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

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

data_kon15-4-7a
_database_code_depnum_ccdc_archive 'CCDC 1518488'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H68 Cl8 N10 O P4 Ti'
_chemical_formula_weight         1929.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3971(7)
_cell_length_b                   14.8799(8)
_cell_length_c                   15.0231(9)
_cell_angle_alpha                63.130(6)
_cell_angle_beta                 77.450(8)
_cell_angle_gamma                78.459(8)
_cell_volume                     2203.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      32

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.888
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32780
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         36.750
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measured_fraction_theta_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             8464
_reflns_number_gt                7252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+7.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8464
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ti1 Ti 0.99856(11) 0.51832(9) 0.45505(9) 0.0208(2) Uani 0.5 1 d . . P . .
O1 O 0.9819(4) 0.5690(4) 0.3353(4) 0.0282(10) Uani 0.5 1 d . . P . .
P1 P 0.94688(8) 0.23229(6) 0.06583(6) 0.02127(19) Uani 1 1 d . . . . .
P2 P 1.20954(8) 0.20337(6) -0.00987(6) 0.02086(18) Uani 1 1 d . . . . .
N1 N 1.1591(3) 0.4296(2) 0.4657(2) 0.0251(6) Uani 1 1 d . . . . .
N2 N 0.9188(3) 0.3827(2) 0.5286(2) 0.0261(6) Uani 1 1 d . . . . .
N3 N 0.7093(3) 0.4394(2) 0.5777(2) 0.0270(6) Uani 1 1 d . . . . .
N4 N 1.0916(3) 0.2681(2) 0.4986(2) 0.0256(6) Uani 1 1 d . . . . .
N5 N 1.0673(3) 0.2289(2) -0.0098(2) 0.0249(6) Uani 1 1 d . . . . .
Cl1 Cl 0.54958(8) 0.06757(7) 0.65773(7) 0.0340(2) Uani 1 1 d . . . . .
Cl2 Cl 0.80088(9) -0.03927(6) 0.59150(7) 0.0340(2) Uani 1 1 d . . . . .
Cl3 Cl 1.70477(9) 0.30587(8) 0.33683(8) 0.0394(2) Uani 1 1 d . . . . .
Cl4 Cl 1.57767(8) 0.11341(7) 0.39584(7) 0.0345(2) Uani 1 1 d . . . . .
C1 C 0.7312(3) 0.5328(3) 0.5650(2) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.7957(3) 0.3742(3) 0.5602(2) 0.0273(7) Uani 1 1 d . . . . .
C3 C 0.7727(3) 0.2736(3) 0.5744(2) 0.0275(7) Uani 1 1 d . . . . .
C4 C 0.6693(3) 0.2270(3) 0.6053(3) 0.0293(8) Uani 1 1 d . . . . .
H4 H 0.5933 0.2608 0.6209 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6782(3) 0.1290(3) 0.6132(3) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.7909(3) 0.0814(2) 0.5866(3) 0.0282(7) Uani 1 1 d . . . . .
C7 C 0.8951(3) 0.1275(3) 0.5567(3) 0.0280(7) Uani 1 1 d . . . . .
H7 H 0.9710 0.0940 0.5403 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8859(3) 0.2245(3) 0.5511(2) 0.0277(7) Uani 1 1 d . . . . .
C9 C 0.9774(3) 0.2925(2) 0.5232(2) 0.0253(7) Uani 1 1 d . . . . .
C10 C 1.1772(3) 0.3319(3) 0.4719(2) 0.0259(7) Uani 1 1 d . . . . .
C11 C 1.3025(3) 0.3076(3) 0.4437(2) 0.0264(7) Uani 1 1 d . . . . .
C12 C 1.3608(3) 0.3938(3) 0.4194(2) 0.0271(7) Uani 1 1 d . . . . .
C13 C 1.4859(3) 0.3923(3) 0.3874(3) 0.0290(7) Uani 1 1 d . . . . .
H13 H 1.5257 0.4492 0.3716 0.035 Uiso 1 1 calc R U . . .
C14 C 1.5498(3) 0.3074(3) 0.3794(3) 0.0302(8) Uani 1 1 d . . . . .
C15 C 1.4918(3) 0.2205(3) 0.4057(3) 0.0292(8) Uani 1 1 d . . . . .
C16 C 1.3701(3) 0.2196(3) 0.4377(2) 0.0273(7) Uani 1 1 d . . . . .
H16 H 1.3321 0.1613 0.4554 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9025(3) 0.1073(2) 0.1471(2) 0.0252(7) Uani 1 1 d . . . . .
C18 C 0.9269(4) 0.0368(3) 0.1069(3) 0.0343(8) Uani 1 1 d . . . . .
H18 H 0.9627 0.0561 0.0385 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8992(4) -0.0621(3) 0.1663(3) 0.0376(9) Uani 1 1 d . . . . .
H19 H 0.9165 -0.1103 0.1386 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8465(4) -0.0902(3) 0.2657(3) 0.0368(9) Uani 1 1 d . . . . .
H20 H 0.8282 -0.1578 0.3064 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8204(4) -0.0200(3) 0.3058(3) 0.0399(9) Uani 1 1 d . . . . .
H21 H 0.7838 -0.0395 0.3741 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8475(4) 0.0793(3) 0.2466(3) 0.0335(8) Uani 1 1 d . . . . .
H22 H 0.8285 0.1276 0.2741 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8272(3) 0.3036(2) -0.0098(3) 0.0251(7) Uani 1 1 d . . . . .
C24 C 0.7078(3) 0.3081(3) 0.0372(3) 0.0310(8) Uani 1 1 d . . . . .
H24 H 0.6894 0.2745 0.1085 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6160(3) 0.3620(3) -0.0209(3) 0.0343(8) Uani 1 1 d . . . . .
H25 H 0.5345 0.3655 0.0109 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6425(4) 0.4106(3) -0.1246(3) 0.0334(8) Uani 1 1 d . . . . .
H26 H 0.5792 0.4472 -0.1639 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7610(4) 0.4061(3) -0.1717(3) 0.0325(8) Uani 1 1 d . . . . .
H27 H 0.7789 0.4393 -0.2431 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8535(3) 0.3528(3) -0.1140(3) 0.0280(7) Uani 1 1 d . . . . .
H28 H 0.9349 0.3501 -0.1460 0.034 Uiso 1 1 calc R U . . .
C29 C 0.9572(3) 0.2929(2) 0.1439(2) 0.0241(7) Uani 1 1 d . . . . .
C30 C 0.9195(3) 0.3963(3) 0.1131(3) 0.0278(7) Uani 1 1 d . . . . .
H30 H 0.8812 0.4335 0.0545 0.033 Uiso 1 1 calc R U . . .
C31 C 0.9384(4) 0.4449(3) 0.1686(3) 0.0324(8) Uani 1 1 d . . . . .
H31 H 0.9132 0.5154 0.1477 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9937(3) 0.3903(3) 0.2539(3) 0.0311(8) Uani 1 1 d . . . . .
H32 H 1.0053 0.4231 0.2923 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0325(3) 0.2878(3) 0.2838(3) 0.0293(8) Uani 1 1 d . . . . .
H33 H 1.0717 0.2509 0.3420 0.035 Uiso 1 1 calc R U . . .
C34 C 1.0142(3) 0.2392(3) 0.2293(2) 0.0264(7) Uani 1 1 d . . . . .
H34 H 1.0407 0.1689 0.2501 0.032 Uiso 1 1 calc R U . . .
C35 C 1.2678(3) 0.2447(2) 0.0660(2) 0.0232(7) Uani 1 1 d . . . . .
C36 C 1.2408(3) 0.3481(3) 0.0446(3) 0.0272(7) Uani 1 1 d . . . . .
H36 H 1.1961 0.3925 -0.0087 0.033 Uiso 1 1 calc R U . . .
C37 C 1.2797(3) 0.3849(3) 0.1013(3) 0.0304(8) Uani 1 1 d . . . . .
H37 H 1.2613 0.4549 0.0868 0.036 Uiso 1 1 calc R U . . .
C38 C 1.3449(3) 0.3213(3) 0.1789(3) 0.0302(8) Uani 1 1 d . . . . .
H38 H 1.3703 0.3472 0.2181 0.036 Uiso 1 1 calc R U . . .
C39 C 1.3733(3) 0.2189(3) 0.1995(3) 0.0311(8) Uani 1 1 d . . . . .
H39 H 1.4191 0.1749 0.2522 0.037 Uiso 1 1 calc R U . . .
C40 C 1.3344(3) 0.1812(3) 0.1428(3) 0.0267(7) Uani 1 1 d . . . . .
H40 H 1.3537 0.1113 0.1570 0.032 Uiso 1 1 calc R U . . .
C41 C 1.2820(3) 0.2708(2) -0.1365(2) 0.0251(7) Uani 1 1 d . . . . .
C42 C 1.2194(4) 0.3033(3) -0.2167(3) 0.0325(8) Uani 1 1 d . . . . .
H42 H 1.1374 0.2913 -0.2052 0.039 Uiso 1 1 calc R U . . .
C43 C 1.2769(4) 0.3536(3) -0.3146(3) 0.0410(10) Uani 1 1 d . . . . .
H43 H 1.2346 0.3754 -0.3701 0.049 Uiso 1 1 calc R U . . .
C44 C 1.3952(4) 0.3719(3) -0.3309(3) 0.0409(10) Uani 1 1 d . . . . .
H44 H 1.4338 0.4070 -0.3979 0.049 Uiso 1 1 calc R U . . .
C45 C 1.4579(4) 0.3399(3) -0.2516(3) 0.0382(9) Uani 1 1 d . . . . .
H45 H 1.5396 0.3526 -0.2635 0.046 Uiso 1 1 calc R U . . .
C46 C 1.4014(3) 0.2886(3) -0.1534(3) 0.0311(8) Uani 1 1 d . . . . .
H46 H 1.4445 0.2660 -0.0981 0.037 Uiso 1 1 calc R U . . .
C47 C 1.2579(3) 0.0695(2) 0.0288(3) 0.0263(7) Uani 1 1 d . . . . .
C48 C 1.2112(4) 0.0009(3) 0.1244(3) 0.0341(8) Uani 1 1 d . . . . .
H48 H 1.1617 0.0251 0.1706 0.041 Uiso 1 1 calc R U . . .
C49 C 1.2372(4) -0.1025(3) 0.1520(3) 0.0426(10) Uani 1 1 d . . . . .
H49 H 1.2056 -0.1493 0.2171 0.051 Uiso 1 1 calc R U . . .
C50 C 1.3087(4) -0.1373(3) 0.0849(4) 0.0447(11) Uani 1 1 d . . . . .
H50 H 1.3245 -0.2081 0.1034 0.054 Uiso 1 1 calc R U . . .
C51 C 1.3580(4) -0.0703(3) -0.0088(4) 0.0496(12) Uani 1 1 d . . . . .
H51 H 1.4094 -0.0954 -0.0536 0.059 Uiso 1 1 calc R U . . .
C52 C 1.3324(4) 0.0342(3) -0.0383(3) 0.0375(9) Uani 1 1 d . . . . .
H52 H 1.3653 0.0805 -0.1031 0.045 Uiso 1 1 calc R U . . .


_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
Ti1 Ti1 1.212(2) 2_766 ?
Ti1 O1 1.646(5) . ?
Ti1 N1 2.021(3) . ?
Ti1 N2 2.024(3) 2_766 ?
Ti1 N2 2.098(3) . ?
Ti1 N1 2.143(3) 2_766 ?
P1 N5 1.589(3) . ?
P1 C29 1.805(3) . ?
P1 C17 1.806(4) . ?
P1 C23 1.812(3) . ?
P2 N5 1.589(3) . ?
P2 C41 1.797(3) . ?
P2 C35 1.801(3) . ?
P2 C47 1.806(3) . ?
N1 C1 1.374(5) 2_766 ?
N1 C10 1.389(4) . ?
N1 Ti1 2.143(3) 2_766 ?
N2 C2 1.392(5) . ?
N2 C9 1.404(4) . ?
N2 Ti1 2.024(3) 2_766 ?
N3 C2 1.309(4) . ?
N3 C1 1.381(4) . ?
N4 C9 1.298(5) . ?
N4 C10 1.368(5) . ?
Cl1 C5 1.728(4) . ?
Cl2 C6 1.745(3) . ?
Cl3 C14 1.743(4) . ?
Cl4 C15 1.745(3) . ?
C1 N1 1.374(5) 2_766 ?
C1 C12 1.420(5) 2_766 ?
C2 C3 1.483(5) . ?
C3 C4 1.373(5) . ?
C3 C8 1.407(5) . ?
C4 C5 1.393(5) . ?
C5 C6 1.408(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.461(5) . ?
C10 C11 1.421(5) . ?
C11 C16 1.410(4) . ?
C11 C12 1.427(5) . ?
C12 C13 1.401(5) . ?
C12 C1 1.420(5) 2_766 ?
C13 C14 1.368(5) . ?
C14 C15 1.426(5) . ?
C15 C16 1.366(5) . ?
C17 C18 1.388(5) . ?
C17 C22 1.390(5) . ?
C18 C19 1.392(5) . ?
C19 C20 1.383(6) . ?
C20 C21 1.382(5) . ?
C21 C22 1.395(5) . ?
C23 C28 1.388(5) . ?
C23 C24 1.394(5) . ?
C24 C25 1.389(5) . ?
C25 C26 1.380(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.390(5) . ?
C29 C34 1.391(5) . ?
C29 C30 1.394(4) . ?
C30 C31 1.398(5) . ?
C31 C32 1.380(5) . ?
C32 C33 1.385(5) . ?
C33 C34 1.382(5) . ?
C35 C40 1.382(5) . ?
C35 C36 1.403(4) . ?
C36 C37 1.381(5) . ?
C37 C38 1.380(5) . ?
C38 C39 1.394(5) . ?
C39 C40 1.390(5) . ?
C41 C42 1.381(5) . ?
C41 C46 1.385(5) . ?
C42 C43 1.391(5) . ?
C43 C44 1.376(6) . ?
C44 C45 1.371(6) . ?
C45 C46 1.393(5) . ?
C47 C52 1.394(5) . ?
C47 C48 1.395(5) . ?
C48 C49 1.386(5) . ?
C49 C50 1.376(7) . ?
C50 C51 1.380(7) . ?
C51 C52 1.397(5) . ?

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
Ti1 Ti1 O1 175.1(2) 2_766 . ?
Ti1 Ti1 N1 78.69(12) 2_766 . ?
O1 Ti1 N1 105.68(18) . . ?
Ti1 Ti1 N2 76.25(13) 2_766 2_766 ?
O1 Ti1 N2 106.0(2) . 2_766 ?
N1 Ti1 N2 87.23(12) . 2_766 ?
Ti1 Ti1 N2 69.61(13) 2_766 . ?
O1 Ti1 N2 108.0(2) . . ?
N1 Ti1 N2 86.18(12) . . ?
N2 Ti1 N2 145.86(8) 2_766 . ?
Ti1 Ti1 N1 67.64(12) 2_766 2_766 ?
O1 Ti1 N1 107.97(18) . 2_766 ?
N1 Ti1 N1 146.33(7) . 2_766 ?
N2 Ti1 N1 84.91(12) 2_766 2_766 ?
N2 Ti1 N1 82.29(12) . 2_766 ?
N5 P1 C29 113.41(16) . . ?
N5 P1 C17 112.07(15) . . ?
C29 P1 C17 108.32(15) . . ?
N5 P1 C23 107.20(15) . . ?
C29 P1 C23 108.44(14) . . ?
C17 P1 C23 107.17(16) . . ?
N5 P2 C41 107.90(15) . . ?
N5 P2 C35 114.70(14) . . ?
C41 P2 C35 105.20(16) . . ?
N5 P2 C47 111.83(16) . . ?
C41 P2 C47 108.22(16) . . ?
C35 P2 C47 108.61(15) . . ?
C1 N1 C10 108.6(3) 2_766 . ?
C1 N1 Ti1 123.3(2) 2_766 . ?
C10 N1 Ti1 124.9(2) . . ?
C1 N1 Ti1 125.9(2) 2_766 2_766 ?
C10 N1 Ti1 121.7(2) . 2_766 ?
Ti1 N1 Ti1 33.67(7) . 2_766 ?
C2 N2 C9 109.0(3) . . ?
C2 N2 Ti1 122.2(2) . 2_766 ?
C9 N2 Ti1 124.5(2) . 2_766 ?
C2 N2 Ti1 126.0(2) . . ?
C9 N2 Ti1 122.1(2) . . ?
Ti1 N2 Ti1 34.13(8) 2_766 . ?
C2 N3 C1 122.2(3) . . ?
C9 N4 C10 122.9(3) . . ?
P2 N5 P1 139.46(18) . . ?
N1 C1 N3 126.9(3) 2_766 . ?
N1 C1 C12 109.5(3) 2_766 2_766 ?
N3 C1 C12 123.5(3) . 2_766 ?
N3 C2 N2 129.0(3) . . ?
N3 C2 C3 122.3(3) . . ?
N2 C2 C3 108.6(3) . . ?
C4 C3 C8 121.4(3) . . ?
C4 C3 C2 132.5(3) . . ?
C8 C3 C2 106.2(3) . . ?
C3 C4 C5 118.6(3) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 Cl1 118.8(3) . . ?
C6 C5 Cl1 121.3(3) . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 Cl2 118.4(3) . . ?
C5 C6 Cl2 119.8(3) . . ?
C6 C7 C8 118.0(3) . . ?
C7 C8 C3 120.4(4) . . ?
C7 C8 C9 131.4(3) . . ?
C3 C8 C9 108.2(3) . . ?
N4 C9 N2 129.1(3) . . ?
N4 C9 C8 122.9(3) . . ?
N2 C9 C8 108.0(3) . . ?
N4 C10 N1 127.4(3) . . ?
N4 C10 C11 124.1(3) . . ?
N1 C10 C11 108.4(3) . . ?
C16 C11 C10 132.4(3) . . ?
C16 C11 C12 120.5(3) . . ?
C10 C11 C12 107.2(3) . . ?
C13 C12 C1 133.7(3) . 2_766 ?
C13 C12 C11 120.0(3) . . ?
C1 C12 C11 106.3(3) 2_766 . ?
C14 C13 C12 118.7(3) . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 Cl3 119.1(3) . . ?
C15 C14 Cl3 119.7(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 Cl4 119.3(3) . . ?
