# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2004562'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

_audit_creation_date             2020-08-26T10:15:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C64 H100 Cl2 N4 O2 Si2 Ti2'
_chemical_formula_sum            'C64 H100 Cl2 N4 O2 Si2 Ti2'
_chemical_formula_weight         1180.35

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   21.982(2)
_cell_length_b                   14.2942(8)
_cell_length_c                   22.987(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.710(7)
_cell_angle_gamma                90
_cell_volume                     6561.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5684
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.56
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536

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

_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.953

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 134 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_number            16971
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             7799
_reflns_number_gt                4089
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+8.9382P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7799
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.082

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7681(2) 0.5290(3) 0.4838(2) 0.0320(10) Uani 1 1 d . . . . .
C2 C 0.8367(3) 0.5438(3) 0.5195(2) 0.0427(12) Uani 1 1 d . . . . .
C3 C 0.8724(3) 0.5875(4) 0.4887(3) 0.0529(14) Uani 1 1 d . . . . .
H3 H 0.918732 0.600292 0.512459 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8422(3) 0.6120(4) 0.4254(3) 0.0527(14) Uani 1 1 d . . . . .
H4 H 0.8674 0.642352 0.405928 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7761(3) 0.5931(3) 0.3903(3) 0.0495(13) Uani 1 1 d . . . . .
H5 H 0.756258 0.608181 0.345986 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7365(3) 0.5519(3) 0.4179(2) 0.0401(11) Uani 1 1 d . . . . .
C7 C 0.8716(3) 0.5155(4) 0.5889(3) 0.0560(15) Uani 1 1 d . . . . .
H7 H 0.843615 0.466619 0.597212 0.067 Uiso 1 1 calc R U . . .
C8 C 0.9402(3) 0.4727(7) 0.6035(4) 0.105(3) Uani 1 1 d . . . . .
H8A H 0.961838 0.454872 0.648754 0.158 Uiso 1 1 calc R U . . .
H8B H 0.934575 0.417098 0.576747 0.158 Uiso 1 1 calc R U . . .
H8C H 0.968056 0.518599 0.594255 0.158 Uiso 1 1 calc R U . . .
C9 C 0.8785(4) 0.5981(6) 0.6336(3) 0.103(3) Uani 1 1 d . . . . .
H9A H 0.901295 0.577476 0.678199 0.154 Uiso 1 1 calc R U . . .
H9B H 0.904638 0.647839 0.625462 0.154 Uiso 1 1 calc R U . . .
H9C H 0.833906 0.621973 0.625688 0.154 Uiso 1 1 calc R U . . .
C10 C 0.6645(3) 0.5324(4) 0.3753(2) 0.0484(13) Uani 1 1 d . . . . .
H10 H 0.643042 0.506768 0.402681 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6592(3) 0.4581(4) 0.3259(2) 0.0632(16) Uani 1 1 d . . . . .
