uiso 1 1 calc R . . . .
C32 C 1.0685(4) 0.8381(2) 1.0529(4) 0.0695(19) Uani 1 1 d . . . . .
H32 H 1.0079 0.8422 1.0433 0.083 Uiso 1 1 calc R . . . .
C31 C 1.1230(5) 0.8245(2) 1.1182(3) 0.074(2) Uani 1 1 d . . . . .
H31 H 1.1061 0.8178 1.1636 0.089 Uiso 1 1 calc R . . . .
C15 C 0.8191(4) 0.5664(2) 0.8490(3) 0.0641(16) Uani 1 1 d . . . . .
C80 C 0.6515(4) 0.7217(4) 1.1292(3) 0.080(2) Uani 1 1 d . . . . .
H80 H 0.6684 0.7069 1.1750 0.096 Uiso 1 1 calc R . . . .
C77 C 0.6052(4) 0.7351(4) 1.0104(3) 0.084(3) Uani 1 1 d . . . . .
H77 H 0.5847 0.7311 0.9598 0.100 Uiso 1 1 calc R . . . .
C25 C 0.9580(4) 0.9310(2) 0.7315(3) 0.0617(15) Uani 1 1 d . . . . .
H25A H 0.9166 0.9164 0.6905 0.093 Uiso 1 1 calc GR . . . .
H25B H 0.9795 0.9606 0.7160 0.093 Uiso 1 1 calc GR . . . .
H25C H 0.9295 0.9379 0.7695 0.093 Uiso 1 1 calc GR . . . .
C35 C 1.2080(4) 0.8227(2) 1.1087(3) 0.0681(18) Uani 1 1 d . . . . .
H35 H 1.2623 0.8148 1.1459 0.082 Uiso 1 1 calc R . . . .
C78 C 0.6236(4) 0.7765(3) 1.0455(6) 0.095(3) Uani 1 1 d . . . . .
H78 H 0.6180 0.8069 1.0235 0.114 Uiso 1 1 calc R . . . .
O101 O 1.0443(6) 0.9136(3) 1.2003(5) 0.172(3) Uani 1 1 d . U . . .
C24 C 1.0767(6) 0.8893(3) 0.6988(5) 0.107(3) Uani 1 1 d . . . . .
H24A H 1.1332 0.8747 0.7185 0.161 Uiso 1 1 calc GR . . . .
H24B H 1.0839 0.9197 0.6766 0.161 Uiso 1 1 calc GR . . . .
H24C H 1.0409 0.8683 0.6625 0.161 Uiso 1 1 calc GR . . . .
C79 C 0.6511(4) 0.7683(3) 1.1158(5) 0.086(2) Uani 1 1 d . . . . .
H79 H 0.6682 0.7921 1.1516 0.103 Uiso 1 1 calc R . . . .
C76 C 0.6217(4) 0.6990(3) 1.0618(6) 0.090(3) Uani 1 1 d . . . . .
H76 H 0.6144 0.6659 1.0533 0.108 Uiso 1 1 calc R . . . .
C104 C 1.0940(6) 0.9576(3) 1.1202(7) 0.122(3) Uani 1 1 d . U . . .
H10A H 1.1170 0.9356 1.0899 0.147 Uiso 1 1 calc R . . . .
H10B H 1.1173 0.9897 1.1166 0.147 Uiso 1 1 calc R . . . .
C103 C 1.0007(6) 0.9580(3) 1.0986(6) 0.121(3) Uani 1 1 d . U . . .
H10C H 0.9791 0.9437 1.0503 0.145 Uiso 1 1 calc R . . . .
H10D H 0.9789 0.9909 1.0970 0.145 Uiso 1 1 calc R . . . .
C105 C 1.1150(7) 0.9421(4) 1.1919(7) 0.147(4) Uani 1 1 d . U . . .
H10E H 1.1237 0.9696 1.2251 0.176 Uiso 1 1 calc R . . . .
H10F H 1.1687 0.9232 1.2028 0.176 Uiso 1 1 calc R . . . .
C102 C 0.9726(7) 0.9303(4) 1.1523(7) 0.135(3) Uani 1 1 d . U . . .
H10G H 0.9390 0.9504 1.1771 0.162 Uiso 1 1 calc R . . . .
H10H H 0.9357 0.9036 1.1290 0.162 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 2.6482(13) . ?
U1 O1 1.772(3) . ?