C14 C15 Cl4 119.4(3) . . ?
C15 C16 C11 118.2(3) . . ?
C18 C17 C22 119.6(3) . . ?
C18 C17 P1 117.2(3) . . ?
C22 C17 P1 123.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 119.9(3) . . ?
C21 C20 C19 120.1(4) . . ?
C20 C21 C22 120.3(3) . . ?
C17 C22 C21 119.8(3) . . ?
C28 C23 C24 119.9(3) . . ?
C28 C23 P1 120.5(3) . . ?
C24 C23 P1 119.7(3) . . ?
C25 C24 C23 119.6(3) . . ?
C26 C25 C24 120.3(4) . . ?
C25 C26 C27 120.3(3) . . ?
C26 C27 C28 119.7(3) . . ?
C23 C28 C27 120.2(3) . . ?
C34 C29 C30 119.6(3) . . ?
C34 C29 P1 120.0(2) . . ?
C30 C29 P1 120.0(2) . . ?
C29 C30 C31 119.8(3) . . ?
C32 C31 C30 119.9(3) . . ?
C31 C32 C33 120.3(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C29 120.2(3) . . ?
C40 C35 C36 119.6(3) . . ?
C40 C35 P2 124.0(2) . . ?
C36 C35 P2 116.4(2) . . ?
C37 C36 C35 119.7(3) . . ?
C38 C37 C36 120.8(3) . . ?
C37 C38 C39 119.6(3) . . ?
C40 C39 C38 119.9(3) . . ?
C35 C40 C39 120.3(3) . . ?
C42 C41 C46 120.1(3) . . ?
C42 C41 P2 120.0(3) . . ?
C46 C41 P2 119.8(3) . . ?
C41 C42 C43 119.6(4) . . ?
C44 C43 C42 120.0(4) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 119.7(4) . . ?
C41 C46 C45 119.8(3) . . ?
C52 C47 C48 120.1(3) . . ?
C52 C47 P2 120.8(3) . . ?
C48 C47 P2 118.9(3) . . ?
C49 C48 C47 120.0(4) . . ?
C50 C49 C48 119.9(4) . . ?
C49 C50 C51 120.7(4) . . ?
C50 C51 C52 120.3(4) . . ?
C47 C52 C51 119.0(4) . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/hexane'
####################################################################### 
# 
# 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_2PPNTiOAcenaphPrzPz
_database_code_depnum_ccdc_archive 'CCDC 1518411'
_audit_update_record             
;
2017-02-12 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_date             2016-05-10


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'di(bis(triphenylphosphoranylidene)ammonium) titanyl tetra(acenapheno)pyrazinoporphyrazene , dichlorobenzene, benzonitrile solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'(C64 H24 N16 Ti O), 2(C36 H30 N P2), 0.8(C7 H5 N) 1.3(C6 H4 Cl2)'
_chemical_formula_sum            'C149.40 H93.20 Cl2.60 N18.80 O P4 Ti'
_chemical_formula_weight         2431.57


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   36.695(2)
_cell_length_b                   25.1999(8)
_cell_length_c                   27.4198(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.073(5)
_cell_angle_gamma                90
_cell_volume                     24883.5(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12202
_cell_measurement_theta_min      1.7720
_cell_measurement_theta_max      28.1380

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             10043
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_T_min  0.83031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68100
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             20895
_reflns_number_gt                11354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+186.4310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20895
_refine_ls_number_parameters     1529
_refine_ls_number_restraints     797
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.1158
_refine_ls_wR_factor_ref         0.3277
_refine_ls_wR_factor_gt          0.2766
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ti Ti 0.36486(4) 0.03763(5) 0.03934(5) 0.0465(4) Uani 1 1 d . U . . .
O O 0.36385(18) 0.0444(2) 0.0975(2) 0.0703(15) Uani 1 1 d . U . . .
N1 N 0.36129(16) -0.0440(2) 0.0254(2) 0.0431(11) Uani 1 1 d . U . . .
N2 N 0.31086(16) 0.0395(2) -0.0011(2) 0.0454(12) Uani 1 1 d . U . . .
N3 N 0.36943(16) 0.1134(2) 0.0099(2) 0.0435(12) Uani 1 1 d . U . . .
N4 N 0.42037(16) 0.0299(2) 0.0362(2) 0.0435(11) Uani 1 1 d . U . . .
N5 N 0.42866(16) -0.0659(2) 0.0478(2) 0.0430(12) Uani 1 1 d . U . . .
N6 N 0.29364(16) -0.0548(2) -0.0026(2) 0.0432(12) Uani 1 1 d . U . . .
N7 N 0.30329(16) 0.1344(2) -0.0204(2) 0.0399(12) Uani 1 1 d . U . . .
N8 N 0.43783(16) 0.1232(2) 0.0303(2) 0.0419(12) Uani 1 1 d . U . . .
N9 N 0.51535(17) 0.0800(2) 0.0570(2) 0.0458(12) Uani 1 1 d . U . . .
N10 N 0.51049(16) -0.0353(2) 0.0686(2) 0.0451(12) Uani 1 1 d . U . . .
N11 N 0.39772(16) -0.1779(2) 0.0336(2) 0.0434(12) Uani 1 1 d . U . . .
N12 N 0.31565(16) -0.1722(2) 0.0030(2) 0.0422(12) Uani 1 1 d . U . . .
N13 N 0.21756(16) -0.0114(2) -0.0485(2) 0.0467(13) Uani 1 1 d . U . . .
N14 N 0.22342(16) 0.1038(2) -0.0553(2) 0.0445(12) Uani 1 1 d . U . . .
N15 N 0.33556(16) 0.2470(2) -0.0216(2) 0.0422(12) Uani 1 1 d . U . . .
N16 N 0.41708(17) 0.2394(2) 0.0086(2) 0.0445(12) Uani 1 1 d . U . . .
C1 C 0.3915(2) -0.0788(3) 0.0358(2) 0.0419(13) Uani 1 1 d . U . . .
C2 C 0.3778(2) -0.1314(3) 0.0299(2) 0.0404(13) Uani 1 1 d . U . . .
C3 C 0.3381(2) -0.1286(3) 0.0153(2) 0.0417(13) Uani 1 1 d . U . . .
C4 C 0.3290(2) -0.0739(3) 0.0130(3) 0.0435(14) Uani 1 1 d . U . . .
C5 C 0.2865(2) -0.0042(3) -0.0100(3) 0.0447(15) Uani 1 1 d . U . . .
C6 C 0.2493(2) 0.0163(3) -0.0319(2) 0.0416(13) Uani 1 1 d . U . . .
C7 C 0.2518(2) 0.0713(3) -0.0365(3) 0.0426(14) Uani 1 1 d . U . . .
C8 C 0.2912(2) 0.0853(3) -0.0180(2) 0.0398(13) Uani 1 1 d . U . . .
C9 C 0.3402(2) 0.1478(3) -0.0065(2) 0.0396(13) Uani 1 1 d . U . . .
C10 C 0.3542(2) 0.2005(3) -0.0094(2) 0.0405(13) Uani 1 1 d . U . . .
C11 C 0.3937(2) 0.1965(3) 0.0057(2) 0.0423(13) Uani 1 1 d . U . . .
C12 C 0.4025(2) 0.1423(3) 0.0164(2) 0.0411(13) Uani 1 1 d . U . . .
C13 C 0.4451(2) 0.0729(3) 0.0376(2) 0.0412(13) Uani 1 1 d . U . . .
C14 C 0.4828(2) 0.0518(3) 0.0508(2) 0.0433(14) Uani 1 1 d . U . . .
C15 C 0.4806(2) -0.0027(3) 0.0566(2) 0.0409(13) Uani 1 1 d . U . . .
C16 C 0.44074(19) -0.0168(3) 0.0465(2) 0.0403(13) Uani 1 1 d . U . . .
C17 C 0.3758(2) -0.2199(3) 0.0212(2) 0.0421(13) Uani 1 1 d . U . . .
C18 C 0.3870(2) -0.2757(3) 0.0188(2) 0.0431(13) Uani 1 1 d . U . . .
C19 C 0.3534(2) -0.3055(3) 0.0043(2) 0.0417(13) Uani 1 1 d . U . . .
C20 C 0.3213(2) -0.2721(3) -0.0034(2) 0.0415(13) Uani 1 1 d . U . . .
C21 C 0.3352(2) -0.2169(3) 0.0067(2) 0.0434(14) Uani 1 1 d . U . . .
C22 C 0.1890(2) 0.0202(3) -0.0677(3) 0.0434(14) Uani 1 1 d . U . . .
C23 C 0.1505(2) 0.0047(3) -0.0894(3) 0.0494(15) Uani 1 1 d . U . . .
C24 C 0.1306(2) 0.0525(3) -0.1016(3) 0.0536(16) Uani 1 1 d . U . . .
C25 C 0.1542(2) 0.0982(3) -0.0903(3) 0.0487(15) Uani 1 1 d . U . . .
C26 C 0.1917(2) 0.0768(3) -0.0699(3) 0.0451(14) Uani 1 1 d . U . . .
C27 C 0.3587(2) 0.2887(3) -0.0183(3) 0.0438(14) Uani 1 1 d . U . . .
C28 C 0.3490(2) 0.3450(3) -0.0292(3) 0.0470(14) Uani 1 1 d . U . . .
C29 C 0.3837(2) 0.3730(3) -0.0195(3) 0.0504(16) Uani 1 1 d . U . . .
C30 C 0.4144(2) 0.3388(3) -0.0043(3) 0.0521(16) Uani 1 1 d . U . . .
C31 C 0.3990(2) 0.2846(3) -0.0036(3) 0.0450(14) Uani 1 1 d . U . . .
C32 C 0.5451(2) 0.0485(3) 0.0694(3) 0.0460(14) Uani 1 1 d . U . . .
C33 C 0.5844(2) 0.0637(3) 0.0806(2) 0.0458(13) Uani 1 1 d . U . . .
C34 C 0.6047(2) 0.0156(3) 0.0917(3) 0.0499(15) Uani 1 1 d . U . . .
C35 C 0.5811(2) -0.0294(3) 0.0892(3) 0.0470(14) Uani 1 1 d . U . . .
C36 C 0.5426(2) -0.0078(3) 0.0747(2) 0.0436(13) Uani 1 1 d . U . . .
C37 C 0.4203(2) -0.3019(3) 0.0271(3) 0.0494(16) Uani 1 1 d . U . . .
H37 H 0.4429 -0.2831 0.0374 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4203(2) -0.3578(3) 0.0201(3) 0.061(2) Uani 1 1 d . U . . .
H38 H 0.4434 -0.3761 0.0255 0.073 Uiso 1 1 calc R U . . .
C39 C 0.3882(2) -0.3863(3) 0.0058(3) 0.0595(19) Uani 1 1 d . U . . .
H39 H 0.3895 -0.4236 0.0014 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3524(2) -0.3603(3) -0.0027(3) 0.0484(15) Uani 1 1 d . U . . .
C41 C 0.3164(2) -0.3831(3) -0.0156(3) 0.0516(17) Uani 1 1 d . U . . .
H41 H 0.3140 -0.4205 -0.0195 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2853(2) -0.3525(3) -0.0225(3) 0.0523(17) Uani 1 1 d . U . . .
H42 H 0.2617 -0.3691 -0.0313 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2869(2) -0.2964(3) -0.0170(3) 0.0458(15) Uani 1 1 d . U . . .
H43 H 0.2648 -0.2759 -0.0224 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1313(2) -0.0424(4) -0.0990(3) 0.063(2) Uani 1 1 d . U . . .
H44 H 0.1435 -0.0755 -0.0923 0.075 Uiso 1 1 calc R U . . .
C45 C 0.0925(3) -0.0398(4) -0.1193(4) 0.082(3) Uani 1 1 d . U . . .
H45 H 0.0791 -0.0721 -0.1260 0.098 Uiso 1 1 calc R U . . .
C46 C 0.0740(3) 0.0062(4) -0.1295(4) 0.083(3) Uani 1 1 d . U . . .
H46 H 0.0481 0.0055 -0.1430 0.100 Uiso 1 1 calc R U . . .
C47 C 0.0927(2) 0.0562(4) -0.1202(3) 0.064(2) Uani 1 1 d . U . . .
C48 C 0.0776(3) 0.1084(4) -0.1279(4) 0.076(2) Uani 1 1 d . U . . .
H48 H 0.0518 0.1128 -0.1408 0.091 Uiso 1 1 calc R U . . .
C49 C 0.1000(2) 0.1523(4) -0.1168(3) 0.072(2) Uani 1 1 d . U . . .
H49 H 0.0891 0.1866 -0.1217 0.087 Uiso 1 1 calc R U . . .
C50 C 0.1393(2) 0.1479(4) -0.0981(3) 0.063(2) Uani 1 1 d . U . . .
H50 H 0.1544 0.1786 -0.0914 0.076 Uiso 1 1 calc R U . . .
C51 C 0.3168(2) 0.3727(3) -0.0436(3) 0.0547(17) Uani 1 1 d . U . . .
H51 H 0.2935 0.3552 -0.0501 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3193(3) 0.4291(3) -0.0487(3) 0.062(2) Uani 1 1 d . U . . .
H52 H 0.2971 0.4488 -0.0593 0.074 Uiso 1 1 calc R U . . .
C53 C 0.3526(3) 0.4559(3) -0.0387(3) 0.064(2) Uani 1 1 d . U . . .
H53 H 0.3528 0.4934 -0.0421 0.077 Uiso 1 1 calc R U . . .
C54 C 0.3867(2) 0.4283(3) -0.0234(3) 0.0618(19) Uani 1 1 d . U . . .
C55 C 0.4230(3) 0.4493(4) -0.0115(4) 0.077(3) Uani 1 1 d . U . . .
H55 H 0.4267 0.4866 -0.0127 0.093 Uiso 1 1 calc R U . . .
C56 C 0.4532(3) 0.4159(4) 0.0020(4) 0.084(3) Uani 1 1 d . U . . .
H56 H 0.4774 0.4311 0.0087 0.101 Uiso 1 1 calc R U . . .
C57 C 0.4500(2) 0.3601(3) 0.0062(3) 0.067(2) Uani 1 1 d . U . . .
H57 H 0.4712 0.3382 0.0158 0.080 Uiso 1 1 calc R U . . .
C58 C 0.6038(2) 0.1108(4) 0.0808(3) 0.0582(17) Uani 1 1 d . U . . .
H58 H 0.5912 0.1435 0.0733 0.070 Uiso 1 1 calc R U . . .
C59 C 0.6435(2) 0.1088(4) 0.0928(3) 0.0642(19) Uani 1 1 d . U . . .
H59 H 0.6571 0.1410 0.0942 0.077 Uiso 1 1 calc R U . . .
C60 C 0.6626(2) 0.0621(4) 0.1022(3) 0.0647(19) Uani 1 1 d . U . . .
H60 H 0.6890 0.0625 0.1087 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6434(2) 0.0129(4) 0.1023(3) 0.0548(15) Uani 1 1 d . U . . .
C62 C 0.6591(2) -0.0388(4) 0.1107(3) 0.0611(17) Uani 1 1 d . U . . .
H62 H 0.6852 -0.0433 0.1171 0.073 Uiso 1 1 calc R U . . .
C63 C 0.6362(2) -0.0825(4) 0.1095(3) 0.0637(19) Uani 1 1 d . U . . .
H63 H 0.6472 -0.1165 0.1163 0.076 Uiso 1 1 calc R U . . .
C64 C 0.5966(2) -0.0784(3) 0.0982(3) 0.0527(16) Uani 1 1 d . U . . .
H64 H 0.5815 -0.1092 0.0971 0.063 Uiso 1 1 calc R U . . .
P1 P 0.26220(6) 0.25164(9) 0.30713(7) 0.0511(5) Uani 1 1 d . U . . .
P2 P 0.23651(6) 0.28431(9) 0.19985(7) 0.0464(5) Uani 1 1 d D U . . .
N201 N 0.25262(17) 0.2507(3) 0.2481(2) 0.0517(14) Uani 1 1 d . U . . .
C201 C 0.2449(2) 0.1915(4) 0.3293(3) 0.0530(15) Uani 1 1 d . U . . .
C202 C 0.2218(3) 0.1589(4) 0.2965(3) 0.078(3) Uani 1 1 d . U . . .
H202 H 0.2145 0.1691 0.2627 0.094 Uiso 1 1 calc R U . . .
C203 C 0.2091(3) 0.1112(4) 0.3127(4) 0.090(3) Uani 1 1 d . U . . .
H203 H 0.1934 0.0887 0.2901 0.108 Uiso 1 1 calc R U . . .
C204 C 0.2197(3) 0.0971(4) 0.3623(4) 0.083(3) Uani 1 1 d . U . . .
H204 H 0.2105 0.0651 0.3737 0.099 Uiso 1 1 calc R U . . .
C205 C 0.2431(2) 0.1282(4) 0.3949(3) 0.067(2) Uani 1 1 d . U . . .
H205 H 0.2509 0.1173 0.4285 0.081 Uiso 1 1 calc R U . . .
C206 C 0.2555(2) 0.1754(4) 0.3791(3) 0.062(2) Uani 1 1 d . U . . .
H206 H 0.2713 0.1975 0.4020 0.074 Uiso 1 1 calc R U . . .
C207 C 0.2430(2) 0.3066(4) 0.3355(3) 0.0583(16) Uani 1 1 d . U . . .
C208 C 0.2115(3) 0.3003(4) 0.3577(3) 0.072(2) Uani 1 1 d . U . . .
H208 H 0.2019 0.2657 0.3610 0.086 Uiso 1 1 calc R U . . .
C209 C 0.1947(3) 0.3429(5) 0.3745(3) 0.086(3) Uani 1 1 d . U . . .
H209 H 0.1733 0.3381 0.3889 0.103 Uiso 1 1 calc R U . . .
C210 C 0.2090(3) 0.3933(5) 0.3705(4) 0.093(3) Uani 1 1 d . U . . .
H210 H 0.1974 0.4229 0.3826 0.112 Uiso 1 1 calc R U . . .
C211 C 0.2403(3) 0.4014(5) 0.3489(4) 0.090(3) Uani 1 1 d . U . . .
H211 H 0.2499 0.4360 0.3461 0.108 Uiso 1 1 calc R U . . .
C212 C 0.2568(3) 0.3571(4) 0.3316(3) 0.0670(19) Uani 1 1 d . U . . .