H11A H 0.611965 0.446013 0.298405 0.095 Uiso 1 1 calc R U . . .
H11B H 0.681845 0.480211 0.299707 0.095 Uiso 1 1 calc R U . . .
H11C H 0.680543 0.400233 0.347891 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6248(4) 0.6189(5) 0.3410(3) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.578433 0.601043 0.314137 0.126 Uiso 1 1 calc R U . . .
H12B H 0.625556 0.665184 0.372726 0.126 Uiso 1 1 calc R U . . .
H12C H 0.645101 0.645946 0.31409 0.126 Uiso 1 1 calc R U . . .
C13 C 0.7157(2) 0.2997(3) 0.6561(2) 0.0300(9) Uani 1 1 d . . . . .
C14 C 0.6670(2) 0.2357(3) 0.6554(2) 0.0354(10) Uani 1 1 d . . . . .
C15 C 0.6834(3) 0.1769(3) 0.7089(3) 0.0509(14) Uani 1 1 d . . . . .
H15 H 0.651167 0.132985 0.709527 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7442(3) 0.1813(4) 0.7598(3) 0.0518(14) Uani 1 1 d . . . . .
H16 H 0.753238 0.142189 0.795913 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7915(3) 0.2405(4) 0.7594(2) 0.0457(12) Uani 1 1 d . . . . .
H17 H 0.834193 0.241101 0.794689 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7792(2) 0.3013(3) 0.7081(2) 0.0355(10) Uani 1 1 d . . . . .
C19 C 0.5979(2) 0.2290(3) 0.6008(2) 0.0440(12) Uani 1 1 d . . . . .
H19 H 0.595249 0.274319 0.566631 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5856(3) 0.1297(4) 0.5721(3) 0.0533(14) Uani 1 1 d . . . . .
H20A H 0.54081 0.126457 0.536853 0.08 Uiso 1 1 calc R U . . .
H20B H 0.619253 0.115065 0.555852 0.08 Uiso 1 1 calc R U . . .
H20C H 0.58888 0.084367 0.605242 0.08 Uiso 1 1 calc R U . . .
C21 C 0.5426(3) 0.2529(4) 0.6229(3) 0.0602(15) Uani 1 1 d . . . . .
H21A H 0.498708 0.247871 0.586514 0.09 Uiso 1 1 calc R U . . .
H21B H 0.544811 0.209163 0.656553 0.09 Uiso 1 1 calc R U . . .
H21C H 0.549022 0.316913 0.639689 0.09 Uiso 1 1 calc R U . . .
C22 C 0.8344(2) 0.3659(4) 0.7090(2) 0.0430(12) Uani 1 1 d . . . . .
H22 H 0.81298 0.413005 0.674213 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8845(3) 0.3122(5) 0.6928(3) 0.0711(18) Uani 1 1 d . . . . .
H23A H 0.919763 0.354714 0.693617 0.107 Uiso 1 1 calc R U . . .
H23B H 0.904319 0.262267 0.724349 0.107 Uiso 1 1 calc R U . . .
H23C H 0.861774 0.284757 0.650024 0.107 Uiso 1 1 calc R U . . .
C24 C 0.8696(3) 0.4204(4) 0.7715(3) 0.0672(17) Uani 1 1 d . . . . .
H24A H 0.836301 0.454633 0.781098 0.101 Uiso 1 1 calc R U . . .
H24B H 0.893737 0.376652 0.806429 0.101 Uiso 1 1 calc R U . . .
H24C H 0.901385 0.464673 0.766979 0.101 Uiso 1 1 calc R U . . .
C25 C 0.7009(3) 0.6582(3) 0.5238(3) 0.0536(14) Uani 1 1 d . . . . .
H25A H 0.67881 0.694206 0.545823 0.08 Uiso 1 1 calc R U . . .
H25B H 0.746952 0.680467 0.537434 0.08 Uiso 1 1 calc R U . . .
H25C H 0.676361 0.66646 0.47743 0.08 Uiso 1 1 calc R U . . .
C26 C 0.7016(2) 0.5550(3) 0.54049(19) 0.0294(9) Uani 1 1 d . . . . .
C27 C 0.6743(2) 0.5336(3) 0.58426(19) 0.0275(9) Uani 1 1 d . . . . .
H27 H 0.648072 0.581755 0.590937 0.033 Uiso 1 1 calc R U . . .