U1 O2 1.779(3) . ?
U1 N2 2.461(3) . ?
U1 N3 2.482(3) . ?
U1 N1 2.670(3) . ?
U1 N4 2.689(3) . ?
U51 Cl51 2.7055(11) . ?
U51 O52 1.770(3) . ?
U51 O51 1.768(3) . ?
U51 N53 2.464(3) . ?
U51 N52 2.463(3) . ?
U51 N54 2.738(3) . ?
U51 N51 2.717(3) . ?
Co1 C30 2.032(5) . ?
Co1 C26 2.013(5) . ?
Co1 C27 2.004(5) . ?
Co1 C28 2.012(5) . ?
Co1 C33 2.012(6) . ?
Co1 C29 2.015(5) . ?
Co1 C34 2.015(5) . ?
Co1 C32 2.015(6) . ?
Co1 C31 2.007(5) . ?
Co1 C35 2.007(5) . ?
Co51 C84 2.031(5) . ?
Co51 C82 2.028(5) . ?
Co51 C85 2.028(4) . ?
Co51 C83 2.030(5) . ?
Co51 C81 2.027(5) . ?
Co51 C80 2.009(5) . ?
Co51 C77 2.005(6) . ?
Co51 C78 2.025(7) . ?
Co51 C79 2.018(6) . ?
Co51 C76 1.996(6) . ?
F55 C66 1.338(5) . ?
F54 C65 1.335(5) . ?
N2 C9 1.374(5) . ?
N2 C6 1.375(5) . ?
N3 C17 1.372(5) . ?
N3 C20 1.374(5) . ?
N53 C59 1.378(5) . ?
N53 C56 1.365(5) . ?
F53 C64 1.336(5) . ?
F51 C62 1.341(5) . ?
N52 C67 1.369(5) . ?
N52 C70 1.373(5) . ?
N1 C5 1.289(5) . ?
N1 C4 1.505(5) . ?
N54 C55 1.285(5) . ?
N54 C54 1.505(5) . ?
N4 C21 1.282(5) . ?
N4 C22 1.501(6) . ?
F1 C12 1.339(6) . ?
N51 C71 1.282(5) . ?
N51 C72 1.503(5) . ?
F5 C16 1.339(6) . ?
F52 C63 1.350(5) . ?
C17 C10 1.424(5) . ?
C17 C18 1.432(5) . ?
C59 C60 1.402(6) . ?
C59 C58 1.416(6) . ?
F3 C14 1.354(6) . ?
C9 C10 1.409(5) . ?
C9 C8 1.419(5) . ?
C20 C21 1.423(6) . ?
C20 C19 1.408(6) . ?
C6 C5 1.426(5) . ?
C6 C7 1.398(5) . ?
C10 C11 1.483(6) . ?
C67 C60 1.408(6) . ?
C67 C68 1.416(6) . ?
C5 H5 0.9500 . ?
F2 C13 1.335(6) . ?
C21 H21 0.9500 . ?
C60 C61 1.496(6) . ?
C56 C55 1.417(6) . ?
C56 C57 1.398(6) . ?
C61 C62 1.390(6) . ?
C61 C66 1.382(6) . ?
C11 C12 1.372(6) . ?
C11 C16 1.380(6) . ?
C55 H55 0.9500 . ?
C70 C71 1.410(6) . ?
C70 C69 1.398(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.370(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.362(6) . ?
C71 H71 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C54 1.522(6) . ?
C57 H57 0.9500 . ?
C19 H19 0.9500 . ?
C62 C63 1.371(6) . ?
C65 C66 1.379(6) . ?
C65 C64 1.364(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.365(7) . ?
C4 C1 1.513(7) . ?
C4 C2 1.536(6) . ?
C4 C3 1.521(7) . ?
C54 C51 1.531(6) . ?
C54 C53 1.535(6) . ?
C72 C74 1.530(6) . ?
C72 C73 1.529(7) . ?
C72 C75 1.519(7) . ?
C8 H8 0.9500 . ?
C68 H68 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.406(7) . ?
C84 C83 1.418(7) . ?
F4 C15 1.336(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C83 1.399(8) . ?
C82 C81 1.414(7) . ?
C85 H85 0.9500 . ?
C85 C81 1.408(7) . ?
C83 H83 0.9500 . ?
C30 H30 0.9500 . ?
C30 C26 1.398(8) . ?
C30 C29 1.395(8) . ?