H212 H 0.2780 0.3618 0.3169 0.080 Uiso 1 1 calc R U . . .
C213 C 0.3120(2) 0.2503(3) 0.3280(3) 0.0518(16) Uani 1 1 d . U . . .
C214 C 0.3308(2) 0.2756(4) 0.3705(3) 0.070(2) Uani 1 1 d . U . . .
H214 H 0.3175 0.2967 0.3898 0.084 Uiso 1 1 calc R U . . .
C215 C 0.3688(2) 0.2702(5) 0.3849(3) 0.085(3) Uani 1 1 d . U . . .
H215 H 0.3817 0.2890 0.4130 0.102 Uiso 1 1 calc R U . . .
C216 C 0.3881(2) 0.2372(4) 0.3584(3) 0.074(2) Uani 1 1 d . U . . .
H216 H 0.4142 0.2327 0.3685 0.089 Uiso 1 1 calc R U . . .
C217 C 0.3692(2) 0.2110(4) 0.3173(3) 0.071(2) Uani 1 1 d . U . . .
H217 H 0.3824 0.1880 0.2994 0.085 Uiso 1 1 calc R U . . .
C218 C 0.3318(2) 0.2172(4) 0.3015(3) 0.060(2) Uani 1 1 d . U . . .
H218 H 0.3193 0.1991 0.2727 0.073 Uiso 1 1 calc R U . . .
C21A C 0.2579(3) 0.3496(3) 0.2016(6) 0.0543(14) Uani 0.5 1 d DG U P A 1
C22A C 0.2369(3) 0.3957(4) 0.1913(6) 0.075(4) Uani 0.5 1 d G U P A 1
H22A H 0.2106 0.3938 0.1847 0.091 Uiso 0.5 1 calc R U P A 1
C23A C 0.2546(4) 0.4444(3) 0.1905(7) 0.102(5) Uani 0.5 1 d G U P A 1
H23A H 0.2402 0.4759 0.1835 0.122 Uiso 0.5 1 calc R U P A 1
C24A C 0.2931(4) 0.4471(3) 0.2001(7) 0.103(5) Uani 0.5 1 d G U P A 1
H24A H 0.3051 0.4804 0.1996 0.123 Uiso 0.5 1 calc R U P A 1
C25A C 0.3140(3) 0.4011(5) 0.2104(6) 0.083(4) Uani 0.5 1 d G U P A 1
H25A H 0.3404 0.4030 0.2170 0.100 Uiso 0.5 1 calc R U P A 1
C26A C 0.2964(3) 0.3524(3) 0.2112(5) 0.0649(19) Uani 0.5 1 d G U P A 1
H26A H 0.3107 0.3209 0.2182 0.078 Uiso 0.5 1 calc R U P A 1
C21B C 0.2494(4) 0.3540(2) 0.2014(6) 0.0543(14) Uani 0.5 1 d DG U P A 2
C22B C 0.2254(3) 0.3944(4) 0.2093(6) 0.075(4) Uani 0.5 1 d G U P A 2
H22B H 0.2009 0.3861 0.2135 0.091 Uiso 0.5 1 calc R U P A 2
C23B C 0.2372(4) 0.4469(3) 0.2113(7) 0.102(5) Uani 0.5 1 d G U P A 2
H23B H 0.2207 0.4745 0.2167 0.122 Uiso 0.5 1 calc R U P A 2
C24B C 0.2730(4) 0.4591(3) 0.2053(7) 0.103(5) Uani 0.5 1 d G U P A 2
H24B H 0.2810 0.4950 0.2066 0.123 Uiso 0.5 1 calc R U P A 2
C25B C 0.2970(3) 0.4187(5) 0.1973(6) 0.083(4) Uani 0.5 1 d G U P A 2
H25B H 0.3215 0.4271 0.1932 0.100 Uiso 0.5 1 calc R U P A 2
C26B C 0.2852(3) 0.3662(4) 0.1954(5) 0.0649(19) Uani 0.5 1 d G U P A 2
H26B H 0.3017 0.3387 0.1900 0.078 Uiso 0.5 1 calc R U P A 2
C225 C 0.25103(19) 0.2536(3) 0.1476(2) 0.0412(13) Uani 1 1 d . U . . .
C226 C 0.2536(2) 0.2833(3) 0.1057(2) 0.0467(16) Uani 1 1 d . U . . .
H226 H 0.2467 0.3197 0.1042 0.056 Uiso 1 1 calc R U . . .
C227 C 0.2661(2) 0.2606(3) 0.0663(3) 0.0509(17) Uani 1 1 d . U . . .
H227 H 0.2687 0.2817 0.0384 0.061 Uiso 1 1 calc R U . . .
C228 C 0.2749(2) 0.2072(3) 0.0672(3) 0.0534(18) Uani 1 1 d . U . . .
H228 H 0.2829 0.1915 0.0396 0.064 Uiso 1 1 calc R U . . .
C229 C 0.2719(2) 0.1766(3) 0.1084(3) 0.0543(18) Uani 1 1 d . U . . .
H229 H 0.2778 0.1398 0.1090 0.065 Uiso 1 1 calc R U . . .
C230 C 0.2602(2) 0.1999(3) 0.1490(3) 0.0488(16) Uani 1 1 d . U . . .
H230 H 0.2585 0.1792 0.1775 0.059 Uiso 1 1 calc R U . . .
C31A C 0.1841(3) 0.2822(8) 0.1862(5) 0.0545(14) Uani 0.5 1 d G U P A 1
C32A C 0.1641(4) 0.2794(6) 0.1378(4) 0.0460(18) Uani 0.5 1 d G U P A 1
H32A H 0.1768 0.2767 0.1108 0.055 Uiso 0.5 1 calc R U P A 1
C33A C 0.1255(4) 0.2806(7) 0.1289(4) 0.0603(19) Uani 0.5 1 d G U P A 1
H33A H 0.1118 0.2787 0.0959 0.072 Uiso 0.5 1 calc R U P A 1
C34A C 0.1069(3) 0.2845(9) 0.1685(6) 0.077(2) Uani 0.5 1 d G U P A 1
H34A H 0.0806 0.2853 0.1624 0.092 Uiso 0.5 1 calc R U P A 1
C35A C 0.1270(4) 0.2873(10) 0.2169(5) 0.095(9) Uani 0.5 1 d G U P A 1
H35A H 0.1143 0.2901 0.2439 0.114 Uiso 0.5 1 calc R U P A 1
C36A C 0.1655(4) 0.2862(9) 0.2258(4) 0.078(8) Uani 0.5 1 d G U P A 1
H36A H 0.1792 0.2881 0.2588 0.094 Uiso 0.5 1 calc R U P A 1
C31B C 0.1885(5) 0.2900(10) 0.1900(7) 0.0545(14) Uani 0.5 1 d . U P A 2
C32B C 0.1667(5) 0.2663(7) 0.1459(6) 0.0460(18) Uani 0.5 1 d . U P A 2
H32B H 0.1784 0.2494 0.1219 0.055 Uiso 0.5 1 calc R U P A 2
C33B C 0.1278(5) 0.2691(9) 0.1392(6) 0.0603(19) Uani 0.5 1 d . U P A 2
H33B H 0.1128 0.2548 0.1101 0.072 Uiso 0.5 1 calc R U P A 2
C34B C 0.1110(6) 0.2935(12) 0.1765(8) 0.077(2) Uani 0.5 1 d . U P A 2
H34B H 0.0848 0.2951 0.1725 0.092 Uiso 0.5 1 calc R U P A 2
C35B C 0.1330(6) 0.3146(14) 0.2183(8) 0.095(9) Uani 0.5 1 d . U P A 2
H35B H 0.1214 0.3306 0.2428 0.114 Uiso 0.5 1 calc R U P A 2
C36B C 0.1713(6) 0.3134(12) 0.2258(7) 0.078(8) Uani 0.5 1 d . U P A 2
H36B H 0.1858 0.3284 0.2551 0.094 Uiso 0.5 1 calc R U P A 2
P3 P 0.48237(6) 0.19507(8) 0.19579(7) 0.0424(5) Uani 1 1 d . U . . .
N301 N 0.5000 0.2161(3) 0.2500 0.0434(18) Uani 1 2 d S TU P . .
C301 C 0.5023(2) 0.2311(3) 0.1501(3) 0.0506(15) Uani 1 1 d . U . . .
C302 C 0.5122(2) 0.2841(4) 0.1596(4) 0.071(2) Uani 1 1 d . U . . .
H302 H 0.5106 0.2999 0.1906 0.085 Uiso 1 1 calc R U . . .
C303 C 0.5245(3) 0.3139(5) 0.1224(5) 0.099(3) Uani 1 1 d . U . . .
H303 H 0.5303 0.3504 0.1279 0.119 Uiso 1 1 calc R U . . .
C304 C 0.5284(3) 0.2906(6) 0.0782(5) 0.109(4) Uani 1 1 d . U . . .
H304 H 0.5378 0.3104 0.0539 0.130 Uiso 1 1 calc R U . . .
C305 C 0.5185(3) 0.2383(6) 0.0697(3) 0.099(3) Uani 1 1 d . U . . .
H305 H 0.5207 0.2223 0.0391 0.119 Uiso 1 1 calc R U . . .
C306 C 0.5054(2) 0.2088(4) 0.1047(3) 0.073(2) Uani 1 1 d . U . . .
H306 H 0.4983 0.1729 0.0978 0.088 Uiso 1 1 calc R U . . .
C307 C 0.4896(2) 0.1253(3) 0.1866(2) 0.0507(15) Uani 1 1 d . U . . .
C308 C 0.5260(3) 0.1077(4) 0.1904(3) 0.075(2) Uani 1 1 d . U . . .
H308 H 0.5458 0.1326 0.1950 0.090 Uiso 1 1 calc R U . . .
C309 C 0.5337(4) 0.0536(5) 0.1874(4) 0.101(3) Uani 1 1 d . U . . .
H309 H 0.5586 0.0415 0.1910 0.121 Uiso 1 1 calc R U . . .
C310 C 0.5040(4) 0.0173(5) 0.1791(4) 0.106(3) Uani 1 1 d . U . . .
H310 H 0.5087 -0.0196 0.1772 0.128 Uiso 1 1 calc R U . . .
C311 C 0.4686(4) 0.0353(4) 0.1737(4) 0.095(3) Uani 1 1 d . U . . .
H311 H 0.4487 0.0105 0.1672 0.114 Uiso 1 1 calc R U . . .
C312 C 0.4607(3) 0.0885(3) 0.1773(3) 0.071(2) Uani 1 1 d . U . . .
H312 H 0.4356 0.1000 0.1736 0.085 Uiso 1 1 calc R U . . .
C313 C 0.4336(2) 0.2092(3) 0.1821(2) 0.0440(14) Uani 1 1 d . U . . .
C314 C 0.4114(2) 0.1938(4) 0.1365(3) 0.062(2) Uani 1 1 d . U . . .
H314 H 0.4224 0.1753 0.1127 0.074 Uiso 1 1 calc R U . . .
C315 C 0.3743(2) 0.2053(4) 0.1262(3) 0.070(3) Uani 1 1 d . U . . .
H315 H 0.3594 0.1941 0.0956 0.084 Uiso 1 1 calc R U . . .
C316 C 0.3584(2) 0.2330(4) 0.1601(3) 0.064(2) Uani 1 1 d . U . . .
H316 H 0.3325 0.2407 0.1529 0.076 Uiso 1 1 calc R U . . .
C317 C 0.3797(2) 0.2495(4) 0.2041(3) 0.062(2) Uani 1 1 d . U . . .
H317 H 0.3689 0.2699 0.2268 0.074 Uiso 1 1 calc R U . . .
C318 C 0.4170(2) 0.2365(3) 0.2155(3) 0.0515(18) Uani 1 1 d . U . . .
H318 H 0.4313 0.2466 0.2467 0.062 Uiso 1 1 calc R U . . .
P4 P -0.03006(6) 0.29727(9) 0.20183(7) 0.0460(5) Uani 1 1 d D U . . .
N401 N 0.0000 0.2857(4) 0.2500 0.058(2) Uani 1 2 d S TU P B .
C401 C -0.0559(2) 0.3579(3) 0.2054(3) 0.0467(14) Uani 1 1 d . U . . .
C402 C -0.0558(2) 0.3805(4) 0.2523(3) 0.061(2) Uani 1 1 d . U . . .
H402 H -0.0395 0.3670 0.2808 0.073 Uiso 1 1 calc R U . . .
C403 C -0.0792(3) 0.4221(4) 0.2570(4) 0.079(3) Uani 1 1 d . U . . .
H403 H -0.0793 0.4367 0.2889 0.094 Uiso 1 1 calc R U . . .
C404 C -0.1024(3) 0.4427(4) 0.2164(4) 0.076(3) Uani 1 1 d . U . . .
H404 H -0.1186 0.4711 0.2203 0.091 Uiso 1 1 calc R U . . .
C405 C -0.1023(2) 0.4219(3) 0.1692(3) 0.063(2) Uani 1 1 d . U . . .
H405 H -0.1177 0.4371 0.1408 0.075 Uiso 1 1 calc R U . . .
C406 C -0.0796(2) 0.3791(3) 0.1639(3) 0.0539(18) Uani 1 1 d . U . . .
H406 H -0.0802 0.3642 0.1319 0.065 Uiso 1 1 calc R U . . .
C407 C -0.0105(2) 0.2956(3) 0.1457(3) 0.0448(14) Uani 1 1 d . U . . .
C408 C -0.0076(2) 0.3391(3) 0.1157(3) 0.0511(17) Uani 1 1 d . U . . .
H408 H -0.0163 0.3727 0.1241 0.061 Uiso 1 1 calc R U . . .
C409 C 0.0079(2) 0.3344(4) 0.0735(3) 0.0557(18) Uani 1 1 d . U . . .
H409 H 0.0091 0.3642 0.0527 0.067 Uiso 1 1 calc R U . . .
C410 C 0.0218(2) 0.2853(4) 0.0622(3) 0.0578(18) Uani 1 1 d . U . . .
H410 H 0.0330 0.2818 0.0339 0.069 Uiso 1 1 calc R U . . .
C411 C 0.0192(2) 0.2417(4) 0.0919(3) 0.0567(18) Uani 1 1 d . U . . .
H411 H 0.0287 0.2084 0.0840 0.068 Uiso 1 1 calc R U . . .
C412 C 0.0030(2) 0.2465(3) 0.1332(3) 0.0532(17) Uani 1 1 d . U . . .
H412 H 0.0010 0.2162 0.1532 0.064 Uiso 1 1 calc R U . . .
