# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1054848'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;


_audit_creation_date             2011-12-20T15:43:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H48 I2 N4 Ni Ti3, 0.5(C7 H8)'
_chemical_formula_sum            'C33.50 H52 I2 N4 Ni Ti3'
_chemical_formula_weight         967
_chemical_compound_source        'synthesis as described'

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

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6144(14)
_cell_length_b                   10.970(2)
_cell_length_c                   19.1417(16)
_cell_angle_alpha                90.770(12)
_cell_angle_beta                 99.326(8)
_cell_angle_gamma                117.468(14)
_cell_volume                     1941.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    590
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             962
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 6 -1 0.17
2 1 -20 0.202
2 -6 1 0.242
-2 1 14 0.186
-13 1 -3 0.037
13 -1 2 0.077

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_T_max  0.721

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_number            41739
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             8895
_reflns_number_gt                6246
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_refine_special_details          SQUEEZE
_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)+(0.1046P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8895
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.874
_refine_diff_density_min         -2.19
_refine_diff_density_rms         0.165

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.4977(7) -0.0220(6) 0.1483(3) 0.0423(14) Uani 1 1 d . . .
C12 C 0.6038(6) 0.0618(6) 0.1074(3) 0.0430(14) Uani 1 1 d . . .
C13 C 0.5519(6) 0.1465(5) 0.0732(2) 0.0338(12) Uani 1 1 d . . .
C14 C 0.4190(6) 0.1182(5) 0.0921(2) 0.0350(12) Uani 1 1 d . . .
C15 C 0.3860(6) 0.0150(5) 0.1391(3) 0.0372(12) Uani 1 1 d . . .
C16 C 0.5029(10) -0.1348(7) 0.1906(3) 0.068(2) Uani 1 1 d . . .
H16A H 0.4566 -0.1414 0.2317 0.103 Uiso 1 1 calc R . .
H16B H 0.6039 -0.1136 0.2071 0.103 Uiso 1 1 calc R . .
H16C H 0.4517 -0.2229 0.1605 0.103 Uiso 1 1 calc R . .
C17 C 0.7370(8) 0.0520(9) 0.1006(4) 0.072(2) Uani 1 1 d . . .
H17A H 0.7279 -0.0363 0.1156 0.108 Uiso 1 1 calc R . .
H17B H 0.8213 0.1281 0.1307 0.108 Uiso 1 1 calc R . .
H17C H 0.7493 0.0577 0.0509 0.108 Uiso 1 1 calc R . .
C18 C 0.6265(7) 0.2464(7) 0.0215(3) 0.0495(16) Uani 1 1 d . . .
H18A H 0.6028 0.1961 -0.0255 0.074 Uiso 1 1 calc R . .
H18B H 0.7314 0.2912 0.0385 0.074 Uiso 1 1 calc R . .
H18C H 0.5937 0.3166 0.0179 0.074 Uiso 1 1 calc R . .
C19 C 0.3232(7) 0.1824(7) 0.0676(3) 0.0514(16) Uani 1 1 d . . .
H19A H 0.239 0.1169 0.0328 0.077 Uiso 1 1 calc R . .
H19B H 0.3775 0.2665 0.0456 0.077 Uiso 1 1 calc R . .
H19C H 0.2907 0.2055 0.1086 0.077 Uiso 1 1 calc R . .
C20 C 0.2497(8) -0.0465(8) 0.1694(4) 0.070(2) Uani 1 1 d . . .
H20A H 0.24 -0.1296 0.1917 0.104 Uiso 1 1 calc R . .
H20B H 0.1661 -0.0711 0.1311 0.104 Uiso 1 1 calc R . .
H20C H 0.2543 0.021 0.2051 0.104 Uiso 1 1 calc R . .
C21 C 0.6433(6) 0.3038(5) 0.4698(2) 0.0305(11) Uani 1 1 d . . .
C22 C 0.7190(6) 0.2273(6) 0.4630(2) 0.0364(12) Uani 1 1 d . . .
C23 C 0.6195(7) 0.0987(6) 0.4275(3) 0.0411(14) Uani 1 1 d . . .
C24 C 0.4820(7) 0.0943(6) 0.4120(3) 0.0467(16) Uani 1 1 d . . .
C25 C 0.4957(6) 0.2223(6) 0.4377(2) 0.0352(12) Uani 1 1 d . . .
C26 C 0.7074(8) 0.4438(6) 0.5082(3) 0.0531(17) Uani 1 1 d . . .
H26A H 0.6315 0.471 0.5087 0.08 Uiso 1 1 calc R . .
H26B H 0.7815 0.51 0.484 0.08 Uiso 1 1 calc R . .
H26C H 0.7514 0.443 0.5571 0.08 Uiso 1 1 calc R . .
C27 C 0.8769(7) 0.2778(9) 0.4908(3) 0.065(2) Uani 1 1 d . . .
H27A H 0.9029 0.2061 0.4791 0.097 Uiso 1 1 calc R . .
H27B H 0.8975 0.2991 0.5425 0.097 Uiso 1 1 calc R . .
H27C H 0.9336 0.3613 0.4689 0.097 Uiso 1 1 calc R . .
C28 C 0.6516(13) -0.0166(8) 0.4125(4) 0.088(3) Uani 1 1 d . . .
H28A H 0.5693 -0.0891 0.3796 0.133 Uiso 1 1 calc R . .
H28B H 0.6685 -0.0545 0.457 0.133 Uiso 1 1 calc R . .
H28C H 0.7381 0.018 0.391 0.133 Uiso 1 1 calc R . .
C29 C 0.3437(9) -0.0272(7) 0.3762(3) 0.088(3) Uani 1 1 d . . .
H29A H 0.3064 -0.0945 0.4106 0.132 Uiso 1 1 calc R . .
H29B H 0.3619 -0.0704 0.3366 0.132 Uiso 1 1 calc R . .
H29C H 0.2725 0.0036 0.3582 0.132 Uiso 1 1 calc R . .
C30 C 0.3752(7) 0.2612(8) 0.4355(3) 0.0584(19) Uani 1 1 d . . .
H30A H 0.3214 0.2201 0.4734 0.088 Uiso 1 1 calc R . .
H30B H 0.3096 0.2266 0.3892 0.088 Uiso 1 1 calc R . .
H30C H 0.4168 0.3619 0.4424 0.088 Uiso 1 1 calc R . .
C31 C 0.5238(5) 0.5699(5) 0.2201(2) 0.0285(10) Uani 1 1 d . . .
C32 C 0.5933(6) 0.6231(5) 0.2918(3) 0.0313(11) Uani 1 1 d . . .
C33 C 0.7411(6) 0.7041(5) 0.2950(3) 0.0332(11) Uani 1 1 d . . .
C34 C 0.7675(6) 0.7052(5) 0.2246(3) 0.0303(11) Uani 1 1 d . . .
C35 C 0.6355(6) 0.6219(5) 0.1790(2) 0.0312(11) Uani 1 1 d . . .
C36 C 0.3683(6) 0.4824(6) 0.1931(3) 0.0452(14) Uani 1 1 d . . .
H36A H 0.3295 0.4083 0.2239 0.068 Uiso 1 1 calc R . .
H36B H 0.3536 0.4423 0.1446 0.068 Uiso 1 1 calc R . .
H36C H 0.3183 0.5385 0.1929 0.068 Uiso 1 1 calc R . .
C37 C 0.5141(7) 0.5950(6) 0.3534(3) 0.0458(14) Uani 1 1 d . . .
H37A H 0.4493 0.6367 0.3476 0.069 Uiso 1 1 calc R . .
H37B H 0.5842 0.6349 0.3981 0.069 Uiso 1 1 calc R . .
H37C H 0.4573 0.4951 0.3544 0.069 Uiso 1 1 calc R . .
C38 C 0.8539(8) 0.7848(7) 0.3593(3) 0.0542(16) Uani 1 1 d . . .
H38A H 0.8779 0.8825 0.3593 0.081 Uiso 1 1 calc R . .
H38B H 0.9409 0.7753 0.3582 0.081 Uiso 1 1 calc R . .
H38C H 0.8166 0.7496 0.4024 0.081 Uiso 1 1 calc R . .
C39 C 0.9117(7) 0.7952(7) 0.2026(4) 0.0546(17) Uani 1 1 d . . .
H39A H 0.9127 0.7571 0.1562 0.082 Uiso 1 1 calc R . .
H39B H 0.9904 0.7972 0.2382 0.082 Uiso 1 1 calc R . .
H39C H 0.9247 0.8892 0.1993 0.082 Uiso 1 1 calc R . .
C40 C 0.6164(8) 0.6007(7) 0.0995(3) 0.0508(16) Uani 1 1 d . . .
H40A H 0.6271 0.6855 0.0789 0.076 Uiso 1 1 calc R . .
H40B H 0.5199 0.5249 0.0802 0.076 Uiso 1 1 calc R . .
H40C H 0.6898 0.5778 0.0874 0.076 Uiso 1 1 calc R . .
I1 I 1.10357(4) 0.60034(4) 0.288896(19) 0.04124(14) Uani 1 1 d . . .
I2 I 1.02196(5) 0.22257(5) 0.28958(3) 0.06833(18) Uani 1 1 d . . .
N1 N 0.5308(4) 0.2964(4) 0.26047(18) 0.0250(8) Uani 1 1 d . . .
N12 N 0.6881(5) 0.1679(4) 0.2828(2) 0.0290(9) Uani 1 1 d . . .
H12 H 0.6887 0.0844 0.2894 0.035 Uiso 1 1 calc R . .
N13 N 0.7437(4) 0.3885(4) 0.1889(2) 0.0285(9) Uani 1 1 d . . .
H13 H 0.7746 0.4225 0.1471 0.034 Uiso 1 1 calc R . .
N23 N 0.7812(4) 0.4441(4) 0.34480(19) 0.0257(8) Uani 1 1 d . . .
H23 H 0.8314 0.5086 0.3844 0.031 Uiso 1 1 calc R . .
Ni1 Ni 0.87464(7) 0.35985(6) 0.28200(3) 0.02866(17) Uani 1 1 d . . .
Ti1 Ti 0.59188(9) 0.20701(9) 0.19707(4) 0.0237(2) Uani 1 1 d . . .
Ti2 Ti 0.62663(9) 0.26088(9) 0.34625(4) 0.0245(2) Uani 1 1 d . . .
Ti3 Ti 0.68258(9) 0.47622(9) 0.25654(4) 0.0242(2) Uani 1 1 d . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C15 1.407(9) . ?
C11 C12 1.440(8) . ?
C11 C16 1.506(8) . ?
C11 Ti1 2.345(5) . ?
C12 C13 1.402(8) . ?
C12 C17 1.493(9) . ?
C12 Ti1 2.383(5) . ?
C13 C14 1.408(8) . ?
C13 C18 1.513(7) . ?
C13 Ti1 2.370(4) . ?
C14 C15 1.406(7) . ?
C14 C19 1.504(8) . ?
C14 Ti1 2.337(5) . ?
C15 C20 1.506(8) . ?
C15 Ti1 2.313(5) . ?
C21 C25 1.418(7) . ?
C21 C22 1.421(7) . ?
C21 C26 1.486(8) . ?
C21 Ti2 2.367(4) . ?
C22 C23 1.391(8) . ?
C22 C27 1.499(8) . ?
C22 Ti2 2.394(5) . ?
C23 C24 1.420(9) . ?
C23 C28 1.489(8) . ?
C23 Ti2 2.361(5) . ?
C24 C25 1.416(8) . ?
C24 C29 1.498(8) . ?
C24 Ti2 2.319(5) . ?
C25 C30 1.518(8) . ?
C25 Ti2 2.333(5) . ?
C31 C32 1.421(7) . ?
C31 C35 1.429(7) . ?
C31 C36 1.470(7) . ?
C31 Ti3 2.371(5) . ?
C32 C33 1.391(7) . ?
C32 C37 1.512(7) . ?
C32 Ti3 2.353(5) . ?
C33 C34 1.419(7) . ?
C33 C38 1.500(8) . ?
C33 Ti3 2.355(5) . ?
C34 C35 1.400(8) . ?
C34 C39 1.523(7) . ?
C34 Ti3 2.372(5) . ?
C35 C40 1.503(7) . ?
C35 Ti3 2.360(5) . ?
I1 Ni1 2.6182(9) . ?
I2 Ni1 2.6151(8) . ?
N1 Ti3 1.898(4) . ?
N1 Ti1 1.914(4) . ?
N1 Ti2 1.930(4) . ?
N12 Ti2 1.944(4) . ?
N12 Ti1 1.949(4) . ?
N12 Ni1 2.125(4) . ?
N13 Ti1 1.928(4) . ?
N13 Ti3 1.959(4) . ?
N13 Ni1 2.197(4) . ?
N23 Ti2 1.926(4) . ?
N23 Ti3 1.964(4) . ?
N23 Ni1 2.118(4) . ?
Ni1 Ti2 2.8407(11) . ?
Ni1 Ti3 2.8493(11) . ?
Ni1 Ti1 2.8574(12) . ?
Ti1 Ti3 2.8064(13) . ?
Ti1 Ti2 2.8375(11) . ?
Ti2 Ti3 2.8333(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
C15 C11 C12 108.5(5) . . ?
C15 C11 C16 126.1(6) . . ?
C12 C11 C16 125.3(6) . . ?
C15 C11 Ti1 71.2(3) . . ?
C12 C11 Ti1 73.7(3) . . ?
C16 C11 Ti1 123.4(4) . . ?
C13 C12 C11 106.3(5) . . ?
C13 C12 C17 127.9(6) . . ?
C11 C12 C17 125.7(6) . . ?
C13 C12 Ti1 72.3(3) . . ?
C11 C12 Ti1 70.8(3) . . ?
C17 C12 Ti1 124.4(4) . . ?
C12 C13 C14 109.3(5) . . ?
C12 C13 C18 124.0(5) . . ?
C14 C13 C18 126.6(5) . . ?
C12 C13 Ti1 73.3(3) . . ?
C14 C13 Ti1 71.3(3) . . ?
C18 C13 Ti1 123.9(4) . . ?
C15 C14 C13 108.2(5) . . ?
C15 C14 C19 123.7(5) . . ?
C13 C14 C19 128.1(5) . . ?
C15 C14 Ti1 71.5(3) . . ?
C13 C14 Ti1 73.9(3) . . ?
C19 C14 Ti1 120.8(4) . . ?
C14 C15 C11 107.7(5) . . ?
C14 C15 C20 124.1(6) . . ?
C11 C15 C20 128.1(6) . . ?
C14 C15 Ti1 73.3(3) . . ?
C11 C15 Ti1 73.7(3) . . ?
C20 C15 Ti1 121.2(4) . . ?
C25 C21 C22 109.3(5) . . ?
C25 C21 C26 125.5(5) . . ?
C22 C21 C26 125.1(5) . . ?
C25 C21 Ti2 71.1(2) . . ?
C22 C21 Ti2 73.7(3) . . ?
C26 C21 Ti2 124.1(3) . . ?
C23 C22 C21 107.4(5) . . ?
C23 C22 C27 127.3(6) . . ?
C21 C22 C27 125.2(6) . . ?
C23 C22 Ti2 71.7(3) . . ?
C21 C22 Ti2 71.6(2) . . ?
C27 C22 Ti2 123.1(4) . . ?
C22 C23 C24 108.3(5) . . ?
C22 C23 C28 125.3(7) . . ?
C24 C23 C28 126.3(7) . . ?
C22 C23 Ti2 74.3(3) . . ?
C24 C23 Ti2 70.7(3) . . ?
C28 C23 Ti2 123.5(4) . . ?
C25 C24 C23 108.9(5) . . ?
C25 C24 C29 125.4(7) . . ?
C23 C24 C29 125.7(7) . . ?
C25 C24 Ti2 72.8(3) . . ?
C23 C24 Ti2 74.0(3) . . ?
C29 C24 Ti2 120.8(4) . . ?
C24 C25 C21 106.0(5) . . ?
C24 C25 C30 126.9(6) . . ?
C21 C25 C30 127.0(6) . . ?
C24 C25 Ti2 71.8(3) . . ?
C21 C25 Ti2 73.8(3) . . ?
C30 C25 Ti2 122.2(3) . . ?
C32 C31 C35 106.0(4) . . ?
C32 C31 C36 127.3(5) . . ?
C35 C31 C36 126.7(5) . . ?
C32 C31 Ti3 71.8(3) . . ?
C35 C31 Ti3 72.0(3) . . ?
C36 C31 Ti3 122.3(4) . . ?
C33 C32 C31 109.6(4) . . ?
C33 C32 C37 126.8(5) . . ?
C31 C32 C37 123.6(5) . . ?
C33 C32 Ti3 72.9(3) . . ?
C31 C32 Ti3 73.2(3) . . ?
C37 C32 Ti3 121.1(3) . . ?
C32 C33 C34 107.7(5) . . ?
C32 C33 C38 127.5(5) . . ?
C34 C33 C38 124.7(5) . . ?
C32 C33 Ti3 72.7(3) . . ?
C34 C33 Ti3 73.2(3) . . ?
C38 C33 Ti3 122.8(4) . . ?
C35 C34 C33 108.0(4) . . ?
C35 C34 C39 126.5(5) . . ?
C33 C34 C39 125.1(5) . . ?
C35 C34 Ti3 72.3(3) . . ?
C33 C34 Ti3 71.9(3) . . ?
C39 C34 Ti3 126.9(4) . . ?
C34 C35 C31 108.7(4) . . ?
C34 C35 C40 124.5(5) . . ?
C31 C35 C40 126.7(5) . . ?
C34 C35 Ti3 73.3(3) . . ?
C31 C35 Ti3 72.8(3) . . ?
C40 C35 Ti3 123.1(4) . . ?
Ti3 N1 Ti1 94.80(17) . . ?
Ti3 N1 Ti2 95.49(17) . . ?
Ti1 N1 Ti2 95.14(18) . . ?
Ti2 N12 Ti1 93.59(18) . . ?
Ti2 N12 Ni1 88.43(16) . . ?
Ti1 N12 Ni1 88.95(16) . . ?
Ti1 N13 Ti3 92.43(17) . . ?
Ti1 N13 Ni1 87.44(15) . . ?
Ti3 N13 Ni1 86.37(15) . . ?
Ti2 N23 Ti3 93.51(17) . . ?
Ti2 N23 Ni1 89.14(16) . . ?
Ti3 N23 Ni1 88.46(14) . . ?
N23 Ni1 N12 85.69(15) . . ?
N23 Ni1 N13 86.74(14) . . ?
N12 Ni1 N13 85.32(15) . . ?
N23 Ni1 I2 142.31(10) . . ?
N12 Ni1 I2 87.25(11) . . ?
N13 Ni1 I2 129.46(11) . . ?
N23 Ni1 I1 91.42(11) . . ?
N12 Ni1 I1 176.51(10) . . ?
N13 Ni1 I1 96.48(11) . . ?
I2 Ni1 I1 93.87(3) . . ?
N23 Ni1 Ti2 42.67(11) . . ?
N12 Ni1 Ti2 43.16(11) . . ?
N13 Ni1 Ti2 87.28(10) . . ?
I2 Ni1 Ti2 118.73(3) . . ?
I1 Ni1 Ti2 133.80(3) . . ?
N23 Ni1 Ti3 43.55(10) . . ?
N12 Ni1 Ti3 86.57(11) . . ?
N13 Ni1 Ti3 43.33(10) . . ?
I2 Ni1 Ti3 170.96(3) . . ?
I1 Ni1 Ti3 92.69(3) . . ?
Ti2 Ni1 Ti3 59.73(3) . . ?
N23 Ni1 Ti1 86.63(11) . . ?
N12 Ni1 Ti1 43.00(11) . . ?
N13 Ni1 Ti1 42.38(10) . . ?
I2 Ni1 Ti1 112.23(3) . . ?
I1 Ni1 Ti1 138.86(3) . . ?
Ti2 Ni1 Ti1 59.73(3) . . ?
Ti3 Ni1 Ti1 58.91(3) . . ?
N1 Ti1 N13 86.57(17) . . ?
N1 Ti1 N12 85.77(16) . . ?
N13 Ti1 N12 98.15(18) . . ?
N1 Ti1 C15 106.76(19) . . ?
N13 Ti1 C15 146.28(18) . . ?
N12 Ti1 C15 113.33(19) . . ?
N1 Ti1 C14 109.24(19) . . ?
N13 Ti1 C14 111.37(18) . . ?
N12 Ti1 C14 147.19(19) . . ?
C15 Ti1 C14 35.20(18) . . ?
N1 Ti1 C11 133.6(2) . . ?
N13 Ti1 C11 139.60(19) . . ?
N12 Ti1 C11 90.25(18) . . ?
C15 Ti1 C11 35.2(2) . . ?
C14 Ti1 C11 58.0(2) . . ?
N1 Ti1 C13 138.25(18) . . ?
N13 Ti1 C13 91.00(17) . . ?
N12 Ti1 C13 135.67(18) . . ?
C15 Ti1 C13 58.25(18) . . ?
C14 Ti1 C13 34.80(19) . . ?
C11 Ti1 C13 57.66(18) . . ?
N1 Ti1 C12 165.49(19) . . ?
N13 Ti1 C12 104.33(19) . . ?
N12 Ti1 C12 101.83(19) . . ?
C15 Ti1 C12 58.9(2) . . ?
C14 Ti1 C12 58.1(2) . . ?
C11 Ti1 C12 35.5(2) . . ?
C13 Ti1 C12 34.32(19) . . ?
N1 Ti1 Ti3 42.37(12) . . ?
N13 Ti1 Ti3 44.22(12) . . ?
N12 Ti1 Ti3 91.25(12) . . ?
C15 Ti1 Ti3 140.72(16) . . ?
C14 Ti1 Ti3 119.74(14) . . ?
C11 Ti1 Ti3 175.53(17) . . ?
C13 Ti1 Ti3 123.23(13) . . ?
C12 Ti1 Ti3 147.86(16) . . ?
N1 Ti1 Ti2 42.64(11) . . ?
N13 Ti1 Ti2 92.80(12) . . ?
N12 Ti1 Ti2 43.13(12) . . ?
C15 Ti1 Ti2 118.19(13) . . ?
C14 Ti1 Ti2 143.12(14) . . ?
C11 Ti1 Ti2 118.72(13) . . ?
C13 Ti1 Ti2 176.17(13) . . ?
C12 Ti1 Ti2 143.54(15) . . ?
Ti3 Ti1 Ti2 60.26(3) . . ?
N1 Ti1 Ni1 86.36(12) . . ?
N13 Ti1 Ni1 50.18(12) . . ?
N12 Ti1 Ni1 48.05(13) . . ?
C15 Ti1 Ni1 157.42(15) . . ?
C14 Ti1 Ni1 156.30(14) . . ?
C11 Ti1 Ni1 123.36(16) . . ?
C13 Ti1 Ni1 122.73(13) . . ?
C12 Ti1 Ni1 107.95(14) . . ?
Ti3 Ti1 Ni1 60.40(3) . . ?
Ti2 Ti1 Ni1 59.84(3) . . ?
N23 Ti2 N1 85.59(16) . . ?
N23 Ti2 N12 96.44(17) . . ?
N1 Ti2 N12 85.49(16) . . ?
N23 Ti2 C24 148.23(17) . . ?
N1 Ti2 C24 117.2(2) . . ?
N12 Ti2 C24 106.6(2) . . ?
N23 Ti2 C25 117.72(18) . . ?
N1 Ti2 C25 111.84(18) . . ?
N12 Ti2 C25 141.95(19) . . ?
C24 Ti2 C25 35.4(2) . . ?
N23 Ti2 C23 127.7(2) . . ?
N1 Ti2 C23 146.5(2) . . ?
N12 Ti2 C23 87.66(18) . . ?
C24 Ti2 C23 35.3(2) . . ?
C25 Ti2 C23 58.87(19) . . ?
N23 Ti2 C21 90.53(17) . . ?
N1 Ti2 C21 135.45(18) . . ?
N12 Ti2 C21 138.97(18) . . ?
C24 Ti2 C21 57.74(18) . . ?
C25 Ti2 C21 35.11(18) . . ?
C23 Ti2 C21 57.30(18) . . ?
N23 Ti2 C22 95.90(18) . . ?
N1 Ti2 C22 169.88(18) . . ?
N12 Ti2 C22 104.24(18) . . ?
C24 Ti2 C22 57.8(2) . . ?
C25 Ti2 C22 58.65(18) . . ?
C23 Ti2 C22 34.0(2) . . ?
C21 Ti2 C22 34.73(18) . . ?
N23 Ti2 Ti3 43.78(11) . . ?
N1 Ti2 Ti3 41.82(12) . . ?
N12 Ti2 Ti3 90.55(12) . . ?
C24 Ti2 Ti3 152.82(19) . . ?
C25 Ti2 Ti3 125.32(15) . . ?
C23 Ti2 Ti3 171.04(17) . . ?
C21 Ti2 Ti3 120.55(13) . . ?
C22 Ti2 Ti3 138.91(15) . . ?
N23 Ti2 Ti1 90.94(11) . . ?
N1 Ti2 Ti1 42.22(12) . . ?
N12 Ti2 Ti1 43.28(12) . . ?
C24 Ti2 Ti1 120.83(14) . . ?
C25 Ti2 Ti1 142.18(14) . . ?
C23 Ti2 Ti1 123.34(14) . . ?
C21 Ti2 Ti1 177.08(13) . . ?
C22 Ti2 Ti1 147.46(14) . . ?
Ti3 Ti2 Ti1 59.32(3) . . ?
N23 Ti2 Ni1 48.20(12) . . ?
N1 Ti2 Ni1 86.55(12) . . ?
N12 Ti2 Ni1 48.41(13) . . ?
C24 Ti2 Ni1 146.24(19) . . ?
C25 Ti2 Ni1 157.39(14) . . ?
C23 Ti2 Ni1 112.59(16) . . ?
C21 Ti2 Ni1 122.30(13) . . ?
C22 Ti2 Ni1 101.93(13) . . ?
Ti3 Ti2 Ni1 60.29(3) . . ?
Ti1 Ti2 Ni1 60.43(3) . . ?
N1 Ti3 N13 86.14(17) . . ?
N1 Ti3 N23 85.40(16) . . ?
N13 Ti3 N23 98.12(17) . . ?
N1 Ti3 C32 103.76(18) . . ?
N13 Ti3 C32 154.87(17) . . ?
N23 Ti3 C32 105.57(17) . . ?
N1 Ti3 C33 136.66(18) . . ?
N13 Ti3 C33 136.04(17) . . ?
N23 Ti3 C33 95.48(17) . . ?
C32 Ti3 C33 34.36(18) . . ?
N1 Ti3 C35 118.66(18) . . ?
N13 Ti3 C35 97.19(17) . . ?
N23 Ti3 C35 152.25(18) . . ?
C32 Ti3 C35 57.75(17) . . ?
C33 Ti3 C35 57.88(17) . . ?
N1 Ti3 C31 94.01(17) . . ?
N13 Ti3 C31 122.66(17) . . ?
N23 Ti3 C31 139.13(16) . . ?
C32 Ti3 C31 35.00(17) . . ?
C33 Ti3 C31 58.17(17) . . ?
C35 Ti3 C31 35.17(17) . . ?
N1 Ti3 C34 151.45(18) . . ?
N13 Ti3 C34 103.70(16) . . ?
N23 Ti3 C34 118.78(18) . . ?
C32 Ti3 C34 57.40(17) . . ?
C33 Ti3 C34 34.94(17) . . ?
C35 Ti3 C34 34.43(18) . . ?
C31 Ti3 C34 57.99(17) . . ?
N1 Ti3 Ti1 42.82(12) . . ?
N13 Ti3 Ti1 43.34(12) . . ?
N23 Ti3 Ti1 91.07(12) . . ?
C32 Ti3 Ti1 142.07(14) . . ?
C33 Ti3 Ti1 173.37(12) . . ?
C35 Ti3 Ti1 115.77(13) . . ?
C31 Ti3 Ti1 115.76(13) . . ?
C34 Ti3 Ti1 140.83(13) . . ?
N1 Ti3 Ti2 42.69(11) . . ?
N13 Ti3 Ti2 92.26(12) . . ?
N23 Ti3 Ti2 42.71(12) . . ?
C32 Ti3 Ti2 110.78(12) . . ?
C33 Ti3 Ti2 124.56(12) . . ?
C35 Ti3 Ti2 158.55(13) . . ?
C31 Ti3 Ti2 124.68(12) . . ?
C34 Ti3 Ti2 158.10(13) . . ?
Ti1 Ti3 Ti2 60.41(3) . . ?
N1 Ti3 Ni1 86.89(12) . . ?
N13 Ti3 Ni1 50.30(12) . . ?
N23 Ti3 Ni1 47.99(11) . . ?
C32 Ti3 Ni1 151.30(13) . . ?
C33 Ti3 Ni1 124.99(13) . . ?
C35 Ti3 Ni1 139.16(13) . . ?
C31 Ti3 Ni1 172.87(12) . . ?
C34 Ti3 Ni1 120.14(13) . . ?
Ti1 Ti3 Ni1 60.69(3) . . ?
Ti2 Ti3 Ni1 59.99(3) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 44 4 ' '
2 0.000 0.078 0.000 233 34 ' '
_platon_squeeze_details          
; This compound crystallized with half a molecule of toluene, which was
found in the difference Fourier map, but it was not possible to get a 
chemical sensible model for it, so Squeeze procedure was used to remove
its contribution to the structure factors.
;
_exptl_crystal_recrystallization_method 
'Slow diffusion of toluene solutions of the starting materials'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1054849'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;