C12 C13 1.382(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C64 C63 1.375(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C16 C15 1.373(7) . ?
C81 H81 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.390(8) . ?
C13 C14 1.336(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C22 C23 1.516(8) . ?
C22 C25 1.515(8) . ?
C22 C24 1.546(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.420(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(8) . ?
C33 C32 1.340(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C14 C15 1.373(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.384(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(9) . ?
C31 H31 1.0000 . ?
C31 C35 1.429(9) . ?
C80 H80 0.9500 . ?
C80 C79 1.338(11) . ?
C80 C76 1.413(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.343(11) . ?
C77 C76 1.399(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35 1.0000 . ?
C78 H78 0.9500 . ?
C78 C79 1.331(11) . ?
O101 C105 1.437(12) . ?
O101 C102 1.359(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C79 H79 0.9500 . ?
C76 H76 0.9500 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C103 1.448(12) . ?
C104 C105 1.402(14) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C102 1.460(13) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 H10H 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 N1 84.65(7) . . ?
Cl1 U1 N4 77.46(8) . . ?
O1 U1 Cl1 100.39(10) . . ?
O1 U1 O2 176.55(13) . . ?
O1 U1 N2 89.50(12) . . ?
O1 U1 N3 97.15(12) . . ?
O1 U1 N1 83.77(12) . . ?
O1 U1 N4 82.25(12) . . ?
O2 U1 Cl1 81.90(10) . . ?
O2 U1 N2 87.24(12) . . ?
O2 U1 N3 82.78(12) . . ?
O2 U1 N1 93.91(12) . . ?
O2 U1 N4 100.82(12) . . ?
N2 U1 Cl1 149.13(7) . . ?
N2 U1 N3 69.69(10) . . ?
N2 U1 N1 67.29(10) . . ?
N2 U1 N4 133.16(10) . . ?
N3 U1 Cl1 136.45(8) . . ?
N3 U1 N1 136.97(10) . . ?
N3 U1 N4 65.82(11) . . ?
N1 U1 N4 154.85(11) . . ?
Cl51 U51 N54 81.70(8) . . ?
Cl51 U51 N51 78.91(8) . . ?
O52 U51 Cl51 96.31(10) . . ?
O52 U51 N53 90.02(12) . . ?
O52 U51 N52 96.61(12) . . ?
O52 U51 N54 82.70(11) . . ?
O52 U51 N51 83.31(12) . . ?
O51 U51 Cl51 83.62(10) . . ?
O51 U51 O52 176.81(14) . . ?
O51 U51 N53 88.32(12) . . ?
O51 U51 N52 85.40(13) . . ?
O51 U51 N54 94.13(12) . . ?
O51 U51 N51 99.80(12) . . ?
N53 U51 Cl51 146.81(8) . . ?
N53 U51 N54 66.80(10) . . ?
N53 U51 N51 134.26(10) . . ?
N52 U51 Cl51 140.45(8) . . ?
N52 U51 N53 70.24(10) . . ?
N52 U51 N54 137.03(10) . . ?
N52 U51 N51 65.75(10) . . ?
N51 U51 N54 154.61(10) . . ?
C26 Co1 C30 40.4(2) . . ?
C26 Co1 C29 68.2(2) . . ?
C26 Co1 C34 107.3(2) . . ?
C26 Co1 C32 147.1(3) . . ?
C27 Co1 C30 67.9(2) . . ?
C27 Co1 C26 40.4(2) . . ?
C27 Co1 C28 40.5(2) . . ?
C27 Co1 C33 147.1(3) . . ?
C27 Co1 C29 68.3(2) . . ?
C27 Co1 C34 115.4(2) . . ?
C27 Co1 C32 172.3(3) . . ?
C27 Co1 C31 132.6(3) . . ?
C27 Co1 C35 108.0(2) . . ?
C28 Co1 C30 68.5(2) . . ?
C28 Co1 C26 68.5(2) . . ?
C28 Co1 C33 171.5(3) . . ?
C28 Co1 C29 41.3(2) . . ?
C28 Co1 C34 147.9(2) . . ?
C28 Co1 C32 134.1(3) . . ?
C33 Co1 C30 109.2(2) . . ?
C33 Co1 C26 115.5(3) . . ?
C33 Co1 C29 131.8(2) . . ?
C33 Co1 C34 39.7(2) . . ?
C33 Co1 C32 38.9(3) . . ?