C41A C -0.0665(4) 0.2476(5) 0.1936(6) 0.0484(16) Uani 0.5 1 d DG U P B 1
C42A C -0.0891(5) 0.2382(7) 0.1476(5) 0.0608(19) Uani 0.5 1 d G U P B 1
H42A H -0.0847 0.2565 0.1190 0.073 Uiso 0.5 1 calc R U P B 1
C43A C -0.1182(4) 0.2021(7) 0.1435(5) 0.0739(18) Uani 0.5 1 d G U P B 1
H43A H -0.1337 0.1957 0.1121 0.089 Uiso 0.5 1 calc R U P B 1
C44A C -0.1247(3) 0.1754(5) 0.1854(6) 0.077(2) Uani 0.5 1 d G U P B 1
H44A H -0.1446 0.1508 0.1825 0.093 Uiso 0.5 1 calc R U P B 1
C45A C -0.1021(4) 0.1848(5) 0.2314(5) 0.100(8) Uani 0.5 1 d G U P B 1
H45A H -0.1065 0.1666 0.2600 0.120 Uiso 0.5 1 calc R U P B 1
C46A C -0.0730(4) 0.2209(5) 0.2355(5) 0.075(6) Uani 0.5 1 d G U P B 1
H46A H -0.0576 0.2273 0.2669 0.089 Uiso 0.5 1 calc R U P B 1
C41B C -0.0615(4) 0.2410(5) 0.1952(6) 0.0484(16) Uani 0.5 1 d DG U P B 2
C42B C -0.0906(5) 0.2403(6) 0.1544(6) 0.0608(19) Uani 0.5 1 d G U P B 2
H42B H -0.0931 0.2682 0.1307 0.073 Uiso 0.5 1 calc R U P B 2
C43B C -0.1159(4) 0.1987(6) 0.1482(5) 0.0739(18) Uani 0.5 1 d G U P B 2
H43B H -0.1358 0.1982 0.1203 0.089 Uiso 0.5 1 calc R U P B 2
C44B C -0.1122(4) 0.1579(4) 0.1829(6) 0.077(2) Uani 0.5 1 d G U P B 2
H44B H -0.1296 0.1295 0.1787 0.093 Uiso 0.5 1 calc R U P B 2
C45B C -0.0832(4) 0.1586(4) 0.2238(5) 0.100(8) Uani 0.5 1 d G U P B 2
H45B H -0.0807 0.1307 0.2474 0.120 Uiso 0.5 1 calc R U P B 2
C46B C -0.0578(3) 0.2002(5) 0.2299(5) 0.075(6) Uani 0.5 1 d G U P B 2
H46B H -0.0380 0.2007 0.2578 0.089 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 0.2239(2) 0.0542(4) 0.1920(3) 0.132(3) Uiso 0.4 1 d D . P C 1
Cl2 Cl 0.27696(18) 0.0309(3) 0.1132(2) 0.0812(18) Uiso 0.4 1 d D . P C 1
C1S C 0.2740(3) 0.0595(7) 0.2110(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
C2S C 0.2955(3) 0.0537(8) 0.1747(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
C3S C 0.3333(3) 0.0647(9) 0.1858(5) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H3S H 0.3479 0.0608 0.1610 0.109 Uiso 0.4 1 calc R U P C 1
C4S C 0.3497(3) 0.0815(8) 0.2332(5) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H4S H 0.3755 0.0890 0.2408 0.109 Uiso 0.4 1 calc R U P C 1
C5S C 0.3282(4) 0.0873(8) 0.2696(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H5S H 0.3394 0.0987 0.3020 0.109 Uiso 0.4 1 calc R U P C 1
C6S C 0.2904(4) 0.0762(8) 0.2585(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H6S H 0.2758 0.0802 0.2833 0.109 Uiso 0.4 1 calc R U P C 1
C11S C 0.2986(3) 0.0598(6) 0.2205(6) 0.0907(16) Uiso 0.4 1 d DG U P D 2
C12S C 0.3193(5) 0.0651(8) 0.1834(5) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H12S H 0.3082 0.0580 0.1498 0.109 Uiso 0.4 1 calc R U P D 2
C13S C 0.3562(4) 0.0809(8) 0.1953(6) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H13S H 0.3704 0.0845 0.1699 0.109 Uiso 0.4 1 calc R U P D 2
C14S C 0.3725(4) 0.0914(7) 0.2445(7) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H14S H 0.3977 0.1022 0.2527 0.109 Uiso 0.4 1 calc R U P D 2
C15S C 0.3518(5) 0.0861(8) 0.2817(5) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H15S H 0.3628 0.0932 0.3153 0.109 Uiso 0.4 1 calc R U P D 2
C16S C 0.3148(5) 0.0703(7) 0.2697(5) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H16S H 0.3007 0.0667 0.2951 0.109 Uiso 0.4 1 calc R U P D 2
C17S C 0.2577(6) 0.0512(9) 0.2086(9) 0.0907(16) Uiso 0.4 1 d D U P D 2
N11S N 0.2347(6) 0.0268(9) 0.2032(9) 0.0907(16) Uiso 0.4 1 d D U P D 2
C01S C 0.3144(6) 0.0654(10) 0.2223(10) 0.0907(16) Uiso 0.2 1 d DG U P E 3
C02S C 0.2870(7) 0.0808(14) 0.2481(9) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H02S H 0.2937 0.0934 0.2813 0.109 Uiso 0.2 1 calc R U P E 3
C03S C 0.2498(6) 0.0778(15) 0.2254(13) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H03S H 0.2311 0.0883 0.2430 0.109 Uiso 0.2 1 calc R U P E 3
C04S C 0.2399(6) 0.0594(13) 0.1769(12) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H04S H 0.2145 0.0573 0.1613 0.109 Uiso 0.2 1 calc R U P E 3
C05S C 0.2673(9) 0.0439(15) 0.1511(10) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H05S H 0.2606 0.0313 0.1179 0.109 Uiso 0.2 1 calc R U P E 3
C06S C 0.3045(7) 0.0469(14) 0.1738(10) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H06S H 0.3232 0.0364 0.1562 0.109 Uiso 0.2 1 calc R U P E 3
C07S C 0.3546(7) 0.0716(18) 0.2439(11) 0.0907(16) Uiso 0.2 1 d D U P E 3
N01S N 0.3766(8) 0.0727(16) 0.2736(12) 0.0907(16) Uiso 0.2 1 d D U P E 3
Cl3 Cl -0.0208(4) 0.0505(6) 0.2580(4) 0.180(6) Uiso 0.3 1 d D . P F 1
Cl4 Cl -0.0094(3) 0.1022(4) 0.3675(4) 0.116(3) Uiso 0.3 1 d D . P F 1
C21S C -0.0606(3) 0.0610(5) 0.2875(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
C22S C -0.0546(3) 0.0850(5) 0.3340(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
C23S C -0.0843(4) 0.0939(7) 0.3577(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H23S H -0.0802 0.1104 0.3895 0.109 Uiso 0.3 1 calc R U P F 1
C24S C -0.1199(3) 0.0787(8) 0.3350(7) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H24S H -0.1402 0.0848 0.3512 0.109 Uiso 0.3 1 calc R U P F 1
C25S C -0.1259(3) 0.0546(8) 0.2885(7) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H25S H -0.1502 0.0443 0.2730 0.109 Uiso 0.3 1 calc R U P F 1
C26S C -0.0962(4) 0.0458(7) 0.2648(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H26S H -0.1003 0.0293 0.2330 0.109 Uiso 0.3 1 calc R U P F 1
Cl7 Cl -0.0261(4) -0.0809(6) 0.2801(4) 0.173(6) Uiso 0.3 1 d D . P G 1
Cl8 Cl -0.0291(2) -0.0286(3) 0.3870(3) 0.081(2) Uiso 0.3 1 d D . P G 1
C51S C -0.0680(3) -0.0860(5) 0.3060(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
C52S C -0.0683(3) -0.0623(5) 0.3517(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
C53S C -0.0999(4) -0.0653(6) 0.3726(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H53S H -0.1000 -0.0491 0.4039 0.109 Uiso 0.3 1 calc R U P G 1
C54S C -0.1312(3) -0.0919(7) 0.3478(7) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H54S H -0.1527 -0.0939 0.3621 0.109 Uiso 0.3 1 calc R U P G 1
C55S C -0.1309(4) -0.1155(7) 0.3021(7) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H55S H -0.1523 -0.1337 0.2851 0.109 Uiso 0.3 1 calc R U P G 1
C56S C -0.0993(4) -0.1126(6) 0.2812(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H56S H -0.0991 -0.1288 0.2499 0.109 Uiso 0.3 1 calc R U P G 1
Cl5 Cl 0.0860(3) -0.1143(4) 0.2510(4) 0.112(3) Uiso 0.3 1 d D . P H 2
Cl6 Cl 0.1168(2) 0.0056(3) 0.2670(3) 0.086(2) Uiso 0.3 1 d D . P H 2
C31S C 0.1119(3) -0.0853(5) 0.2074(4) 0.0907(16) Uiso 0.3 1 d DG U P H 2
C32S C 0.1250(3) -0.0337(5) 0.2160(4) 0.0907(16) Uiso 0.3 1 d DG U P H 2
C33S C 0.1448(4) -0.0100(5) 0.1834(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H33S H 0.1538 0.0253 0.1893 0.109 Uiso 0.3 1 calc R U P H 2
C34S C 0.1516(5) -0.0379(7) 0.1423(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H34S H 0.1651 -0.0217 0.1201 0.109 Uiso 0.3 1 calc R U P H 2
C35S C 0.1385(5) -0.0895(7) 0.1338(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H35S H 0.1431 -0.1085 0.1057 0.109 Uiso 0.3 1 calc R U P H 2
C36S C 0.1186(5) -0.1131(5) 0.1663(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H36S H 0.1097 -0.1484 0.1605 0.109 Uiso 0.3 1 calc R U P H 2
C81S C 0.0742(7) 0.0356(9) 0.1357(10) 0.0907(16) Uiso 0.2 1 d DG U P I 3
C82S C 0.0638(7) 0.0887(9) 0.1330(12) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H82S H 0.0384 0.0981 0.1230 0.109 Uiso 0.2 1 calc R U P I 3
C83S C 0.0906(9) 0.1280(8) 0.1447(13) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H83S H 0.0835 0.1643 0.1428 0.109 Uiso 0.2 1 calc R U P I 3
C84S C 0.1278(8) 0.1143(11) 0.1593(12) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H84S H 0.1461 0.1412 0.1674 0.109 Uiso 0.2 1 calc R U P I 3
C85S C 0.1382(6) 0.0611(13) 0.1621(13) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H85S H 0.1636 0.0517 0.1720 0.109 Uiso 0.2 1 calc R U P I 3
C86S C 0.1114(7) 0.0218(9) 0.1503(12) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H86S H 0.1185 -0.0145 0.1522 0.109 Uiso 0.2 1 calc R U P I 3
C87S C 0.0476(8) -0.0071(11) 0.1150(15) 0.0907(16) Uiso 0.2 1 d D U P I 3
N81S N 0.0413(10) -0.0419(12) 0.0954(15) 0.0907(16) Uiso 0.2 1 d D U P I 3


_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
Ti O 1.612(5) . ?
Ti N4 2.065(6) . ?
Ti N2 2.077(6) . ?
Ti N1 2.092(6) . ?
Ti N3 2.093(6) . ?
N1 C4 1.392(9) . ?
N1 C1 1.399(9) . ?
N2 C8 1.393(9) . ?
N2 C5 1.410(9) . ?
N3 C9 1.385(9) . ?
N3 C12 1.396(9) . ?
N4 C16 1.394(9) . ?
N4 C13 1.410(9) . ?
N5 C16 1.318(9) . ?
N5 C1 1.379(9) . ?
N6 C5 1.310(9) . ?
N6 C4 1.371(9) . ?
N7 C8 1.318(9) . ?
N7 C9 1.377(9) . ?
N8 C13 1.303(9) . ?
N8 C12 1.366(9) . ?
N9 C32 1.338(9) . ?
N9 C14 1.372(9) . ?
N10 C36 1.348(9) . ?
N10 C15 1.358(9) . ?
N11 C17 1.332(9) . ?
N11 C2 1.374(9) . ?
N12 C21 1.328(9) . ?
N12 C3 1.376(9) . ?
N13 C22 1.340(9) . ?
N13 C6 1.359(9) . ?
N14 C26 1.342(9) . ?
N14 C7 1.345(9) . ?
N15 C27 1.343(9) . ?
N15 C10 1.365(9) . ?
N16 C31 1.328(9) . ?
N16 C11 1.372(9) . ?
C1 C2 1.415(10) . ?
C2 C3 1.438(10) . ?
C3 C4 1.417(10) . ?
C5 C6 1.475(10) . ?
C6 C7 1.398(10) . ?
C7 C8 1.482(10) . ?
C9 C10 1.431(10) . ?
C10 C11 1.435(10) . ?
C11 C12 1.422(10) . ?
C13 C14 1.461(10) . ?
C14 C15 1.387(10) . ?
C15 C16 1.479(10) . ?
C17 C21 1.469(10) . ?
C17 C18 1.471(10) . ?
C18 C37 1.366(10) . ?
C18 C19 1.433(10) . ?
C19 C40 1.394(10) . ?
C19 C20 1.429(10) . ?
C20 C43 1.389(10) . ?
C20 C21 1.490(10) . ?
C22 C26 1.434(10) . ?
C22 C23 1.478(10) . ?
C23 C44 1.379(11) . ?
C23 C24 1.414(11) . ?
C24 C47 1.390(11) . ?
C24 C25 1.438(11) . ?
C25 C50 1.368(11) . ?
C25 C26 1.480(10) . ?
C27 C31 1.462(10) . ?
C27 C28 1.480(10) . ?
C28 C51 1.363(10) . ?
C28 C29 1.435(11) . ?
C29 C54 1.403(11) . ?
C29 C30 1.416(11) . ?
C30 C57 1.390(11) . ?
C30 C31 1.479(10) . ?
C32 C36 1.432(10) . ?
C32 C33 1.469(10) . ?
C33 C58 1.382(11) . ?
C33 C34 1.425(11) . ?
C34 C61 1.394(11) . ?
C34 C35 1.419(11) . ?
C35 C64 1.365(11) . ?
C35 C36 1.494(10) . ?
C37 C38 1.423(11) . ?
C38 C39 1.370(11) . ?
C39 C40 1.447(11) . ?
C40 C41 1.422(11) . ?
C41 C42 1.361(11) . ?
C42 C43 1.421(10) . ?
C44 C45 1.427(12) . ?
C45 C46 1.344(13) . ?
C46 C47 1.436(13) . ?
C47 C48 1.426(13) . ?
C48 C49 1.377(13) . ?
C49 C50 1.440(11) . ?
C51 C52 1.433(11) . ?
C52 C53 1.378(12) . ?
C53 C54 1.422(12) . ?
C54 C55 1.414(12) . ?
C55 C56 1.386(13) . ?
C56 C57 1.418(12) . ?
C58 C59 1.430(11) . ?
C59 C60 1.368(12) . ?
C60 C61 1.427(12) . ?
C61 C62 1.427(12) . ?
C62 C63 1.380(12) . ?
C63 C64 1.428(11) . ?
P1 N201 1.589(6) . ?
P1 C201 1.794(9) . ?
P1 C207 1.796(9) . ?
P1 C213 1.807(8) . ?
P2 N201 1.585(6) . ?
P2 C31B 1.737(18) . ?
P2 C225 1.796(7) . ?
P2 C21B 1.818(6) . ?
P2 C21A 1.820(6) . ?
P2 C31A 1.888(11) . ?
C201 C202 1.383(12) . ?
C201 C206 1.404(10) . ?
C202 C203 1.391(13) . ?
C203 C204 1.388(13) . ?
C204 C205 1.364(14) . ?
C205 C206 1.373(12) . ?
C207 C212 1.382(12) . ?
C207 C208 1.417(11) . ?
C208 C209 1.360(13) . ?
C209 C210 1.387(15) . ?
C210 C211 1.405(15) . ?
C211 C212 1.394(13) . ?
C213 C214 1.391(11) . ?
C213 C218 1.396(11) . ?
C214 C215 1.380(11) . ?
C215 C216 1.387(13) . ?
C216 C217 1.374(13) . ?
C217 C218 1.368(11) . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C225 C226 1.390(9) . ?
C225 C230 1.395(10) . ?
C226 C227 1.376(10) . ?
C227 C228 1.383(11) . ?
C228 C229 1.391(11) . ?
C229 C230 1.398(10) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C31B C36B 1.40(2) . ?
C31B C32B 1.44(2) . ?
C32B C33B 1.41(2) . ?
C33B C34B 1.43(2) . ?
C34B C35B 1.37(2) . ?
C35B C36B 1.38(2) . ?
P3 N301 1.594(3) . ?
P3 C313 1.793(8) . ?
P3 C307 1.804(8) . ?
P3 C301 1.811(8) . ?
N301 P3 1.594(3) 2_655 ?
C301 C306 1.389(11) . ?
C301 C302 1.397(12) . ?
C302 C303 1.408(13) . ?
C303 C304 1.378(17) . ?
C304 C305 1.374(17) . ?
C305 C306 1.371(12) . ?
C307 C308 1.392(12) . ?
C307 C312 1.397(12) . ?
C308 C309 1.397(13) . ?
C309 C310 1.409(17) . ?
C310 C311 1.356(17) . ?
C311 C312 1.379(13) . ?
C313 C318 1.377(10) . ?
C313 C314 1.410(10) . ?
C314 C315 1.370(11) . ?
C315 C316 1.379(12) . ?
C316 C317 1.373(11) . ?
C317 C318 1.381(11) . ?
P4 N401 1.577(3) . ?
P4 C401 1.810(8) . ?
P4 C41A 1.815(5) . ?
P4 C41B 1.815(5) . ?
P4 C407 1.818(7) . ?
N401 P4 1.577(3) 2 ?
C401 C406 1.399(10) . ?
C401 C402 1.406(10) . ?
C402 C403 1.379(12) . ?
C403 C404 1.367(13) . ?
C404 C405 1.396(12) . ?
C405 C406 1.387(11) . ?
C407 C408 1.387(10) . ?
C407 C412 1.402(10) . ?
C408 C409 1.388(10) . ?
C409 C410 1.396(12) . ?
C410 C411 1.381(12) . ?
C411 C412 1.381(10) . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B C45B 1.3900 . ?
C45B C46B 1.3900 . ?
Cl1 C1S 1.819(10) . ?
Cl2 C2S 1.787(9) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C11S C17S 1.49(2) . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
C17S N11S 1.03(2) . ?
C01S C02S 1.3900 . ?
C01S C06S 1.3900 . ?
C01S C07S 1.49(2) . ?
C02S C03S 1.3900 . ?
C03S C04S 1.3900 . ?
C04S C05S 1.3900 . ?
C05S C06S 1.3900 . ?
C07S N01S 1.03(2) . ?
Cl3 Cl3 1.67(2) 2 ?
Cl3 C21S 1.818(10) . ?
Cl4 C22S 1.787(9) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl7 C51S 1.818(10) . ?
Cl8 C52S 1.787(9) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
Cl5 C31S 1.817(10) . ?
Cl6 C32S 1.786(9) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
C81S C82S 1.3900 . ?
C81S C86S 1.3900 . ?
C81S C87S 1.49(2) . ?
C82S C83S 1.3900 . ?
C83S C84S 1.3900 . ?
C84S C85S 1.3900 . ?
C85S C86S 1.3900 . ?
C87S N81S 1.03(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Ti N4 105.2(3) . . ?
O Ti N2 109.0(3) . . ?
N4 Ti N2 145.8(2) . . ?
O Ti N1 105.8(3) . . ?
N4 Ti N1 85.8(2) . . ?
N2 Ti N1 84.5(2) . . ?
O Ti N3 107.7(3) . . ?
N4 Ti N3 85.2(2) . . ?
N2 Ti N3 85.0(2) . . ?
N1 Ti N3 146.5(2) . . ?
C4 N1 C1 108.4(6) . . ?
C4 N1 Ti 126.7(5) . . ?
C1 N1 Ti 124.1(5) . . ?
C8 N2 C5 108.7(6) . . ?
C8 N2 Ti 125.1(5) . . ?
C5 N2 Ti 125.7(5) . . ?
C9 N3 C12 108.4(6) . . ?
C9 N3 Ti 125.6(5) . . ?
C12 N3 Ti 123.9(5) . . ?
C16 N4 C13 109.0(6) . . ?
C16 N4 Ti 124.4(5) . . ?
C13 N4 Ti 124.2(5) . . ?
C16 N5 C1 122.6(6) . . ?
C5 N6 C4 122.6(6) . . ?
C8 N7 C9 122.6(6) . . ?
C13 N8 C12 122.7(6) . . ?
C32 N9 C14 111.8(6) . . ?
C36 N10 C15 111.4(6) . . ?
C17 N11 C2 111.8(6) . . ?
C21 N12 C3 111.7(6) . . ?
C22 N13 C6 112.4(6) . . ?
C26 N14 C7 111.8(6) . . ?
C27 N15 C10 112.1(6) . . ?
C31 N16 C11 112.7(6) . . ?
N5 C1 N1 127.5(6) . . ?
N5 C1 C2 124.1(7) . . ?
N1 C1 C2 108.3(6) . . ?
N11 C2 C1 128.2(7) . . ?
N11 C2 C3 124.0(6) . . ?
C1 C2 C3 107.7(6) . . ?
N12 C3 C4 129.8(7) . . ?
N12 C3 C2 123.8(7) . . ?
C4 C3 C2 106.2(6) . . ?
N6 C4 N1 126.6(7) . . ?
N6 C4 C3 123.8(6) . . ?
N1 C4 C3 109.4(6) . . ?
N6 C5 N2 129.2(7) . . ?
N6 C5 C6 123.1(7) . . ?
N2 C5 C6 107.7(6) . . ?
N13 C6 C7 123.1(7) . . ?
N13 C6 C5 128.6(7) . . ?
C7 C6 C5 108.2(6) . . ?
N14 C7 C6 125.3(7) . . ?
N14 C7 C8 128.3(7) . . ?