C28 C 0.67999(19) 0.4524(3) 0.61914(19) 0.0268(9) Uani 1 1 d . . . . .
C29 C 0.6642(2) 0.4617(3) 0.6765(2) 0.0353(10) Uani 1 1 d . . . . .
H29A H 0.649838 0.525905 0.679047 0.053 Uiso 1 1 calc R U . . .
H29B H 0.628179 0.418163 0.6724 0.053 Uiso 1 1 calc R U . . .
H29C H 0.704218 0.447107 0.715417 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5061(3) 0.3530(6) 0.3339(3) 0.099(3) Uani 1 1 d . . . . .
H30A H 0.458483 0.368734 0.311512 0.148 Uiso 1 1 calc R U . . .
H30B H 0.532111 0.392396 0.317729 0.148 Uiso 1 1 calc R U . . .
H30C H 0.512761 0.287065 0.326549 0.148 Uiso 1 1 calc R U . . .
C31 C 0.5222(3) 0.4981(4) 0.4335(3) 0.0698(18) Uani 1 1 d . . . . .
H31A H 0.474814 0.51484 0.410329 0.105 Uiso 1 1 calc R U . . .
H31B H 0.536212 0.508776 0.479457 0.105 Uiso 1 1 calc R U . . .
H31C H 0.549245 0.536936 0.418243 0.105 Uiso 1 1 calc R U . . .
C32 C 0.4817(3) 0.2987(4) 0.4448(3) 0.0685(17) Uani 1 1 d . . . . .
H32A H 0.434513 0.315256 0.420568 0.103 Uiso 1 1 calc R U . . .
H32B H 0.488531 0.233014 0.436749 0.103 Uiso 1 1 calc R U . . .
H32C H 0.494227 0.307737 0.490634 0.103 Uiso 1 1 calc R U . . .
Cl1 Cl 0.77104(7) 0.31582(8) 0.45787(6) 0.0455(3) Uani 1 1 d . . . . .
O1 O 0.61244(14) 0.3482(2) 0.45842(14) 0.0353(7) Uani 1 1 d . . . . .
Ti1 Ti 0.70015(3) 0.34960(5) 0.51449(3) 0.02215(18) Uani 1 1 d . . . . .
N1 N 0.72902(17) 0.4911(2) 0.51633(16) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.70078(16) 0.3701(2) 0.60595(15) 0.0239(7) Uani 1 1 d . . . . .
Si1 Si 0.53386(6) 0.37335(10) 0.41948(6) 0.0388(3) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(7) . ?
C1 C6 1.415(6) . ?
C1 N1 1.458(5) . ?
C2 C3 1.404(6) . ?
C2 C7 1.509(7) . ?
C3 C4 1.369(8) . ?
C3 H3 0.95 . ?
C4 C5 1.363(8) . ?
C4 H4 0.95 . ?
C5 C6 1.403(6) . ?
C5 H5 0.95 . ?
C6 C10 1.499(7) . ?
C7 C8 1.529(8) . ?
C7 C9 1.531(9) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.524(7) . ?
C10 C12 1.528(8) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.402(6) . ?
C13 C18 1.408(6) . ?
C13 N2 1.461(5) . ?
C14 C15 1.408(6) . ?
C14 C19 1.516(7) . ?
C15 C16 1.361(7) . ?
C15 H15 0.95 . ?
C16 C17 1.346(7) . ?
C16 H16 0.95 . ?
C17 C18 1.397(6) . ?
C17 H17 0.95 . ?
C18 C22 1.517(7) . ?
C19 C20 1.541(7) . ?
C19 C21 1.541(7) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.511(7) . ?
C22 C24 1.529(7) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.523(6) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.337(5) . ?
C26 C27 1.404(6) . ?
C27 C28 1.386(6) . ?
C27 H27 0.95 . ?
C28 N2 1.343(5) . ?
C28 C29 1.503(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si1 1.822(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.850(6) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.830(6) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
Cl1 Ti1 2.4600(12) . ?
Cl1 Ti1 2.4617(13) 7_656 ?
O1 Si1 1.619(3) . ?
O1 Ti1 1.817(3) . ?
Ti1 N1 2.115(3) . ?
Ti1 N2 2.117(3) . ?