_audit_creation_date             2015-02-05T17:03:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C30 H48 I2 N4 Pd Ti3, I2, 0.75(C7 H8)'
_chemical_formula_sum            'C35.25 H54 I4 N4 Pd Ti3'
_chemical_formula_weight         1291.52

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   19.257(5)
_cell_length_b                   21.230(2)
_cell_length_c                   22.053(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.86(3)
_cell_angle_gamma                90
_cell_volume                     8823(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    978
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4940
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 9 0.153
-1 0 2 0.116
-9 0 -1 0.095
1 0 -1 0.169
-1 0 -18 0.141
0 -1 0 0.073
0 1 0 0.144


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

_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_number            258793
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             15933
_reflns_number_gt                11268
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+66.6816P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15933
_refine_ls_number_parameters     787
_refine_ls_number_restraints     110
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.091
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.158

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C11 C 0.1172(5) 0.3815(4) 0.6118(4) 0.0464(19) Uani 1 1 d . U . . .
C12 C 0.1407(4) 0.3277(5) 0.6474(3) 0.0466(19) Uani 1 1 d . U . . .
C13 C 0.1111(5) 0.2743(4) 0.6126(4) 0.0483(19) Uani 1 1 d . U . . .
C14 C 0.0698(4) 0.2957(4) 0.5571(4) 0.0451(18) Uani 1 1 d . U . . .
C15 C 0.0727(5) 0.3618(4) 0.5570(4) 0.048(2) Uani 1 1 d . U . . .
C16 C 0.1350(8) 0.4482(5) 0.6305(6) 0.101(5) Uani 1 1 d . U . . .
H16A H 0.1468 0.4713 0.5954 0.152 Uiso 1 1 calc R U . . .
H16B H 0.1757 0.449 0.6654 0.152 Uiso 1 1 calc R U . . .
H16C H 0.0941 0.4681 0.6428 0.152 Uiso 1 1 calc R U . . .
C17 C 0.1876(6) 0.3270(8) 0.7117(4) 0.101(5) Uani 1 1 d . U . . .
H17A H 0.1579 0.3248 0.7428 0.151 Uiso 1 1 calc R U . . .
H17B H 0.2162 0.3656 0.718 0.151 Uiso 1 1 calc R U . . .
H17C H 0.2191 0.2903 0.7159 0.151 Uiso 1 1 calc R U . . .
C18 C 0.1168(7) 0.2071(5) 0.6335(7) 0.105(5) Uani 1 1 d . U . . .
H18A H 0.0754 0.1961 0.6508 0.157 Uiso 1 1 calc R U . . .
H18B H 0.1601 0.2015 0.6652 0.157 Uiso 1 1 calc R U . . .
H18C H 0.1186 0.1797 0.5981 0.157 Uiso 1 1 calc R U . . .
C19 C 0.0268(6) 0.2561(6) 0.5049(6) 0.088(4) Uani 1 1 d . U . . .
H19A H 0.044 0.2126 0.5088 0.133 Uiso 1 1 calc R U . . .
H19B H 0.0322 0.2733 0.4649 0.133 Uiso 1 1 calc R U . . .
H19C H -0.0234 0.2571 0.5075 0.133 Uiso 1 1 calc R U . . .
C20 C 0.0314(7) 0.4033(7) 0.5074(5) 0.097(4) Uani 1 1 d . U . . .
H20A H -0.0166 0.4093 0.5147 0.146 Uiso 1 1 calc R U . . .
H20B H 0.0288 0.3835 0.4668 0.146 Uiso 1 1 calc R U . . .
H20C H 0.0551 0.4443 0.5082 0.146 Uiso 1 1 calc R U . . .
C21 C 0.4477(4) 0.3575(4) 0.6508(3) 0.0384(19) Uani 1 1 d . . . . .
C22 C 0.4702(4) 0.3100(4) 0.6144(3) 0.0406(19) Uani 1 1 d . . . . .
C23 C 0.4446(5) 0.2512(4) 0.6312(4) 0.046(2) Uani 1 1 d . . . . .
C24 C 0.4071(4) 0.2628(4) 0.6787(3) 0.0401(19) Uani 1 1 d . . . . .
C25 C 0.4094(4) 0.3286(4) 0.6903(3) 0.0363(18) Uani 1 1 d . . . . .
C26 C 0.4645(5) 0.4263(4) 0.6488(4) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.4226 0.4511 0.6524 0.074 Uiso 1 1 calc R U . . .
H26B H 0.4783 0.4362 0.6095 0.074 Uiso 1 1 calc R U . . .
H26C H 0.5037 0.4367 0.6833 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5171(5) 0.3200(5) 0.5690(4) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.5175 0.3648 0.5583 0.084 Uiso 1 1 calc R U . . .
H27B H 0.4992 0.2954 0.5314 0.084 Uiso 1 1 calc R U . . .
H27C H 0.5655 0.3064 0.5874 0.084 Uiso 1 1 calc R U . . .
C28 C 0.4564(6) 0.1875(4) 0.6044(5) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.4926 0.1644 0.6339 0.099 Uiso 1 1 calc R U . . .
H28B H 0.4726 0.1932 0.5654 0.099 Uiso 1 1 calc R U . . .
H28C H 0.4119 0.1637 0.5967 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3754(6) 0.2132(4) 0.7136(4) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.3596 0.1774 0.6862 0.098 Uiso 1 1 calc R U . . .
H29B H 0.3348 0.231 0.7282 0.098 Uiso 1 1 calc R U . . .
H29C H 0.4112 0.199 0.7492 0.098 Uiso 1 1 calc R U . . .
C30 C 0.3793(5) 0.3628(4) 0.7400(4) 0.051(2) Uani 1 1 d . . . . .
H30A H 0.4184 0.3769 0.773 0.076 Uiso 1 1 calc R U . . .
H30B H 0.3486 0.334 0.7574 0.076 Uiso 1 1 calc R U . . .
H30C H 0.3516 0.3992 0.7217 0.076 Uiso 1 1 calc R U . . .
C31 C 0.2155(5) 0.4486(4) 0.3976(4) 0.0487(19) Uani 1 1 d . U . . .
C32 C 0.2432(5) 0.4859(3) 0.4511(3) 0.0401(17) Uani 1 1 d . U . . .
C33 C 0.3183(5) 0.4785(4) 0.4643(5) 0.063(2) Uani 1 1 d . U . . .
C34 C 0.3362(7) 0.4363(6) 0.4223(7) 0.086(3) Uani 1 1 d . U . . .
C35 C 0.2735(8) 0.4187(4) 0.3813(5) 0.074(3) Uani 1 1 d . U . . .
C36 C 0.1392(7) 0.4468(6) 0.3653(6) 0.117(5) Uani 1 1 d . U . . .
H36A H 0.1094 0.4421 0.396 0.175 Uiso 1 1 calc R U . . .
H36B H 0.1314 0.4111 0.3366 0.175 Uiso 1 1 calc R U . . .
H36C H 0.127 0.4861 0.3423 0.175 Uiso 1 1 calc R U . . .
C37 C 0.2021(8) 0.5268(5) 0.4857(6) 0.099(4) Uani 1 1 d . U . . .
H37A H 0.221 0.5227 0.5303 0.149 Uiso 1 1 calc R U . . .
H37B H 0.1521 0.514 0.4763 0.149 Uiso 1 1 calc R U . . .
H37C H 0.2059 0.5708 0.4732 0.149 Uiso 1 1 calc R U . . .
C38 C 0.3682(9) 0.5137(6) 0.5157(7) 0.161(8) Uani 1 1 d . U . . .
H38A H 0.3574 0.5024 0.5558 0.241 Uiso 1 1 calc R U . . .
H38B H 0.3619 0.5592 0.5091 0.241 Uiso 1 1 calc R U . . .
H38C H 0.4174 0.5022 0.5153 0.241 Uiso 1 1 calc R U . . .
C39 C 0.4109(8) 0.4196(8) 0.4187(11) 0.199(9) Uani 1 1 d . U . . .
H39A H 0.432 0.4542 0.3994 0.299 Uiso 1 1 calc R U . . .
H39B H 0.4107 0.3813 0.3939 0.299 Uiso 1 1 calc R U . . .
H39C H 0.4387 0.4122 0.4606 0.299 Uiso 1 1 calc R U . . .
C40 C 0.2666(13) 0.3772(6) 0.3247(6) 0.188(9) Uani 1 1 d . U . . .
H40A H 0.2468 0.4017 0.2875 0.283 Uiso 1 1 calc R U . . .
H40B H 0.235 0.3417 0.3282 0.283 Uiso 1 1 calc R U . . .
H40C H 0.3135 0.3611 0.3216 0.283 Uiso 1 1 calc R U . . .
I1 I 0.20944(3) 0.12968(2) 0.50481(2) 0.04770(15) Uani 1 1 d . . . . .
I2 I 0.30179(3) 0.20441(3) 0.38862(2) 0.04142(14) Uani 1 1 d . . . . .
N1 N 0.2725(3) 0.3796(3) 0.5689(3) 0.0316(14) Uani 1 1 d . . . . .
N12 N 0.2640(3) 0.2568(3) 0.5853(3) 0.0314(14) Uani 1 1 d . . . . .
H12 H 0.2616 0.2246 0.6179 0.038 Uiso 1 1 calc R U . . .
N13 N 0.1769(3) 0.3416(3) 0.4732(3) 0.0344(14) Uani 1 1 d . . . . .
H13 H 0.142 0.3338 0.4415 0.041 Uiso 1 1 calc R U . . .
N23 N 0.3442(3) 0.3143(3) 0.5008(2) 0.0279(13) Uani 1 1 d . . . . .
H23 H 0.3887 0.3149 0.484 0.033 Uiso 1 1 calc R U . . .
Pd1 Pd 0.27726(3) 0.23454(2) 0.49620(2) 0.02822(13) Uani 1 1 d . . . . .
Ti1 Ti 0.19033(7) 0.32569(6) 0.56011(6) 0.0297(3) Uani 1 1 d . . . . .
Ti2 Ti 0.34344(7) 0.31560(6) 0.58926(5) 0.0284(3) Uani 1 1 d . . . . .
Ti3 Ti 0.26770(7) 0.38061(6) 0.48106(6) 0.0309(3) Uani 1 1 d . . . . .
C41 C 0.3060(4) -0.3316(4) 0.3433(3) 0.0326(17) Uani 1 1 d . . . . .
C42 C 0.3223(4) -0.2702(4) 0.3262(3) 0.0358(18) Uani 1 1 d . . . . .
C43 C 0.3583(4) -0.2758(4) 0.2773(3) 0.0376(19) Uani 1 1 d . . . . .
C44 C 0.3650(4) -0.3401(4) 0.2638(3) 0.0352(17) Uani 1 1 d . . . . .
C45 C 0.3327(4) -0.3754(3) 0.3054(3) 0.0314(16) Uani 1 1 d . . . . .
C46 C 0.2718(5) -0.3494(5) 0.3966(4) 0.053(2) Uani 1 1 d . . . . .
H46A H 0.3075 -0.3485 0.4353 0.079 Uiso 1 1 calc R U . . .
H46B H 0.2518 -0.3919 0.3899 0.079 Uiso 1 1 calc R U . . .
H46C H 0.2339 -0.3194 0.3993 0.079 Uiso 1 1 calc R U . . .
C47 C 0.3082(5) -0.2102(4) 0.3575(4) 0.059(3) Uani 1 1 d . . . . .
H47A H 0.352 -0.1959 0.3849 0.089 Uiso 1 1 calc R U . . .
H47B H 0.2718 -0.2177 0.3819 0.089 Uiso 1 1 calc R U . . .
H47C H 0.2916 -0.1779 0.3261 0.089 Uiso 1 1 calc R U . . .
C48 C 0.3868(6) -0.2216(4) 0.2460(4) 0.059(3) Uani 1 1 d . . . . .
H48A H 0.4388 -0.2236 0.2546 0.089 Uiso 1 1 calc R U . . .
H48B H 0.3718 -0.1818 0.2619 0.089 Uiso 1 1 calc R U . . .
H48C H 0.3685 -0.224 0.2012 0.089 Uiso 1 1 calc R U . . .
C49 C 0.4034(4) -0.3664(4) 0.2163(4) 0.048(2) Uani 1 1 d . . . . .
H49A H 0.387 -0.3448 0.1766 0.072 Uiso 1 1 calc R U . . .
H49B H 0.3937 -0.4116 0.2111 0.072 Uiso 1 1 calc R U . . .
H49C H 0.4546 -0.3597 0.2303 0.072 Uiso 1 1 calc R U . . .
C50 C 0.3305(5) -0.4458(4) 0.3116(4) 0.049(2) Uani 1 1 d . . . . .
H50A H 0.3616 -0.4587 0.3505 0.074 Uiso 1 1 calc R U . . .
H50B H 0.3467 -0.4654 0.2767 0.074 Uiso 1 1 calc R U . . .
H50C H 0.2818 -0.4592 0.3115 0.074 Uiso 1 1 calc R U . . .
C51 C 0.1806(6) -0.4820(4) 0.1209(4) 0.052(2) Uani 1 1 d . . . . .
C52 C 0.1084(5) -0.4851(3) 0.1232(4) 0.045(2) Uani 1 1 d . . . . .
C53 C 0.0699(4) -0.4493(4) 0.0733(4) 0.041(2) Uani 1 1 d . . . . .
C54 C 0.1185(4) -0.4237(3) 0.0406(3) 0.0363(18) Uani 1 1 d . . . . .
C55 C 0.1884(4) -0.4440(4) 0.0699(4) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.2413(7) -0.5175(5) 0.1629(5) 0.094(5) Uani 1 1 d . . . . .
H56A H 0.2474 -0.5587 0.1447 0.141 Uiso 1 1 calc R U . . .
H56B H 0.23 -0.5233 0.2039 0.141 Uiso 1 1 calc R U . . .
H56C H 0.2852 -0.4931 0.1669 0.141 Uiso 1 1 calc R U . . .
C57 C 0.0749(8) -0.5232(4) 0.1662(5) 0.089(4) Uani 1 1 d . . . . .
H57A H 0.0532 -0.561 0.1448 0.133 Uiso 1 1 calc R U . . .
H57B H 0.0383 -0.498 0.1799 0.133 Uiso 1 1 calc R U . . .
H57C H 0.1111 -0.5356 0.2023 0.133 Uiso 1 1 calc R U . . .
C58 C -0.0102(5) -0.4417(5) 0.0563(5) 0.069(3) Uani 1 1 d . . . . .
H58A H -0.022 -0.4041 0.0304 0.104 Uiso 1 1 calc R U . . .
H58B H -0.0289 -0.437 0.0942 0.104 Uiso 1 1 calc R U . . .
H58C H -0.0313 -0.4789 0.0335 0.104 Uiso 1 1 calc R U . . .
C59 C 0.0991(6) -0.3865(4) -0.0183(4) 0.059(3) Uani 1 1 d . . . . .
H59A H 0.0998 -0.4142 -0.0537 0.089 Uiso 1 1 calc R U . . .
H59B H 0.1334 -0.3524 -0.0178 0.089 Uiso 1 1 calc R U . . .
H59C H 0.0515 -0.3688 -0.0219 0.089 Uiso 1 1 calc R U . . .
C60 C 0.2560(5) -0.4320(5) 0.0490(5) 0.073(3) Uani 1 1 d . . . . .
H60A H 0.2956 -0.4328 0.0848 0.11 Uiso 1 1 calc R U . . .
H60B H 0.2537 -0.3906 0.0289 0.11 Uiso 1 1 calc R U . . .
H60C H 0.263 -0.4647 0.0194 0.11 Uiso 1 1 calc R U . . .
C61 C -0.0107(4) -0.3438(4) 0.2544(4) 0.044(2) Uani 1 1 d . . . . .
C62 C -0.0340(4) -0.2895(4) 0.2180(4) 0.043(2) Uani 1 1 d . . . . .
C63 C 0.0003(4) -0.2365(4) 0.2498(3) 0.0376(18) Uani 1 1 d . . . . .
C64 C 0.0452(4) -0.2583(4) 0.3059(3) 0.0368(18) Uani 1 1 d . . . . .
C65 C 0.0375(4) -0.3239(4) 0.3084(4) 0.0409(19) Uani 1 1 d . . . . .
C66 C -0.0337(6) -0.4094(5) 0.2395(5) 0.080(4) Uani 1 1 d . . . . .
H66A H 0.0073 -0.4376 0.25 0.119 Uiso 1 1 calc R U . . .
H66B H -0.0544 -0.4128 0.1952 0.119 Uiso 1 1 calc R U . . .
H66C H -0.0692 -0.4213 0.2635 0.119 Uiso 1 1 calc R U . . .
C67 C -0.0890(5) -0.2861(6) 0.1579(4) 0.074(3) Uani 1 1 d . . . . .
H67A H -0.1009 -0.3288 0.1423 0.111 Uiso 1 1 calc R U . . .
H67B H -0.0698 -0.262 0.1272 0.111 Uiso 1 1 calc R U . . .
H67C H -0.1319 -0.2653 0.1655 0.111 Uiso 1 1 calc R U . . .
C68 C -0.0116(6) -0.1682(5) 0.2321(5) 0.073(3) Uani 1 1 d . . . . .
H68A H -0.0136 -0.1633 0.1875 0.11 Uiso 1 1 calc R U . . .
H68B H 0.0274 -0.1428 0.2553 0.11 Uiso 1 1 calc R U . . .
H68C H -0.0565 -0.154 0.2418 0.11 Uiso 1 1 calc R U . . .
C69 C 0.0893(5) -0.2176(5) 0.3552(4) 0.063(3) Uani 1 1 d . . . . .
H69A H 0.0624 -0.2085 0.3874 0.094 Uiso 1 1 calc R U . . .
H69B H 0.1009 -0.178 0.3367 0.094 Uiso 1 1 calc R U . . .
H69C H 0.1332 -0.2398 0.3736 0.094 Uiso 1 1 calc R U . . .
C70 C 0.0709(5) -0.3669(5) 0.3604(4) 0.063(3) Uani 1 1 d . . . . .
H70A H 0.0342 -0.3831 0.3812 0.094 Uiso 1 1 calc R U . . .
H70B H 0.1063 -0.3435 0.3903 0.094 Uiso 1 1 calc R U . . .
H70C H 0.094 -0.4022 0.3437 0.094 Uiso 1 1 calc R U . . .
I3 I 0.19902(3) -0.22546(3) 0.03330(2) 0.04139(14) Uani 1 1 d . . . . .
I4 I 0.13214(4) -0.12511(2) 0.14365(3) 0.05609(18) Uani 1 1 d . . . . .
N2 N 0.1587(3) -0.3714(3) 0.2309(2) 0.0296(13) Uani 1 1 d . . . . .
N45 N 0.2340(3) -0.3260(3) 0.1538(2) 0.0310(14) Uani 1 1 d . . . . .
H45 H 0.2753 -0.3356 0.1343 0.037 Uiso 1 1 calc R U . . .
N46 N 0.1755(3) -0.2473(3) 0.2391(2) 0.0290(13) Uani 1 1 d . . . . .
H46 H 0.1825 -0.2116 0.2693 0.035 Uiso 1 1 calc R U . . .
N56 N 0.0647(3) -0.3260(3) 0.1371(3) 0.0297(13) Uani 1 1 d . . . . .
H56 H 0.0298 -0.3151 0.1066 0.036 Uiso 1 1 calc R U . . .
Pd2 Pd 0.18212(3) -0.23857(2) 0.14616(2) 0.02776(13) Uani 1 1 d . . . . .
Ti4 Ti 0.24092(7) -0.31851(6) 0.24291(5) 0.0278(3) Uani 1 1 d . . . . .
Ti5 Ti 0.14506(7) -0.38026(6) 0.14237(5) 0.0302(3) Uani 1 1 d . . . . .
Ti6 Ti 0.08899(7) -0.30460(6) 0.22329(5) 0.0286(3) Uani 1 1 d . . . . .
I10 I 0.47724(3) 0.23262(3) 0.40609(3) 0.05655(17) Uani 1 1 d . . . . .
I11 I 0.62356(3) 0.25355(3) 0.43795(3) 0.05664(17) Uani 1 1 d . . . . .
I12 I 0.19930(4) 0.02572(3) 0.38538(3) 0.06113(18) Uani 1 1 d . . . . .
I13 I 0.17244(4) -0.05349(3) 0.28393(3) 0.05978(18) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C15 1.395(12) . ?
C11 C12 1.406(12) . ?
C11 C16 1.494(13) . ?
C11 Ti1 2.313(8) . ?
C12 C13 1.420(12) . ?
C12 C17 1.518(12) . ?
C12 Ti1 2.319(8) . ?
C13 C14 1.393(12) . ?
C13 C18 1.497(12) . ?
C13 Ti1 2.363(8) . ?
C14 C15 1.404(12) . ?
C14 C19 1.524(12) . ?
C14 Ti1 2.395(8) . ?
C15 C20 1.500(12) . ?
C15 Ti1 2.378(9) . ?
C21 C25 1.395(11) . ?
C21 C22 1.411(11) . ?
C21 C26 1.499(11) . ?
C21 Ti2 2.355(7) . ?
C22 C23 1.420(12) . ?
C22 C27 1.496(11) . ?
C22 Ti2 2.393(8) . ?
C23 C24 1.410(12) . ?
C23 C28 1.511(11) . ?
C23 Ti2 2.404(8) . ?
C24 C25 1.419(11) . ?
C24 C29 1.506(12) . ?
C24 Ti2 2.378(7) . ?
C25 C30 1.526(11) . ?
C25 Ti2 2.343(7) . ?
C31 C35 1.393(14) . ?
C31 C32 1.431(11) . ?
C31 C36 1.495(14) . ?
C31 Ti3 2.392(7) . ?
C32 C33 1.424(13) . ?
C32 C37 1.487(13) . ?
C32 Ti3 2.351(7) . ?
C33 C34 1.382(16) . ?
C33 C38 1.523(15) . ?
C33 Ti3 2.357(8) . ?
C34 C35 1.401(17) . ?
C34 C39 1.499(16) . ?
C34 Ti3 2.349(10) . ?
C35 C40 1.513(15) . ?
C35 Ti3 2.368(9) . ?
I1 Pd1 2.6076(8) . ?
I2 Pd1 2.5925(11) . ?
N1 Ti2 1.913(6) . ?
N1 Ti3 1.920(6) . ?
N1 Ti1 1.930(6) . ?
N12 Ti2 1.962(6) . ?
N12 Ti1 2.034(6) . ?
N12 Pd1 2.087(6) . ?
N13 Ti1 1.911(6) . ?
N13 Ti3 1.911(6) . ?
N23 Ti2 1.954(6) . ?
N23 Ti3 2.020(6) . ?
N23 Pd1 2.118(6) . ?
Pd1 Ti2 2.7790(15) . ?
Pd1 Ti1 3.0827(15) . ?
Pd1 Ti3 3.1203(14) . ?
Ti1 Ti3 2.7724(19) . ?
Ti1 Ti2 2.894(2) . ?
Ti2 Ti3 2.8801(19) . ?
C41 C42 1.410(10) . ?
C41 C45 1.415(10) . ?
C41 C46 1.511(11) . ?
C41 Ti4 2.325(6) . ?
C42 C43 1.402(11) . ?
C42 C47 1.499(11) . ?
C42 Ti4 2.388(7) . ?
C43 C44 1.409(11) . ?
C43 C48 1.502(11) . ?
C43 Ti4 2.410(8) . ?
C44 C45 1.423(10) . ?
C44 C49 1.509(11) . ?
C44 Ti4 2.383(8) . ?
C45 C50 1.501(10) . ?
C45 Ti4 2.342(7) . ?
C51 C52 1.402(13) . ?
C51 C55 1.417(12) . ?
C51 C56 1.531(13) . ?
C51 Ti5 2.342(8) . ?
C52 C53 1.417(12) . ?
C52 C57 1.491(12) . ?
C52 Ti5 2.347(8) . ?
C53 C54 1.402(11) . ?
C53 C58 1.518(12) . ?
C53 Ti5 2.379(7) . ?
C54 C55 1.434(11) . ?
C54 C59 1.501(11) . ?
C54 Ti5 2.382(7) . ?
C55 C60 1.489(13) . ?
C55 Ti5 2.373(7) . ?
C61 C65 1.415(11) . ?
C61 C62 1.423(12) . ?
C61 C66 1.478(13) . ?
C61 Ti6 2.321(8) . ?
C62 C63 1.415(11) . ?
C62 C67 1.519(11) . ?
C62 Ti6 2.369(8) . ?
C63 C64 1.434(11) . ?
C63 C68 1.507(12) . ?
C63 Ti6 2.399(8) . ?
C64 C65 1.403(11) . ?
C64 C69 1.505(11) . ?
C64 Ti6 2.373(7) . ?
C65 C70 1.503(11) . ?
C65 Ti6 2.333(7) . ?
I3 Pd2 2.5906(11) . ?
I4 Pd2 2.5902(8) . ?
N2 Ti4 1.914(6) . ?
N2 Ti5 1.926(5) . ?
N2 Ti6 1.936(6) . ?
N45 Ti4 1.949(5) . ?
N45 Ti5 2.036(6) . ?
N45 Pd2 2.098(6) . ?
N46 Ti4 1.958(6) . ?
N46 Ti6 2.034(6) . ?
N46 Pd2 2.087(5) . ?
N56 Ti5 1.913(6) . ?
N56 Ti6 1.917(6) . ?
Pd2 Ti4 2.7786(14) . ?
Pd2 Ti6 3.0541(16) . ?
Pd2 Ti5 3.0886(14) . ?
Ti4 Ti6 2.883(2) . ?
Ti4 Ti5 2.8913(19) . ?
Ti5 Ti6 2.7789(19) . ?
I10 I11 2.7959(12) . ?
I12 I13 2.7615(11) . ?