C6 C7 C8 106.4(6) . . ?
N7 C8 N2 129.6(7) . . ?
N7 C8 C7 121.4(6) . . ?
N2 C8 C7 109.0(6) . . ?
N7 C9 N3 126.5(6) . . ?
N7 C9 C10 123.9(6) . . ?
N3 C9 C10 109.5(6) . . ?
N15 C10 C9 130.0(7) . . ?
N15 C10 C11 124.2(6) . . ?
C9 C10 C11 105.8(6) . . ?
N16 C11 C12 129.2(7) . . ?
N16 C11 C10 123.2(7) . . ?
C12 C11 C10 107.6(6) . . ?
N8 C12 N3 127.5(6) . . ?
N8 C12 C11 124.0(6) . . ?
N3 C12 C11 108.5(6) . . ?
N8 C13 N4 129.1(7) . . ?
N8 C13 C14 123.4(7) . . ?
N4 C13 C14 107.5(6) . . ?
N9 C14 C15 124.6(7) . . ?
N9 C14 C13 127.0(7) . . ?
C15 C14 C13 108.5(6) . . ?
N10 C15 C14 124.3(7) . . ?
N10 C15 C16 128.6(7) . . ?
C14 C15 C16 107.1(6) . . ?
N5 C16 N4 128.9(6) . . ?
N5 C16 C15 123.1(6) . . ?
N4 C16 C15 108.0(6) . . ?
N11 C17 C21 124.0(7) . . ?
N11 C17 C18 127.6(7) . . ?
C21 C17 C18 108.4(6) . . ?
C37 C18 C19 119.2(7) . . ?
C37 C18 C17 134.6(7) . . ?
C19 C18 C17 106.2(6) . . ?
C40 C19 C20 124.3(7) . . ?
C40 C19 C18 123.7(7) . . ?
C20 C19 C18 112.0(6) . . ?
C43 C20 C19 117.5(7) . . ?
C43 C20 C21 136.2(7) . . ?
C19 C20 C21 106.3(6) . . ?
N12 C21 C17 124.7(6) . . ?
N12 C21 C20 128.2(7) . . ?
C17 C21 C20 107.1(6) . . ?
N13 C22 C26 123.7(7) . . ?
N13 C22 C23 128.1(7) . . ?
C26 C22 C23 108.2(6) . . ?
C44 C23 C24 117.8(7) . . ?
C44 C23 C22 135.8(8) . . ?
C24 C23 C22 106.3(7) . . ?
C47 C24 C23 125.3(8) . . ?
C47 C24 C25 123.0(8) . . ?
C23 C24 C25 111.6(7) . . ?
C50 C25 C24 119.5(7) . . ?
C50 C25 C26 134.9(8) . . ?
C24 C25 C26 105.5(7) . . ?
N14 C26 C22 123.5(7) . . ?
N14 C26 C25 128.3(7) . . ?
C22 C26 C25 108.2(6) . . ?
N15 C27 C31 123.9(7) . . ?
N15 C27 C28 127.8(7) . . ?
C31 C27 C28 108.4(6) . . ?
C51 C28 C29 119.4(7) . . ?
C51 C28 C27 135.3(7) . . ?
C29 C28 C27 105.3(7) . . ?
C54 C29 C30 123.9(8) . . ?
C54 C29 C28 123.5(8) . . ?
C30 C29 C28 112.6(7) . . ?
C57 C30 C29 119.3(8) . . ?
C57 C30 C31 134.3(8) . . ?
C29 C30 C31 106.4(7) . . ?
N16 C31 C27 124.0(7) . . ?
N16 C31 C30 128.5(7) . . ?
C27 C31 C30 107.4(6) . . ?
N9 C32 C36 123.3(7) . . ?
N9 C32 C33 128.3(7) . . ?
C36 C32 C33 108.4(7) . . ?
C58 C33 C34 118.9(7) . . ?
C58 C33 C32 135.2(8) . . ?
C34 C33 C32 105.9(7) . . ?
C61 C34 C35 124.0(8) . . ?
C61 C34 C33 123.6(8) . . ?
C35 C34 C33 112.4(7) . . ?
C64 C35 C34 119.0(7) . . ?
C64 C35 C36 135.9(7) . . ?
C34 C35 C36 105.0(7) . . ?
N10 C36 C32 124.5(7) . . ?
N10 C36 C35 127.2(7) . . ?
C32 C36 C35 108.2(6) . . ?
C18 C37 C38 118.6(7) . . ?
C39 C38 C37 122.4(8) . . ?
C38 C39 C40 120.8(8) . . ?
C19 C40 C41 115.7(7) . . ?
C19 C40 C39 115.3(7) . . ?
C41 C40 C39 129.0(7) . . ?
C42 C41 C40 121.4(7) . . ?
C41 C42 C43 122.1(7) . . ?
C20 C43 C42 119.0(7) . . ?
C23 C44 C45 118.0(9) . . ?
C46 C45 C44 123.1(9) . . ?
C45 C46 C47 121.0(9) . . ?
C24 C47 C48 116.7(8) . . ?
C24 C47 C46 114.6(8) . . ?
C48 C47 C46 128.6(8) . . ?
C49 C48 C47 120.6(8) . . ?
C48 C49 C50 122.1(9) . . ?
C25 C50 C49 118.0(8) . . ?
C28 C51 C52 117.9(8) . . ?
C53 C52 C51 122.5(8) . . ?
C52 C53 C54 121.0(8) . . ?
C29 C54 C55 116.0(8) . . ?
C29 C54 C53 115.6(8) . . ?
C55 C54 C53 128.4(8) . . ?
C56 C55 C54 120.3(9) . . ?
C55 C56 C57 123.3(9) . . ?
C30 C57 C56 117.1(9) . . ?
C33 C58 C59 118.1(8) . . ?
C60 C59 C58 122.4(9) . . ?
C59 C60 C61 120.8(8) . . ?
C34 C61 C62 116.2(8) . . ?
C34 C61 C60 116.2(8) . . ?
C62 C61 C60 127.6(8) . . ?
C63 C62 C61 120.0(8) . . ?
C62 C63 C64 122.5(9) . . ?
C35 C64 C63 118.4(8) . . ?
N201 P1 C201 108.0(4) . . ?
N201 P1 C207 115.0(3) . . ?
C201 P1 C207 108.1(4) . . ?
N201 P1 C213 109.5(3) . . ?
C201 P1 C213 106.2(4) . . ?
C207 P1 C213 109.5(4) . . ?
N201 P2 C31B 112.2(8) . . ?
N201 P2 C225 108.4(3) . . ?
C31B P2 C225 111.0(7) . . ?
N201 P2 C21B 116.2(6) . . ?
C31B P2 C21B 100.2(9) . . ?
C225 P2 C21B 108.6(5) . . ?
N201 P2 C21A 111.8(5) . . ?
C225 P2 C21A 102.6(5) . . ?
N201 P2 C31A 110.6(6) . . ?
C225 P2 C31A 106.1(5) . . ?
C21A P2 C31A 116.6(7) . . ?
P2 N201 P1 144.7(5) . . ?
C202 C201 C206 118.8(8) . . ?
C202 C201 P1 119.6(6) . . ?
C206 C201 P1 121.5(7) . . ?
C201 C202 C203 120.4(9) . . ?
C204 C203 C202 119.1(10) . . ?
C205 C204 C203 121.2(10) . . ?
C204 C205 C206 119.7(9) . . ?
C205 C206 C201 120.7(9) . . ?
C212 C207 C208 118.5(9) . . ?
C212 C207 P1 119.9(7) . . ?
C208 C207 P1 121.4(8) . . ?
C209 C208 C207 121.1(11) . . ?
C208 C209 C210 119.6(11) . . ?
C209 C210 C211 121.2(10) . . ?
C212 C211 C210 118.0(11) . . ?
C207 C212 C211 121.6(10) . . ?
C214 C213 C218 118.9(7) . . ?
C214 C213 P1 124.5(7) . . ?
C218 C213 P1 116.3(6) . . ?
C215 C214 C213 120.5(9) . . ?
C214 C215 C216 120.0(9) . . ?
C217 C216 C215 119.3(9) . . ?
C218 C217 C216 121.5(9) . . ?
C217 C218 C213 119.7(8) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A P2 122.1(7) . . ?
C26A C21A P2 117.9(7) . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B P2 122.7(7) . . ?
C26B C21B P2 117.3(7) . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C226 C225 C230 119.3(7) . . ?
C226 C225 P2 120.4(6) . . ?
C230 C225 P2 120.2(5) . . ?
C227 C226 C225 120.9(7) . . ?
C226 C227 C228 120.1(7) . . ?
C227 C228 C229 120.1(7) . . ?
C228 C229 C230 119.9(8) . . ?
C225 C230 C229 119.8(7) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A P2 121.5(8) . . ?
C36A C31A P2 118.5(8) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C36B C31B C32B 120.9(15) . . ?
C36B C31B P2 120.4(14) . . ?
C32B C31B P2 118.6(14) . . ?
C33B C32B C31B 118.2(15) . . ?
C32B C33B C34B 119.6(16) . . ?
C35B C34B C33B 120.0(17) . . ?
C34B C35B C36B 122.2(18) . . ?
C35B C36B C31B 119.2(17) . . ?
N301 P3 C313 109.8(3) . . ?
N301 P3 C307 114.3(4) . . ?
C313 P3 C307 109.4(4) . . ?
N301 P3 C301 109.5(3) . . ?
C313 P3 C301 106.0(3) . . ?
C307 P3 C301 107.5(4) . . ?
P3 N301 P3 141.1(6) . 2_655 ?
C306 C301 C302 119.4(8) . . ?
C306 C301 P3 122.0(7) . . ?
C302 C301 P3 118.4(7) . . ?
C301 C302 C303 118.9(10) . . ?
C304 C303 C302 120.7(12) . . ?
C305 C304 C303 119.3(11) . . ?
C306 C305 C304 121.2(12) . . ?
C305 C306 C301 120.4(11) . . ?
C308 C307 C312 119.2(8) . . ?
C308 C307 P3 117.8(7) . . ?
C312 C307 P3 123.1(7) . . ?
C307 C308 C309 120.6(11) . . ?
C308 C309 C310 118.9(12) . . ?
C311 C310 C309 119.8(11) . . ?
C310 C311 C312 121.8(12) . . ?
C311 C312 C307 119.7(11) . . ?
C318 C313 C314 118.3(7) . . ?
C318 C313 P3 120.9(5) . . ?
C314 C313 P3 120.9(6) . . ?
C315 C314 C313 120.4(8) . . ?
C314 C315 C316 120.1(8) . . ?
C317 C316 C315 120.2(8) . . ?
C316 C317 C318 120.0(8) . . ?
C313 C318 C317 121.0(7) . . ?
N401 P4 C401 113.7(4) . . ?
N401 P4 C41A 110.9(6) . . ?
C401 P4 C41A 101.9(6) . . ?
N401 P4 C41B 105.5(6) . . ?
C401 P4 C41B 109.5(6) . . ?
N401 P4 C407 112.2(2) . . ?
C401 P4 C407 111.1(4) . . ?
C41A P4 C407 106.3(6) . . ?
C41B P4 C407 104.2(6) . . ?
P4 N401 P4 158.6(7) 2 . ?
C406 C401 C402 118.8(7) . . ?
C406 C401 P4 122.0(6) . . ?
C402 C401 P4 118.7(6) . . ?
C403 C402 C401 120.1(8) . . ?
C404 C403 C402 121.0(9) . . ?
C403 C404 C405 120.0(9) . . ?
C406 C405 C404 119.8(8) . . ?
C405 C406 C401 120.3(8) . . ?
C408 C407 C412 118.7(7) . . ?
C408 C407 P4 125.0(6) . . ?
C412 C407 P4 116.3(6) . . ?
C407 C408 C409 121.2(8) . . ?
C408 C409 C410 119.1(8) . . ?
C411 C410 C409 120.3(8) . . ?
C410 C411 C412 120.2(8) . . ?
C411 C412 C407 120.4(8) . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A P4 121.8(9) . . ?
C46A C41A P4 118.1(9) . . ?
C43A C42A C41A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C42B C41B C46B 120.0 . . ?
C42B C41B P4 117.7(9) . . ?
C46B C41B P4 122.3(9) . . ?
C41B C42B C43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 117.9(6) . . ?
C6S C1S Cl1 121.5(6) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 123.0(6) . . ?
C3S C2S Cl2 117.0(6) . . ?
C4S C3S C2S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S C17S 121.5(11) . . ?
C16S C11S C17S 117.9(11) . . ?
C13S C12S C11S 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
N11S C17S C11S 152(2) . . ?
C02S C01S C06S 120.0 . . ?
C02S C01S C07S 121.7(12) . . ?
C06S C01S C07S 118.1(11) . . ?
C01S C02S C03S 120.0 . . ?
C04S C03S C02S 120.0 . . ?
C05S C04S C03S 120.0 . . ?
C06S C05S C04S 120.0 . . ?
C05S C06S C01S 120.0 . . ?
N01S C07S C01S 152(2) . . ?
Cl3 Cl3 C21S 166.1(10) 2 . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl3 118.2(6) . . ?
C26S C21S Cl3 121.8(6) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl4 123.0(6) . . ?
C23S C22S Cl4 116.9(6) . . ?
C24S C23S C22S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl7 118.4(6) . . ?
C56S C51S Cl7 121.6(6) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S Cl8 123.2(6) . . ?
C53S C52S Cl8 116.8(6) . . ?
C54S C53S C52S 120.0 . . ?
C55S C54S C53S 120.0 . . ?
C54S C55S C56S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl5 118.3(6) . . ?
C36S C31S Cl5 121.7(6) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl6 116.9(6) . . ?
C31S C32S Cl6 123.1(6) . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C82S C81S C86S 120.0 . . ?
C82S C81S C87S 121.4(12) . . ?
C86S C81S C87S 117.8(11) . . ?
C81S C82S C83S 120.0 . . ?
C82S C83S C84S 120.0 . . ?
C85S C84S C83S 120.0 . . ?
C86S C85S C84S 120.0 . . ?
C85S C86S C81S 120.0 . . ?
N81S C87S C81S 151(2) . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene'
_chemical_compound_source        no
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PPNTiONaphthalocyanine
_database_code_depnum_ccdc_archive 'CCDC 1518412'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'bis(triphenylphosphoranylidene ammonium titanyl naphthalocyanine radical anion o-dichlorobenzene solvate'
_chemical_name_common            no
_chemical_melting_point          'not  measured'
_chemical_formula_moiety         'C48 H24 N8 O Ti, C36 H30 N P2, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C96 H62 Cl4 N9 O P2 Ti'
_chemical_formula_weight         1609.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   15.1213(3)
_cell_length_b                   18.0169(3)
_cell_length_c                   29.1976(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.402(2)
_cell_angle_gamma                90
_cell_volume                     7869.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    51455
_cell_measurement_theta_min      1.8090
_cell_measurement_theta_max      29.4290


_exptl_crystal_description       prism
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             3316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.343
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling 
and absorption correction 
;

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?


_diffrn_reflns_number            100772
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         29.374
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20327
_reflns_number_gt                15449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+13.5578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20327
_refine_ls_number_parameters     1035
_refine_ls_number_restraints     1238
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx


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
Ti Ti 0.49822(3) 0.12874(3) 1.00240(2) 0.01508(11) Uani 1 1 d . U . . .
O O 0.47319(13) 0.21111(11) 0.98052(7) 0.0231(4) Uani 1 1 d . U . . .
N1 N 0.44317(15) 0.05506(13) 0.95246(8) 0.0179(4) Uani 1 1 d . U . . .
N2 N 0.61853(15) 0.10012(12) 0.98197(7) 0.0164(4) Uani 1 1 d . U . . .
N3 N 0.57026(15) 0.14441(12) 1.06749(8) 0.0168(4) Uani 1 1 d . U . . .
N4 N 0.39482(15) 0.10057(12) 1.03785(7) 0.0164(4) Uani 1 1 d . U . . .
N5 N 0.29280(15) 0.04825(12) 0.97268(8) 0.0176(4) Uani 1 1 d . U . . .
N6 N 0.56257(15) 0.04967(12) 0.90494(8) 0.0172(4) Uani 1 1 d . U . . .
N7 N 0.72077(15) 0.15118(12) 1.04715(8) 0.0188(4) Uani 1 1 d . U . . .
N8 N 0.44961(15) 0.15417(12) 1.11383(8) 0.0183(4) Uani 1 1 d . U . . .
C1 C 0.35185(18) 0.04037(14) 0.94415(9) 0.0174(5) Uani 1 1 d . U . . .
C2 C 0.32790(18) 0.01652(14) 0.89617(9) 0.0171(5) Uani 1 1 d . U . . .
C3 C 0.40725(18) 0.01690(14) 0.87580(9) 0.0172(5) Uani 1 1 d . U . . .
C4 C 0.47919(18) 0.04091(14) 0.91191(9) 0.0165(5) Uani 1 1 d . U . . .
C5 C 0.62751(18) 0.07580(14) 0.93784(9) 0.0165(5) Uani 1 1 d . U . . .
C6 C 0.71869(17) 0.08707(14) 0.93037(9) 0.0170(5) Uani 1 1 d . U . . .
C7 C 0.76465(18) 0.11773(14) 0.97202(9) 0.0177(5) Uani 1 1 d . U . . .
C8 C 0.70082(17) 0.12434(14) 1.00349(9) 0.0174(5) Uani 1 1 d . U . . .
C9 C 0.66149(18) 0.15747(14) 1.07571(9) 0.0178(5) Uani 1 1 d . U . . .
C10 C 0.68501(19) 0.18427(15) 1.12313(9) 0.0200(5) Uani 1 1 d . U . . .
C11 C 0.60539(19) 0.18601(15) 1.14308(9) 0.0194(5) Uani 1 1 d . U . . .
C12 C 0.53360(18) 0.15973(14) 1.10759(9) 0.0177(5) Uani 1 1 d . U . . .
C13 C 0.38494(18) 0.12656(14) 1.08137(9) 0.0172(5) Uani 1 1 d . U . . .
C14 C 0.29218(18) 0.12033(15) 1.08718(9) 0.0182(5) Uani 1 1 d . U . . .
C15 C 0.24745(18) 0.08618(14) 1.04620(9) 0.0175(5) Uani 1 1 d . U . . .