C29 Co1 C30 40.3(2) . . ?
C34 Co1 C30 129.9(2) . . ?
C34 Co1 C29 168.9(3) . . ?
C34 Co1 C32 66.7(2) . . ?
C32 Co1 C30 117.0(2) . . ?
C32 Co1 C29 111.1(2) . . ?
C31 Co1 C30 149.2(3) . . ?
C31 Co1 C26 170.1(3) . . ?
C31 Co1 C28 110.6(2) . . ?
C31 Co1 C33 66.9(3) . . ?
C31 Co1 C29 118.1(3) . . ?
C31 Co1 C34 67.9(2) . . ?
C31 Co1 C32 40.3(3) . . ?
C31 Co1 C35 41.7(3) . . ?
C35 Co1 C30 167.8(3) . . ?
C35 Co1 C26 129.1(3) . . ?
C35 Co1 C28 116.4(2) . . ?
C35 Co1 C33 67.6(2) . . ?
C35 Co1 C29 150.3(3) . . ?
C35 Co1 C34 40.3(2) . . ?
C35 Co1 C32 68.5(2) . . ?
C82 Co51 C84 68.4(2) . . ?
C82 Co51 C83 40.3(2) . . ?
C85 Co51 C84 40.5(2) . . ?
C85 Co51 C82 68.40(19) . . ?
C85 Co51 C83 68.4(2) . . ?
C83 Co51 C84 40.89(19) . . ?
C81 Co51 C84 68.4(2) . . ?
C81 Co51 C82 40.8(2) . . ?
C81 Co51 C85 40.6(2) . . ?
C81 Co51 C83 68.3(2) . . ?
C80 Co51 C84 155.4(3) . . ?
C80 Co51 C82 108.2(2) . . ?
C80 Co51 C85 163.0(3) . . ?
C80 Co51 C83 120.6(2) . . ?
C80 Co51 C81 126.0(3) . . ?
C80 Co51 C78 65.9(3) . . ?
C80 Co51 C79 38.8(3) . . ?
C77 Co51 C84 124.5(3) . . ?
C77 Co51 C82 157.7(4) . . ?
C77 Co51 C85 108.4(2) . . ?
C77 Co51 C83 160.9(3) . . ?
C77 Co51 C81 122.3(3) . . ?
C77 Co51 C80 68.0(2) . . ?
C77 Co51 C78 38.9(3) . . ?
C77 Co51 C79 65.6(3) . . ?
C78 Co51 C84 109.1(3) . . ?
C78 Co51 C82 161.4(4) . . ?
C78 Co51 C85 122.5(3) . . ?
C78 Co51 C83 125.7(3) . . ?
C78 Co51 C81 157.1(4) . . ?
C79 Co51 C84 122.2(3) . . ?
C79 Co51 C82 126.0(3) . . ?
C79 Co51 C85 156.4(4) . . ?
C79 Co51 C83 109.3(3) . . ?
C79 Co51 C81 162.3(3) . . ?
C79 Co51 C78 38.4(3) . . ?
C76 Co51 C84 161.5(3) . . ?
C76 Co51 C82 121.5(3) . . ?
C76 Co51 C85 125.0(3) . . ?
C76 Co51 C83 156.3(3) . . ?
C76 Co51 C81 108.0(3) . . ?
C76 Co51 C80 41.3(3) . . ?
C76 Co51 C77 40.9(3) . . ?
C76 Co51 C78 66.8(3) . . ?
C76 Co51 C79 66.7(3) . . ?
C9 N2 U1 138.4(2) . . ?
C9 N2 C6 105.9(3) . . ?
C6 N2 U1 115.6(2) . . ?
C17 N3 U1 136.0(2) . . ?
C17 N3 C20 106.1(3) . . ?
C20 N3 U1 115.2(3) . . ?
C59 N53 U51 137.3(3) . . ?
C56 N53 U51 116.9(2) . . ?
C56 N53 C59 105.8(3) . . ?
C67 N52 U51 137.7(3) . . ?
C67 N52 C70 105.1(3) . . ?
C70 N52 U51 116.2(3) . . ?
C5 N1 U1 110.7(2) . . ?
C5 N1 C4 118.3(3) . . ?
C4 N1 U1 130.4(2) . . ?
C55 N54 U51 109.7(3) . . ?
C55 N54 C54 117.7(3) . . ?
C54 N54 U51 132.4(3) . . ?