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
C15 C11 C12 108.0(7) . . ?
C15 C11 C16 126.0(10) . . ?
C12 C11 C16 126.0(10) . . ?
C15 C11 Ti1 75.3(5) . . ?
C12 C11 Ti1 72.5(5) . . ?
C16 C11 Ti1 119.5(6) . . ?
C11 C12 C13 107.5(7) . . ?
C11 C12 C17 126.1(10) . . ?
C13 C12 C17 126.4(10) . . ?
C11 C12 Ti1 72.1(5) . . ?
C13 C12 Ti1 74.1(4) . . ?
C17 C12 Ti1 120.5(6) . . ?
C14 C13 C12 107.9(7) . . ?
C14 C13 C18 125.0(10) . . ?
C12 C13 C18 126.8(10) . . ?
C14 C13 Ti1 74.2(5) . . ?
C12 C13 Ti1 70.6(5) . . ?
C18 C13 Ti1 125.2(6) . . ?
C13 C14 C15 108.1(7) . . ?
C13 C14 C19 127.4(9) . . ?
C15 C14 C19 124.5(9) . . ?
C13 C14 Ti1 71.7(5) . . ?
C15 C14 Ti1 72.3(5) . . ?
C19 C14 Ti1 122.7(6) . . ?
C11 C15 C14 108.5(7) . . ?
C11 C15 C20 126.6(10) . . ?
C14 C15 C20 124.9(10) . . ?
C11 C15 Ti1 70.2(5) . . ?
C14 C15 Ti1 73.5(5) . . ?
C20 C15 Ti1 124.7(7) . . ?
C25 C21 C22 107.7(7) . . ?
C25 C21 C26 126.3(8) . . ?
C22 C21 C26 125.9(8) . . ?
C25 C21 Ti2 72.2(4) . . ?
C22 C21 Ti2 74.2(4) . . ?
C26 C21 Ti2 121.0(5) . . ?
C21 C22 C23 108.4(7) . . ?
C21 C22 C27 125.3(8) . . ?
C23 C22 C27 126.1(8) . . ?
C21 C22 Ti2 71.3(4) . . ?
C23 C22 Ti2 73.2(5) . . ?
C27 C22 Ti2 124.5(5) . . ?
C24 C23 C22 107.4(7) . . ?
C24 C23 C28 126.0(9) . . ?
C22 C23 C28 126.6(9) . . ?
C24 C23 Ti2 71.8(4) . . ?
C22 C23 Ti2 72.4(4) . . ?
C28 C23 Ti2 122.3(6) . . ?
C23 C24 C25 107.7(7) . . ?
C23 C24 C29 125.5(8) . . ?
C25 C24 C29 126.6(8) . . ?
C23 C24 Ti2 73.9(4) . . ?
C25 C24 Ti2 71.2(4) . . ?
C29 C24 Ti2 124.1(6) . . ?
C21 C25 C24 108.8(7) . . ?
C21 C25 C30 124.6(7) . . ?
C24 C25 C30 126.6(8) . . ?
C21 C25 Ti2 73.2(4) . . ?
C24 C25 Ti2 73.9(4) . . ?
C30 C25 Ti2 121.9(5) . . ?
C35 C31 C32 106.4(9) . . ?
C35 C31 C36 128.9(11) . . ?
C32 C31 C36 124.7(10) . . ?
C35 C31 Ti3 72.0(5) . . ?
C32 C31 Ti3 70.9(4) . . ?
C36 C31 Ti3 124.5(6) . . ?
C33 C32 C31 107.3(8) . . ?
C33 C32 C37 125.8(10) . . ?
C31 C32 C37 126.8(10) . . ?
C33 C32 Ti3 72.6(4) . . ?
C31 C32 Ti3 74.0(4) . . ?
C37 C32 Ti3 120.6(6) . . ?
C34 C33 C32 108.5(9) . . ?
C34 C33 C38 127.6(13) . . ?
C32 C33 C38 123.8(13) . . ?
C34 C33 Ti3 72.6(6) . . ?
C32 C33 Ti3 72.2(4) . . ?
C38 C33 Ti3 122.2(6) . . ?
C33 C34 C35 107.7(9) . . ?
C33 C34 C39 124.3(17) . . ?
C35 C34 C39 127.7(16) . . ?
C33 C34 Ti3 73.3(6) . . ?
C35 C34 Ti3 73.5(6) . . ?
C39 C34 Ti3 124.3(7) . . ?
C31 C35 C34 110.1(9) . . ?
C31 C35 C40 122.5(15) . . ?
C34 C35 C40 127.3(15) . . ?
C31 C35 Ti3 73.9(5) . . ?
C34 C35 Ti3 72.0(6) . . ?
C40 C35 Ti3 123.7(7) . . ?
Ti2 N1 Ti3 97.4(3) . . ?
Ti2 N1 Ti1 97.7(3) . . ?
Ti3 N1 Ti1 92.1(2) . . ?
Ti2 N12 Ti1 92.8(2) . . ?
Ti2 N12 Pd1 86.6(2) . . ?
Ti1 N12 Pd1 96.8(2) . . ?
Ti1 N13 Ti3 93.0(3) . . ?
Ti2 N23 Ti3 92.9(2) . . ?
Ti2 N23 Pd1 86.0(2) . . ?
Ti3 N23 Pd1 97.9(2) . . ?
N12 Pd1 N23 88.0(2) . . ?
N12 Pd1 I2 176.35(17) . . ?
N23 Pd1 I2 90.99(15) . . ?
N12 Pd1 I1 87.98(16) . . ?
N23 Pd1 I1 171.14(15) . . ?
I2 Pd1 I1 92.54(3) . . ?
N12 Pd1 Ti2 44.81(17) . . ?
N23 Pd1 Ti2 44.55(15) . . ?
I2 Pd1 Ti2 133.35(4) . . ?
I1 Pd1 Ti2 129.45(4) . . ?
N12 Pd1 Ti1 40.93(17) . . ?
N23 Pd1 Ti1 81.90(16) . . ?
I2 Pd1 Ti1 142.32(4) . . ?
I1 Pd1 Ti1 100.10(4) . . ?
Ti2 Pd1 Ti1 58.89(4) . . ?
N12 Pd1 Ti3 81.94(16) . . ?
N23 Pd1 Ti3 39.90(16) . . ?
I2 Pd1 Ti3 99.51(3) . . ?
I1 Pd1 Ti3 146.80(4) . . ?
Ti2 Pd1 Ti3 58.10(4) . . ?
Ti1 Pd1 Ti3 53.09(4) . . ?
N13 Ti1 N1 86.3(3) . . ?
N13 Ti1 N12 110.1(3) . . ?
N1 Ti1 N12 83.5(2) . . ?
N13 Ti1 C11 115.7(3) . . ?
N1 Ti1 C11 102.5(3) . . ?
N12 Ti1 C11 134.0(3) . . ?
N13 Ti1 C12 146.6(3) . . ?
N1 Ti1 C12 112.0(3) . . ?
N12 Ti1 C12 99.8(3) . . ?
C11 Ti1 C12 35.4(3) . . ?
N13 Ti1 C13 127.2(3) . . ?
N1 Ti1 C13 145.4(3) . . ?
N12 Ti1 C13 91.1(3) . . ?
C11 Ti1 C13 58.3(3) . . ?
C12 Ti1 C13 35.3(3) . . ?
N13 Ti1 C15 89.0(3) . . ?
N1 Ti1 C15 124.6(3) . . ?
N12 Ti1 C15 147.8(3) . . ?
C11 Ti1 C15 34.6(3) . . ?
C12 Ti1 C15 57.7(3) . . ?
C13 Ti1 C15 57.0(3) . . ?
N13 Ti1 C14 95.0(3) . . ?
N1 Ti1 C14 158.5(3) . . ?
N12 Ti1 C14 115.8(3) . . ?
C11 Ti1 C14 57.7(3) . . ?
C12 Ti1 C14 57.7(3) . . ?
C13 Ti1 C14 34.0(3) . . ?
C15 Ti1 C14 34.2(3) . . ?
N13 Ti1 Ti3 43.50(19) . . ?
N1 Ti1 Ti3 43.80(17) . . ?
N12 Ti1 Ti3 92.24(18) . . ?
C11 Ti1 Ti3 123.7(2) . . ?
C12 Ti1 Ti3 151.7(2) . . ?
C13 Ti1 Ti3 170.7(3) . . ?
C15 Ti1 Ti3 118.5(2) . . ?
C14 Ti1 Ti3 137.5(2) . . ?
N13 Ti1 Ti2 99.1(2) . . ?
N1 Ti1 Ti2 40.92(18) . . ?
N12 Ti1 Ti2 42.63(17) . . ?
C11 Ti1 Ti2 128.6(2) . . ?
C12 Ti1 Ti2 113.1(2) . . ?
C13 Ti1 Ti2 126.0(2) . . ?
C15 Ti1 Ti2 162.0(2) . . ?
C14 Ti1 Ti2 157.6(2) . . ?
Ti3 Ti1 Ti2 61.06(5) . . ?
N13 Ti1 Pd1 68.06(19) . . ?
N1 Ti1 Pd1 84.64(18) . . ?
N12 Ti1 Pd1 42.23(16) . . ?
C11 Ti1 Pd1 171.9(2) . . ?
C12 Ti1 Pd1 138.3(2) . . ?
C13 Ti1 Pd1 113.6(2) . . ?
C15 Ti1 Pd1 142.4(2) . . ?
C14 Ti1 Pd1 115.8(2) . . ?
Ti3 Ti1 Pd1 64.15(4) . . ?
Ti2 Ti1 Pd1 55.31(4) . . ?
N1 Ti2 N23 85.8(2) . . ?
N1 Ti2 N12 85.9(3) . . ?
N23 Ti2 N12 96.4(2) . . ?
N1 Ti2 C25 111.2(3) . . ?
N23 Ti2 C25 146.8(3) . . ?
N12 Ti2 C25 112.5(3) . . ?
N1 Ti2 C21 110.5(3) . . ?
N23 Ti2 C21 113.6(3) . . ?
N12 Ti2 C21 146.2(3) . . ?
C25 Ti2 C21 34.5(3) . . ?
N1 Ti2 C24 138.7(3) . . ?
N23 Ti2 C24 135.4(3) . . ?
N12 Ti2 C24 90.1(3) . . ?
C25 Ti2 C24 35.0(3) . . ?
C21 Ti2 C24 57.8(3) . . ?
N1 Ti2 C22 137.3(3) . . ?
N23 Ti2 C22 90.8(3) . . ?
N12 Ti2 C22 136.7(3) . . ?
C25 Ti2 C22 57.2(3) . . ?
C21 Ti2 C22 34.6(3) . . ?
C24 Ti2 C22 57.1(3) . . ?
N1 Ti2 C23 167.7(3) . . ?
N23 Ti2 C23 101.8(3) . . ?
N12 Ti2 C23 102.6(3) . . ?
C25 Ti2 C23 57.5(3) . . ?
C21 Ti2 C23 57.7(3) . . ?
C24 Ti2 C23 34.3(3) . . ?
C22 Ti2 C23 34.4(3) . . ?
N1 Ti2 Pd1 93.97(18) . . ?
N23 Ti2 Pd1 49.47(17) . . ?
N12 Ti2 Pd1 48.56(17) . . ?
C25 Ti2 Pd1 148.4(2) . . ?
C21 Ti2 Pd1 150.1(2) . . ?
C24 Ti2 Pd1 113.60(19) . . ?
C22 Ti2 Pd1 115.6(2) . . ?
C23 Ti2 Pd1 98.3(2) . . ?
N1 Ti2 Ti3 41.38(18) . . ?
N23 Ti2 Ti3 44.47(17) . . ?
N12 Ti2 Ti3 90.60(18) . . ?
C25 Ti2 Ti3 144.6(2) . . ?
C21 Ti2 Ti3 121.5(2) . . ?
C24 Ti2 Ti3 179.3(2) . . ?
C22 Ti2 Ti3 122.3(2) . . ?
C23 Ti2 Ti3 145.5(2) . . ?
Pd1 Ti2 Ti3 66.89(4) . . ?
N1 Ti2 Ti1 41.37(18) . . ?
N23 Ti2 Ti1 89.76(18) . . ?
N12 Ti2 Ti1 44.59(18) . . ?
C25 Ti2 Ti1 122.1(2) . . ?
C21 Ti2 Ti1 144.0(2) . . ?
C24 Ti2 Ti1 123.2(2) . . ?
C22 Ti2 Ti1 178.5(2) . . ?
C23 Ti2 Ti1 146.7(2) . . ?
Pd1 Ti2 Ti1 65.80(4) . . ?
Ti3 Ti2 Ti1 57.39(5) . . ?
N13 Ti3 N1 86.6(3) . . ?
N13 Ti3 N23 109.3(3) . . ?
N1 Ti3 N23 83.8(2) . . ?
N13 Ti3 C34 140.8(4) . . ?
N1 Ti3 C34 130.2(5) . . ?
N23 Ti3 C34 90.1(3) . . ?
N13 Ti3 C32 105.1(3) . . ?
N1 Ti3 C32 105.0(3) . . ?
N23 Ti3 C32 145.0(3) . . ?
C34 Ti3 C32 58.0(3) . . ?
N13 Ti3 C33 140.2(3) . . ?
N1 Ti3 C33 103.5(3) . . ?
N23 Ti3 C33 110.0(3) . . ?
C34 Ti3 C33 34.2(4) . . ?
C32 Ti3 C33 35.2(3) . . ?
N13 Ti3 C35 106.3(4) . . ?
N1 Ti3 C35 159.9(3) . . ?
N23 Ti3 C35 105.5(3) . . ?
C34 Ti3 C35 34.6(4) . . ?
C32 Ti3 C35 57.3(3) . . ?
C33 Ti3 C35 56.8(4) . . ?
N13 Ti3 C31 87.7(3) . . ?
N1 Ti3 C31 135.2(3) . . ?
N23 Ti3 C31 139.4(3) . . ?
C34 Ti3 C31 57.7(4) . . ?
C32 Ti3 C31 35.1(3) . . ?
C33 Ti3 C31 57.9(3) . . ?
C35 Ti3 C31 34.0(4) . . ?
N13 Ti3 Ti1 43.49(17) . . ?
N1 Ti3 Ti1 44.09(18) . . ?
N23 Ti3 Ti1 91.94(17) . . ?
C34 Ti3 Ti1 173.6(4) . . ?
C32 Ti3 Ti1 118.3(2) . . ?
C33 Ti3 Ti1 139.7(3) . . ?
C35 Ti3 Ti1 149.5(4) . . ?
C31 Ti3 Ti1 122.9(2) . . ?
N13 Ti3 Ti2 99.53(18) . . ?
N1 Ti3 Ti2 41.19(18) . . ?
N23 Ti3 Ti2 42.67(16) . . ?
C34 Ti3 Ti2 116.9(3) . . ?
C32 Ti3 Ti2 136.6(2) . . ?
C33 Ti3 Ti2 113.4(2) . . ?
C35 Ti3 Ti2 145.2(3) . . ?
C31 Ti3 Ti2 171.1(2) . . ?
Ti1 Ti3 Ti2 61.55(5) . . ?
N13 Ti3 Pd1 67.13(19) . . ?
N1 Ti3 Pd1 83.74(17) . . ?
N23 Ti3 Pd1 42.24(16) . . ?
C34 Ti3 Pd1 122.1(3) . . ?
C32 Ti3 Pd1 168.2(2) . . ?
C33 Ti3 Pd1 151.2(3) . . ?
C35 Ti3 Pd1 115.2(2) . . ?
C31 Ti3 Pd1 133.5(2) . . ?
Ti1 Ti3 Pd1 62.76(4) . . ?
Ti2 Ti3 Pd1 55.00(3) . . ?
C42 C41 C45 108.9(7) . . ?
C42 C41 C46 126.6(7) . . ?
C45 C41 C46 124.3(7) . . ?
C42 C41 Ti4 75.0(4) . . ?
C45 C41 Ti4 73.0(4) . . ?
C46 C41 Ti4 122.3(5) . . ?
C43 C42 C41 107.4(7) . . ?
C43 C42 C47 126.3(8) . . ?
C41 C42 C47 126.2(8) . . ?
C43 C42 Ti4 73.9(4) . . ?
C41 C42 Ti4 70.2(4) . . ?
C47 C42 Ti4 124.5(5) . . ?
C42 C43 C44 109.0(7) . . ?
C42 C43 C48 125.0(8) . . ?
C44 C43 C48 126.0(8) . . ?
C42 C43 Ti4 72.2(4) . . ?
C44 C43 Ti4 71.9(4) . . ?
C48 C43 Ti4 123.4(5) . . ?
C43 C44 C45 107.7(7) . . ?
C43 C44 C49 125.7(7) . . ?
C45 C44 C49 126.6(7) . . ?
C43 C44 Ti4 73.9(4) . . ?
C45 C44 Ti4 70.9(4) . . ?
C49 C44 Ti4 123.5(5) . . ?
C41 C45 C44 107.0(6) . . ?
C41 C45 C50 125.5(7) . . ?
C44 C45 C50 127.3(7) . . ?
C41 C45 Ti4 71.7(4) . . ?
C44 C45 Ti4 74.1(4) . . ?
C50 C45 Ti4 122.3(5) . . ?
C52 C51 C55 108.9(7) . . ?
C52 C51 C56 126.4(10) . . ?
C55 C51 C56 124.6(10) . . ?
C52 C51 Ti5 72.8(5) . . ?
C55 C51 Ti5 73.7(5) . . ?
C56 C51 Ti5 123.3(6) . . ?
C51 C52 C53 108.1(7) . . ?
C51 C52 C57 127.7(9) . . ?
C53 C52 C57 124.0(10) . . ?
C51 C52 Ti5 72.4(5) . . ?
C53 C52 Ti5 73.8(4) . . ?
C57 C52 Ti5 123.6(6) . . ?
C54 C53 C52 108.0(7) . . ?
C54 C53 C58 125.7(8) . . ?
C52 C53 C58 126.3(9) . . ?
C54 C53 Ti5 73.0(4) . . ?
C52 C53 Ti5 71.3(4) . . ?
C58 C53 Ti5 123.0(5) . . ?
C53 C54 C55 108.5(7) . . ?
C53 C54 C59 125.1(8) . . ?
C55 C54 C59 126.2(8) . . ?
C53 C54 Ti5 72.8(4) . . ?
C55 C54 Ti5 72.1(4) . . ?
C59 C54 Ti5 125.4(5) . . ?
C51 C55 C54 106.6(8) . . ?
C51 C55 C60 125.8(9) . . ?
C54 C55 C60 127.5(9) . . ?
C51 C55 Ti5 71.3(5) . . ?
C54 C55 Ti5 72.8(4) . . ?
C60 C55 Ti5 124.1(6) . . ?
C65 C61 C62 108.0(7) . . ?
C65 C61 C66 125.7(9) . . ?
C62 C61 C66 126.3(9) . . ?
C65 C61 Ti6 72.7(4) . . ?
C62 C61 Ti6 74.2(5) . . ?
C66 C61 Ti6 120.0(6) . . ?
C63 C62 C61 107.7(7) . . ?
C63 C62 C67 124.4(9) . . ?
C61 C62 C67 127.9(9) . . ?
C63 C62 Ti6 73.9(4) . . ?
C61 C62 Ti6 70.5(4) . . ?
C67 C62 Ti6 124.1(6) . . ?
C62 C63 C64 108.0(7) . . ?
C62 C63 C68 127.3(8) . . ?
C64 C63 C68 124.5(8) . . ?
C62 C63 Ti6 71.6(4) . . ?
C64 C63 Ti6 71.5(4) . . ?
C68 C63 Ti6 126.5(6) . . ?
C65 C64 C63 107.7(7) . . ?
C65 C64 C69 126.1(8) . . ?
C63 C64 C69 126.1(8) . . ?
C65 C64 Ti6 71.1(4) . . ?
C63 C64 Ti6 73.5(4) . . ?
C69 C64 Ti6 123.8(6) . . ?
C64 C65 C61 108.6(7) . . ?
C64 C65 C70 126.9(8) . . ?
C61 C65 C70 124.3(8) . . ?
C64 C65 Ti6 74.2(4) . . ?
C61 C65 Ti6 71.9(4) . . ?
C70 C65 Ti6 122.3(6) . . ?
Ti4 N2 Ti5 97.7(3) . . ?
Ti4 N2 Ti6 97.0(3) . . ?
Ti5 N2 Ti6 92.1(2) . . ?
Ti4 N45 Ti5 93.0(2) . . ?
Ti4 N45 Pd2 86.7(2) . . ?
Ti5 N45 Pd2 96.7(3) . . ?
Ti4 N46 Ti6 92.5(2) . . ?
Ti4 N46 Pd2 86.7(2) . . ?
Ti6 N46 Pd2 95.6(2) . . ?
Ti5 N56 Ti6 93.0(2) . . ?
N46 Pd2 N45 88.1(2) . . ?
N46 Pd2 I4 90.38(16) . . ?
N45 Pd2 I4 173.24(17) . . ?
N46 Pd2 I3 176.19(16) . . ?
N45 Pd2 I3 91.17(15) . . ?
I4 Pd2 I3 89.94(3) . . ?
N46 Pd2 Ti4 44.70(17) . . ?
N45 Pd2 Ti4 44.44(14) . . ?
I4 Pd2 Ti4 132.48(4) . . ?
I3 Pd2 Ti4 133.75(4) . . ?
N46 Pd2 Ti6 41.52(16) . . ?
N45 Pd2 Ti6 82.75(16) . . ?
I4 Pd2 Ti6 100.40(4) . . ?
I3 Pd2 Ti6 142.04(4) . . ?
Ti4 Pd2 Ti6 59.03(4) . . ?
N46 Pd2 Ti5 83.08(16) . . ?
N45 Pd2 Ti5 40.90(17) . . ?
I4 Pd2 Ti5 145.31(4) . . ?
I3 Pd2 Ti5 98.78(3) . . ?
Ti4 Pd2 Ti5 58.76(4) . . ?
Ti6 Pd2 Ti5 53.79(4) . . ?
N2 Ti4 N45 86.0(2) . . ?
N2 Ti4 N46 86.6(2) . . ?
N45 Ti4 N46 96.3(2) . . ?
N2 Ti4 C41 109.3(2) . . ?
N45 Ti4 C41 149.5(3) . . ?
N46 Ti4 C41 110.4(3) . . ?
N2 Ti4 C45 106.4(2) . . ?
N45 Ti4 C45 116.0(3) . . ?
N46 Ti4 C45 145.5(2) . . ?
C41 Ti4 C45 35.3(3) . . ?
N2 Ti4 C44 133.0(3) . . ?
N45 Ti4 C44 92.2(3) . . ?
N46 Ti4 C44 140.1(3) . . ?
C41 Ti4 C44 58.0(3) . . ?
C45 Ti4 C44 35.0(3) . . ?
N2 Ti4 C42 138.7(3) . . ?
N45 Ti4 C42 135.2(3) . . ?
N46 Ti4 C42 90.9(2) . . ?
C41 Ti4 C42 34.8(3) . . ?
C45 Ti4 C42 58.1(3) . . ?
C44 Ti4 C42 57.3(3) . . ?
N2 Ti4 C43 163.8(2) . . ?
N45 Ti4 C43 102.3(3) . . ?
N46 Ti4 C43 106.1(3) . . ?
C41 Ti4 C43 57.1(2) . . ?
C45 Ti4 C43 57.5(3) . . ?
C44 Ti4 C43 34.2(3) . . ?
C42 Ti4 C43 34.0(3) . . ?
N2 Ti4 Pd2 93.28(16) . . ?
N45 Ti4 Pd2 48.90(17) . . ?
N46 Ti4 Pd2 48.58(16) . . ?
C41 Ti4 Pd2 149.16(19) . . ?
C45 Ti4 Pd2 155.02(19) . . ?
C44 Ti4 Pd2 120.04(18) . . ?
C42 Ti4 Pd2 115.32(18) . . ?
C43 Ti4 Pd2 102.71(17) . . ?
N2 Ti4 Ti6 41.78(17) . . ?
N45 Ti4 Ti6 89.99(19) . . ?
N46 Ti4 Ti6 44.82(17) . . ?
C41 Ti4 Ti6 119.2(2) . . ?
C45 Ti4 Ti6 139.55(19) . . ?
C44 Ti4 Ti6 174.15(19) . . ?
C42 Ti4 Ti6 123.8(2) . . ?
C43 Ti4 Ti6 150.0(2) . . ?
Pd2 Ti4 Ti6 65.25(4) . . ?
N2 Ti4 Ti5 41.31(16) . . ?
N45 Ti4 Ti5 44.69(18) . . ?
N46 Ti4 Ti5 90.77(17) . . ?
C41 Ti4 Ti5 144.12(19) . . ?
C45 Ti4 Ti5 120.22(18) . . ?
C44 Ti4 Ti5 121.19(19) . . ?
C42 Ti4 Ti5 178.3(2) . . ?
C43 Ti4 Ti5 145.3(2) . . ?
Pd2 Ti4 Ti5 65.98(4) . . ?
Ti6 Ti4 Ti5 57.53(5) . . ?
N56 Ti5 N2 86.7(2) . . ?
N56 Ti5 N45 108.4(2) . . ?
N2 Ti5 N45 83.3(2) . . ?
N56 Ti5 C51 143.9(3) . . ?
N2 Ti5 C51 108.1(3) . . ?
N45 Ti5 C51 105.9(3) . . ?
N56 Ti5 C52 110.5(3) . . ?
N2 Ti5 C52 104.4(3) . . ?
N45 Ti5 C52 140.6(3) . . ?
C51 Ti5 C52 34.8(3) . . ?
N56 Ti5 C55 133.9(3) . . ?
N2 Ti5 C55 138.2(3) . . ?
N45 Ti5 C55 90.2(3) . . ?
C51 Ti5 C55 35.0(3) . . ?
C52 Ti5 C55 58.1(3) . . ?
N56 Ti5 C53 87.3(3) . . ?
N2 Ti5 C53 130.4(3) . . ?
N45 Ti5 C53 144.4(3) . . ?
C51 Ti5 C53 57.8(3) . . ?
C52 Ti5 C53 34.9(3) . . ?
C55 Ti5 C53 57.9(3) . . ?
N56 Ti5 C54 99.3(3) . . ?
N2 Ti5 C54 162.0(3) . . ?
N45 Ti5 C54 110.4(3) . . ?
C51 Ti5 C54 57.9(3) . . ?
C52 Ti5 C54 57.6(3) . . ?
C55 Ti5 C54 35.1(3) . . ?
C53 Ti5 C54 34.3(3) . . ?
N56 Ti5 Ti6 43.54(16) . . ?
N2 Ti5 Ti6 44.11(17) . . ?
N45 Ti5 Ti6 91.22(17) . . ?
C51 Ti5 Ti6 146.2(2) . . ?
C52 Ti5 Ti6 121.5(2) . . ?
C55 Ti5 Ti6 177.5(2) . . ?
C53 Ti5 Ti6 120.1(2) . . ?
C54 Ti5 Ti6 142.4(2) . . ?
N56 Ti5 Ti4 98.91(17) . . ?
N2 Ti5 Ti4 41.01(18) . . ?
N45 Ti5 Ti4 42.30(15) . . ?
C51 Ti5 Ti4 114.0(2) . . ?
C52 Ti5 Ti4 133.5(2) . . ?
C55 Ti5 Ti4 121.2(2) . . ?
C53 Ti5 Ti4 168.3(2) . . ?
C54 Ti5 Ti4 151.3(2) . . ?
Ti6 Ti5 Ti4 61.09(5) . . ?
N56 Ti5 Pd2 66.11(17) . . ?
N2 Ti5 Pd2 83.95(17) . . ?
N45 Ti5 Pd2 42.42(17) . . ?
C51 Ti5 Pd2 145.9(3) . . ?
C52 Ti5 Pd2 171.0(2) . . ?
C55 Ti5 Pd2 117.5(2) . . ?
C53 Ti5 Pd2 136.4(2) . . ?
C54 Ti5 Pd2 113.97(19) . . ?
Ti6 Ti5 Pd2 62.47(4) . . ?
Ti4 Ti5 Pd2 55.26(3) . . ?
N56 Ti6 N2 86.3(2) . . ?
N56 Ti6 N46 109.6(2) . . ?
N2 Ti6 N46 83.9(2) . . ?
N56 Ti6 C61 99.2(3) . . ?
N2 Ti6 C61 108.2(3) . . ?
N46 Ti6 C61 149.5(3) . . ?
N56 Ti6 C65 134.4(3) . . ?
N2 Ti6 C65 101.7(3) . . ?
N46 Ti6 C65 115.8(3) . . ?
C61 Ti6 C65 35.4(3) . . ?
N56 Ti6 C62 86.9(3) . . ?
N2 Ti6 C62 140.5(3) . . ?
N46 Ti6 C62 134.7(3) . . ?
C61 Ti6 C62 35.3(3) . . ?
C65 Ti6 C62 58.5(3) . . ?
N56 Ti6 C64 143.9(3) . . ?
N2 Ti6 C64 125.9(2) . . ?
N46 Ti6 C64 91.6(3) . . ?
C61 Ti6 C64 58.4(3) . . ?
C65 Ti6 C64 34.7(3) . . ?
C62 Ti6 C64 58.2(3) . . ?
N56 Ti6 C63 110.1(3) . . ?
N2 Ti6 C63 159.3(2) . . ?
N46 Ti6 C63 101.4(3) . . ?
C61 Ti6 C63 58.1(3) . . ?
C65 Ti6 C63 57.9(3) . . ?
C62 Ti6 C63 34.5(3) . . ?
C64 Ti6 C63 35.0(3) . . ?
N56 Ti6 Ti5 43.42(18) . . ?
N2 Ti6 Ti5 43.84(16) . . ?
N46 Ti6 Ti5 92.45(17) . . ?
C61 Ti6 Ti5 115.9(2) . . ?
C65 Ti6 Ti5 134.5(2) . . ?
C62 Ti6 Ti5 124.3(2) . . ?
C64 Ti6 Ti5 168.2(2) . . ?
C63 Ti6 Ti5 153.4(2) . . ?
N56 Ti6 Ti4 99.07(19) . . ?
N2 Ti6 Ti4 41.23(18) . . ?
N46 Ti6 Ti4 42.71(17) . . ?
C61 Ti6 Ti4 142.6(2) . . ?
C65 Ti6 Ti4 116.6(2) . . ?
C62 Ti6 Ti4 174.02(19) . . ?
C64 Ti6 Ti4 115.9(2) . . ?
C63 Ti6 Ti4 140.9(2) . . ?
Ti5 Ti6 Ti4 61.38(5) . . ?
N56 Ti6 Pd2 66.93(18) . . ?
N2 Ti6 Pd2 84.76(18) . . ?
N46 Ti6 Pd2 42.85(15) . . ?
C61 Ti6 Pd2 160.9(2) . . ?
C65 Ti6 Pd2 157.5(2) . . ?
C62 Ti6 Pd2 127.3(2) . . ?
C64 Ti6 Pd2 125.4(2) . . ?
C63 Ti6 Pd2 112.82(19) . . ?
Ti5 Ti6 Pd2 63.74(4) . . ?
Ti4 Ti6 Pd2 55.72(4) . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 649 250 ' '
2 0.500 1.000 0.500 649 250 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The asymmetric unit contains one and a half molecules of disordered toluene. 
These disordered molecules of solvent were found in the difference fourier map, 
but it was not possible to get a chemical sensible model for them, so Squeeze 
procedure was used to remove their contribution to the structure factors.
;
_exptl_crystal_recrystallization_method 
'Slow diffusion of toluene solutions of the starting materials'
_chemical_compound_source        'synthesis as described'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1054850'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;