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
C2 C1 C6 121.3(4) . . ?
C2 C1 N1 118.5(4) . . ?
C6 C1 N1 120.2(4) . . ?
C1 C2 C3 117.7(5) . . ?
C1 C2 C7 121.8(4) . . ?
C3 C2 C7 120.5(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.5(5) . . ?
C5 C6 C10 117.9(5) . . ?
C1 C6 C10 124.6(4) . . ?
C2 C7 C8 111.0(5) . . ?
C2 C7 C9 111.5(5) . . ?
C8 C7 C9 110.5(6) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.3(4) . . ?
C6 C10 C12 113.9(5) . . ?
C11 C10 C12 109.3(5) . . ?
C6 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.2(4) . . ?
C14 C13 N2 121.4(4) . . ?
C18 C13 N2 118.3(4) . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 C19 123.1(4) . . ?
C15 C14 C19 119.2(4) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.6(4) . . ?
C17 C18 C22 119.7(4) . . ?
C13 C18 C22 121.7(4) . . ?
C14 C19 C20 110.5(4) . . ?
C14 C19 C21 111.6(4) . . ?
C20 C19 C21 108.9(4) . . ?
C14 C19 H19 108.6 . . ?
C20 C19 H19 108.6 . . ?
C21 C19 H19 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 110.3(4) . . ?
C23 C22 C24 110.8(5) . . ?
C18 C22 C24 114.3(4) . . ?
C23 C22 H22 107 . . ?
C18 C22 H22 107 . . ?
C24 C22 H22 107 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.4(4) . . ?
N1 C26 C25 121.1(4) . . ?
C27 C26 C25 115.4(4) . . ?
C28 C27 C26 129.4(4) . . ?
C28 C27 H27 115.3 . . ?
C26 C27 H27 115.3 . . ?
N2 C28 C27 124.1(4) . . ?
N2 C28 C29 120.1(4) . . ?
C27 C28 C29 115.8(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Ti1 Cl1 Ti1 101.74(4) . 7_656 ?
Si1 O1 Ti1 163.80(19) . . ?
O1 Ti1 N1 104.18(14) . . ?
O1 Ti1 N2 105.69(13) . . ?
N1 Ti1 N2 88.32(12) . . ?
O1 Ti1 Cl1 109.97(10) . . ?
N1 Ti1 Cl1 86.97(9) . . ?
N2 Ti1 Cl1 144.10(10) . . ?
O1 Ti1 Cl1 104.77(11) . 7_656 ?
N1 Ti1 Cl1 150.56(10) . 7_656 ?
N2 Ti1 Cl1 88.98(9) . 7_656 ?
Cl1 Ti1 Cl1 78.26(4) . 7_656 ?
C26 N1 C1 115.1(3) . . ?
C26 N1 Ti1 118.6(3) . . ?
C1 N1 Ti1 125.5(3) . . ?
C28 N2 C13 114.2(3) . . ?
C28 N2 Ti1 118.9(3) . . ?
C13 N2 Ti1 126.5(2) . . ?
O1 Si1 C30 111.1(2) . . ?
O1 Si1 C32 111.1(2) . . ?
C30 Si1 C32 106.2(3) . . ?
O1 Si1 C31 108.1(2) . . ?
C30 Si1 C31 109.5(4) . . ?
C32 Si1 C31 110.8(3) . . ?