C21 N4 U1 111.5(3) . . ?
C21 N4 C22 117.0(4) . . ?
C22 N4 U1 131.5(3) . . ?
C71 N51 U51 110.2(3) . . ?
C71 N51 C72 116.7(4) . . ?
C72 N51 U51 133.1(3) . . ?
N3 C17 C10 124.1(3) . . ?
N3 C17 C18 109.5(3) . . ?
C10 C17 C18 126.3(4) . . ?
N53 C59 C60 124.4(4) . . ?
N53 C59 C58 109.6(3) . . ?
C60 C59 C58 125.9(4) . . ?
N2 C9 C10 124.1(3) . . ?
N2 C9 C8 109.5(3) . . ?
C10 C9 C8 126.4(4) . . ?
N3 C20 C21 121.2(4) . . ?
N3 C20 C19 110.3(4) . . ?
C19 C20 C21 128.3(4) . . ?
N2 C6 C5 121.4(3) . . ?
N2 C6 C7 110.7(3) . . ?
C7 C6 C5 127.3(3) . . ?
C17 C10 C11 117.5(3) . . ?
C9 C10 C17 124.4(4) . . ?
C9 C10 C11 118.0(4) . . ?
N52 C67 C60 123.7(4) . . ?
N52 C67 C68 110.3(4) . . ?
C60 C67 C68 125.9(4) . . ?
N1 C5 C6 123.1(3) . . ?
N1 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
N4 C21 C20 122.0(4) . . ?
N4 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C59 C60 C67 125.6(4) . . ?
C59 C60 C61 116.5(4) . . ?
C67 C60 C61 117.8(4) . . ?
N53 C56 C55 122.6(4) . . ?
N53 C56 C57 110.9(4) . . ?
C57 C56 C55 126.6(4) . . ?
C62 C61 C60 122.2(4) . . ?
C66 C61 C60 122.0(4) . . ?
C66 C61 C62 115.7(4) . . ?
C12 C11 C10 123.1(4) . . ?
C12 C11 C16 115.1(4) . . ?
C16 C11 C10 121.8(4) . . ?
N54 C55 C56 124.1(4) . . ?
N54 C55 H55 118.0 . . ?
C56 C55 H55 118.0 . . ?
N52 C70 C71 121.1(4) . . ?
N52 C70 C69 111.1(4) . . ?
C69 C70 C71 127.2(4) . . ?
C59 C58 H58 126.6 . . ?
C57 C58 C59 106.9(4) . . ?
C57 C58 H58 126.6 . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.8(3) . . ?
C8 C7 H7 126.6 . . ?
C17 C18 H18 126.6 . . ?
C19 C18 C17 106.8(4) . . ?
C19 C18 H18 126.6 . . ?
N51 C71 C70 123.0(4) . . ?
N51 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
C56 C57 H57 126.6 . . ?
C58 C57 C56 106.9(4) . . ?
C58 C57 H57 126.6 . . ?
C20 C19 H19 126.4 . . ?
C18 C19 C20 107.3(4) . . ?
C18 C19 H19 126.4 . . ?
F51 C62 C61 119.8(4) . . ?
F51 C62 C63 118.1(4) . . ?
C63 C62 C61 122.1(4) . . ?
F54 C65 C66 120.5(4) . . ?
F54 C65 C64 119.6(4) . . ?
C64 C65 C66 119.8(4) . . ?
C70 C69 H69 126.6 . . ?
C68 C69 C70 106.7(4) . . ?
C68 C69 H69 126.6 . . ?
N1 C4 C1 107.6(4) . . ?
N1 C4 C2 113.2(3) . . ?
N1 C4 C3 107.4(4) . . ?
C1 C4 C2 108.0(4) . . ?
C1 C4 C3 112.1(4) . . ?
C3 C4 C2 108.5(4) . . ?
N54 C54 C52 107.2(3) . . ?
N54 C54 C51 107.7(3) . . ?
N54 C54 C53 114.2(4) . . ?
C52 C54 C51 111.2(4) . . ?
C52 C54 C53 108.6(4) . . ?
C51 C54 C53 108.0(4) . . ?
N51 C72 C74 113.8(4) . . ?
N51 C72 C73 109.0(4) . . ?
N51 C72 C75 106.9(4) . . ?
C73 C72 C74 108.1(4) . . ?
C75 C72 C74 107.1(4) . . ?