_audit_creation_date             2014-04-22T17:03:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H60 N4 O8 Pd Ti3, 2(C7 H8)'
_chemical_formula_sum            'C56 H76 N4 O8 Pd Ti3'
_chemical_formula_weight         1183.31
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14



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

_cell_length_a                   18.795(6)
_cell_length_b                   11.323(3)
_cell_length_c                   27.184(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.25(2)
_cell_angle_gamma                90
_cell_volume                     5581(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    42
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.069
1 0 0 0.006
1 15 0 0.215
0 -1 0 0.214
-1 0 5 0.023
1 0 -6 0.061

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  1.089

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_number            98028
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             10099
_reflns_number_gt                5109
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          SQUEEZE
_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)+(0.1278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10099
_refine_ls_number_parameters     527
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.128

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.6297(5) 0.4531(6) 0.4180(4) 0.0563(19) Uani 1 1 d U . .
C12 C 0.6858(4) 0.4302(6) 0.3946(3) 0.0490(18) Uani 1 1 d U . .
C13 C 0.7522(4) 0.4204(6) 0.4329(3) 0.0532(19) Uani 1 1 d U . .
C14 C 0.7364(5) 0.4400(6) 0.4798(3) 0.0563(19) Uani 1 1 d U . .
C15 C 0.6591(5) 0.4592(6) 0.4703(3) 0.0549(19) Uani 1 1 d U . .
C16 C 0.5477(5) 0.4609(7) 0.3901(4) 0.075(3) Uani 1 1 d U . .
H16A H 0.5422 0.4921 0.3557 0.113 Uiso 1 1 calc R . .
H16B H 0.5228 0.5135 0.4089 0.113 Uiso 1 1 calc R . .
H16C H 0.5256 0.3821 0.3878 0.113 Uiso 1 1 calc R . .
C17 C 0.6795(5) 0.4169(7) 0.3395(3) 0.070(2) Uani 1 1 d U . .
H17A H 0.6759 0.3329 0.3305 0.104 Uiso 1 1 calc R . .
H17B H 0.7232 0.4508 0.3316 0.104 Uiso 1 1 calc R . .
H17C H 0.6353 0.4581 0.3199 0.104 Uiso 1 1 calc R . .
C18 C 0.8276(4) 0.3913(7) 0.4270(3) 0.054(2) Uani 1 1 d U . .
H18A H 0.8653 0.4246 0.4556 0.08 Uiso 1 1 calc R . .
H18B H 0.8331 0.4249 0.3949 0.08 Uiso 1 1 calc R . .
H18C H 0.8335 0.3054 0.4264 0.08 Uiso 1 1 calc R . .
C19 C 0.7888(6) 0.4315(8) 0.5333(4) 0.081(3) Uani 1 1 d U . .
H19A H 0.7923 0.5087 0.55 0.121 Uiso 1 1 calc R . .
H19B H 0.8378 0.4074 0.5307 0.121 Uiso 1 1 calc R . .
H19C H 0.77 0.373 0.5533 0.121 Uiso 1 1 calc R . .
C20 C 0.6185(5) 0.4787(8) 0.5106(4) 0.083(3) Uani 1 1 d U . .
H20A H 0.5654 0.4831 0.4945 0.124 Uiso 1 1 calc R . .
H20B H 0.6351 0.5529 0.5286 0.124 Uiso 1 1 calc R . .
H20C H 0.6286 0.4131 0.5349 0.124 Uiso 1 1 calc R . .
C21 C 0.5424(3) 0.8848(5) 0.4626(3) 0.116(3) Uani 1 1 d GU . .
C22 C 0.5878(4) 0.8739(4) 0.5132(2) 0.104(3) Uani 1 1 d GU . .
C23 C 0.6388(3) 0.9691(5) 0.5223(2) 0.097(3) Uani 1 1 d GU . .
C24 C 0.6249(3) 1.0388(4) 0.4773(3) 0.097(3) Uani 1 1 d GU . .
C25 C 0.5654(3) 0.9866(5) 0.4404(2) 0.112(3) Uani 1 1 d GU . .
C26 C 0.4807(3) 0.8024(8) 0.4369(4) 0.297(11) Uani 1 1 d GU . .
H26A H 0.4583 0.8299 0.4021 0.446 Uiso 1 1 calc R . .
H26B H 0.4433 0.8013 0.4561 0.446 Uiso 1 1 calc R . .
H26C H 0.5003 0.7226 0.4358 0.446 Uiso 1 1 calc R . .
C27 C 0.5828(6) 0.7781(6) 0.5507(4) 0.272(11) Uani 1 1 d GU . .
H27A H 0.6204 0.7913 0.5828 0.408 Uiso 1 1 calc R . .
H27B H 0.5908 0.701 0.5366 0.408 Uiso 1 1 calc R . .
H27C H 0.5338 0.7797 0.557 0.408 Uiso 1 1 calc R . .
C28 C 0.6975(4) 0.9922(9) 0.5711(3) 0.296(12) Uani 1 1 d GU . .
H28A H 0.6952 0.9309 0.5961 0.444 Uiso 1 1 calc R . .
H28B H 0.6891 1.0697 0.5847 0.444 Uiso 1 1 calc R . .
H28C H 0.7461 0.991 0.5643 0.444 Uiso 1 1 calc R . .
C29 C 0.6663(5) 1.1489(5) 0.4700(5) 0.276(10) Uani 1 1 d GU . .
H29A H 0.7047 1.1657 0.5013 0.414 Uiso 1 1 calc R . .
H29B H 0.6319 1.2156 0.4621 0.414 Uiso 1 1 calc R . .
H29C H 0.689 1.1369 0.4418 0.414 Uiso 1 1 calc R . .
C30 C 0.5323(5) 1.0316(9) 0.3870(2) 0.265(10) Uani 1 1 d GU . .
H30A H 0.4919 0.9794 0.3695 0.398 Uiso 1 1 calc R . .
H30B H 0.5702 1.033 0.3683 0.398 Uiso 1 1 calc R . .
H30C H 0.5132 1.1117 0.3886 0.398 Uiso 1 1 calc R . .
C31 C 0.9241(4) 0.8932(7) 0.4499(3) 0.047(2) Uani 1 1 d . . .
C32 C 0.9409(4) 0.7769(7) 0.4622(3) 0.048(2) Uani 1 1 d . . .
C33 C 0.9307(4) 0.7550(7) 0.5111(3) 0.057(2) Uani 1 1 d . . .
C34 C 0.9069(4) 0.8591(7) 0.5303(3) 0.050(2) Uani 1 1 d . . .
C35 C 0.9023(4) 0.9472(6) 0.4921(3) 0.049(2) Uani 1 1 d . . .
C36 C 0.9294(5) 0.9588(9) 0.4037(3) 0.073(3) Uani 1 1 d . . .
H36A H 0.9722 0.9305 0.3929 0.11 Uiso 1 1 calc R . .
H36B H 0.9351 1.0433 0.4116 0.11 Uiso 1 1 calc R . .
H36C H 0.8845 0.9459 0.3763 0.11 Uiso 1 1 calc R . .
C37 C 0.9710(5) 0.6931(8) 0.4304(4) 0.081(3) Uani 1 1 d . . .
H37A H 0.9621 0.7244 0.3957 0.122 Uiso 1 1 calc R . .
H37B H 0.9465 0.6164 0.4294 0.122 Uiso 1 1 calc R . .
H37C H 1.0241 0.6835 0.4452 0.122 Uiso 1 1 calc R . .
C38 C 0.9487(6) 0.6401(8) 0.5406(4) 0.100(4) Uani 1 1 d . . .
H38A H 0.9489 0.5751 0.5168 0.149 Uiso 1 1 calc R . .
H38B H 0.9114 0.6247 0.5591 0.149 Uiso 1 1 calc R . .
H38C H 0.9973 0.6463 0.5649 0.149 Uiso 1 1 calc R . .
C39 C 0.8923(6) 0.8743(9) 0.5818(3) 0.086(3) Uani 1 1 d . . .
H39A H 0.8569 0.8144 0.5863 0.13 Uiso 1 1 calc R . .
H39B H 0.8719 0.9532 0.5841 0.13 Uiso 1 1 calc R . .
H39C H 0.9385 0.8653 0.6085 0.13 Uiso 1 1 calc R . .
C40 C 0.8830(5) 1.0766(7) 0.4968(4) 0.081(3) Uani 1 1 d . . .
H40A H 0.928 1.1244 0.5031 0.121 Uiso 1 1 calc R . .
H40B H 0.8604 1.0862 0.5252 0.121 Uiso 1 1 calc R . .
H40C H 0.8483 1.1026 0.465 0.121 Uiso 1 1 calc R . .
C41 C 0.8480(5) 1.1728(8) 0.3122(4) 0.090(3) Uani 1 1 d . . .
H41A H 0.8823 1.162 0.291 0.135 Uiso 1 1 calc R . .
H41B H 0.8756 1.1752 0.3482 0.135 Uiso 1 1 calc R . .
H41C H 0.8211 1.2472 0.303 0.135 Uiso 1 1 calc R . .
C42 C 0.7510(4) 1.0700(6) 0.3344(3) 0.0442(19) Uani 1 1 d . . .
C43 C 0.6924(4) 0.9814(6) 0.3165(3) 0.0430(19) Uani 1 1 d . . .
C44 C 0.6454(4) 0.9887(6) 0.2690(3) 0.0433(19) Uani 1 1 d . . .
C45 C 0.6553(4) 1.0740(7) 0.2303(3) 0.049(2) Uani 1 1 d . . .
C46 C 0.6853(6) 1.2687(8) 0.2149(3) 0.084(3) Uani 1 1 d . . .
H46A H 0.6915 1.3462 0.2316 0.126 Uiso 1 1 calc R . .
H46B H 0.6467 1.2736 0.1827 0.126 Uiso 1 1 calc R . .
H46C H 0.7318 1.2447 0.208 0.126 Uiso 1 1 calc R . .
C53 C 0.5952(4) 0.8150(7) 0.2945(3) 0.051(2) Uani 1 1 d . A .
C54 C 0.5903(4) 0.8972(7) 0.2578(3) 0.0452(19) Uani 1 1 d . . .
C55 C 0.5277(5) 0.8983(9) 0.2131(3) 0.058(2) Uani 1 1 d . . .
C56 C 0.4439(6) 1.0280(12) 0.1568(4) 0.119(5) Uani 1 1 d . . .
H56A H 0.4303 1.1118 0.1546 0.179 Uiso 1 1 calc R . .
H56B H 0.4019 0.9805 0.1602 0.179 Uiso 1 1 calc R . .
H56C H 0.4577 1.0046 0.1259 0.179 Uiso 1 1 calc R . .
N1 N 0.7416(3) 0.7319(5) 0.4885(2) 0.0453(16) Uani 1 1 d . . .
N12 N 0.6271(3) 0.7293(5) 0.4076(2) 0.0456(16) Uani 1 1 d . . .
H12 H 0.578 0.7056 0.3989 0.055 Uiso 1 1 calc R . .
N13 N 0.7920(3) 0.6710(5) 0.4114(2) 0.0437(16) Uani 1 1 d . . .
H13 H 0.8122 0.6452 0.3877 0.052 Uiso 1 1 calc R . .
N23 N 0.7379(3) 0.9225(5) 0.4303(2) 0.0396(15) Uani 1 1 d . . .
H23 H 0.7484 1.0028 0.4341 0.048 Uiso 1 1 calc R . .
O41 O 0.7963(3) 1.0759(5) 0.3040(2) 0.0623(15) Uani 1 1 d . . .
O42 O 0.7582(3) 1.1309(5) 0.3722(2) 0.0599(15) Uani 1 1 d . . .
O45 O 0.6529(4) 1.0463(5) 0.1872(2) 0.0711(18) Uani 1 1 d . . .
O46 O 0.6645(3) 1.1836(5) 0.24751(19) 0.0593(15) Uani 1 1 d . . .
O55 O 0.4947(4) 0.8169(7) 0.1894(3) 0.103(2) Uani 1 1 d . . .
O56 O 0.5052(3) 1.0094(6) 0.2005(2) 0.0805(19) Uani 1 1 d . . .
Pd1 Pd 0.67080(3) 0.85004(5) 0.36135(2) 0.0418(2) Uani 1 1 d . . .
Ti1 Ti 0.70986(7) 0.61772(11) 0.43485(6) 0.0452(4) Uani 1 1 d . . .
Ti2 Ti 0.66601(7) 0.84588(11) 0.46076(5) 0.0448(4) Uani 1 1 d . . .
Ti3 Ti 0.81370(7) 0.79871(11) 0.45750(5) 0.0398(4) Uani 1 1 d . . .
C52 C 0.5390(5) 0.7190(8) 0.2908(3) 0.062(2) Uani 1 1 d DU . .
C51 C 0.4966(13) 0.541(2) 0.2427(7) 0.130(11) Uani 0.523(16) 1 d PDU A 1
H51A H 0.5198 0.4722 0.2312 0.195 Uiso 0.523(16) 1 calc PR A 1
H51B H 0.4585 0.5728 0.214 0.195 Uiso 0.523(16) 1 calc PR A 1
H51C H 0.4742 0.5165 0.2698 0.195 Uiso 0.523(16) 1 calc PR A 1
O51 O 0.5509(14) 0.6288(16) 0.2617(8) 0.085(8) Uani 0.523(16) 1 d PDU A 1
O52 O 0.4845(11) 0.725(3) 0.3042(10) 0.117(12) Uani 0.523(16) 1 d PDU A 1
C51' C 0.4205(11) 0.671(2) 0.2992(12) 0.143(13) Uani 0.477(16) 1 d PDU A 2
H51D H 0.3831 0.7024 0.3147 0.215 Uiso 0.477(16) 1 calc PR A 2
H51E H 0.4362 0.5925 0.3137 0.215 Uiso 0.477(16) 1 calc PR A 2
H51F H 0.3997 0.6633 0.2623 0.215 Uiso 0.477(16) 1 calc PR A 2
O51' O 0.4822(12) 0.748(2) 0.3092(13) 0.101(10) Uani 0.477(16) 1 d PDU A 2
O52' O 0.5504(13) 0.6148(14) 0.2849(11) 0.082(8) Uani 0.477(16) 1 d PDU A 2