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
C6 C1 C2 C3 3.9(7) . . . . ?
N1 C1 C2 C3 -174.8(4) . . . . ?
C6 C1 C2 C7 -177.0(4) . . . . ?
N1 C1 C2 C7 4.3(7) . . . . ?
C1 C2 C3 C4 -2.3(8) . . . . ?
C7 C2 C3 C4 178.6(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C4 C5 C6 C10 -179.2(5) . . . . ?
C2 C1 C6 C5 -2.3(6) . . . . ?
N1 C1 C6 C5 176.4(4) . . . . ?
C2 C1 C6 C10 175.7(4) . . . . ?
N1 C1 C6 C10 -5.6(7) . . . . ?
C1 C2 C7 C8 139.3(6) . . . . ?
C3 C2 C7 C8 -41.6(7) . . . . ?
C1 C2 C7 C9 -97.0(6) . . . . ?
C3 C2 C7 C9 82.1(6) . . . . ?
C5 C6 C10 C11 65.9(6) . . . . ?
C1 C6 C10 C11 -112.1(5) . . . . ?
C5 C6 C10 C12 -57.4(6) . . . . ?
C1 C6 C10 C12 124.6(5) . . . . ?
C18 C13 C14 C15 2.3(6) . . . . ?
N2 C13 C14 C15 -173.5(4) . . . . ?
C18 C13 C14 C19 -179.1(4) . . . . ?
N2 C13 C14 C19 5.2(6) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C19 C14 C15 C16 -178.7(4) . . . . ?
C14 C15 C16 C17 -2.2(8) . . . . ?
C15 C16 C17 C18 2.2(8) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
C16 C17 C18 C22 -179.0(4) . . . . ?
C14 C13 C18 C17 -2.4(6) . . . . ?
N2 C13 C18 C17 173.5(4) . . . . ?
C14 C13 C18 C22 176.8(4) . . . . ?
N2 C13 C18 C22 -7.3(6) . . . . ?
C13 C14 C19 C20 121.6(5) . . . . ?
C15 C14 C19 C20 -59.7(6) . . . . ?
C13 C14 C19 C21 -117.1(5) . . . . ?
C15 C14 C19 C21 61.5(6) . . . . ?
C17 C18 C22 C23 77.0(6) . . . . ?
C13 C18 C22 C23 -102.1(5) . . . . ?
C17 C18 C22 C24 -48.6(6) . . . . ?
C13 C18 C22 C24 132.3(5) . . . . ?
N1 C26 C27 C28 12.7(7) . . . . ?
C25 C26 C27 C28 -164.7(5) . . . . ?
C26 C27 C28 N2 -16.3(7) . . . . ?
C26 C27 C28 C29 161.0(4) . . . . ?
Si1 O1 Ti1 N1 -44.0(8) . . . . ?
Si1 O1 Ti1 N2 48.2(8) . . . . ?
Si1 O1 Ti1 Cl1 -136.0(7) . . . . ?
Si1 O1 Ti1 Cl1 141.4(7) . . . 7_656 ?
C27 C26 N1 C1 -166.4(4) . . . . ?
C25 C26 N1 C1 10.9(6) . . . . ?
C27 C26 N1 Ti1 23.5(5) . . . . ?
C25 C26 N1 Ti1 -159.2(4) . . . . ?
C2 C1 N1 C26 91.0(5) . . . . ?
C6 C1 N1 C26 -87.7(5) . . . . ?
C2 C1 N1 Ti1 -99.6(4) . . . . ?
C6 C1 N1 Ti1 81.6(5) . . . . ?
C27 C28 N2 C13 168.3(4) . . . . ?
C29 C28 N2 C13 -8.9(5) . . . . ?
C27 C28 N2 Ti1 -17.4(5) . . . . ?
C29 C28 N2 Ti1 165.4(3) . . . . ?
C14 C13 N2 C28 92.2(5) . . . . ?
C18 C13 N2 C28 -83.6(4) . . . . ?
C14 C13 N2 Ti1 -81.6(4) . . . . ?
C18 C13 N2 Ti1 102.6(4) . . . . ?
Ti1 O1 Si1 C30 139.9(8) . . . . ?
Ti1 O1 Si1 C32 -102.1(8) . . . . ?
Ti1 O1 Si1 C31 19.7(8) . . . . ?