C16 C 0.31324(18) 0.07463(14) 1.01617(9) 0.0169(5) Uani 1 1 d . U . . .
C17 C 0.24617(18) 0.00135(15) 0.87063(10) 0.0203(5) Uani 1 1 d . U . . .
H17 H 0.1934 0.0008 0.8848 0.024 Uiso 1 1 calc R U . . .
C18 C 0.24243(19) -0.01348(15) 0.82278(10) 0.0209(5) Uani 1 1 d . U . . .
C19 C 0.1598(2) -0.02797(19) 0.79396(11) 0.0296(6) Uani 1 1 d . U . . .
H19 H 0.1061 -0.0297 0.8073 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1565(2) -0.0394(2) 0.74762(12) 0.0387(8) Uani 1 1 d . U . . .
H20 H 0.1009 -0.0497 0.7290 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2349(2) -0.0361(2) 0.72714(12) 0.0411(9) Uani 1 1 d . U . . .
H21 H 0.2315 -0.0426 0.6946 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3158(2) -0.0236(2) 0.75348(11) 0.0336(7) Uani 1 1 d . U . . .
H22 H 0.3683 -0.0226 0.7392 0.040 Uiso 1 1 calc R U . . .
C23 C 0.32260(19) -0.01223(16) 0.80200(10) 0.0218(5) Uani 1 1 d . U . . .
C24 C 0.40604(19) 0.00269(16) 0.82960(10) 0.0214(5) Uani 1 1 d . U . . .
H24 H 0.4598 0.0028 0.8163 0.026 Uiso 1 1 calc R U . . .
C25 C 0.76236(18) 0.07447(15) 0.89254(9) 0.0188(5) Uani 1 1 d . U . . .
H25 H 0.7309 0.0548 0.8647 0.023 Uiso 1 1 calc R U . . .
C26 C 0.85402(18) 0.09128(15) 0.89599(10) 0.0201(5) Uani 1 1 d . U . . .
C27 C 0.9034(2) 0.07741(17) 0.85888(11) 0.0256(6) Uani 1 1 d . U . . .
H27 H 0.8736 0.0576 0.8306 0.031 Uiso 1 1 calc R U . . .
C28 C 0.9926(2) 0.09212(19) 0.86314(12) 0.0334(7) Uani 1 1 d . U . . .
H28 H 1.0240 0.0828 0.8378 0.040 Uiso 1 1 calc R U . . .
C29 C 1.0391(2) 0.1212(2) 0.90486(13) 0.0365(7) Uani 1 1 d . U . . .
H29 H 1.1016 0.1302 0.9078 0.044 Uiso 1 1 calc R U . . .
C30 C 0.9936(2) 0.13617(19) 0.94097(11) 0.0305(6) Uani 1 1 d . U . . .
H30 H 1.0251 0.1566 0.9686 0.037 Uiso 1 1 calc R U . . .
C31 C 0.90037(19) 0.12204(16) 0.93819(10) 0.0217(5) Uani 1 1 d . U . . .
C32 C 0.85446(18) 0.13585(16) 0.97597(10) 0.0210(5) Uani 1 1 d . U . . .
H32 H 0.8846 0.1572 1.0037 0.025 Uiso 1 1 calc R U . . .
C33 C 0.7653(2) 0.20825(16) 1.14695(10) 0.0245(6) Uani 1 1 d . U . . .
H33 H 0.8182 0.2070 1.1330 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7669(2) 0.23488(16) 1.19291(10) 0.0249(6) Uani 1 1 d . U . . .
C35 C 0.8475(2) 0.2617(2) 1.21896(12) 0.0355(7) Uani 1 1 d . U . . .
H35 H 0.9010 0.2623 1.2055 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8486(3) 0.2867(2) 1.26339(12) 0.0423(8) Uani 1 1 d . U . . .
H36 H 0.9028 0.3044 1.2804 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7703(3) 0.2864(2) 1.28387(11) 0.0381(7) Uani 1 1 d . U . . .
H37 H 0.7720 0.3037 1.3147 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6916(2) 0.26135(19) 1.25983(11) 0.0341(7) Uani 1 1 d . U . . .
H38 H 0.6392 0.2613 1.2742 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6870(2) 0.23526(16) 1.21345(10) 0.0248(6) Uani 1 1 d . U . . .
C40 C 0.6053(2) 0.21049(16) 1.18762(10) 0.0244(6) Uani 1 1 d . U . . .
H40 H 0.5516 0.2109 1.2009 0.029 Uiso 1 1 calc R U . . .
C41 C 0.24420(19) 0.14280(15) 1.12189(9) 0.0211(5) Uani 1 1 d . U . . .
H41 H 0.2736 0.1664 1.1490 0.025 Uiso 1 1 calc R U . . .
C42 C 0.15173(19) 0.13010(16) 1.11629(10) 0.0232(5) Uani 1 1 d . U . . .
C43 C 0.0980(2) 0.15378(18) 1.15016(11) 0.0289(6) Uani 1 1 d . U . . .
H43 H 0.1257 0.1789 1.1771 0.035 Uiso 1 1 calc R U . . .
C44 C 0.0085(2) 0.1412(2) 1.14470(12) 0.0349(7) Uani 1 1 d . U . . .
H44 H -0.0252 0.1570 1.1679 0.042 Uiso 1 1 calc R U . . .
C45 C -0.0349(2) 0.10484(19) 1.10457(12) 0.0328(7) Uani 1 1 d . U . . .
H45 H -0.0977 0.0971 1.1008 0.039 Uiso 1 1 calc R U . . .
C46 C 0.0131(2) 0.08097(17) 1.07138(11) 0.0259(6) Uani 1 1 d . U . . .
H46 H -0.0166 0.0556 1.0450 0.031 Uiso 1 1 calc R U . . .
C47 C 0.10713(19) 0.09322(15) 1.07541(10) 0.0212(5) Uani 1 1 d . U . . .
C48 C 0.15660(19) 0.07163(15) 1.04048(10) 0.0200(5) Uani 1 1 d . U . . .
H48 H 0.1282 0.0474 1.0134 0.024 Uiso 1 1 calc R U . . .
P1 P 0.28407(5) 0.43705(4) 0.89973(3) 0.02076(15) Uani 1 1 d . U . . .
P2 P 0.46050(5) 0.44504(4) 0.86769(2) 0.01966(15) Uani 1 1 d . U . . .
N N 0.38214(16) 0.41245(13) 0.89247(8) 0.0228(5) Uani 1 1 d . U . . .
C201 C 0.23863(19) 0.36522(15) 0.93185(10) 0.0226(5) Uani 1 1 d . U . . .
C202 C 0.2941(2) 0.31273(16) 0.95601(11) 0.0255(6) Uani 1 1 d . U . . .
H202 H 0.3562 0.3124 0.9538 0.031 Uiso 1 1 calc R U . . .
C203 C 0.2590(2) 0.26064(17) 0.98347(11) 0.0305(7) Uani 1 1 d . U . . .
H203 H 0.2968 0.2242 0.9996 0.037 Uiso 1 1 calc R U . . .
C204 C 0.1695(2) 0.26188(19) 0.98732(13) 0.0381(8) Uani 1 1 d . U . . .
H204 H 0.1459 0.2270 1.0067 0.046 Uiso 1 1 calc R U . . .
C205 C 0.1136(2) 0.3139(2) 0.96298(15) 0.0450(9) Uani 1 1 d . U . . .
H205 H 0.0517 0.3142 0.9655 0.054 Uiso 1 1 calc R U . . .
C206 C 0.1475(2) 0.36507(19) 0.93509(13) 0.0362(8) Uani 1 1 d . U . . .
H206 H 0.1089 0.4002 0.9181 0.043 Uiso 1 1 calc R U . . .
C207 C 0.2824(2) 0.52085(16) 0.93321(10) 0.0242(5) Uani 1 1 d . U . . .
C208 C 0.2820(2) 0.51718(18) 0.98053(11) 0.0312(7) Uani 1 1 d . U . . .
H208 H 0.2755 0.4706 0.9949 0.037 Uiso 1 1 calc R U . . .
C209 C 0.2910(3) 0.5817(2) 1.00710(13) 0.0458(9) Uani 1 1 d . U . . .
H209 H 0.2907 0.5791 1.0396 0.055 Uiso 1 1 calc R U . . .
C210 C 0.3001(3) 0.6490(2) 0.98622(15) 0.0585(11) Uani 1 1 d . U . . .
H210 H 0.3059 0.6930 1.0043 0.070 Uiso 1 1 calc R U . . .
C211 C 0.3011(3) 0.6529(2) 0.93919(15) 0.0571(11) Uani 1 1 d . U . . .
H211 H 0.3077 0.6997 0.9250 0.068 Uiso 1 1 calc R U . . .
C212 C 0.2923(3) 0.58919(18) 0.91245(12) 0.0378(8) Uani 1 1 d . U . . .
H212 H 0.2930 0.5921 0.8800 0.045 Uiso 1 1 calc R U . . .
C213 C 0.2105(2) 0.44902(18) 0.84602(11) 0.0288(6) Uani 1 1 d . U . . .
C214 C 0.1445(3) 0.5033(2) 0.83912(14) 0.0462(9) Uani 1 1 d . U . . .
H214 H 0.1358 0.5362 0.8635 0.055 Uiso 1 1 calc R U . . .
C215 C 0.0910(3) 0.5090(3) 0.79587(17) 0.0645(11) Uani 1 1 d . U . . .
H215 H 0.0464 0.5464 0.7906 0.077 Uiso 1 1 calc R U . . .
C216 C 0.1032(3) 0.4604(3) 0.76098(15) 0.0660(11) Uani 1 1 d . U . . .
H216 H 0.0672 0.4646 0.7316 0.079 Uiso 1 1 calc R U . . .
C217 C 0.1669(3) 0.4062(3) 0.76837(14) 0.0638(11) Uani 1 1 d . U . . .
H217 H 0.1740 0.3725 0.7442 0.077 Uiso 1 1 calc R U . . .
C218 C 0.2208(3) 0.3999(2) 0.81039(12) 0.0440(8) Uani 1 1 d . U . . .
H218 H 0.2649 0.3620 0.8151 0.053 Uiso 1 1 calc R U . . .
C219 C 0.55089(19) 0.37973(15) 0.87695(10) 0.0213(5) Uani 1 1 d . U . . .
C220 C 0.6318(2) 0.39562(17) 0.86143(11) 0.0272(6) Uani 1 1 d . U . . .
H220 H 0.6388 0.4411 0.8459 0.033 Uiso 1 1 calc R U . . .
C221 C 0.7019(2) 0.34560(18) 0.86854(11) 0.0311(7) Uani 1 1 d . U . . .
H221 H 0.7566 0.3565 0.8576 0.037 Uiso 1 1 calc R U . . .
C222 C 0.6922(2) 0.27953(18) 0.89160(11) 0.0319(7) Uani 1 1 d . U . . .
H222 H 0.7403 0.2451 0.8964 0.038 Uiso 1 1 calc R U . . .
C223 C 0.6132(2) 0.26378(18) 0.90758(12) 0.0360(8) Uani 1 1 d . U . . .
H223 H 0.6070 0.2185 0.9235 0.043 Uiso 1 1 calc R U . . .
C224 C 0.5421(2) 0.31357(17) 0.90061(11) 0.0297(6) Uani 1 1 d . U . . .
H224 H 0.4878 0.3025 0.9119 0.036 Uiso 1 1 calc R U . . .
C225 C 0.50231(19) 0.53266(16) 0.89162(10) 0.0226(5) Uani 1 1 d . U . . .
C226 C 0.5024(2) 0.54307(19) 0.93900(11) 0.0339(7) Uani 1 1 d . U . . .
H226 H 0.4837 0.5041 0.9573 0.041 Uiso 1 1 calc R U . . .
C227 C 0.5297(3) 0.6105(2) 0.95939(12) 0.0400(8) Uani 1 1 d . U . . .
H227 H 0.5298 0.6176 0.9916 0.048 Uiso 1 1 calc R U . . .
C228 C 0.5568(2) 0.66701(18) 0.93289(12) 0.0350(7) Uani 1 1 d . U . . .
H228 H 0.5736 0.7136 0.9467 0.042 Uiso 1 1 calc R U . . .
C229 C 0.5595(2) 0.65635(17) 0.88646(12) 0.0346(7) Uani 1 1 d . U . . .
H229 H 0.5800 0.6951 0.8686 0.041 Uiso 1 1 calc R U . . .
C230 C 0.5325(2) 0.58915(16) 0.86560(11) 0.0278(6) Uani 1 1 d . U . . .
H230 H 0.5348 0.5819 0.8336 0.033 Uiso 1 1 calc R U . . .
C231 C 0.43053(19) 0.45559(16) 0.80583(10) 0.0218(5) Uani 1 1 d . U . . .
C232 C 0.3855(2) 0.51847(17) 0.78691(11) 0.0293(6) Uani 1 1 d . U . . .
H232 H 0.3734 0.5581 0.8066 0.035 Uiso 1 1 calc R U . . .
C233 C 0.3582(2) 0.52350(19) 0.73953(12) 0.0351(7) Uani 1 1 d . U . . .
H233 H 0.3288 0.5670 0.7267 0.042 Uiso 1 1 calc R U . . .
C234 C 0.3739(2) 0.46484(19) 0.71097(11) 0.0341(7) Uani 1 1 d . U . . .
H234 H 0.3554 0.4684 0.6785 0.041 Uiso 1 1 calc R U . . .
C235 C 0.4162(2) 0.40127(19) 0.72948(11) 0.0315(7) Uani 1 1 d . U . . .
H235 H 0.4255 0.3608 0.7099 0.038 Uiso 1 1 calc R U . . .
C236 C 0.4451(2) 0.39680(17) 0.77667(10) 0.0272(6) Uani 1 1 d . U . . .
H236 H 0.4750 0.3534 0.7893 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl -0.23401(8) 0.56749(8) 0.89814(6) 0.0827(4) Uani 1 1 d D U . . .
Cl2 Cl -0.08624(11) 0.44985(8) 0.93002(8) 0.1076(6) Uani 1 1 d D U . . .
C1S C -0.12459(12) 0.59464(9) 0.91341(11) 0.0562(9) Uani 1 1 d DG U . . .
C2S C -0.05952(12) 0.54268(10) 0.92959(12) 0.0659(11) Uani 1 1 d DG U . . .
C3S C 0.02798(12) 0.56537(13) 0.94402(13) 0.0863(15) Uani 1 1 d DG U . . .
H3S H 0.0724 0.5299 0.9551 0.104 Uiso 1 1 calc R U . . .
C4S C 0.05040(14) 0.64003(14) 0.94227(14) 0.0957(17) Uani 1 1 d DG U . . .
H4S H 0.1102 0.6555 0.9521 0.115 Uiso 1 1 calc R U . . .
C5S C -0.01467(17) 0.69200(12) 0.92609(13) 0.0906(16) Uani 1 1 d DG U . . .
H5S H 0.0007 0.7430 0.9249 0.109 Uiso 1 1 calc R U . . .
C6S C -0.10216(16) 0.66931(10) 0.91166(12) 0.0765(13) Uani 1 1 d DG U . . .
H6S H -0.1466 0.7048 0.9006 0.092 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2610(8) 0.1785(4) 0.7015(2) 0.077(3) Uani 0.231(3) 1 d D U P A 1
Cl4 Cl 0.4516(5) 0.1791(4) 0.7594(4) 0.080(3) Uani 0.231(3) 1 d D U P A 1
C11S C 0.2737(4) 0.1866(2) 0.7608(2) 0.0467(7) Uiso 0.231(3) 1 d DG U P A 1
C12S C 0.3585(4) 0.1858(5) 0.7867(2) 0.0467(7) Uiso 0.231(3) 1 d DG U P A 1
C13S C 0.3682(6) 0.1918(6) 0.8346(2) 0.0467(7) Uiso 0.231(3) 1 d DG U P A 1
H13S H 0.4261 0.1913 0.8523 0.056 Uiso 0.231(3) 1 calc R U P A 1
C14S C 0.2931(8) 0.1987(6) 0.8566(2) 0.0467(7) Uiso 0.231(3) 1 d DG U P A 1
H14S H 0.2997 0.2028 0.8894 0.056 Uiso 0.231(3) 1 calc R U P A 1
C15S C 0.2083(7) 0.1995(6) 0.8307(3) 0.0467(7) Uiso 0.231(3) 1 d DG U P A 1
H15S H 0.1570 0.2041 0.8458 0.056 Uiso 0.231(3) 1 calc R U P A 1
C16S C 0.1986(4) 0.1934(5) 0.7828(3) 0.0467(7) Uiso 0.231(3) 1 d DG U P A 1
H16S H 0.1407 0.1940 0.7651 0.056 Uiso 0.231(3) 1 calc R U P A 1
Cl5 Cl 0.2252(6) 0.1823(5) 0.7151(2) 0.123(4) Uani 0.355(3) 1 d D U P B 2
Cl6 Cl 0.4325(5) 0.1755(5) 0.7439(2) 0.106(4) Uani 0.355(3) 1 d D U P B 2
C21S C 0.2713(4) 0.1894(4) 0.77243(17) 0.0467(7) Uiso 0.355(3) 1 d DG U P B 2
C22S C 0.3635(4) 0.1878(5) 0.78519(16) 0.0467(7) Uiso 0.355(3) 1 d DG U P B 2
C23S C 0.4000(4) 0.1925(5) 0.83164(17) 0.0467(7) Uiso 0.355(3) 1 d DG U P B 2
H23S H 0.4630 0.1914 0.8404 0.056 Uiso 0.355(3) 1 calc R U P B 2
C24S C 0.3443(5) 0.1989(5) 0.86532(14) 0.0467(7) Uiso 0.355(3) 1 d DG U P B 2
H24S H 0.3692 0.2021 0.8971 0.056 Uiso 0.355(3) 1 calc R U P B 2
C25S C 0.2521(5) 0.2005(5) 0.8526(2) 0.0467(7) Uiso 0.355(3) 1 d DG U P B 2
H25S H 0.2140 0.2049 0.8756 0.056 Uiso 0.355(3) 1 calc R U P B 2
C26S C 0.2156(4) 0.1958(4) 0.8061(2) 0.0467(7) Uiso 0.355(3) 1 d DG U P B 2
H26S H 0.1525 0.1969 0.7974 0.056 Uiso 0.355(3) 1 calc R U P B 2
Cl7 Cl 0.2981(11) 0.1782(9) 0.7031(4) 0.095(8) Uani 0.139(3) 1 d D U P C 3
Cl8 Cl 0.4514(7) 0.1834(7) 0.7874(6) 0.128(7) Uani 0.139(3) 1 d D U P C 3
C31S C 0.2734(7) 0.1874(7) 0.7585(4) 0.0467(7) Uiso 0.139(3) 1 d DG U P C 3
C32S C 0.3415(7) 0.1899(7) 0.7960(4) 0.0467(7) Uiso 0.139(3) 1 d DG U P C 3
C33S C 0.3209(10) 0.1968(7) 0.8406(4) 0.0467(7) Uiso 0.139(3) 1 d DG U P C 3
H33S H 0.3675 0.1985 0.8663 0.056 Uiso 0.139(3) 1 calc R U P C 3
C34S C 0.2322(11) 0.2011(8) 0.8478(4) 0.0467(7) Uiso 0.139(3) 1 d DG U P C 3
H34S H 0.2181 0.2058 0.8784 0.056 Uiso 0.139(3) 1 calc R U P C 3
C35S C 0.1641(8) 0.1986(8) 0.8103(5) 0.0467(7) Uiso 0.139(3) 1 d DG U P C 3
H35S H 0.1034 0.2016 0.8152 0.056 Uiso 0.139(3) 1 calc R U P C 3
C36S C 0.1847(7) 0.1917(7) 0.7657(5) 0.0467(7) Uiso 0.139(3) 1 d DG U P C 3
H36S H 0.1381 0.1900 0.7400 0.056 Uiso 0.139(3) 1 calc R U P C 3
Cl9 Cl 0.1544(7) 0.1806(5) 0.7228(2) 0.151(5) Uani 0.275(3) 1 d D U P D 4
Cl10 Cl 0.3615(8) 0.1836(6) 0.7243(3) 0.156(6) Uani 0.275(3) 1 d D U P D 4
C41S C 0.2249(5) 0.1907(5) 0.77432(19) 0.0467(7) Uiso 0.275(3) 1 d DG U P D 4
C42S C 0.3170(5) 0.1889(5) 0.7752(2) 0.0467(7) Uiso 0.275(3) 1 d DG U P D 4
C43S C 0.3735(4) 0.1932(5) 0.8172(3) 0.0467(7) Uiso 0.275(3) 1 d DG U P D 4
H43S H 0.4365 0.1920 0.8178 0.056 Uiso 0.275(3) 1 calc R U P D 4
C44S C 0.3379(6) 0.1992(6) 0.8583(2) 0.0467(7) Uiso 0.275(3) 1 d DG U P D 4
H44S H 0.3765 0.2022 0.8870 0.056 Uiso 0.275(3) 1 calc R U P D 4
C45S C 0.2457(6) 0.2010(6) 0.85742(19) 0.0467(7) Uiso 0.275(3) 1 d DG U P D 4
H45S H 0.2214 0.2051 0.8855 0.056 Uiso 0.275(3) 1 calc R U P D 4
C46S C 0.1893(5) 0.1967(5) 0.8154(2) 0.0467(7) Uiso 0.275(3) 1 d DG U P D 4
H46S H 0.1263 0.1979 0.8148 0.056 Uiso 0.275(3) 1 calc R U P D 4


_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
Ti O 1.638(2) . ?