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

_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
C11 C15 1.386(11) . ?
C11 C12 1.392(11) . ?
C11 C16 1.530(12) . ?
C11 Ti1 2.365(7) . ?
C12 C13 1.404(11) . ?
C12 C17 1.480(11) . ?
C12 Ti1 2.377(7) . ?
C13 C14 1.401(11) . ?
C13 C18 1.504(11) . ?
C13 Ti1 2.377(7) . ?
C14 C15 1.422(11) . ?
C14 C19 1.529(12) . ?
C14 Ti1 2.340(8) . ?
C15 C20 1.508(11) . ?
C15 Ti1 2.354(7) . ?
C21 C22 1.42 . ?
C21 C25 1.42 . ?
C21 C26 1.5095 . ?
C21 Ti2 2.377(5) . ?
C22 C23 1.42 . ?
C22 C27 1.5095 . ?
C22 Ti2 2.322(4) . ?
C23 C24 1.42 . ?
C23 C28 1.5095 . ?
C23 Ti2 2.335(5) . ?
C24 C25 1.42 . ?
C24 C29 1.5095 . ?
C24 Ti2 2.398(4) . ?
C25 C30 1.5095 . ?
C25 Ti2 2.423(5) . ?
C31 C32 1.374(10) . ?
C31 C35 1.451(11) . ?
C31 C36 1.485(10) . ?
C31 Ti3 2.390(7) . ?
C32 C33 1.413(11) . ?
C32 C37 1.492(11) . ?
C32 Ti3 2.373(7) . ?
C33 C34 1.409(11) . ?
C33 C38 1.519(11) . ?
C33 Ti3 2.348(7) . ?
C34 C35 1.426(10) . ?
C34 C39 1.506(12) . ?
C34 Ti3 2.372(8) . ?
C35 C40 1.522(10) . ?
C35 Ti3 2.379(7) . ?
C41 O41 1.443(10) . ?
C42 O42 1.214(9) . ?
C42 O41 1.337(9) . ?
C42 C43 1.475(10) . ?
C43 C44 1.360(10) . ?
C43 Pd1 2.031(7) . ?
C44 C54 1.440(10) . ?
C44 C45 1.477(10) . ?
C45 O45 1.202(8) . ?
C45 O46 1.323(9) . ?
C46 O46 1.432(9) . ?
C53 C54 1.349(11) . ?
C53 C52 1.501(11) . ?
C53 Pd1 2.030(8) . ?
C54 C55 1.451(11) . ?
C55 O55 1.199(10) . ?
C55 O56 1.343(10) . ?
C56 O56 1.437(11) . ?
N1 Ti2 1.921(6) . ?
N1 Ti1 1.923(6) . ?
N1 Ti3 1.928(6) . ?
N12 Ti2 1.952(6) . ?
N12 Ti1 1.990(6) . ?
N12 Pd1 2.161(6) . ?
N13 Ti3 1.886(6) . ?
N13 Ti1 1.915(6) . ?
N23 Ti2 1.963(6) . ?
N23 Ti3 1.997(6) . ?
N23 Pd1 2.129(5) . ?
Pd1 Ti2 2.7278(16) . ?
Pd1 Ti1 3.2677(16) . ?
Pd1 Ti3 3.2695(17) . ?
Ti1 Ti3 2.7850(18) . ?
Ti1 Ti2 2.8557(19) . ?
Ti2 Ti3 2.851(2) . ?
C52 O52 1.176(15) . ?
C52 O52' 1.217(15) . ?
C52 O51' 1.332(17) . ?
C52 O51 1.346(16) . ?
C51 O51 1.424(17) . ?
C51' O51' 1.420(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 C11 C12 109.3(8) . . ?
C15 C11 C16 125.8(8) . . ?
C12 C11 C16 124.8(8) . . ?
C15 C11 Ti1 72.5(4) . . ?
C12 C11 Ti1 73.4(4) . . ?
C16 C11 Ti1 123.9(5) . . ?
C11 C12 C13 108.1(8) . . ?
C11 C12 C17 127.7(8) . . ?
C13 C12 C17 124.2(8) . . ?
C11 C12 Ti1 72.5(4) . . ?
C13 C12 Ti1 72.8(4) . . ?
C17 C12 Ti1 120.8(5) . . ?
C12 C13 C14 107.6(7) . . ?
C12 C13 C18 128.0(8) . . ?
C14 C13 C18 124.4(8) . . ?
C12 C13 Ti1 72.8(4) . . ?
C14 C13 Ti1 71.3(4) . . ?
C18 C13 Ti1 122.6(5) . . ?
C13 C14 C15 108.0(8) . . ?
C13 C14 C19 128.0(8) . . ?
C15 C14 C19 123.7(8) . . ?
C13 C14 Ti1 74.2(5) . . ?
C15 C14 Ti1 72.9(4) . . ?
C19 C14 Ti1 123.1(5) . . ?
C11 C15 C14 107.1(7) . . ?
C11 C15 C20 127.7(8) . . ?
C14 C15 C20 125.2(9) . . ?
C11 C15 Ti1 73.3(4) . . ?
C14 C15 Ti1 71.8(4) . . ?
C20 C15 Ti1 121.5(5) . . ?
C22 C21 C25 108 . . ?
C22 C21 C26 126 . . ?
C25 C21 C26 126 . . ?
C22 C21 Ti2 70.3(4) . . ?
C25 C21 Ti2 74.59(15) . . ?
C26 C21 Ti2 120.8(5) . . ?
C21 C22 C23 108 . . ?
C21 C22 C27 126 . . ?
C23 C22 C27 126 . . ?
C21 C22 Ti2 74.6(4) . . ?
C23 C22 Ti2 72.8(4) . . ?
C27 C22 Ti2 118.6(5) . . ?
C24 C23 C22 108 . . ?
C24 C23 C28 126 . . ?
C22 C23 C28 126 . . ?
C24 C23 Ti2 74.98(16) . . ?
C22 C23 Ti2 71.74(16) . . ?
C28 C23 Ti2 119.1(5) . . ?
C25 C24 C23 108 . . ?
C25 C24 C29 126 . . ?
C23 C24 C29 126 . . ?
C25 C24 Ti2 73.85(17) . . ?
C23 C24 Ti2 70.14(16) . . ?
C29 C24 Ti2 121.7(5) . . ?
C24 C25 C21 108 . . ?
C24 C25 C30 126 . . ?
C21 C25 C30 126 . . ?
C24 C25 Ti2 71.90(16) . . ?
C21 C25 Ti2 71.02(15) . . ?
C30 C25 Ti2 122.8(5) . . ?
C32 C31 C35 107.9(7) . . ?
C32 C31 C36 128.5(8) . . ?
C35 C31 C36 123.6(7) . . ?
C32 C31 Ti3 72.5(4) . . ?
C35 C31 Ti3 71.9(4) . . ?
C36 C31 Ti3 123.4(5) . . ?
C31 C32 C33 108.5(7) . . ?
C31 C32 C37 124.5(8) . . ?
C33 C32 C37 126.8(8) . . ?
C31 C32 Ti3 73.9(4) . . ?
C33 C32 Ti3 71.7(4) . . ?
C37 C32 Ti3 124.4(5) . . ?
C32 C33 C34 109.7(7) . . ?
C32 C33 C38 125.5(9) . . ?
C34 C33 C38 124.7(9) . . ?
C32 C33 Ti3 73.5(4) . . ?
C34 C33 Ti3 73.6(4) . . ?
C38 C33 Ti3 123.3(6) . . ?
C33 C34 C35 106.3(7) . . ?
C33 C34 C39 126.4(8) . . ?
C35 C34 C39 127.3(8) . . ?
C33 C34 Ti3 71.7(4) . . ?
C35 C34 Ti3 72.8(4) . . ?
C39 C34 Ti3 122.2(6) . . ?
C34 C35 C31 107.7(7) . . ?
C34 C35 C40 125.7(8) . . ?
C31 C35 C40 126.5(8) . . ?
C34 C35 Ti3 72.3(4) . . ?
C31 C35 Ti3 72.7(4) . . ?
C40 C35 Ti3 123.8(5) . . ?
O42 C42 O41 123.3(7) . . ?
O42 C42 C43 124.9(7) . . ?
O41 C42 C43 111.8(7) . . ?
C44 C43 C42 121.0(7) . . ?
C44 C43 Pd1 115.6(5) . . ?
C42 C43 Pd1 123.3(6) . . ?
C43 C44 C54 114.2(7) . . ?
C43 C44 C45 122.9(7) . . ?
C54 C44 C45 122.5(7) . . ?
O45 C45 O46 123.9(7) . . ?
O45 C45 C44 123.0(7) . . ?
O46 C45 C44 113.0(7) . . ?
C54 C53 C52 122.7(7) . . ?
C54 C53 Pd1 115.1(6) . . ?
C52 C53 Pd1 121.0(6) . . ?
C53 C54 C44 115.7(7) . . ?
C53 C54 C55 120.5(8) . . ?
C44 C54 C55 123.4(7) . . ?
O55 C55 O56 120.0(9) . . ?
O55 C55 C54 129.3(9) . . ?
O56 C55 C54 110.6(8) . . ?
Ti2 N1 Ti1 96.0(3) . . ?
Ti2 N1 Ti3 95.6(2) . . ?
Ti1 N1 Ti3 92.7(2) . . ?
Ti2 N12 Ti1 92.9(3) . . ?
Ti2 N12 Pd1 82.9(2) . . ?
Ti1 N12 Pd1 103.8(2) . . ?
Ti3 N13 Ti1 94.2(3) . . ?
Ti2 N23 Ti3 92.1(2) . . ?
Ti2 N23 Pd1 83.5(2) . . ?
Ti3 N23 Pd1 104.8(2) . . ?
C42 O41 C41 117.0(7) . . ?
C45 O46 C46 116.3(6) . . ?
C55 O56 C56 118.6(8) . . ?
C53 Pd1 C43 78.9(3) . . ?
C53 Pd1 N23 167.6(3) . . ?
C43 Pd1 N23 94.6(3) . . ?
C53 Pd1 N12 96.5(3) . . ?
C43 Pd1 N12 168.4(2) . . ?
N23 Pd1 N12 87.7(2) . . ?
C53 Pd1 Ti2 133.3(2) . . ?
C43 Pd1 Ti2 132.2(2) . . ?
N23 Pd1 Ti2 45.64(15) . . ?
N12 Pd1 Ti2 45.24(15) . . ?
C53 Pd1 Ti1 112.5(2) . . ?
C43 Pd1 Ti1 155.3(2) . . ?
N23 Pd1 Ti1 77.66(16) . . ?
N12 Pd1 Ti1 36.25(16) . . ?
Ti2 Pd1 Ti1 56.02(4) . . ?
C53 Pd1 Ti3 156.2(2) . . ?
C43 Pd1 Ti3 111.0(2) . . ?
N23 Pd1 Ti3 36.20(15) . . ?
N12 Pd1 Ti3 77.32(16) . . ?
Ti2 Pd1 Ti3 55.89(4) . . ?
Ti1 Pd1 Ti3 50.43(3) . . ?
N13 Ti1 N1 85.6(2) . . ?
N13 Ti1 N12 107.2(2) . . ?
N1 Ti1 N12 84.9(2) . . ?
N13 Ti1 C14 111.4(3) . . ?
N1 Ti1 C14 101.6(3) . . ?
N12 Ti1 C14 141.2(3) . . ?
N13 Ti1 C15 145.6(3) . . ?
N1 Ti1 C15 106.3(3) . . ?
N12 Ti1 C15 106.0(3) . . ?
C14 Ti1 C15 35.3(3) . . ?
N13 Ti1 C11 135.4(3) . . ?
N1 Ti1 C11 137.1(3) . . ?
N12 Ti1 C11 91.8(3) . . ?
C14 Ti1 C11 57.4(3) . . ?
C15 Ti1 C11 34.2(3) . . ?
N13 Ti1 C13 89.1(3) . . ?
N1 Ti1 C13 127.6(3) . . ?
N12 Ti1 C13 145.3(3) . . ?
C14 Ti1 C13 34.6(3) . . ?
C15 Ti1 C13 57.7(3) . . ?
C11 Ti1 C13 57.0(3) . . ?
N13 Ti1 C12 101.6(3) . . ?
N1 Ti1 C12 158.9(3) . . ?
N12 Ti1 C12 111.2(3) . . ?
C14 Ti1 C12 57.3(3) . . ?
C15 Ti1 C12 57.2(3) . . ?
C11 Ti1 C12 34.1(3) . . ?
C13 Ti1 C12 34.3(3) . . ?
N13 Ti1 Ti3 42.47(17) . . ?
N1 Ti1 Ti3 43.75(17) . . ?
N12 Ti1 Ti3 92.80(17) . . ?
C14 Ti1 Ti3 118.5(2) . . ?
C15 Ti1 Ti3 143.7(2) . . ?
C11 Ti1 Ti3 175.3(2) . . ?
C13 Ti1 Ti3 118.5(2) . . ?
C12 Ti1 Ti3 142.8(2) . . ?
N13 Ti1 Ti2 96.14(17) . . ?
N1 Ti1 Ti2 41.99(18) . . ?
N12 Ti1 Ti2 43.04(17) . . ?
C14 Ti1 Ti2 133.2(2) . . ?
C15 Ti1 Ti2 114.5(2) . . ?
C11 Ti1 Ti2 123.4(2) . . ?
C13 Ti1 Ti2 167.4(2) . . ?
C12 Ti1 Ti2 152.8(2) . . ?
Ti3 Ti1 Ti2 60.70(5) . . ?
N13 Ti1 Pd1 67.31(17) . . ?
N1 Ti1 Pd1 84.11(17) . . ?
N12 Ti1 Pd1 39.95(16) . . ?
C14 Ti1 Pd1 174.1(2) . . ?
C15 Ti1 Pd1 144.5(2) . . ?
C11 Ti1 Pd1 119.1(2) . . ?
C13 Ti1 Pd1 140.0(2) . . ?
C12 Ti1 Pd1 116.9(2) . . ?
Ti3 Ti1 Pd1 64.82(4) . . ?
Ti2 Ti1 Pd1 52.38(4) . . ?
N1 Ti2 N12 86.0(3) . . ?
N1 Ti2 N23 86.7(2) . . ?
N12 Ti2 N23 98.7(2) . . ?
N1 Ti2 C22 111.9(2) . . ?
N12 Ti2 C22 111.9(2) . . ?
N23 Ti2 C22 144.6(2) . . ?
N1 Ti2 C23 113.5(2) . . ?
N12 Ti2 C23 145.5(2) . . ?
N23 Ti2 C23 110.0(2) . . ?
C22 Ti2 C23 35.50(19) . . ?
N1 Ti2 C21 137.9(2) . . ?
N12 Ti2 C21 87.9(2) . . ?
N23 Ti2 C21 135.4(3) . . ?
C22 Ti2 C21 35.2(2) . . ?
C23 Ti2 C21 58.3(2) . . ?
N1 Ti2 C24 141.2(3) . . ?
N12 Ti2 C24 132.7(3) . . ?
N23 Ti2 C24 88.2(2) . . ?
C22 Ti2 C24 58.2(2) . . ?
C23 Ti2 C24 34.9(2) . . ?
C21 Ti2 C24 57.5(2) . . ?
N1 Ti2 C25 169.7(2) . . ?
N12 Ti2 C25 99.1(2) . . ?
N23 Ti2 C25 101.3(2) . . ?
C22 Ti2 C25 57.90(19) . . ?
C23 Ti2 C25 57.73(19) . . ?
C21 Ti2 C25 34.4(2) . . ?
C24 Ti2 C25 34.3(2) . . ?
N1 Ti2 Pd1 100.74(18) . . ?
N12 Ti2 Pd1 51.82(17) . . ?
N23 Ti2 Pd1 50.84(16) . . ?
C22 Ti2 Pd1 142.81(19) . . ?
C23 Ti2 Pd1 140.30(17) . . ?
C21 Ti2 Pd1 107.73(18) . . ?
C24 Ti2 Pd1 105.43(17) . . ?
C25 Ti2 Pd1 89.41(14) . . ?
N1 Ti2 Ti3 42.30(16) . . ?
N12 Ti2 Ti3 91.64(17) . . ?
N23 Ti2 Ti3 44.43(17) . . ?
C22 Ti2 Ti3 145.41(19) . . ?
C23 Ti2 Ti3 122.18(15) . . ?
C21 Ti2 Ti3 179.42(17) . . ?
C24 Ti2 Ti3 122.72(14) . . ?
C25 Ti2 Ti3 145.48(17) . . ?
Pd1 Ti2 Ti3 71.72(5) . . ?
N1 Ti2 Ti1 42.04(18) . . ?
N12 Ti2 Ti1 44.09(18) . . ?
N23 Ti2 Ti1 91.17(17) . . ?
C22 Ti2 Ti1 123.05(13) . . ?
C23 Ti2 Ti1 148.10(17) . . ?
C21 Ti2 Ti1 121.31(14) . . ?
C24 Ti2 Ti1 176.6(2) . . ?
C25 Ti2 Ti1 142.86(18) . . ?
Pd1 Ti2 Ti1 71.60(4) . . ?
Ti3 Ti2 Ti1 58.42(4) . . ?
N13 Ti3 N1 86.3(2) . . ?
N13 Ti3 N23 106.5(2) . . ?
N1 Ti3 N23 85.6(2) . . ?
N13 Ti3 C33 104.7(3) . . ?
N1 Ti3 C33 107.3(3) . . ?
N23 Ti3 C33 146.9(3) . . ?
N13 Ti3 C34 139.3(3) . . ?
N1 Ti3 C34 101.4(3) . . ?
N23 Ti3 C34 113.9(3) . . ?
C33 Ti3 C34 34.7(3) . . ?
N13 Ti3 C32 89.7(3) . . ?
N1 Ti3 C32 138.5(3) . . ?
N23 Ti3 C32 134.7(3) . . ?
C33 Ti3 C32 34.8(3) . . ?
C34 Ti3 C32 58.2(3) . . ?
N13 Ti3 C35 144.2(3) . . ?
N1 Ti3 C35 127.1(3) . . ?
N23 Ti3 C35 90.4(2) . . ?
C33 Ti3 C35 57.3(3) . . ?
C34 Ti3 C35 34.9(3) . . ?
C32 Ti3 C35 57.5(3) . . ?
N13 Ti3 C31 109.1(3) . . ?
N1 Ti3 C31 159.8(3) . . ?
N23 Ti3 C31 101.8(2) . . ?
C33 Ti3 C31 57.0(3) . . ?
C34 Ti3 C31 58.4(3) . . ?
C32 Ti3 C31 33.5(3) . . ?
C35 Ti3 C31 35.4(3) . . ?
N13 Ti3 Ti1 43.30(17) . . ?
N1 Ti3 Ti1 43.60(18) . . ?
N23 Ti3 Ti1 92.54(16) . . ?
C33 Ti3 Ti1 118.0(2) . . ?
C34 Ti3 Ti1 135.84(19) . . ?
C32 Ti3 Ti1 124.95(19) . . ?
C35 Ti3 Ti1 169.8(2) . . ?
C31 Ti3 Ti1 152.1(2) . . ?
N13 Ti3 Ti2 96.99(18) . . ?
N1 Ti3 Ti2 42.12(18) . . ?
N23 Ti3 Ti2 43.48(16) . . ?
C33 Ti3 Ti2 141.3(2) . . ?
C34 Ti3 Ti2 115.6(2) . . ?
C32 Ti3 Ti2 173.3(2) . . ?
C35 Ti3 Ti2 116.17(19) . . ?
C31 Ti3 Ti2 142.5(2) . . ?
Ti1 Ti3 Ti2 60.87(5) . . ?
N13 Ti3 Pd1 67.45(18) . . ?
N1 Ti3 Pd1 83.98(18) . . ?
N23 Ti3 Pd1 39.02(15) . . ?
C33 Ti3 Pd1 166.3(2) . . ?
C34 Ti3 Pd1 152.5(2) . . ?
C32 Ti3 Pd1 131.7(2) . . ?
C35 Ti3 Pd1 122.18(19) . . ?
C31 Ti3 Pd1 113.61(19) . . ?
Ti1 Ti3 Pd1 64.75(4) . . ?
Ti2 Ti3 Pd1 52.39(4) . . ?
O52 C52 O52' 107(2) . . ?
O52' C52 O51' 118.2(18) . . ?
O52 C52 O51 121.2(17) . . ?
O51' C52 O51 132.8(16) . . ?
O52 C52 C53 126.5(16) . . ?
O52' C52 C53 124.4(14) . . ?
O51' C52 C53 114.7(12) . . ?
O51 C52 C53 111.4(11) . . ?
C52 O51 C51 122(2) . . ?
C52 O51' C51' 118(2) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.030 0.250 645 184 ' '
2 0.750 -0.025 0.750 645 185 ' '
_platon_squeeze_details          
;
This compound crystallized with two molecules of toluene, which were found 
in the Fourier map, but it was not possible to get a chemically sensible 
model for them, so the Squeeze procedure was employed to remove their 
contribution to the structure factors.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1054851'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;