C75 C72 C73 112.1(5) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 C9 107.1(4) . . ?
C7 C8 H8 126.5 . . ?
C67 C68 H68 126.6 . . ?
C69 C68 C67 106.8(4) . . ?
C69 C68 H68 126.6 . . ?
F55 C66 C61 119.6(4) . . ?
F55 C66 C65 117.6(4) . . ?
C65 C66 C61 122.8(4) . . ?
Co51 C84 H84 126.3 . . ?
C85 C84 Co51 69.6(3) . . ?
C85 C84 H84 126.2 . . ?
C85 C84 C83 107.7(5) . . ?
C83 C84 Co51 69.5(3) . . ?
C83 C84 H84 126.2 . . ?
C54 C51 H51A 109.5 . . ?
C54 C51 H51B 109.5 . . ?
C54 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Co51 C82 H82 126.2 . . ?
C83 C82 Co51 69.9(3) . . ?
C83 C82 H82 125.9 . . ?
C83 C82 C81 108.1(4) . . ?
C81 C82 Co51 69.5(3) . . ?
C81 C82 H82 125.9 . . ?
Co51 C85 H85 126.2 . . ?
C84 C85 Co51 69.8(3) . . ?
C84 C85 H85 125.9 . . ?
C84 C85 C81 108.3(4) . . ?
C81 C85 Co51 69.6(3) . . ?
C81 C85 H85 125.9 . . ?
Co51 C83 H83 126.2 . . ?
C84 C83 Co51 69.6(3) . . ?
C84 C83 H83 125.9 . . ?
C82 C83 Co51 69.8(3) . . ?
C82 C83 C84 108.1(4) . . ?
C82 C83 H83 125.9 . . ?
Co1 C30 H30 127.3 . . ?
C26 C30 Co1 69.0(3) . . ?
C26 C30 H30 126.0 . . ?
C29 C30 Co1 69.2(3) . . ?
C29 C30 H30 126.0 . . ?
C29 C30 C26 108.0(5) . . ?
F1 C12 C11 119.8(4) . . ?
F1 C12 C13 117.3(4) . . ?
C11 C12 C13 122.9(5) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F53 C64 C65 120.7(4) . . ?
F53 C64 C63 120.1(4) . . ?
C65 C64 C63 119.2(4) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F5 C16 C11 119.2(4) . . ?
F5 C16 C15 117.5(5) . . ?
C15 C16 C11 123.3(5) . . ?
Co51 C81 H81 126.1 . . ?
C82 C81 Co51 69.7(3) . . ?
C82 C81 H81 126.1 . . ?
C85 C81 Co51 69.7(3) . . ?
C85 C81 C82 107.8(5) . . ?
C85 C81 H81 126.1 . . ?
Co1 C26 H26 125.6 . . ?
C30 C26 Co1 70.5(3) . . ?
C30 C26 H26 126.0 . . ?
C27 C26 Co1 69.5(3) . . ?
C27 C26 C30 108.0(5) . . ?
C27 C26 H26 126.0 . . ?
F52 C63 C62 120.2(4) . . ?
F52 C63 C64 119.4(4) . . ?
C62 C63 C64 120.4(4) . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Co1 C27 H27 125.4 . . ?
C26 C27 Co1 70.1(3) . . ?
C26 C27 H27 125.4 . . ?
C26 C27 C28 109.1(5) . . ?
C28 C27 Co1 70.0(3) . . ?
C28 C27 H27 125.4 . . ?
F2 C13 C12 120.6(5) . . ?
F2 C13 C14 119.9(5) . . ?
C14 C13 C12 119.5(5) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C22 C23 109.4(4) . . ?
N4 C22 C25 107.9(4) . . ?
N4 C22 C24 110.9(4) . . ?
C23 C22 C24 109.5(5) . . ?
C25 C22 C23 111.8(5) . . ?
C25 C22 C24 107.2(5) . . ?
Co1 C28 H28 126.1 . . ?
C27 C28 Co1 69.5(3) . . ?
C27 C28 H28 126.5 . . ?
C27 C28 C29 106.9(5) . . ?
C29 C28 Co1 69.5(3) . . ?
C29 C28 H28 126.5 . . ?
Co1 C33 H33 125.6 . . ?
C34 C33 Co1 70.2(3) . . ?
C34 C33 H33 125.1 . . ?
C32 C33 Co1 70.7(4) . . ?
C32 C33 H33 125.1 . . ?