Ti N1 2.056(2) . ?
Ti N4 2.061(2) . ?
Ti N2 2.061(2) . ?
Ti N3 2.067(2) . ?
N1 C1 1.392(3) . ?
N1 C4 1.397(3) . ?
N2 C8 1.380(3) . ?
N2 C5 1.386(3) . ?
N3 C9 1.385(3) . ?
N3 C12 1.394(3) . ?
N4 C13 1.383(3) . ?
N4 C16 1.383(3) . ?
N5 C1 1.315(3) . ?
N5 C16 1.349(3) . ?
N6 C4 1.316(3) . ?
N6 C5 1.354(3) . ?
N7 C9 1.315(4) . ?
N7 C8 1.356(3) . ?
N8 C12 1.313(4) . ?
N8 C13 1.353(3) . ?
C1 C2 1.459(4) . ?
C2 C17 1.374(4) . ?
C2 C3 1.415(4) . ?
C3 C24 1.371(4) . ?
C3 C4 1.465(4) . ?
C5 C6 1.441(4) . ?
C6 C25 1.386(4) . ?
C6 C7 1.421(4) . ?
C7 C32 1.385(4) . ?
C7 C8 1.432(4) . ?
C9 C10 1.461(4) . ?
C10 C33 1.377(4) . ?
C10 C11 1.412(4) . ?
C11 C40 1.374(4) . ?
C11 C12 1.465(4) . ?
C13 C14 1.442(4) . ?
C14 C41 1.390(4) . ?
C14 C15 1.425(4) . ?
C15 C48 1.384(4) . ?
C15 C16 1.434(4) . ?
C17 C18 1.416(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(4) . ?
C18 C23 1.433(4) . ?
C19 C20 1.362(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.420(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.420(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(4) . ?
C26 C31 1.437(4) . ?
C27 C28 1.363(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.414(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.424(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(4) . ?
C34 C39 1.425(4) . ?
C35 C36 1.371(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.426(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.423(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.403(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.433(4) . ?
C42 C47 1.444(4) . ?
C43 C44 1.358(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.418(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.363(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.426(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.405(4) . ?
C48 H48 0.9500 . ?
P1 N 1.591(3) . ?
P1 C201 1.793(3) . ?
P1 C213 1.799(3) . ?
P1 C207 1.801(3) . ?
P2 N 1.588(3) . ?
P2 C219 1.794(3) . ?
P2 C225 1.803(3) . ?
P2 C231 1.807(3) . ?
C201 C202 1.387(4) . ?
C201 C206 1.395(4) . ?
C202 C203 1.389(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.374(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.386(5) . ?
C204 H204 0.9500 . ?
C205 C206 1.378(5) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.384(4) . ?
C207 C212 1.390(4) . ?
C208 C209 1.393(5) . ?
C208 H208 0.9500 . ?
C209 C210 1.373(6) . ?
C209 H209 0.9500 . ?
C210 C211 1.377(6) . ?
C210 H210 0.9500 . ?
C211 C212 1.384(5) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C213 C214 1.390(5) . ?
C213 C218 1.392(5) . ?
C214 C215 1.400(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.376(7) . ?
C215 H215 0.9500 . ?
C216 C217 1.366(7) . ?
C216 H216 0.9500 . ?
C217 C218 1.375(5) . ?
C217 H217 0.9500 . ?
C218 H218 0.9500 . ?
C219 C224 1.394(4) . ?
C219 C220 1.395(4) . ?
C220 C221 1.384(4) . ?
C220 H220 0.9500 . ?
C221 C222 1.386(4) . ?
C221 H221 0.9500 . ?
C222 C223 1.375(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.391(4) . ?
C223 H223 0.9500 . ?
C224 H224 0.9500 . ?
C225 C230 1.387(4) . ?
C225 C226 1.396(4) . ?
C226 C227 1.389(5) . ?
C226 H226 0.9500 . ?
C227 C228 1.376(5) . ?
C227 H227 0.9500 . ?
C228 C229 1.376(5) . ?
C228 H228 0.9500 . ?
C229 C230 1.390(4) . ?
C229 H229 0.9500 . ?
C230 H230 0.9500 . ?
C231 C232 1.394(4) . ?
C231 C236 1.397(4) . ?
C232 C233 1.388(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.388(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.383(5) . ?
C234 H234 0.9500 . ?
C235 C236 1.386(4) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
Cl1 C1S 1.7206(18) . ?
Cl2 C2S 1.7210(19) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
Cl3 C11S 1.721(2) . ?
Cl4 C12S 1.720(2) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C13S H13S 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14S 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
Cl5 C21S 1.721(2) . ?
Cl6 C22S 1.719(2) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9500 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9500 . ?
C26S H26S 0.9500 . ?
Cl7 C31S 1.720(2) . ?
Cl8 C32S 1.720(2) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C33S H33S 0.9500 . ?
C34S C35S 1.3900 . ?
C34S H34S 0.9500 . ?
C35S C36S 1.3900 . ?
C35S H35S 0.9500 . ?
C36S H36S 0.9500 . ?
Cl9 C41S 1.721(2) . ?
Cl10 C42S 1.720(2) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C43S H43S 0.9500 . ?
C44S C45S 1.3900 . ?
C44S H44S 0.9500 . ?
C45S C46S 1.3900 . ?
C45S H45S 0.9500 . ?
C46S H46S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Ti N1 105.18(10) . . ?
O Ti N4 105.67(10) . . ?
N1 Ti N4 86.49(9) . . ?
O Ti N2 106.10(10) . . ?
N1 Ti N2 85.20(9) . . ?
N4 Ti N2 148.24(9) . . ?
O Ti N3 107.19(10) . . ?
N1 Ti N3 147.63(9) . . ?
N4 Ti N3 84.74(9) . . ?
N2 Ti N3 86.07(9) . . ?
C1 N1 C4 108.5(2) . . ?
C1 N1 Ti 122.34(18) . . ?
C4 N1 Ti 123.45(17) . . ?
C8 N2 C5 108.6(2) . . ?
C8 N2 Ti 124.36(17) . . ?
C5 N2 Ti 123.95(17) . . ?
C9 N3 C12 109.2(2) . . ?
C9 N3 Ti 124.05(18) . . ?
C12 N3 Ti 125.34(18) . . ?
C13 N4 C16 109.0(2) . . ?
C13 N4 Ti 124.75(18) . . ?
C16 N4 Ti 123.02(17) . . ?
C1 N5 C16 123.4(2) . . ?
C4 N6 C5 123.0(2) . . ?
C9 N7 C8 123.2(2) . . ?
C12 N8 C13 123.1(2) . . ?
N5 C1 N1 128.1(2) . . ?
N5 C1 C2 122.9(2) . . ?
N1 C1 C2 108.9(2) . . ?
C17 C2 C3 121.6(2) . . ?
C17 C2 C1 131.1(3) . . ?
C3 C2 C1 107.2(2) . . ?
C24 C3 C2 121.5(2) . . ?
C24 C3 C4 131.7(3) . . ?
C2 C3 C4 106.6(2) . . ?
N6 C4 N1 127.6(2) . . ?
N6 C4 C3 123.5(2) . . ?
N1 C4 C3 108.9(2) . . ?
N6 C5 N2 127.6(2) . . ?
N6 C5 C6 123.5(2) . . ?
N2 C5 C6 108.8(2) . . ?
C25 C6 C7 121.0(2) . . ?
C25 C6 C5 132.5(3) . . ?
C7 C6 C5 106.5(2) . . ?
C32 C7 C6 120.9(3) . . ?
C32 C7 C8 132.2(3) . . ?
C6 C7 C8 106.9(2) . . ?
N7 C8 N2 127.1(2) . . ?
N7 C8 C7 123.7(2) . . ?
N2 C8 C7 109.2(2) . . ?
N7 C9 N3 129.0(2) . . ?
N7 C9 C10 122.4(2) . . ?
N3 C9 C10 108.6(2) . . ?
C33 C10 C11 121.8(3) . . ?
C33 C10 C9 131.1(3) . . ?
C11 C10 C9 107.1(2) . . ?
C40 C11 C10 121.1(3) . . ?
C40 C11 C12 132.0(3) . . ?
C10 C11 C12 106.8(2) . . ?
N8 C12 N3 127.8(2) . . ?
N8 C12 C11 123.9(2) . . ?
N3 C12 C11 108.3(2) . . ?
N8 C13 N4 127.2(2) . . ?
N8 C13 C14 124.2(2) . . ?
N4 C13 C14 108.6(2) . . ?
C41 C14 C15 120.2(3) . . ?
C41 C14 C13 133.1(3) . . ?
C15 C14 C13 106.6(2) . . ?
C48 C15 C14 121.6(3) . . ?
C48 C15 C16 131.6(3) . . ?
C14 C15 C16 106.8(2) . . ?
N5 C16 N4 128.1(2) . . ?
N5 C16 C15 122.9(2) . . ?
N4 C16 C15 108.9(2) . . ?
C2 C17 C18 118.4(3) . . ?
C2 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 C23 120.0(2) . . ?
C19 C18 C23 118.4(3) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 C18 120.0(3) . . ?
C22 C23 C18 118.5(3) . . ?
C3 C24 C23 118.5(3) . . ?
C3 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C6 C25 C26 119.1(3) . . ?
C6 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 C31 119.7(3) . . ?
C27 C26 C31 118.4(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 C26 120.3(3) . . ?
C30 C31 C26 118.2(3) . . ?
C7 C32 C31 118.8(3) . . ?
C7 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C10 C33 C34 118.4(3) . . ?
C10 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 C39 120.0(3) . . ?
C35 C34 C39 119.1(3) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C34 120.0(3) . . ?
C40 C39 C38 121.6(3) . . ?
C34 C39 C38 118.4(3) . . ?
C11 C40 C39 118.8(3) . . ?
C11 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C14 C41 C42 119.0(3) . . ?
C14 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 121.8(3) . . ?
C41 C42 C47 120.6(3) . . ?
C43 C42 C47 117.6(3) . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 121.8(3) . . ?
C48 C47 C42 119.6(3) . . ?
C46 C47 C42 118.6(3) . . ?
C15 C48 C47 119.0(3) . . ?
C15 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
N P1 C201 107.73(13) . . ?
N P1 C213 112.78(15) . . ?
C201 P1 C213 107.88(14) . . ?
N P1 C207 113.15(14) . . ?
C201 P1 C207 106.53(14) . . ?
C213 P1 C207 108.47(15) . . ?
N P2 C219 106.95(13) . . ?
N P2 C225 112.95(14) . . ?
C219 P2 C225 107.44(14) . . ?
N P2 C231 113.54(13) . . ?
C219 P2 C231 107.10(13) . . ?
C225 P2 C231 108.53(14) . . ?
P2 N P1 136.84(16) . . ?
C202 C201 C206 119.6(3) . . ?
C202 C201 P1 120.6(2) . . ?
C206 C201 P1 119.6(2) . . ?
C201 C202 C203 120.0(3) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0(3) . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.2(3) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
C206 C205 C204 120.3(3) . . ?
C206 C205 H205 119.9 . . ?
C204 C205 H205 119.9 . . ?
C205 C206 C201 119.8(3) . . ?
C205 C206 H206 120.1 . . ?
C201 C206 H206 120.1 . . ?
C208 C207 C212 119.6(3) . . ?
C208 C207 P1 120.3(2) . . ?
C212 C207 P1 119.7(2) . . ?
C207 C208 C209 120.1(3) . . ?
C207 C208 H208 119.9 . . ?
C209 C208 H208 119.9 . . ?
C210 C209 C208 119.8(4) . . ?
C210 C209 H209 120.1 . . ?
C208 C209 H209 120.1 . . ?
C209 C210 C211 120.3(4) . . ?
C209 C210 H210 119.8 . . ?
C211 C210 H210 119.8 . . ?
C210 C211 C212 120.3(4) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 H211 119.8 . . ?
C211 C212 C207 119.8(3) . . ?
C211 C212 H212 120.1 . . ?
C207 C212 H212 120.1 . . ?
C214 C213 C218 119.7(3) . . ?
C214 C213 P1 123.4(3) . . ?
C218 C213 P1 116.9(3) . . ?
C213 C214 C215 119.3(4) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
C216 C215 C214 119.9(4) . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C217 C216 C215 120.4(4) . . ?
C217 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C216 C217 C218 120.8(5) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C217 C218 C213 119.8(4) . . ?
C217 C218 H218 120.1 . . ?
C213 C218 H218 120.1 . . ?
C224 C219 C220 119.2(3) . . ?
C224 C219 P2 120.7(2) . . ?
C220 C219 P2 120.1(2) . . ?
C221 C220 C219 120.4(3) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C220 C221 C222 120.0(3) . . ?
C220 C221 H221 120.0 . . ?
C222 C221 H221 120.0 . . ?
C223 C222 C221 120.1(3) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C222 C223 C224 120.5(3) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
C223 C224 C219 119.8(3) . . ?
C223 C224 H224 120.1 . . ?
C219 C224 H224 120.1 . . ?
C230 C225 C226 119.5(3) . . ?
C230 C225 P2 123.7(2) . . ?
C226 C225 P2 116.8(2) . . ?
C227 C226 C225 119.9(3) . . ?
C227 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C228 C227 C226 120.0(3) . . ?
C228 C227 H227 120.0 . . ?
C226 C227 H227 120.0 . . ?
C229 C228 C227 120.3(3) . . ?
C229 C228 H228 119.8 . . ?
C227 C228 H228 119.8 . . ?
C228 C229 C230 120.3(3) . . ?
C228 C229 H229 119.9 . . ?
C230 C229 H229 119.9 . . ?
C225 C230 C229 119.9(3) . . ?
C225 C230 H230 120.0 . . ?
C229 C230 H230 120.0 . . ?
C232 C231 C236 119.1(3) . . ?
C232 C231 P2 121.2(2) . . ?
C236 C231 P2 119.4(2) . . ?
C233 C232 C231 120.3(3) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C232 C233 C234 119.8(3) . . ?
C232 C233 H233 120.1 . . ?
C234 C233 H233 120.1 . . ?
C235 C234 C233 120.4(3) . . ?
C235 C234 H234 119.8 . . ?
C233 C234 H234 119.8 . . ?
C234 C235 C236 119.8(3) . . ?
C234 C235 H235 120.1 . . ?
C236 C235 H235 120.1 . . ?
C235 C236 C231 120.5(3) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.18(6) . . ?
C6S C1S Cl1 119.75(6) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.85(6) . . ?
C1S C2S Cl2 120.12(6) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 120.34(17) . . ?
C16S C11S Cl3 119.66(17) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S Cl4 119.88(17) . . ?
C11S C12S Cl4 120.11(17) . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 120.46(16) . . ?
C26S C21S Cl5 119.54(17) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl6 120.15(16) . . ?
C23S C22S Cl6 119.77(17) . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C21S C26S H26S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl7 120.38(17) . . ?
C36S C31S Cl7 119.62(17) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl8 119.79(17) . . ?
C31S C32S Cl8 120.20(17) . . ?
C32S C33S C34S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C34S C33S H33S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C33S C34S H34S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C34S C35S H35S 120.0 . . ?
C36S C35S H35S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C35S C36S H36S 120.0 . . ?