_audit_creation_date             2015-02-04T19:14:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '2 (C30 H48 I3 N4 Pt Ti3), I3, I5, 6.5 (C6 H6)'
_chemical_formula_sum            'C99 H135 I14 N8 Pt2 Ti6'
_chemical_formula_weight         3891.32

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

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1217(10)
_cell_length_b                   20.2594(19)
_cell_length_c                   22.173(3)
_cell_angle_alpha                84.306(9)
_cell_angle_beta                 77.974(7)
_cell_angle_gamma                77.462(6)
_cell_volume                     6046.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    312
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3630
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 1 18 0.062
3 19 1 0.213
-1 0 -7 0.109
-1 -10 0 0.149
-1 -2 -13 0.126
1 1 10 0.026
13 0 1 0.167
-3 0 -1 0.16


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

_exptl_absorpt_coefficient_mu    6.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.009245
_diffrn_orient_matrix_ub_12      0.026021
_diffrn_orient_matrix_ub_13      0.037548
_diffrn_orient_matrix_ub_21      -0.060006
_diffrn_orient_matrix_ub_22      -0.01891
_diffrn_orient_matrix_ub_23      0.018725
_diffrn_orient_matrix_ub_31      0.042172
_diffrn_orient_matrix_ub_32      -0.03912
_diffrn_orient_matrix_ub_33      0.019304
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1575
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_number            126471
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             21834
_reflns_number_gt                16075
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+44.0441P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21834
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     54
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.406
_refine_diff_density_min         -1.88
_refine_diff_density_rms         0.224

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C11 C 0.7211(6) 0.3617(6) 0.2669(5) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.7246(7) 0.4272(6) 0.2368(5) 0.042(3) Uani 1 1 d . . . . .
C13 C 0.7348(6) 0.4196(6) 0.1719(5) 0.040(3) Uani 1 1 d . . . . .
C14 C 0.7385(7) 0.3513(6) 0.1635(5) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.7312(6) 0.3139(5) 0.2217(5) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.7198(9) 0.3464(7) 0.3348(6) 0.061(3) Uani 1 1 d . . . . .
H16A H 0.657 0.3698 0.3585 0.092 Uiso 1 1 calc R U . . .
H16B H 0.7746 0.3619 0.3461 0.092 Uiso 1 1 calc R U . . .
H16C H 0.7271 0.2974 0.3441 0.092 Uiso 1 1 calc R U . . .
C17 C 0.7298(9) 0.4873(7) 0.2685(7) 0.070(4) Uani 1 1 d . . . . .
H17A H 0.6711 0.4979 0.301 0.105 Uiso 1 1 calc R U . . .
H17B H 0.7326 0.526 0.2385 0.105 Uiso 1 1 calc R U . . .
H17C H 0.7892 0.4774 0.2867 0.105 Uiso 1 1 calc R U . . .
C18 C 0.7461(8) 0.4749(7) 0.1232(6) 0.065(4) Uani 1 1 d . . . . .
H18A H 0.8162 0.4769 0.1104 0.097 Uiso 1 1 calc R U . . .
H18B H 0.7089 0.5181 0.1395 0.097 Uiso 1 1 calc R U . . .
H18C H 0.7208 0.4659 0.0875 0.097 Uiso 1 1 calc R U . . .
C19 C 0.7555(9) 0.3175(8) 0.1045(6) 0.077(4) Uani 1 1 d . . . . .
H19A H 0.7544 0.3517 0.07 0.115 Uiso 1 1 calc R U . . .
H19B H 0.7033 0.2921 0.1058 0.115 Uiso 1 1 calc R U . . .
H19C H 0.8199 0.2863 0.0987 0.115 Uiso 1 1 calc R U . . .
C20 C 0.7389(9) 0.2391(6) 0.2322(7) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.7931 0.2159 0.2015 0.097 Uiso 1 1 calc R U . . .
H20B H 0.6767 0.2275 0.2281 0.097 Uiso 1 1 calc R U . . .
H20C H 0.7518 0.2249 0.2737 0.097 Uiso 1 1 calc R U . . .
C21 C 0.2822(6) 0.3015(4) 0.3544(4) 0.0264(19) Uani 1 1 d . . . . .
C22 C 0.3706(7) 0.2527(4) 0.3379(4) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.4409(6) 0.2662(4) 0.3690(4) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.3991(8) 0.3236(5) 0.4040(4) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.3000(7) 0.3450(4) 0.3959(4) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.1849(8) 0.3028(6) 0.3368(5) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.1735 0.3387 0.3045 0.076 Uiso 1 1 calc R U . . .
H26B H 0.1318 0.3116 0.3731 0.076 Uiso 1 1 calc R U . . .
H26C H 0.1857 0.259 0.3213 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3853(10) 0.1937(5) 0.2986(5) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.4318 0.2002 0.2601 0.076 Uiso 1 1 calc R U . . .
H27B H 0.3217 0.1904 0.2891 0.076 Uiso 1 1 calc R U . . .
H27C H 0.4118 0.1519 0.321 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5429(8) 0.2231(6) 0.3667(6) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.5393 0.1839 0.3961 0.08 Uiso 1 1 calc R U . . .
H28B H 0.5863 0.2499 0.3775 0.08 Uiso 1 1 calc R U . . .
H28C H 0.5693 0.2075 0.3249 0.08 Uiso 1 1 calc R U . . .
C29 C 0.4468(9) 0.3536(6) 0.4457(5) 0.053(3) Uani 1 1 d . . . . .
H29A H 0.4401 0.3287 0.4861 0.079 Uiso 1 1 calc R U . . .
H29B H 0.4145 0.4012 0.4508 0.079 Uiso 1 1 calc R U . . .
H29C H 0.517 0.3505 0.4277 0.079 Uiso 1 1 calc R U . . .
C30 C 0.2235(8) 0.3973(5) 0.4322(5) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.1883 0.3752 0.4688 0.077 Uiso 1 1 calc R U . . .
H30B H 0.1763 0.4206 0.4065 0.077 Uiso 1 1 calc R U . . .
H30C H 0.2558 0.4302 0.4452 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4643(7) 0.3485(6) 0.0622(5) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.3760(7) 0.3998(5) 0.0657(4) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.2998(6) 0.3735(5) 0.1046(4) 0.029(2) Uani 1 1 d . . . . .
C34 C 0.3398(7) 0.3071(5) 0.1242(4) 0.031(2) Uani 1 1 d . . . . .
C35 C 0.4412(7) 0.2916(4) 0.0980(4) 0.031(2) Uani 1 1 d . . . . .
C36 C 0.5601(7) 0.3563(6) 0.0199(5) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.6105 0.3152 0.024 0.076 Uiso 1 1 calc R U . . .
H36B H 0.582 0.3953 0.0311 0.076 Uiso 1 1 calc R U . . .
H36C H 0.5503 0.3633 -0.0229 0.076 Uiso 1 1 calc R U . . .
C37 C 0.3683(8) 0.4645(5) 0.0268(5) 0.045(3) Uani 1 1 d . . . . .
H37A H 0.2987 0.4833 0.0253 0.067 Uiso 1 1 calc R U . . .
H37B H 0.4055 0.4557 -0.0151 0.067 Uiso 1 1 calc R U . . .
H37C H 0.3956 0.4969 0.0446 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1930(7) 0.4081(5) 0.1194(5) 0.040(2) Uani 1 1 d . . . . .
H38A H 0.1882 0.457 0.1202 0.06 Uiso 1 1 calc R U . . .
H38B H 0.1622 0.3906 0.1598 0.06 Uiso 1 1 calc R U . . .
H38C H 0.1588 0.3993 0.0877 0.06 Uiso 1 1 calc R U . . .
C39 C 0.2793(8) 0.2578(5) 0.1626(5) 0.045(3) Uani 1 1 d . . . . .
H39A H 0.3237 0.22 0.1799 0.068 Uiso 1 1 calc R U . . .
H39B H 0.2439 0.2403 0.1361 0.068 Uiso 1 1 calc R U . . .
H39C H 0.2316 0.2814 0.1962 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5115(9) 0.2240(5) 0.1053(6) 0.054(3) Uani 1 1 d . . . . .
H40A H 0.4993 0.1912 0.0796 0.08 Uiso 1 1 calc R U . . .
H40B H 0.5004 0.2072 0.1487 0.08 Uiso 1 1 calc R U . . .
H40C H 0.5799 0.23 0.0923 0.08 Uiso 1 1 calc R U . . .
I1 I 0.28975(5) 0.56183(3) 0.16277(3) 0.04202(17) Uani 1 1 d . . . . .
I2 I 0.49960(5) 0.58565(3) 0.22934(4) 0.04885(19) Uani 1 1 d . . . . .
I3 I 0.27447(5) 0.54046(3) 0.33365(3) 0.03692(15) Uani 1 1 d . . . . .
N1 N 0.4968(5) 0.3275(3) 0.2242(3) 0.0253(16) Uani 1 1 d . . . . .
N12 N 0.4896(5) 0.4241(3) 0.2978(3) 0.0251(15) Uani 1 1 d . . . . .
H12 H 0.5088 0.4381 0.3348 0.03 Uiso 1 1 calc R U . . .
N13 N 0.5068(5) 0.4423(3) 0.1583(3) 0.0242(15) Uani 1 1 d . . . . .
H13 H 0.5354 0.4664 0.1195 0.029 Uiso 1 1 calc R U . . .
N23 N 0.3193(5) 0.4084(3) 0.2402(3) 0.0221(15) Uani 1 1 d . . . . .
H23 H 0.246 0.4137 0.2457 0.026 Uiso 1 1 calc R U . . .
Pt1 Pt 0.40008(2) 0.48918(2) 0.23680(2) 0.02341(9) Uani 1 1 d . . . . .
Ti1 Ti 0.58122(11) 0.38992(8) 0.22083(7) 0.0248(3) Uani 1 1 d . . . . .
Ti2 Ti 0.40470(11) 0.35734(7) 0.29740(7) 0.0218(3) Uani 1 1 d . . . . .
Ti3 Ti 0.41941(11) 0.37603(8) 0.16561(7) 0.0229(3) Uani 1 1 d . . . . .
C41 C -0.0620(6) 0.1346(5) 0.7665(4) 0.032(2) Uani 1 1 d . . . . .
C42 C -0.0604(6) 0.2020(4) 0.7427(5) 0.031(2) Uani 1 1 d . . . . .
C43 C -0.0489(6) 0.2025(5) 0.6774(4) 0.032(2) Uani 1 1 d . . . . .
C44 C -0.0418(7) 0.1358(5) 0.6612(5) 0.038(2) Uani 1 1 d . . . . .
C45 C -0.0518(6) 0.0941(5) 0.7160(4) 0.032(2) Uani 1 1 d . . . . .
C46 C -0.0845(7) 0.1122(5) 0.8337(4) 0.038(2) Uani 1 1 d . . . . .
H46A H -0.0798 0.148 0.8589 0.057 Uiso 1 1 calc R U . . .
H46B H -0.0368 0.0709 0.8418 0.057 Uiso 1 1 calc R U . . .
H46C H -0.1514 0.1029 0.8442 0.057 Uiso 1 1 calc R U . . .
C47 C -0.0766(8) 0.2649(5) 0.7778(5) 0.046(3) Uani 1 1 d . . . . .
H47A H -0.0919 0.2533 0.8223 0.069 Uiso 1 1 calc R U . . .
H47B H -0.1319 0.2984 0.7659 0.069 Uiso 1 1 calc R U . . .
H47C H -0.0166 0.2839 0.7681 0.069 Uiso 1 1 calc R U . . .
C48 C -0.0524(8) 0.2673(6) 0.6368(5) 0.050(3) Uani 1 1 d . . . . .
H48A H -0.0446 0.2569 0.5937 0.075 Uiso 1 1 calc R U . . .
H48B H 0.0013 0.289 0.6412 0.075 Uiso 1 1 calc R U . . .
H48C H -0.1161 0.2981 0.6494 0.075 Uiso 1 1 calc R U . . .
C49 C -0.0360(9) 0.1139(7) 0.5978(5) 0.058(3) Uani 1 1 d . . . . .
H49A H 0.0113 0.0708 0.5915 0.087 Uiso 1 1 calc R U . . .
H49B H -0.0141 0.1484 0.567 0.087 Uiso 1 1 calc R U . . .
H49C H -0.1013 0.1082 0.5933 0.087 Uiso 1 1 calc R U . . .
C50 C -0.0646(8) 0.0224(5) 0.7230(6) 0.056(3) Uani 1 1 d . . . . .
H50A H -0.1343 0.0211 0.7389 0.084 Uiso 1 1 calc R U . . .
H50B H -0.0244 -0.0033 0.7519 0.084 Uiso 1 1 calc R U . . .
H50C H -0.0434 0.0023 0.6827 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2312(8) 0.2413(5) 0.8294(5) 0.040(2) Uani 1 1 d . . . . .
C52 C 0.3349(8) 0.2152(5) 0.8120(4) 0.035(2) Uani 1 1 d . . . . .
C53 C 0.3551(7) 0.1489(5) 0.8377(4) 0.035(2) Uani 1 1 d . . . . .
C54 C 0.2660(8) 0.1336(5) 0.8702(5) 0.044(3) Uani 1 1 d . . . . .
C55 C 0.1901(8) 0.1896(6) 0.8651(5) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.1758(10) 0.3119(6) 0.8149(6) 0.061(3) Uani 1 1 d . . . . .
H56A H 0.1173 0.309 0.7989 0.092 Uiso 1 1 calc R U . . .
H56B H 0.2189 0.3355 0.7839 0.092 Uiso 1 1 calc R U . . .
H56C H 0.1551 0.337 0.8527 0.092 Uiso 1 1 calc R U . . .
C57 C 0.4103(10) 0.2540(7) 0.7795(6) 0.062(4) Uani 1 1 d . . . . .
H57A H 0.4401 0.2702 0.8099 0.094 Uiso 1 1 calc R U . . .
H57B H 0.3788 0.2928 0.7556 0.094 Uiso 1 1 calc R U . . .
H57C H 0.4617 0.2247 0.7517 0.094 Uiso 1 1 calc R U . . .
C58 C 0.4569(9) 0.1066(6) 0.8350(7) 0.065(4) Uani 1 1 d . . . . .
H58A H 0.4827 0.1142 0.8709 0.098 Uiso 1 1 calc R U . . .
H58B H 0.5004 0.1194 0.7971 0.098 Uiso 1 1 calc R U . . .
H58C H 0.4543 0.0587 0.8352 0.098 Uiso 1 1 calc R U . . .
C59 C 0.2545(11) 0.0699(7) 0.9087(5) 0.068(4) Uani 1 1 d . . . . .
H59A H 0.2684 0.0734 0.9497 0.102 Uiso 1 1 calc R U . . .
H59B H 0.3008 0.0314 0.8887 0.102 Uiso 1 1 calc R U . . .
H59C H 0.1866 0.0632 0.9131 0.102 Uiso 1 1 calc R U . . .
C60 C 0.0828(9) 0.1952(9) 0.8975(6) 0.078(4) Uani 1 1 d . . . . .
H60A H 0.0644 0.151 0.8995 0.116 Uiso 1 1 calc R U . . .
H60B H 0.0403 0.2285 0.8744 0.116 Uiso 1 1 calc R U . . .
H60C H 0.0747 0.2097 0.9394 0.116 Uiso 1 1 calc R U . . .
C61 C 0.3312(6) 0.1926(4) 0.5247(4) 0.0243(18) Uani 1 1 d . . . . .
C62 C 0.4015(7) 0.2072(5) 0.5546(4) 0.034(2) Uani 1 1 d . . . . .
C63 C 0.3599(9) 0.2633(5) 0.5897(5) 0.046(3) Uani 1 1 d . . . . .
C64 C 0.2588(8) 0.2853(5) 0.5795(4) 0.038(2) Uani 1 1 d . . . . .
C65 C 0.2424(7) 0.2409(5) 0.5407(4) 0.033(2) Uani 1 1 d . . . . .
C66 C 0.1537(8) 0.2444(6) 0.5129(5) 0.054(3) Uani 1 1 d . . . . .
H66A H 0.1017 0.2824 0.5291 0.08 Uiso 1 1 calc R U . . .
H66B H 0.1295 0.2021 0.5234 0.08 Uiso 1 1 calc R U . . .
H66C H 0.1716 0.2511 0.4679 0.08 Uiso 1 1 calc R U . . .
C67 C 0.3435(9) 0.1408(5) 0.4792(5) 0.048(3) Uani 1 1 d . . . . .
H67A H 0.4121 0.1157 0.4719 0.073 Uiso 1 1 calc R U . . .
H67B H 0.3274 0.1632 0.4403 0.073 Uiso 1 1 calc R U . . .
H67C H 0.2992 0.1094 0.4954 0.073 Uiso 1 1 calc R U . . .
C68 C 0.5089(8) 0.1723(7) 0.5453(6) 0.058(3) Uani 1 1 d . . . . .
H68A H 0.5499 0.2033 0.5224 0.087 Uiso 1 1 calc R U . . .
H68B H 0.519 0.1319 0.5219 0.087 Uiso 1 1 calc R U . . .
H68C H 0.5276 0.1589 0.5856 0.087 Uiso 1 1 calc R U . . .
C69 C 0.4102(13) 0.3008(7) 0.6237(6) 0.081(5) Uani 1 1 d . . . . .
H69A H 0.4583 0.2685 0.6437 0.121 Uiso 1 1 calc R U . . .
H69B H 0.361 0.327 0.6551 0.121 Uiso 1 1 calc R U . . .
H69C H 0.4445 0.3316 0.5946 0.121 Uiso 1 1 calc R U . . .
C70 C 0.1872(11) 0.3484(5) 0.6049(5) 0.066(4) Uani 1 1 d . . . . .
H70A H 0.2162 0.3883 0.5907 0.1 Uiso 1 1 calc R U . . .
H70B H 0.1742 0.3441 0.6502 0.1 Uiso 1 1 calc R U . . .
H70C H 0.125 0.3534 0.5902 0.1 Uiso 1 1 calc R U . . .
I4 I 0.42180(5) 0.00152(3) 0.59101(3) 0.04693(18) Uani 1 1 d . . . . .
I5 I 0.38677(6) -0.03308(4) 0.76106(4) 0.0510(2) Uani 1 1 d . . . . .
I6 I 0.19468(5) -0.05339(3) 0.67467(3) 0.04421(17) Uani 1 1 d . . . . .
N2 N 0.1737(5) 0.2035(3) 0.7069(3) 0.0238(15) Uani 1 1 d . . . . .
N45 N 0.1706(5) 0.0835(3) 0.7649(3) 0.0232(15) Uani 1 1 d . . . . .
H45 H 0.1431 0.056 0.8017 0.028 Uiso 1 1 calc R U . . .
N46 N 0.1930(5) 0.1115(3) 0.6273(3) 0.0260(16) Uani 1 1 d . . . . .
H46 H 0.1773 0.0992 0.5884 0.031 Uiso 1 1 calc R U . . .
N56 N 0.3540(5) 0.1299(3) 0.6913(3) 0.0268(16) Uani 1 1 d . . . . .
H56 H 0.4264 0.1276 0.6878 0.032 Uiso 1 1 calc R U . . .
Pt2 Pt 0.28324(2) 0.04466(2) 0.68583(2) 0.02488(9) Uani 1 1 d . . . . .
Ti4 Ti 0.09540(10) 0.13788(7) 0.70432(7) 0.0218(3) Uani 1 1 d . . . . .
Ti5 Ti 0.24985(11) 0.15360(8) 0.76514(7) 0.0241(3) Uani 1 1 d . . . . .
Ti6 Ti 0.26978(11) 0.18061(7) 0.63376(7) 0.0233(3) Uani 1 1 d . . . . .
I10 I 0.19228(7) 0.82246(4) 0.56103(4) 0.0632(2) Uani 1 1 d . . . . .
I11 I 0.14002(6) 0.70508(4) 0.52762(3) 0.04771(18) Uani 1 1 d . . . . .
I12 I 0.08973(6) 0.58000(4) 0.48955(4) 0.0546(2) Uani 1 1 d . . . . .
I13 I 0.03987(5) 0.52314(4) 0.62858(4) 0.0539(2) Uani 1 1 d . . . . .
I14 I -0.01230(7) 0.47353(5) 0.74923(5) 0.0763(3) Uani 1 1 d . . . . .
I15 I 0.91653(7) 0.06341(4) 0.11836(4) 0.0678(2) Uani 1 1 d . . . . .
I16 I 1 0 0 0.0542(3) Uani 1 2 d S . P . .
I17 I 0.07232(7) 0.59719(5) 0.05900(5) 0.0725(3) Uani 1 1 d . . . . .
I18 I 0 0.5 0 0.0474(3) Uani 1 2 d S . P . .
C100 C 0.6859(9) 0.2294(8) 0.7397(7) 0.087(6) Uani 1 1 d D . . . .
H100 H 0.681 0.2562 0.7734 0.105 Uiso 1 1 calc R U . . .
C101 C 0.6935(9) 0.1602(8) 0.7490(8) 0.091(5) Uani 1 1 d D . . . .
H101 H 0.6977 0.1386 0.7887 0.109 Uiso 1 1 calc R U . . .
C102 C 0.6950(10) 0.1231(8) 0.7000(8) 0.089(5) Uani 1 1 d D . . . .
H102 H 0.6942 0.0762 0.7067 0.107 Uiso 1 1 calc R U . . .
C103 C 0.6977(10) 0.1532(7) 0.6411(7) 0.085(5) Uani 1 1 d D . . . .
H103 H 0.7036 0.1259 0.6076 0.102 Uiso 1 1 calc R U . . .
C104 C 0.6922(10) 0.2224(7) 0.6299(7) 0.082(5) Uani 1 1 d D . . . .
H104 H 0.6928 0.2433 0.5896 0.099 Uiso 1 1 calc R U . . .
C105 C 0.6856(10) 0.2595(7) 0.6805(7) 0.082(5) Uani 1 1 d D . . . .
H105 H 0.6806 0.3071 0.6746 0.098 Uiso 1 1 calc R U . . .
C110 C 0.6554(11) 0.1958(8) 0.9140(8) 0.088(5) Uani 1 1 d D . . . .
H110 H 0.6083 0.1995 0.8882 0.105 Uiso 1 1 calc R U . . .
C111 C 0.7091(11) 0.2457(7) 0.9097(7) 0.085(5) Uani 1 1 d D . . . .
H111 H 0.6992 0.2837 0.8813 0.102 Uiso 1 1 calc R U . . .
C112 C 0.7779(10) 0.2397(7) 0.9473(7) 0.089(6) Uani 1 1 d D . . . .
H112 H 0.8156 0.274 0.9434 0.107 Uiso 1 1 calc R U . . .
C113 C 0.7946(10) 0.1857(8) 0.9907(7) 0.080(4) Uani 1 1 d D . . . .
H113 H 0.8403 0.1824 1.0173 0.096 Uiso 1 1 calc R U . . .
C114 C 0.7383(12) 0.1372(7) 0.9915(7) 0.087(5) Uani 1 1 d D . . . .
H114 H 0.7483 0.0987 1.0193 0.105 Uiso 1 1 calc R U . . .
C115 C 0.6688(12) 0.1405(9) 0.9551(8) 0.101(6) Uani 1 1 d D . . . .
H115 H 0.6317 0.1059 0.9583 0.122 Uiso 1 1 calc R U . . .
C130 C 0.9765(10) 0.3158(9) 0.2557(9) 0.100(5) Uani 1 1 d D U . . .
H130 H 0.9643 0.3463 0.2876 0.12 Uiso 1 1 calc R U . . .
C131 C 0.9790(10) 0.3412(9) 0.1956(9) 0.106(5) Uani 1 1 d D U . . .
H131 H 0.9704 0.3886 0.1861 0.127 Uiso 1 1 calc R U . . .
C132 C 0.9941(11) 0.2973(10) 0.1496(9) 0.115(6) Uani 1 1 d D U . . .
H132 H 0.9915 0.3142 0.1083 0.138 Uiso 1 1 calc R U . . .
C133 C 1.0130(12) 0.2283(9) 0.1638(9) 0.117(7) Uani 1 1 d D U . . .
H133 H 1.0285 0.1979 0.1315 0.141 Uiso 1 1 calc R U . . .
C134 C 1.0098(14) 0.2028(9) 0.2241(9) 0.119(6) Uani 1 1 d D U . . .
H134 H 1.0202 0.1553 0.2335 0.143 Uiso 1 1 calc R U . . .
C135 C 0.9912(11) 0.2471(9) 0.2707(9) 0.107(5) Uani 1 1 d D U . . .
H135 H 0.9887 0.2305 0.3125 0.129 Uiso 1 1 calc R U . . .
C140 C 0.0909(11) 0.0574(7) 0.4507(6) 0.074(4) Uani 1 1 d D . . . .
H140 H 0.0251 0.0646 0.4737 0.089 Uiso 1 1 calc R U . . .
C141 C 0.1649(13) 0.0127(7) 0.4740(7) 0.087(5) Uani 1 1 d D . . . .
H141 H 0.1509 -0.0105 0.5132 0.104 Uiso 1 1 calc R U . . .
C142 C 0.2603(13) 0.0020(8) 0.4392(10) 0.111(7) Uani 1 1 d D . . . .
H142 H 0.312 -0.0284 0.4549 0.133 Uiso 1 1 calc R U . . .
C143 C 0.2807(14) 0.0356(10) 0.3815(9) 0.111(7) Uani 1 1 d D . . . .
H143 H 0.3459 0.0276 0.3577 0.133 Uiso 1 1 calc R U . . .
C144 C 0.2060(14) 0.0805(10) 0.3590(8) 0.103(6) Uani 1 1 d D . . . .
H144 H 0.2191 0.1035 0.3196 0.124 Uiso 1 1 calc R U . . .
C145 C 0.1121(13) 0.0917(8) 0.3944(7) 0.089(5) Uani 1 1 d D . . . .
H145 H 0.0609 0.1237 0.3796 0.107 Uiso 1 1 calc R U . . .
C150 C 0.1917(12) 0.2915(8) 0.9922(7) 0.093(4) Uani 1 1 d D U . . .
H150 H 0.1219 0.3018 1.0051 0.112 Uiso 1 1 calc R U . . .
C151 C 0.2424(14) 0.2277(8) 1.0080(7) 0.108(6) Uani 1 1 d D U . . .
H151 H 0.2088 0.1945 1.0306 0.13 Uiso 1 1 calc R U . . .
C152 C 0.3443(14) 0.2145(9) 0.9894(8) 0.122(7) Uani 1 1 d D U . . .
H152 H 0.383 0.1724 1.0008 0.147 Uiso 1 1 calc R U . . .
C153 C 0.3892(12) 0.2637(9) 0.9537(8) 0.107(6) Uani 1 1 d D U . . .
H153 H 0.4589 0.2535 0.94 0.129 Uiso 1 1 calc R U . . .
C154 C 0.3375(11) 0.3268(8) 0.9371(7) 0.090(4) Uani 1 1 d D U . . .
H154 H 0.37 0.3591 0.9118 0.108 Uiso 1 1 calc R U . . .
C155 C 0.2374(10) 0.3408(7) 0.9588(7) 0.084(4) Uani 1 1 d D U . . .
H155 H 0.1996 0.3845 0.9508 0.101 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C15 1.427(15) . ?
C11 C12 1.432(14) . ?
C11 C16 1.504(15) . ?
C11 Ti1 2.347(8) . ?
C12 C13 1.438(15) . ?
C12 C17 1.485(16) . ?
C12 Ti1 2.411(9) . ?
C13 C14 1.403(16) . ?
C13 C18 1.488(14) . ?
C13 Ti1 2.387(9) . ?
C14 C15 1.428(15) . ?
C14 C19 1.488(16) . ?
C14 Ti1 2.330(10) . ?
C15 C20 1.493(15) . ?
C15 Ti1 2.335(9) . ?
C21 C22 1.419(12) . ?
C21 C25 1.427(13) . ?
C21 C26 1.500(13) . ?
C21 Ti2 2.350(8) . ?
C22 C23 1.406(13) . ?
C22 C27 1.502(13) . ?
C22 Ti2 2.328(8) . ?
C23 C24 1.412(14) . ?
C23 C28 1.507(13) . ?
C23 Ti2 2.354(8) . ?
C24 C25 1.417(14) . ?
C24 C29 1.492(14) . ?
C24 Ti2 2.385(9) . ?
C25 C30 1.500(13) . ?
C25 Ti2 2.393(9) . ?
C31 C35 1.392(14) . ?
C31 C32 1.433(14) . ?
C31 C36 1.507(14) . ?
C31 Ti3 2.338(10) . ?
C32 C33 1.399(14) . ?
C32 C37 1.492(13) . ?
C32 Ti3 2.395(9) . ?
C33 C34 1.406(13) . ?
C33 C38 1.501(13) . ?
C33 Ti3 2.386(8) . ?
C34 C35 1.407(13) . ?
C34 C39 1.534(13) . ?
C34 Ti3 2.329(8) . ?
C35 C40 1.524(13) . ?
C35 Ti3 2.314(9) . ?
I1 Pt1 2.6228(7) . ?
I2 Pt1 2.6180(7) . ?
I3 Pt1 2.6252(8) . ?
N1 Ti1 1.903(7) . ?
N1 Ti2 1.915(7) . ?
N1 Ti3 1.929(7) . ?
N12 Ti2 1.994(7) . ?
N12 Ti1 1.997(7) . ?
N12 Pt1 2.191(7) . ?
N13 Ti3 1.987(7) . ?
N13 Ti1 1.995(7) . ?
N13 Pt1 2.194(7) . ?
N23 Ti2 1.993(7) . ?
N23 Ti3 2.000(7) . ?
N23 Pt1 2.175(7) . ?
Pt1 Ti3 2.8438(16) . ?
Pt1 Ti2 2.8622(15) . ?
Pt1 Ti1 2.8710(15) . ?
Ti1 Ti2 2.874(2) . ?
Ti1 Ti3 2.883(2) . ?
Ti2 Ti3 2.879(2) . ?
C41 C45 1.417(14) . ?
C41 C42 1.418(12) . ?
C41 C46 1.504(13) . ?
C41 Ti4 2.369(8) . ?
C42 C43 1.422(13) . ?
C42 C47 1.509(14) . ?
C42 Ti4 2.335(8) . ?
C43 C44 1.411(14) . ?
C43 C48 1.514(13) . ?
C43 Ti4 2.327(9) . ?
C44 C45 1.408(14) . ?
C44 C49 1.497(15) . ?
C44 Ti4 2.342(9) . ?
C45 C50 1.492(14) . ?
C45 Ti4 2.388(9) . ?
C51 C55 1.403(15) . ?
C51 C52 1.429(15) . ?
C51 C56 1.513(15) . ?
C51 Ti5 2.324(9) . ?
C52 C53 1.399(13) . ?
C52 C57 1.484(15) . ?
C52 Ti5 2.346(9) . ?
C53 C54 1.396(15) . ?
C53 C58 1.498(15) . ?
C53 Ti5 2.389(9) . ?
C54 C55 1.395(15) . ?
C54 C59 1.495(15) . ?
C54 Ti5 2.375(10) . ?
C55 C60 1.520(16) . ?
C55 Ti5 2.329(10) . ?
C61 C62 1.397(13) . ?
C61 C65 1.417(12) . ?
C61 C67 1.485(13) . ?
C61 Ti6 2.400(8) . ?
C62 C63 1.392(15) . ?
C62 C68 1.509(14) . ?
C62 Ti6 2.392(9) . ?
C63 C64 1.458(16) . ?
C63 C69 1.492(16) . ?
C63 Ti6 2.337(9) . ?
C64 C65 1.388(14) . ?
C64 C70 1.524(13) . ?
C64 Ti6 2.323(9) . ?
C65 C66 1.493(14) . ?
C65 Ti6 2.350(9) . ?
I4 Pt2 2.6308(8) . ?
I5 Pt2 2.6259(8) . ?
I6 Pt2 2.6224(7) . ?
N2 Ti6 1.910(7) . ?
N2 Ti4 1.917(7) . ?
N2 Ti5 1.921(7) . ?
N45 Ti4 1.985(7) . ?
N45 Ti5 1.990(7) . ?
N45 Pt2 2.189(7) . ?
N46 Ti6 1.981(7) . ?
N46 Ti4 1.996(7) . ?
N46 Pt2 2.175(7) . ?
N56 Ti5 1.979(7) . ?
N56 Ti6 1.986(7) . ?
N56 Pt2 2.199(7) . ?
Pt2 Ti5 2.8562(16) . ?
Pt2 Ti6 2.8615(15) . ?
Pt2 Ti4 2.8803(15) . ?
Ti4 Ti5 2.879(2) . ?
Ti4 Ti6 2.883(2) . ?
Ti5 Ti6 2.876(2) . ?
I10 I11 2.8439(11) . ?
I11 I12 3.0156(11) . ?
I13 I14 2.7704(14) . ?
I15 I16 2.9410(10) . ?
I16 I15 2.9411(10) 2_755 ?
I17 I18 2.9278(10) . ?
I18 I17 2.9278(10) 2_565 ?
C100 C101 1.379(9) . ?
C100 C105 1.392(9) . ?
C101 C102 1.376(9) . ?
C102 C103 1.382(9) . ?
C103 C104 1.387(9) . ?
C104 C105 1.389(9) . ?
C110 C111 1.375(9) . ?
C110 C115 1.379(9) . ?
C111 C112 1.387(9) . ?
C112 C113 1.397(9) . ?
C113 C114 1.387(9) . ?
C114 C115 1.382(9) . ?
C130 C131 1.376(9) . ?
C130 C135 1.379(9) . ?
C131 C132 1.373(10) . ?
C132 C133 1.382(10) . ?
C133 C134 1.381(10) . ?
C134 C135 1.382(10) . ?
C140 C145 1.377(9) . ?
C140 C141 1.378(9) . ?
C141 C142 1.390(9) . ?
C142 C143 1.393(10) . ?
C143 C144 1.380(10) . ?
C144 C145 1.377(9) . ?
C150 C155 1.377(9) . ?
C150 C151 1.385(9) . ?
C151 C152 1.386(10) . ?
C152 C153 1.389(10) . ?
C153 C154 1.385(9) . ?
C154 C155 1.371(9) . ?