C32 C33 C34 109.8(6) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
F3 C14 C15 118.6(6) . . ?
C13 C14 F3 120.6(6) . . ?
C13 C14 C15 120.8(5) . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Co1 C29 H29 125.8 . . ?
C30 C29 Co1 70.5(3) . . ?
C30 C29 C28 108.0(5) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 Co1 69.2(3) . . ?
C28 C29 H29 126.0 . . ?
Co1 C34 H34 126.2 . . ?
C33 C34 Co1 70.0(3) . . ?
C33 C34 H34 125.7 . . ?
C33 C34 C35 108.5(5) . . ?
C35 C34 Co1 69.6(3) . . ?
C35 C34 H34 125.7 . . ?
Co1 C32 H32 125.9 . . ?
C33 C32 Co1 70.5(3) . . ?
C33 C32 H32 125.7 . . ?
C33 C32 C31 108.7(5) . . ?
C31 C32 Co1 69.5(4) . . ?
C31 C32 H32 125.7 . . ?
Co1 C31 H31 126.5 . . ?
C32 C31 Co1 70.2(3) . . ?
C32 C31 H31 126.5 . . ?
C32 C31 C35 107.0(5) . . ?
C35 C31 Co1 69.2(3) . . ?
C35 C31 H31 126.5 . . ?
F4 C15 C16 120.9(6) . . ?
F4 C15 C14 120.7(5) . . ?
C14 C15 C16 118.4(5) . . ?
Co51 C80 H80 125.1 . . ?
C79 C80 Co51 71.0(4) . . ?
C79 C80 H80 126.7 . . ?
C79 C80 C76 106.7(6) . . ?
C76 C80 Co51 68.8(3) . . ?
C76 C80 H80 126.7 . . ?
Co51 C77 H77 124.9 . . ?
C78 C77 Co51 71.3(4) . . ?
C78 C77 H77 126.2 . . ?
C78 C77 C76 107.6(6) . . ?
C76 C77 Co51 69.2(4) . . ?
C76 C77 H77 126.2 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Co1 C35 H35 127.0 . . ?
C34 C35 Co1 70.2(3) . . ?
C34 C35 C31 106.0(5) . . ?
C34 C35 H35 127.0 . . ?
C31 C35 Co1 69.1(3) . . ?
C31 C35 H35 127.0 . . ?
Co51 C78 H78 126.0 . . ?
C77 C78 Co51 69.7(4) . . ?
C77 C78 H78 125.4 . . ?
C79 C78 Co51 70.5(4) . . ?
C79 C78 C77 109.3(8) . . ?
C79 C78 H78 125.4 . . ?
C102 O101 C105 106.6(9) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Co51 C79 H79 125.6 . . ?
C80 C79 Co51 70.2(4) . . ?
C80 C79 H79 124.7 . . ?
C78 C79 Co51 71.0(4) . . ?
C78 C79 C80 110.6(7) . . ?
C78 C79 H79 124.7 . . ?
Co51 C76 H76 124.8 . . ?
C80 C76 Co51 69.8(3) . . ?
C80 C76 H76 127.1 . . ?
C77 C76 Co51 69.9(4) . . ?
C77 C76 C80 105.9(6) . . ?
C77 C76 H76 127.1 . . ?
H10A C104 H10B 108.9 . . ?
C103 C104 H10A 110.9 . . ?
C103 C104 H10B 110.9 . . ?
C105 C104 H10A 110.9 . . ?
C105 C104 H10B 110.9 . . ?
C105 C104 C103 104.5(9) . . ?
C104 C103 H10C 110.4 . . ?
C104 C103 H10D 110.4 . . ?
C104 C103 C102 106.4(10) . . ?
H10C C103 H10D 108.6 . . ?
C102 C103 H10C 110.4 . . ?
C102 C103 H10D 110.4 . . ?
O101 C105 H10E 110.3 . . ?
O101 C105 H10F 110.3 . . ?
C104 C105 O101 106.9(10) . . ?
C104 C105 H10E 110.3 . . ?
C104 C105 H10F 110.3 . . ?
H10E C105 H10F 108.6 . . ?
O101 C102 C103 107.5(9) . . ?
O101 C102 H10G 110.2 . . ?
O101 C102 H10H 110.2 . . ?
C103 C102 H10G 110.2 . . ?
C103 C102 H10H 110.2 . . ?
H10G C102 H10H 108.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.817