C31S C36S H36S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl9 120.36(17) . . ?
C46S C41S Cl9 119.55(17) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl10 120.17(17) . . ?
C43S C42S Cl10 119.81(17) . . ?
C44S C43S C42S 120.0 . . ?
C44S C43S H43S 120.0 . . ?
C42S C43S H43S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C43S C44S H44S 120.0 . . ?
C45S C44S H44S 120.0 . . ?
C44S C45S C46S 120.0 . . ?
C44S C45S H45S 120.0 . . ?
C46S C45S H45S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C45S C46S H46S 120.0 . . ?
C41S C46S H46S 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N5 C1 N1 1.5(4) . . . . ?
C16 N5 C1 C2 -175.7(2) . . . . ?
C4 N1 C1 N5 -178.2(3) . . . . ?
Ti N1 C1 N5 -24.0(4) . . . . ?
C4 N1 C1 C2 -0.6(3) . . . . ?
Ti N1 C1 C2 153.53(18) . . . . ?
N5 C1 C2 C17 3.3(5) . . . . ?
N1 C1 C2 C17 -174.4(3) . . . . ?
N5 C1 C2 C3 178.0(2) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C17 C2 C3 C24 0.5(4) . . . . ?
C1 C2 C3 C24 -174.8(2) . . . . ?
C17 C2 C3 C4 175.5(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C5 N6 C4 N1 -0.8(4) . . . . ?
C5 N6 C4 C3 176.2(2) . . . . ?
C1 N1 C4 N6 178.1(3) . . . . ?
Ti N1 C4 N6 24.4(4) . . . . ?
C1 N1 C4 C3 0.7(3) . . . . ?
Ti N1 C4 C3 -153.06(18) . . . . ?
C24 C3 C4 N6 -3.9(5) . . . . ?
C2 C3 C4 N6 -178.1(2) . . . . ?
C24 C3 C4 N1 173.7(3) . . . . ?
C2 C3 C4 N1 -0.6(3) . . . . ?
C4 N6 C5 N2 -3.0(4) . . . . ?
C4 N6 C5 C6 -178.7(2) . . . . ?
C8 N2 C5 N6 -178.0(3) . . . . ?
Ti N2 C5 N6 -17.3(4) . . . . ?
C8 N2 C5 C6 -1.8(3) . . . . ?
Ti N2 C5 C6 158.96(17) . . . . ?
N6 C5 C6 C25 -1.7(5) . . . . ?
N2 C5 C6 C25 -178.1(3) . . . . ?
N6 C5 C6 C7 177.5(2) . . . . ?
N2 C5 C6 C7 1.1(3) . . . . ?
C25 C6 C7 C32 -0.1(4) . . . . ?
C5 C6 C7 C32 -179.4(2) . . . . ?
C25 C6 C7 C8 179.3(2) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C9 N7 C8 N2 0.3(4) . . . . ?
C9 N7 C8 C7 179.5(3) . . . . ?
C5 N2 C8 N7 -178.8(3) . . . . ?
Ti N2 C8 N7 20.5(4) . . . . ?
C5 N2 C8 C7 1.8(3) . . . . ?
Ti N2 C8 C7 -158.88(17) . . . . ?
C32 C7 C8 N7 -1.2(5) . . . . ?
C6 C7 C8 N7 179.5(2) . . . . ?
C32 C7 C8 N2 178.2(3) . . . . ?
C6 C7 C8 N2 -1.1(3) . . . . ?
C8 N7 C9 N3 -5.0(4) . . . . ?
C8 N7 C9 C10 177.9(2) . . . . ?
C12 N3 C9 N7 -178.8(3) . . . . ?
Ti N3 C9 N7 -11.7(4) . . . . ?
C12 N3 C9 C10 -1.4(3) . . . . ?
Ti N3 C9 C10 165.69(17) . . . . ?
N7 C9 C10 C33 1.3(5) . . . . ?
N3 C9 C10 C33 -176.3(3) . . . . ?
N7 C9 C10 C11 178.2(2) . . . . ?
N3 C9 C10 C11 0.6(3) . . . . ?
C33 C10 C11 C40 -1.3(4) . . . . ?
C9 C10 C11 C40 -178.6(3) . . . . ?
C33 C10 C11 C12 177.6(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C13 N8 C12 N3 4.9(4) . . . . ?
C13 N8 C12 C11 -176.9(2) . . . . ?
C9 N3 C12 N8 -179.9(3) . . . . ?
Ti N3 C12 N8 13.2(4) . . . . ?
C9 N3 C12 C11 1.6(3) . . . . ?
Ti N3 C12 C11 -165.29(17) . . . . ?
C40 C11 C12 N8 -0.9(5) . . . . ?
C10 C11 C12 N8 -179.7(2) . . . . ?
C40 C11 C12 N3 177.6(3) . . . . ?
C10 C11 C12 N3 -1.2(3) . . . . ?
C12 N8 C13 N4 -0.1(4) . . . . ?
C12 N8 C13 C14 -179.5(2) . . . . ?
C16 N4 C13 N8 177.7(3) . . . . ?
Ti N4 C13 N8 -22.1(4) . . . . ?
C16 N4 C13 C14 -2.8(3) . . . . ?
Ti N4 C13 C14 157.41(17) . . . . ?
N8 C13 C14 C41 5.1(5) . . . . ?
N4 C13 C14 C41 -174.4(3) . . . . ?
N8 C13 C14 C15 -177.7(2) . . . . ?
N4 C13 C14 C15 2.8(3) . . . . ?
C41 C14 C15 C48 -2.7(4) . . . . ?
C13 C14 C15 C48 179.7(2) . . . . ?
C41 C14 C15 C16 175.9(2) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C1 N5 C16 N4 3.1(4) . . . . ?
C1 N5 C16 C15 177.0(2) . . . . ?
C13 N4 C16 N5 176.3(3) . . . . ?
Ti N4 C16 N5 15.7(4) . . . . ?
C13 N4 C16 C15 1.7(3) . . . . ?
Ti N4 C16 C15 -158.89(17) . . . . ?
C48 C15 C16 N5 3.5(5) . . . . ?
C14 C15 C16 N5 -174.9(2) . . . . ?
C48 C15 C16 N4 178.4(3) . . . . ?
C14 C15 C16 N4 0.0(3) . . . . ?
C3 C2 C17 C18 -0.6(4) . . . . ?
C1 C2 C17 C18 173.5(3) . . . . ?
C2 C17 C18 C19 -178.6(3) . . . . ?
C2 C17 C18 C23 -0.2(4) . . . . ?
C17 C18 C19 C20 177.5(3) . . . . ?
C23 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C19 C20 C21 C22 2.0(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C24 -178.3(3) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C17 C18 C23 C24 1.0(4) . . . . ?
C19 C18 C23 C24 179.4(3) . . . . ?
C17 C18 C23 C22 -176.8(3) . . . . ?
C19 C18 C23 C22 1.6(4) . . . . ?
C2 C3 C24 C23 0.4(4) . . . . ?
C4 C3 C24 C23 -173.2(3) . . . . ?
C22 C23 C24 C3 176.7(3) . . . . ?
C18 C23 C24 C3 -1.1(4) . . . . ?
C7 C6 C25 C26 1.1(4) . . . . ?
C5 C6 C25 C26 -179.8(3) . . . . ?
C6 C25 C26 C27 178.0(3) . . . . ?
C6 C25 C26 C31 -0.9(4) . . . . ?
C25 C26 C27 C28 -178.2(3) . . . . ?
C31 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C30 -1.5(5) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C29 C30 C31 C32 178.3(3) . . . . ?
C29 C30 C31 C26 -0.1(5) . . . . ?
C25 C26 C31 C32 -0.4(4) . . . . ?
C27 C26 C31 C32 -179.3(3) . . . . ?
C25 C26 C31 C30 178.0(3) . . . . ?
C27 C26 C31 C30 -0.8(4) . . . . ?
C6 C7 C32 C31 -1.2(4) . . . . ?
C8 C7 C32 C31 179.7(3) . . . . ?
C30 C31 C32 C7 -177.0(3) . . . . ?
C26 C31 C32 C7 1.4(4) . . . . ?
C11 C10 C33 C34 0.4(4) . . . . ?
C9 C10 C33 C34 177.0(3) . . . . ?
C10 C33 C34 C35 -178.8(3) . . . . ?
C10 C33 C34 C39 0.9(4) . . . . ?
C33 C34 C35 C36 -179.5(3) . . . . ?
C39 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C33 C34 C39 C40 -1.3(4) . . . . ?
C35 C34 C39 C40 178.4(3) . . . . ?
C33 C34 C39 C38 179.1(3) . . . . ?
C35 C34 C39 C38 -1.2(4) . . . . ?
C37 C38 C39 C40 -178.6(3) . . . . ?
C37 C38 C39 C34 0.9(5) . . . . ?
C10 C11 C40 C39 0.8(4) . . . . ?
C12 C11 C40 C39 -177.8(3) . . . . ?
C34 C39 C40 C11 0.5(4) . . . . ?
C38 C39 C40 C11 180.0(3) . . . . ?
C15 C14 C41 C42 1.2(4) . . . . ?
C13 C14 C41 C42 178.0(3) . . . . ?
C14 C41 C42 C43 -178.2(3) . . . . ?
C14 C41 C42 C47 0.9(4) . . . . ?
C41 C42 C43 C44 -179.8(3) . . . . ?
C47 C42 C43 C44 1.0(5) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 1.1(5) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C45 C46 C47 C48 -177.3(3) . . . . ?
C45 C46 C47 C42 1.6(4) . . . . ?
C41 C42 C47 C48 -1.6(4) . . . . ?
C43 C42 C47 C48 177.6(3) . . . . ?
C41 C42 C47 C46 179.5(3) . . . . ?
C43 C42 C47 C46 -1.3(4) . . . . ?
C14 C15 C48 C47 2.0(4) . . . . ?
C16 C15 C48 C47 -176.2(3) . . . . ?
C46 C47 C48 C15 179.0(3) . . . . ?
C42 C47 C48 C15 0.1(4) . . . . ?
C219 P2 N P1 179.6(2) . . . . ?
C225 P2 N P1 61.6(3) . . . . ?
C231 P2 N P1 -62.5(3) . . . . ?
C201 P1 N P2 178.9(2) . . . . ?
C213 P1 N P2 59.9(3) . . . . ?
C207 P1 N P2 -63.7(3) . . . . ?
N P1 C201 C202 17.2(3) . . . . ?
C213 P1 C201 C202 139.2(3) . . . . ?
C207 P1 C201 C202 -104.5(3) . . . . ?
N P1 C201 C206 -167.1(3) . . . . ?
C213 P1 C201 C206 -45.1(3) . . . . ?
C207 P1 C201 C206 71.2(3) . . . . ?
C206 C201 C202 C203 -0.4(5) . . . . ?
P1 C201 C202 C203 175.3(2) . . . . ?
C201 C202 C203 C204 -1.1(5) . . . . ?
C202 C203 C204 C205 1.6(6) . . . . ?
C203 C204 C205 C206 -0.6(6) . . . . ?
C204 C205 C206 C201 -0.9(6) . . . . ?
C202 C201 C206 C205 1.4(5) . . . . ?
P1 C201 C206 C205 -174.4(3) . . . . ?
N P1 C207 C208 -94.5(3) . . . . ?
C201 P1 C207 C208 23.7(3) . . . . ?
C213 P1 C207 C208 139.6(3) . . . . ?
N P1 C207 C212 77.9(3) . . . . ?
C201 P1 C207 C212 -163.9(3) . . . . ?
C213 P1 C207 C212 -48.0(3) . . . . ?
C212 C207 C208 C209 0.3(5) . . . . ?
P1 C207 C208 C209 172.7(3) . . . . ?
C207 C208 C209 C210 0.1(6) . . . . ?
C208 C209 C210 C211 -0.4(7) . . . . ?
C209 C210 C211 C212 0.3(8) . . . . ?
C210 C211 C212 C207 0.1(7) . . . . ?
C208 C207 C212 C211 -0.4(6) . . . . ?
P1 C207 C212 C211 -172.8(3) . . . . ?
N P1 C213 C214 -144.4(3) . . . . ?
C201 P1 C213 C214 96.7(3) . . . . ?
C207 P1 C213 C214 -18.3(3) . . . . ?
N P1 C213 C218 36.5(3) . . . . ?
C201 P1 C213 C218 -82.3(3) . . . . ?
C207 P1 C213 C218 162.7(3) . . . . ?
C218 C213 C214 C215 -1.8(6) . . . . ?
P1 C213 C214 C215 179.2(3) . . . . ?
C213 C214 C215 C216 0.9(7) . . . . ?
C214 C215 C216 C217 0.4(7) . . . . ?
C215 C216 C217 C218 -1.0(7) . . . . ?
C216 C217 C218 C213 0.2(7) . . . . ?
C214 C213 C218 C217 1.2(6) . . . . ?
P1 C213 C218 C217 -179.7(3) . . . . ?
N P2 C219 C224 2.3(3) . . . . ?
C225 P2 C219 C224 123.9(3) . . . . ?
C231 P2 C219 C224 -119.7(3) . . . . ?
N P2 C219 C220 -176.1(2) . . . . ?
C225 P2 C219 C220 -54.6(3) . . . . ?
C231 P2 C219 C220 61.9(3) . . . . ?
C224 C219 C220 C221 1.4(5) . . . . ?
P2 C219 C220 C221 179.9(2) . . . . ?
C219 C220 C221 C222 -0.6(5) . . . . ?
C220 C221 C222 C223 -0.3(5) . . . . ?
C221 C222 C223 C224 0.3(5) . . . . ?
C222 C223 C224 C219 0.5(5) . . . . ?
C220 C219 C224 C223 -1.3(5) . . . . ?
P2 C219 C224 C223 -179.8(3) . . . . ?
N P2 C225 C230 -145.6(3) . . . . ?
C219 P2 C225 C230 96.7(3) . . . . ?
C231 P2 C225 C230 -18.8(3) . . . . ?
N P2 C225 C226 33.5(3) . . . . ?
C219 P2 C225 C226 -84.2(3) . . . . ?
C231 P2 C225 C226 160.3(2) . . . . ?
C230 C225 C226 C227 2.1(5) . . . . ?
P2 C225 C226 C227 -177.0(3) . . . . ?
C225 C226 C227 C228 0.0(6) . . . . ?
C226 C227 C228 C229 -2.0(6) . . . . ?
C227 C228 C229 C230 1.9(5) . . . . ?
C226 C225 C230 C229 -2.3(5) . . . . ?
P2 C225 C230 C229 176.8(3) . . . . ?
C228 C229 C230 C225 0.2(5) . . . . ?
N P2 C231 C232 84.1(3) . . . . ?
C219 P2 C231 C232 -158.0(3) . . . . ?
C225 P2 C231 C232 -42.3(3) . . . . ?
N P2 C231 C236 -89.7(3) . . . . ?
C219 P2 C231 C236 28.1(3) . . . . ?
C225 P2 C231 C236 143.8(2) . . . . ?
C236 C231 C232 C233 -2.1(5) . . . . ?
P2 C231 C232 C233 -176.0(3) . . . . ?
C231 C232 C233 C234 1.6(5) . . . . ?
C232 C233 C234 C235 0.3(5) . . . . ?
C233 C234 C235 C236 -1.5(5) . . . . ?
C234 C235 C236 C231 1.0(5) . . . . ?
C232 C231 C236 C235 0.9(5) . . . . ?
P2 C231 C236 C235 174.8(3) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
Cl1 C1S C2S C3S -176.9(3) . . . . ?
C6S C1S C2S Cl2 -177.9(3) . . . . ?
Cl1 C1S C2S Cl2 5.3(3) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
Cl2 C2S C3S C4S 177.9(3) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
Cl1 C1S C6S C5S 176.9(3) . . . . ?
C16S C11S C12S C13S 0.0 . . . . ?
Cl3 C11S C12S C13S -179.5(3) . . . . ?
C16S C11S C12S Cl4 -178.8(7) . . . . ?
Cl3 C11S C12S Cl4 1.7(8) . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
Cl4 C12S C13S C14S 178.8(7) . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C11S 0.0 . . . . ?
C12S C11S C16S C15S 0.0 . . . . ?
Cl3 C11S C16S C15S 179.5(3) . . . . ?
C26S C21S C22S C23S 0.0 . . . . ?
Cl5 C21S C22S C23S -179.1(7) . . . . ?
C26S C21S C22S Cl6 176.9(7) . . . . ?
Cl5 C21S C22S Cl6 -2.2(8) . . . . ?
C21S C22S C23S C24S 0.0 . . . . ?
Cl6 C22S C23S C24S -176.9(7) . . . . ?
C22S C23S C24S C25S 0.0 . . . . ?
C23S C24S C25S C26S 0.0 . . . . ?
C24S C25S C26S C21S 0.0 . . . . ?
C22S C21S C26S C25S 0.0 . . . . ?
Cl5 C21S C26S C25S 179.1(7) . . . . ?
C36S C31S C32S C33S 0.0 . . . . ?
Cl7 C31S C32S C33S -179.5(12) . . . . ?
C36S C31S C32S Cl8 179.2(11) . . . . ?
Cl7 C31S C32S Cl8 -0.3(12) . . . . ?
C31S C32S C33S C34S 0.0 . . . . ?
Cl8 C32S C33S C34S -179.2(11) . . . . ?
C32S C33S C34S C35S 0.0 . . . . ?
C33S C34S C35S C36S 0.0 . . . . ?
C34S C35S C36S C31S 0.0 . . . . ?
C32S C31S C36S C35S 0.0 . . . . ?
Cl7 C31S C36S C35S 179.5(12) . . . . ?
C46S C41S C42S C43S 0.0 . . . . ?
Cl9 C41S C42S C43S -176.6(8) . . . . ?
C46S C41S C42S Cl10 -178.5(8) . . . . ?
Cl9 C41S C42S Cl10 4.8(8) . . . . ?
C41S C42S C43S C44S 0.0 . . . . ?
Cl10 C42S C43S C44S 178.5(8) . . . . ?
C42S C43S C44S C45S 0.0 . . . . ?
C43S C44S C45S C46S 0.0 . . . . ?
C44S C45S C46S C41S 0.0 . . . . ?
C42S C41S C46S C45S 0.0 . . . . ?
Cl9 C41S C46S C45S 176.7(8) . . . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene'
_chemical_compound_source        no
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