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
C15 C11 C12 109.4(9) . . ?
C15 C11 C16 126.7(10) . . ?
C12 C11 C16 123.5(11) . . ?
C15 C11 Ti1 71.8(5) . . ?
C12 C11 Ti1 75.0(5) . . ?
C16 C11 Ti1 125.5(7) . . ?
C11 C12 C13 106.6(10) . . ?
C11 C12 C17 124.2(10) . . ?
C13 C12 C17 128.8(10) . . ?
C11 C12 Ti1 70.0(5) . . ?
C13 C12 Ti1 71.6(5) . . ?
C17 C12 Ti1 129.1(8) . . ?
C14 C13 C12 108.1(9) . . ?
C14 C13 C18 127.3(11) . . ?
C12 C13 C18 124.5(11) . . ?
C14 C13 Ti1 70.5(6) . . ?
C12 C13 Ti1 73.5(5) . . ?
C18 C13 Ti1 124.9(6) . . ?
C13 C14 C15 109.8(10) . . ?
C13 C14 C19 128.3(12) . . ?
C15 C14 C19 121.7(12) . . ?
C13 C14 Ti1 74.9(6) . . ?
C15 C14 Ti1 72.4(5) . . ?
C19 C14 Ti1 122.9(7) . . ?
C11 C15 C14 106.1(9) . . ?
C11 C15 C20 127.4(10) . . ?
C14 C15 C20 126.4(11) . . ?
C11 C15 Ti1 72.7(5) . . ?
C14 C15 Ti1 72.0(5) . . ?
C20 C15 Ti1 123.0(7) . . ?
C22 C21 C25 107.6(8) . . ?
C22 C21 C26 126.2(9) . . ?
C25 C21 C26 125.9(9) . . ?
C22 C21 Ti2 71.5(5) . . ?
C25 C21 Ti2 74.1(5) . . ?
C26 C21 Ti2 124.7(6) . . ?
C23 C22 C21 107.6(8) . . ?
C23 C22 C27 125.4(9) . . ?
C21 C22 C27 126.8(9) . . ?
C23 C22 Ti2 73.5(5) . . ?
C21 C22 Ti2 73.2(5) . . ?
C27 C22 Ti2 122.6(6) . . ?
C22 C23 C24 109.4(8) . . ?
C22 C23 C28 124.1(9) . . ?
C24 C23 C28 126.4(9) . . ?
C22 C23 Ti2 71.5(5) . . ?
C24 C23 Ti2 73.9(5) . . ?
C28 C23 Ti2 123.1(6) . . ?
C23 C24 C25 107.1(8) . . ?
C23 C24 C29 127.0(10) . . ?
C25 C24 C29 125.7(10) . . ?
C23 C24 Ti2 71.5(5) . . ?
C25 C24 Ti2 73.1(5) . . ?
C29 C24 Ti2 124.3(7) . . ?
C24 C25 C21 108.3(8) . . ?
C24 C25 C30 125.1(10) . . ?
C21 C25 C30 126.0(9) . . ?
C24 C25 Ti2 72.4(5) . . ?
C21 C25 Ti2 70.8(5) . . ?
C30 C25 Ti2 129.4(6) . . ?
C35 C31 C32 108.4(9) . . ?
C35 C31 C36 128.6(10) . . ?
C32 C31 C36 122.6(10) . . ?
C35 C31 Ti3 71.7(5) . . ?
C32 C31 Ti3 74.6(5) . . ?
C36 C31 Ti3 125.0(7) . . ?
C33 C32 C31 107.4(8) . . ?
C33 C32 C37 128.1(9) . . ?
C31 C32 C37 124.0(9) . . ?
C33 C32 Ti3 72.6(5) . . ?
C31 C32 Ti3 70.2(5) . . ?
C37 C32 Ti3 129.2(7) . . ?
C32 C33 C34 107.7(8) . . ?
C32 C33 C38 126.3(8) . . ?
C34 C33 C38 125.9(8) . . ?
C32 C33 Ti3 73.4(5) . . ?
C34 C33 Ti3 70.4(5) . . ?
C38 C33 Ti3 124.7(7) . . ?
C33 C34 C35 109.1(8) . . ?
C33 C34 C39 124.7(9) . . ?
C35 C34 C39 126.0(9) . . ?
C33 C34 Ti3 74.9(5) . . ?
C35 C34 Ti3 71.8(5) . . ?
C39 C34 Ti3 124.4(6) . . ?
C31 C35 C34 107.4(8) . . ?
C31 C35 C40 126.4(9) . . ?
C34 C35 C40 126.1(9) . . ?
C31 C35 Ti3 73.5(5) . . ?
C34 C35 Ti3 72.9(5) . . ?
C40 C35 Ti3 121.1(7) . . ?
Ti1 N1 Ti2 97.7(3) . . ?
Ti1 N1 Ti3 97.6(3) . . ?
Ti2 N1 Ti3 97.0(3) . . ?
Ti2 N12 Ti1 92.1(3) . . ?
Ti2 N12 Pt1 86.2(3) . . ?
Ti1 N12 Pt1 86.4(3) . . ?
Ti3 N13 Ti1 92.8(3) . . ?
Ti3 N13 Pt1 85.6(3) . . ?
Ti1 N13 Pt1 86.4(3) . . ?
Ti2 N23 Ti3 92.3(3) . . ?
Ti2 N23 Pt1 86.6(3) . . ?
Ti3 N23 Pt1 85.7(3) . . ?
N23 Pt1 N12 88.0(2) . . ?
N23 Pt1 N13 88.6(3) . . ?
N12 Pt1 N13 87.8(3) . . ?
N23 Pt1 I2 178.31(18) . . ?
N12 Pt1 I2 92.54(18) . . ?
N13 Pt1 I2 89.81(18) . . ?
N23 Pt1 I1 89.21(17) . . ?
N12 Pt1 I1 177.16(18) . . ?
N13 Pt1 I1 91.37(18) . . ?
I2 Pt1 I1 90.19(3) . . ?
N23 Pt1 I3 90.22(18) . . ?
N12 Pt1 I3 89.93(19) . . ?
N13 Pt1 I3 177.53(17) . . ?
I2 Pt1 I3 91.37(3) . . ?
I1 Pt1 I3 90.80(2) . . ?
N23 Pt1 Ti3 44.54(18) . . ?
N12 Pt1 Ti3 89.20(19) . . ?
N13 Pt1 Ti3 44.16(18) . . ?
I2 Pt1 Ti3 133.86(4) . . ?
I1 Pt1 Ti3 88.34(4) . . ?
I3 Pt1 Ti3 134.76(4) . . ?
N23 Pt1 Ti2 44.03(17) . . ?
N12 Pt1 Ti2 44.03(18) . . ?
N13 Pt1 Ti2 88.72(18) . . ?
I2 Pt1 Ti2 136.58(4) . . ?
I1 Pt1 Ti2 133.23(4) . . ?
I3 Pt1 Ti2 88.93(4) . . ?
Ti3 Pt1 Ti2 60.60(4) . . ?
N23 Pt1 Ti1 89.07(17) . . ?
N12 Pt1 Ti1 43.97(19) . . ?
N13 Pt1 Ti1 43.91(18) . . ?
I2 Pt1 Ti1 90.25(4) . . ?
I1 Pt1 Ti1 135.28(4) . . ?
I3 Pt1 Ti1 133.89(4) . . ?
Ti3 Pt1 Ti1 60.59(4) . . ?
Ti2 Pt1 Ti1 60.17(4) . . ?
N1 Ti1 N13 85.0(3) . . ?
N1 Ti1 N12 85.2(3) . . ?
N13 Ti1 N12 99.3(3) . . ?
N1 Ti1 C14 111.9(4) . . ?
N13 Ti1 C14 103.7(3) . . ?
N12 Ti1 C14 152.3(3) . . ?
N1 Ti1 C15 99.6(3) . . ?
N13 Ti1 C15 137.8(3) . . ?
N12 Ti1 C15 122.9(3) . . ?
C14 Ti1 C15 35.6(4) . . ?
N1 Ti1 C11 121.0(3) . . ?
N13 Ti1 C11 151.6(3) . . ?
N12 Ti1 C11 94.3(3) . . ?
C14 Ti1 C11 58.4(4) . . ?
C15 Ti1 C11 35.5(4) . . ?
N1 Ti1 C13 145.2(4) . . ?
N13 Ti1 C13 94.3(3) . . ?
N12 Ti1 C13 128.9(4) . . ?
C14 Ti1 C13 34.6(4) . . ?
C15 Ti1 C13 58.7(4) . . ?
C11 Ti1 C13 58.1(3) . . ?
N1 Ti1 C12 155.9(3) . . ?
N13 Ti1 C12 117.9(3) . . ?
N12 Ti1 C12 97.4(3) . . ?
C14 Ti1 C12 58.0(4) . . ?
C15 Ti1 C12 58.9(4) . . ?
C11 Ti1 C12 35.0(3) . . ?
C13 Ti1 C12 34.9(4) . . ?
N1 Ti1 Pt1 84.2(2) . . ?
N13 Ti1 Pt1 49.7(2) . . ?
N12 Ti1 Pt1 49.6(2) . . ?
C14 Ti1 Pt1 149.1(3) . . ?
C15 Ti1 Pt1 171.6(3) . . ?
C11 Ti1 Pt1 136.4(3) . . ?
C13 Ti1 Pt1 121.4(3) . . ?
C12 Ti1 Pt1 115.8(3) . . ?
N1 Ti1 Ti2 41.3(2) . . ?
N13 Ti1 Ti2 92.4(2) . . ?
N12 Ti1 Ti2 43.9(2) . . ?
C14 Ti1 Ti2 148.0(3) . . ?
C15 Ti1 Ti2 118.7(3) . . ?
C11 Ti1 Ti2 114.3(2) . . ?
C13 Ti1 Ti2 171.1(3) . . ?
C12 Ti1 Ti2 136.3(3) . . ?
Pt1 Ti1 Ti2 59.76(4) . . ?
N1 Ti1 Ti3 41.5(2) . . ?
N13 Ti1 Ti3 43.5(2) . . ?
N12 Ti1 Ti3 92.1(2) . . ?
C14 Ti1 Ti3 115.3(3) . . ?
C15 Ti1 Ti3 128.1(3) . . ?
C11 Ti1 Ti3 160.8(3) . . ?
C13 Ti1 Ti3 128.7(2) . . ?
C12 Ti1 Ti3 160.7(2) . . ?
Pt1 Ti1 Ti3 59.24(4) . . ?
Ti2 Ti1 Ti3 60.00(5) . . ?
N1 Ti2 N23 85.7(3) . . ?
N1 Ti2 N12 85.0(3) . . ?
N23 Ti2 N12 99.1(3) . . ?
N1 Ti2 C22 98.3(3) . . ?
N23 Ti2 C22 116.2(3) . . ?
N12 Ti2 C22 144.7(3) . . ?
N1 Ti2 C21 126.5(3) . . ?
N23 Ti2 C21 94.5(3) . . ?
N12 Ti2 C21 146.6(3) . . ?
C22 Ti2 C21 35.3(3) . . ?
N1 Ti2 C23 101.8(3) . . ?
N23 Ti2 C23 150.5(3) . . ?
N12 Ti2 C23 109.8(3) . . ?
C22 Ti2 C23 34.9(3) . . ?
C21 Ti2 C23 58.0(3) . . ?
N1 Ti2 C24 132.3(3) . . ?
N23 Ti2 C24 141.0(3) . . ?
N12 Ti2 C24 93.5(3) . . ?
C22 Ti2 C24 58.4(3) . . ?
C21 Ti2 C24 58.2(3) . . ?
C23 Ti2 C24 34.7(3) . . ?
N1 Ti2 C25 156.2(3) . . ?
N23 Ti2 C25 107.3(3) . . ?
N12 Ti2 C25 111.6(3) . . ?
C22 Ti2 C25 58.2(3) . . ?
C21 Ti2 C25 35.0(3) . . ?
C23 Ti2 C25 57.3(3) . . ?
C24 Ti2 C25 34.5(3) . . ?
N1 Ti2 Pt1 84.2(2) . . ?
N23 Ti2 Pt1 49.35(19) . . ?
N12 Ti2 Pt1 49.8(2) . . ?
C22 Ti2 Pt1 165.3(2) . . ?
C21 Ti2 Pt1 133.6(2) . . ?
C23 Ti2 Pt1 158.7(2) . . ?
C24 Ti2 Pt1 129.3(2) . . ?
C25 Ti2 Pt1 119.4(2) . . ?
N1 Ti2 Ti1 41.0(2) . . ?
N23 Ti2 Ti1 92.7(2) . . ?
N12 Ti2 Ti1 44.0(2) . . ?
C22 Ti2 Ti1 129.9(2) . . ?
C21 Ti2 Ti1 164.9(2) . . ?
C23 Ti2 Ti1 111.8(2) . . ?
C24 Ti2 Ti1 120.9(2) . . ?
C25 Ti2 Ti1 151.9(3) . . ?
Pt1 Ti2 Ti1 60.07(4) . . ?
N1 Ti2 Ti3 41.7(2) . . ?
N23 Ti2 Ti3 44.0(2) . . ?
N12 Ti2 Ti3 92.3(2) . . ?
C22 Ti2 Ti3 113.6(2) . . ?
C21 Ti2 Ti3 118.1(2) . . ?
C23 Ti2 Ti3 136.6(2) . . ?
C24 Ti2 Ti3 171.1(2) . . ?
C25 Ti2 Ti3 146.8(3) . . ?
Pt1 Ti2 Ti3 59.38(4) . . ?
Ti1 Ti2 Ti3 60.15(5) . . ?
N1 Ti3 N13 84.6(3) . . ?
N1 Ti3 N23 85.1(3) . . ?
N13 Ti3 N23 99.9(3) . . ?
N1 Ti3 C35 99.5(3) . . ?
N13 Ti3 C35 124.6(3) . . ?
N23 Ti3 C35 135.4(3) . . ?
N1 Ti3 C34 112.8(3) . . ?
N13 Ti3 C34 152.8(3) . . ?
N23 Ti3 C34 102.2(3) . . ?
C35 Ti3 C34 35.3(3) . . ?
N1 Ti3 C31 119.3(3) . . ?
N13 Ti3 C31 95.8(3) . . ?
N23 Ti3 C31 152.3(3) . . ?
C35 Ti3 C31 34.8(4) . . ?
C34 Ti3 C31 57.8(3) . . ?
N1 Ti3 C33 146.7(3) . . ?
N13 Ti3 C33 127.9(3) . . ?
N23 Ti3 C33 94.7(3) . . ?
C35 Ti3 C33 58.3(3) . . ?
C34 Ti3 C33 34.7(3) . . ?
C31 Ti3 C33 57.8(3) . . ?
N1 Ti3 C32 154.4(3) . . ?
N13 Ti3 C32 97.9(3) . . ?
N23 Ti3 C32 119.2(3) . . ?
C35 Ti3 C32 58.2(3) . . ?
C34 Ti3 C32 57.3(3) . . ?
C31 Ti3 C32 35.2(3) . . ?
C33 Ti3 C32 34.0(3) . . ?
N1 Ti3 Pt1 84.5(2) . . ?
N13 Ti3 Pt1 50.3(2) . . ?
N23 Ti3 Pt1 49.71(19) . . ?
C35 Ti3 Pt1 173.5(2) . . ?
C34 Ti3 Pt1 147.2(2) . . ?
C31 Ti3 Pt1 138.7(3) . . ?
C33 Ti3 Pt1 120.3(2) . . ?
C32 Ti3 Pt1 116.7(2) . . ?
N1 Ti3 Ti2 41.3(2) . . ?
N13 Ti3 Ti2 92.4(2) . . ?
N23 Ti3 Ti2 43.76(19) . . ?
C35 Ti3 Ti2 126.2(2) . . ?
C34 Ti3 Ti2 114.5(2) . . ?
C31 Ti3 Ti2 158.0(3) . . ?
C33 Ti3 Ti2 129.6(2) . . ?
C32 Ti3 Ti2 161.8(3) . . ?
Pt1 Ti3 Ti2 60.02(4) . . ?
N1 Ti3 Ti1 40.9(2) . . ?
N13 Ti3 Ti1 43.7(2) . . ?
N23 Ti3 Ti1 92.3(2) . . ?
C35 Ti3 Ti1 119.9(2) . . ?
C34 Ti3 Ti1 149.2(2) . . ?
C31 Ti3 Ti1 114.7(2) . . ?
C33 Ti3 Ti1 170.2(2) . . ?
C32 Ti3 Ti1 136.2(3) . . ?
Pt1 Ti3 Ti1 60.17(4) . . ?
Ti2 Ti3 Ti1 59.84(5) . . ?
C45 C41 C42 107.9(8) . . ?
C45 C41 C46 125.9(9) . . ?
C42 C41 C46 125.6(9) . . ?
C45 C41 Ti4 73.4(5) . . ?
C42 C41 Ti4 71.2(5) . . ?
C46 C41 Ti4 127.3(6) . . ?
C41 C42 C43 107.5(8) . . ?
C41 C42 C47 128.5(9) . . ?
C43 C42 C47 123.8(9) . . ?
C41 C42 Ti4 73.8(5) . . ?
C43 C42 Ti4 71.9(5) . . ?
C47 C42 Ti4 123.8(6) . . ?
C44 C43 C42 108.2(8) . . ?
C44 C43 C48 129.4(9) . . ?
C42 C43 C48 122.2(9) . . ?
C44 C43 Ti4 73.0(5) . . ?
C42 C43 Ti4 72.5(5) . . ?
C48 C43 Ti4 123.7(6) . . ?
C45 C44 C43 108.1(9) . . ?
C45 C44 C49 125.4(10) . . ?
C43 C44 C49 126.2(10) . . ?
C45 C44 Ti4 74.5(5) . . ?
C43 C44 Ti4 71.8(5) . . ?
C49 C44 Ti4 124.5(7) . . ?
C44 C45 C41 108.2(8) . . ?
C44 C45 C50 127.5(10) . . ?
C41 C45 C50 123.8(9) . . ?
C44 C45 Ti4 70.9(5) . . ?
C41 C45 Ti4 71.9(5) . . ?
C50 C45 Ti4 129.5(7) . . ?
C55 C51 C52 106.8(9) . . ?
C55 C51 C56 125.9(11) . . ?
C52 C51 C56 127.2(10) . . ?
C55 C51 Ti5 72.7(6) . . ?
C52 C51 Ti5 73.0(5) . . ?
C56 C51 Ti5 121.5(7) . . ?
C53 C52 C51 108.1(9) . . ?
C53 C52 C57 125.3(10) . . ?
C51 C52 C57 126.1(10) . . ?
C53 C52 Ti5 74.5(5) . . ?
C51 C52 Ti5 71.3(5) . . ?
C57 C52 Ti5 126.0(7) . . ?
C54 C53 C52 107.8(9) . . ?
C54 C53 C58 127.7(10) . . ?
C52 C53 C58 124.3(10) . . ?
C54 C53 Ti5 72.4(5) . . ?
C52 C53 Ti5 71.1(5) . . ?
C58 C53 Ti5 126.8(7) . . ?
C55 C54 C53 108.9(9) . . ?
C55 C54 C59 125.2(11) . . ?
C53 C54 C59 125.7(11) . . ?
C55 C54 Ti5 71.0(6) . . ?
C53 C54 Ti5 73.5(5) . . ?
C59 C54 Ti5 125.4(7) . . ?
C54 C55 C51 108.4(9) . . ?
C54 C55 C60 125.3(11) . . ?
C51 C55 C60 126.1(11) . . ?
C54 C55 Ti5 74.5(6) . . ?
C51 C55 Ti5 72.3(6) . . ?
C60 C55 Ti5 123.3(7) . . ?
C62 C61 C65 108.1(8) . . ?
C62 C61 C67 129.0(9) . . ?
C65 C61 C67 122.8(9) . . ?
C62 C61 Ti6 72.7(5) . . ?
C65 C61 Ti6 70.7(5) . . ?
C67 C61 Ti6 126.2(6) . . ?
C63 C62 C61 109.6(9) . . ?
C63 C62 C68 124.8(10) . . ?
C61 C62 C68 125.3(10) . . ?
C63 C62 Ti6 70.7(6) . . ?
C61 C62 Ti6 73.4(5) . . ?
C68 C62 Ti6 126.9(7) . . ?
C62 C63 C64 106.1(9) . . ?
C62 C63 C69 128.0(12) . . ?
C64 C63 C69 125.3(11) . . ?
C62 C63 Ti6 75.1(6) . . ?
C64 C63 Ti6 71.2(5) . . ?
C69 C63 Ti6 125.4(7) . . ?
C65 C64 C63 108.1(8) . . ?
C65 C64 C70 127.1(11) . . ?
C63 C64 C70 124.7(11) . . ?
C65 C64 Ti6 73.8(5) . . ?
C63 C64 Ti6 72.3(5) . . ?
C70 C64 Ti6 122.1(7) . . ?
C64 C65 C61 108.0(9) . . ?
C64 C65 C66 128.8(9) . . ?
C61 C65 C66 122.9(9) . . ?
C64 C65 Ti6 71.7(5) . . ?
C61 C65 Ti6 74.6(5) . . ?
C66 C65 Ti6 124.8(7) . . ?
Ti6 N2 Ti4 97.7(3) . . ?
Ti6 N2 Ti5 97.3(3) . . ?
Ti4 N2 Ti5 97.2(3) . . ?
Ti4 N45 Ti5 92.8(3) . . ?
Ti4 N45 Pt2 87.1(3) . . ?
Ti5 N45 Pt2 86.1(3) . . ?
Ti6 N46 Ti4 93.0(3) . . ?
Ti6 N46 Pt2 86.9(3) . . ?
Ti4 N46 Pt2 87.2(3) . . ?
Ti5 N56 Ti6 93.0(3) . . ?
Ti5 N56 Pt2 86.1(3) . . ?
Ti6 N56 Pt2 86.1(3) . . ?
N46 Pt2 N45 87.2(3) . . ?
N46 Pt2 N56 87.5(3) . . ?
N45 Pt2 N56 87.7(3) . . ?
N46 Pt2 I6 89.65(19) . . ?
N45 Pt2 I6 92.76(18) . . ?
N56 Pt2 I6 177.06(19) . . ?
N46 Pt2 I5 177.28(19) . . ?
N45 Pt2 I5 90.09(17) . . ?
N56 Pt2 I5 91.95(19) . . ?
I6 Pt2 I5 90.96(3) . . ?
N46 Pt2 I4 92.72(19) . . ?
N45 Pt2 I4 177.95(19) . . ?
N56 Pt2 I4 90.25(18) . . ?
I6 Pt2 I4 89.29(3) . . ?
I5 Pt2 I4 89.94(3) . . ?
N46 Pt2 Ti5 88.4(2) . . ?
N45 Pt2 Ti5 44.04(18) . . ?
N56 Pt2 Ti5 43.74(18) . . ?
I6 Pt2 Ti5 136.80(4) . . ?
I5 Pt2 Ti5 89.30(4) . . ?
I4 Pt2 Ti5 133.91(4) . . ?
N46 Pt2 Ti6 43.72(19) . . ?
N45 Pt2 Ti6 88.50(17) . . ?
N56 Pt2 Ti6 43.82(19) . . ?
I6 Pt2 Ti6 133.27(4) . . ?
I5 Pt2 Ti6 135.77(4) . . ?
I4 Pt2 Ti6 90.06(4) . . ?
Ti5 Pt2 Ti6 60.41(4) . . ?
N46 Pt2 Ti4 43.80(19) . . ?
N45 Pt2 Ti4 43.49(17) . . ?
N56 Pt2 Ti4 88.33(18) . . ?
I6 Pt2 Ti4 90.01(4) . . ?
I5 Pt2 Ti4 133.55(4) . . ?
I4 Pt2 Ti4 136.51(4) . . ?
Ti5 Pt2 Ti4 60.25(4) . . ?
Ti6 Pt2 Ti4 60.28(4) . . ?
N2 Ti4 N45 85.1(3) . . ?
N2 Ti4 N46 84.3(3) . . ?
N45 Ti4 N46 98.3(3) . . ?
N2 Ti4 C43 103.7(3) . . ?
N45 Ti4 C43 152.1(3) . . ?
N46 Ti4 C43 108.8(3) . . ?
N2 Ti4 C42 98.8(3) . . ?
N45 Ti4 C42 117.6(3) . . ?
N46 Ti4 C42 144.1(3) . . ?
C43 Ti4 C42 35.5(3) . . ?
N2 Ti4 C44 135.4(3) . . ?
N45 Ti4 C44 138.8(3) . . ?
N46 Ti4 C44 94.1(3) . . ?
C43 Ti4 C44 35.2(3) . . ?
C42 Ti4 C44 58.8(3) . . ?
N2 Ti4 C41 125.7(3) . . ?
N45 Ti4 C41 94.8(3) . . ?
N46 Ti4 C41 148.2(3) . . ?
C43 Ti4 C41 58.4(3) . . ?
C42 Ti4 C41 35.1(3) . . ?
C44 Ti4 C41 58.1(3) . . ?
N2 Ti4 C45 156.9(3) . . ?
N45 Ti4 C45 105.4(3) . . ?
N46 Ti4 C45 113.6(3) . . ?
C43 Ti4 C45 57.9(3) . . ?
C42 Ti4 C45 58.1(3) . . ?
C44 Ti4 C45 34.6(3) . . ?
C41 Ti4 C45 34.7(3) . . ?
N2 Ti4 Ti5 41.5(2) . . ?
N45 Ti4 Ti5 43.7(2) . . ?
N46 Ti4 Ti5 91.4(2) . . ?
C43 Ti4 Ti5 138.8(3) . . ?
C42 Ti4 Ti5 114.7(2) . . ?
C44 Ti4 Ti5 173.3(3) . . ?
C41 Ti4 Ti5 117.6(2) . . ?
C45 Ti4 Ti5 144.6(2) . . ?
N2 Ti4 Pt2 84.0(2) . . ?
N45 Ti4 Pt2 49.4(2) . . ?
N46 Ti4 Pt2 48.96(19) . . ?
C43 Ti4 Pt2 156.4(2) . . ?
C42 Ti4 Pt2 166.6(2) . . ?
C44 Ti4 Pt2 127.2(3) . . ?
C41 Ti4 Pt2 134.3(2) . . ?
C45 Ti4 Pt2 118.6(2) . . ?
Ti5 Ti4 Pt2 59.46(4) . . ?
N2 Ti4 Ti6 41.0(2) . . ?
N45 Ti4 Ti6 92.0(2) . . ?
N46 Ti4 Ti6 43.3(2) . . ?
C43 Ti4 Ti6 112.2(2) . . ?
C42 Ti4 Ti6 129.9(2) . . ?
C44 Ti4 Ti6 122.6(3) . . ?
C41 Ti4 Ti6 164.4(2) . . ?
C45 Ti4 Ti6 153.9(2) . . ?
Ti5 Ti4 Ti6 59.89(5) . . ?
Pt2 Ti4 Ti6 59.53(4) . . ?
N2 Ti5 N56 84.8(3) . . ?
N2 Ti5 N45 84.9(3) . . ?
N56 Ti5 N45 100.0(3) . . ?
N2 Ti5 C51 97.2(3) . . ?
N56 Ti5 C51 127.6(4) . . ?
N45 Ti5 C51 132.4(3) . . ?
N2 Ti5 C55 112.5(4) . . ?
N56 Ti5 C55 154.3(3) . . ?
N45 Ti5 C55 100.5(3) . . ?
C51 Ti5 C55 35.1(4) . . ?
N2 Ti5 C52 116.5(3) . . ?
N56 Ti5 C52 97.5(3) . . ?
N45 Ti5 C52 153.6(3) . . ?
C51 Ti5 C52 35.6(4) . . ?
C55 Ti5 C52 58.2(4) . . ?
N2 Ti5 C54 146.7(3) . . ?
N56 Ti5 C54 127.2(4) . . ?
N45 Ti5 C54 96.5(3) . . ?
C51 Ti5 C54 57.8(4) . . ?
C55 Ti5 C54 34.5(4) . . ?
C52 Ti5 C54 57.1(3) . . ?
N2 Ti5 C53 150.8(3) . . ?
N56 Ti5 C53 98.0(3) . . ?
N45 Ti5 C53 122.8(3) . . ?
C51 Ti5 C53 58.1(3) . . ?
C55 Ti5 C53 57.5(4) . . ?
C52 Ti5 C53 34.4(3) . . ?
C54 Ti5 C53 34.1(4) . . ?
N2 Ti5 Pt2 84.6(2) . . ?
N56 Ti5 Pt2 50.2(2) . . ?
N45 Ti5 Pt2 49.9(2) . . ?
C51 Ti5 Pt2 177.1(3) . . ?
C55 Ti5 Pt2 145.9(3) . . ?
C52 Ti5 Pt2 141.5(3) . . ?
C54 Ti5 Pt2 121.4(3) . . ?
C53 Ti5 Pt2 119.5(2) . . ?
N2 Ti5 Ti6 41.2(2) . . ?
N56 Ti5 Ti6 43.6(2) . . ?
N45 Ti5 Ti6 92.1(2) . . ?
C51 Ti5 Ti6 120.3(3) . . ?
C55 Ti5 Ti6 149.9(3) . . ?
C52 Ti5 Ti6 114.1(2) . . ?
C54 Ti5 Ti6 168.8(3) . . ?
C53 Ti5 Ti6 134.8(3) . . ?
Pt2 Ti5 Ti6 59.89(4) . . ?
N2 Ti5 Ti4 41.4(2) . . ?
N56 Ti5 Ti4 92.8(2) . . ?
N45 Ti5 Ti4 43.51(19) . . ?
C51 Ti5 Ti4 122.5(3) . . ?
C55 Ti5 Ti4 112.8(3) . . ?
C52 Ti5 Ti4 154.6(3) . . ?
C54 Ti5 Ti4 130.9(3) . . ?
C53 Ti5 Ti4 164.3(2) . . ?
Pt2 Ti5 Ti4 60.29(4) . . ?
Ti6 Ti5 Ti4 60.13(5) . . ?
N2 Ti6 N46 85.0(3) . . ?
N2 Ti6 N56 84.9(3) . . ?
N46 Ti6 N56 99.3(3) . . ?
N2 Ti6 C64 100.7(3) . . ?
N46 Ti6 C64 125.4(4) . . ?
N56 Ti6 C64 135.1(4) . . ?
N2 Ti6 C63 116.1(4) . . ?
N46 Ti6 C63 151.6(3) . . ?
N56 Ti6 C63 101.2(4) . . ?
C64 Ti6 C63 36.5(4) . . ?
N2 Ti6 C65 117.9(3) . . ?
N46 Ti6 C65 95.2(3) . . ?
N56 Ti6 C65 154.0(3) . . ?
C64 Ti6 C65 34.5(3) . . ?
C63 Ti6 C65 58.9(4) . . ?
N2 Ti6 C62 150.2(3) . . ?
N46 Ti6 C62 123.8(3) . . ?
N56 Ti6 C62 96.7(3) . . ?
C64 Ti6 C62 57.8(3) . . ?
C63 Ti6 C62 34.2(4) . . ?
C65 Ti6 C62 57.4(3) . . ?
N2 Ti6 C61 152.5(3) . . ?
N46 Ti6 C61 94.9(3) . . ?
N56 Ti6 C61 122.0(3) . . ?
C64 Ti6 C61 57.4(3) . . ?
C63 Ti6 C61 57.5(3) . . ?
C65 Ti6 C61 34.7(3) . . ?
C62 Ti6 C61 33.9(3) . . ?
N2 Ti6 Pt2 84.6(2) . . ?
N46 Ti6 Pt2 49.37(19) . . ?
N56 Ti6 Pt2 50.1(2) . . ?
C64 Ti6 Pt2 172.6(3) . . ?
C63 Ti6 Pt2 144.8(3) . . ?
C65 Ti6 Pt2 138.1(2) . . ?
C62 Ti6 Pt2 119.1(2) . . ?
C61 Ti6 Pt2 115.9(2) . . ?
N2 Ti6 Ti5 41.5(2) . . ?
N46 Ti6 Ti5 91.8(2) . . ?
N56 Ti6 Ti5 43.4(2) . . ?
C64 Ti6 Ti5 127.6(2) . . ?
C63 Ti6 Ti5 116.6(3) . . ?
C65 Ti6 Ti5 157.5(2) . . ?
C62 Ti6 Ti5 133.1(2) . . ?
C61 Ti6 Ti5 165.0(2) . . ?
Pt2 Ti6 Ti5 59.71(4) . . ?
N2 Ti6 Ti4 41.2(2) . . ?
N46 Ti6 Ti4 43.7(2) . . ?
N56 Ti6 Ti4 92.5(2) . . ?
C64 Ti6 Ti4 120.9(3) . . ?
C63 Ti6 Ti4 152.7(3) . . ?
C65 Ti6 Ti4 112.7(2) . . ?
C62 Ti6 Ti4 166.0(3) . . ?
C61 Ti6 Ti4 132.3(2) . . ?
Pt2 Ti6 Ti4 60.18(4) . . ?
Ti5 Ti6 Ti4 59.98(5) . . ?
I10 I11 I12 178.43(4) . . ?
I15 I16 I15 180.000(19) . 2_755 ?
I17 I18 I17 180.00(3) . 2_565 ?
C101 C100 C105 119.5(14) . . ?
C102 C101 C100 119.0(15) . . ?
C101 C102 C103 120.9(14) . . ?
C102 C103 C104 121.4(14) . . ?
C103 C104 C105 116.7(14) . . ?
C104 C105 C100 122.3(14) . . ?
C111 C110 C115 121.0(16) . . ?
C110 C111 C112 119.1(14) . . ?
C111 C112 C113 123.2(14) . . ?
C114 C113 C112 114.0(14) . . ?
C115 C114 C113 125.3(15) . . ?
C110 C115 C114 117.4(16) . . ?
C131 C130 C135 121.6(18) . . ?
C132 C131 C130 119.3(18) . . ?
C131 C132 C133 119.5(18) . . ?
C134 C133 C132 121.0(17) . . ?
C133 C134 C135 119.3(17) . . ?
C130 C135 C134 119.0(18) . . ?
C145 C140 C141 120.2(14) . . ?
C140 C141 C142 119.0(14) . . ?
C141 C142 C143 120.5(17) . . ?
C144 C143 C142 119.8(18) . . ?
C145 C144 C143 119.1(17) . . ?
C140 C145 C144 121.3(15) . . ?
C155 C150 C151 123.3(15) . . ?
C150 C151 C152 117.1(16) . . ?
C151 C152 C153 119.0(16) . . ?
C154 C153 C152 123.3(16) . . ?
C155 C154 C153 117.2(15) . . ?
C154 C155 C150 119.9(14) . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 337 134 ' '
2 0.500 0.500 0.500 200 68 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
This compound crystallized with six and a half molecules of benzene, which 
were found in the Fourier map, but it was not possible to get a chemically 
sensible model for one and a half of them, so the Squeeze procedure was 
employed to remove their contribution to the structure factors.
;





# END of CIF
_exptl_crystal_recrystallization_method 
'Slow diffusion of benzene solutions of the starting materials'
_chemical_compound_source        'synthesis as described'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_refine_special_details          SQUEEZE