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

data_11
_database_code_depnum_ccdc_archive 'CCDC 2004564'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

_audit_creation_date             2020-08-26T11:28:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C52 H88 Cl1 N2 O2 P2 Si1 Ti1, 0.5(C6 H14)'
_chemical_formula_sum            'C55 H95 Cl N2 O2 P2 Si Ti'
_chemical_formula_weight         989.7

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9454(4)
_cell_length_b                   10.3200(5)
_cell_length_c                   27.9616(10)
_cell_angle_alpha                100.356(3)
_cell_angle_beta                 91.107(3)
_cell_angle_gamma                95.680(3)
_cell_volume                     2807.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13197
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.58
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076

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

_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.96

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 337 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_number            26152
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_coverage         0
_reflns_number_total             13376
_reflns_number_gt                8910
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1591P)²+4.2384P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.013(2)
_refine_ls_number_reflns         13376
_refine_ls_number_parameters     598
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.2881
_refine_ls_wR_factor_gt          0.2533
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.132

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2440(4) 0.4555(4) 0.68560(15) 0.0322(8) Uani 1 1 d . . . . .
C2 C 0.3165(4) 0.3668(4) 0.70559(16) 0.0352(9) Uani 1 1 d . . . . .
C3 C 0.2584(4) 0.2363(4) 0.70052(17) 0.0375(9) Uani 1 1 d . . . . .
H3 H 0.305175 0.174211 0.7138 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1351(5) 0.1951(4) 0.67678(17) 0.0387(9) Uani 1 1 d . . . . .
H4 H 0.097312 0.105639 0.673756 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0665(4) 0.2847(4) 0.65737(17) 0.0395(10) Uani 1 1 d . . . . .
H5 H -0.018758 0.255373 0.641068 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1179(4) 0.4167(4) 0.66089(16) 0.0349(9) Uani 1 1 d . . . . .
C7 C 0.4549(4) 0.4065(4) 0.73033(17) 0.0365(9) Uani 1 1 d . . . . .
H7 H 0.474107 0.504619 0.733333 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4640(5) 0.3749(5) 0.78139(18) 0.0459(11) Uani 1 1 d . . . . .
H8A H 0.55398 0.407536 0.796125 0.069 Uiso 1 1 calc R U . . .
H8B H 0.44865 0.278802 0.779594 0.069 Uiso 1 1 calc R U . . .
H8C H 0.395249 0.417906 0.801285 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5635(5) 0.3424(5) 0.69862(19) 0.0441(10) Uani 1 1 d . . . . .
H9A H 0.652679 0.370094 0.714763 0.066 Uiso 1 1 calc R U . . .
H9B H 0.561717 0.370485 0.666959 0.066 Uiso 1 1 calc R U . . .
H9C H 0.545363 0.245794 0.69389 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0467(5) 0.5086(4) 0.6348(2) 0.0446(11) Uani 1 1 d . . . . .
H10 H 0.086504 0.601545 0.647634 0.054 Uiso 1 1 calc R U . . .
C11 C -0.1050(6) 0.5012(7) 0.6415(2) 0.0609(15) Uani 1 1 d . . . . .
H11A H -0.143687 0.564964 0.624512 0.091 Uiso 1 1 calc R U . . .
H11B H -0.122807 0.522376 0.676213 0.091 Uiso 1 1 calc R U . . .
H11C H -0.146415 0.411624 0.627977 0.091 Uiso 1 1 calc R U . . .
C12 C 0.0698(7) 0.4777(8) 0.5806(2) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.028137 0.541298 0.564402 0.114 Uiso 1 1 calc R U . . .
H12B H 0.028888 0.387807 0.567144 0.114 Uiso 1 1 calc R U . . .
H12C H 0.167072 0.483916 0.575192 0.114 Uiso 1 1 calc R U . . .
C13 C 0.4220(5) 0.5330(4) 0.61704(17) 0.0396(10) Uani 1 1 d . . . . .
H13A H 0.39279 0.555749 0.586179 0.059 Uiso 1 1 calc R U . . .
H13B H 0.382636 0.443301 0.61898 0.059 Uiso 1 1 calc R U . . .
H13C H 0.520843 0.536887 0.618824 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3756(4) 0.6295(4) 0.65853(15) 0.0327(8) Uani 1 1 d . . . . .
C15 C 0.4240(4) 0.7769(4) 0.66451(15) 0.0321(8) Uani 1 1 d . . . . .
H15 H 0.341207 0.822483 0.673094 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4706(4) 0.8238(4) 0.61816(15) 0.0327(8) Uani 1 1 d . . . . .
C17 C 0.4030(4) 0.9394(4) 0.60597(16) 0.0353(9) Uani 1 1 d . . . . .
H17A H 0.411192 1.011712 0.634189 0.053 Uiso 1 1 calc R U . . .
H17B H 0.307112 0.911334 0.597511 0.053 Uiso 1 1 calc R U . . .
H17C H 0.44674 0.969904 0.578316 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5970(5) 0.7886(4) 0.54614(16) 0.0346(9) Uani 1 1 d . . . . .
C19 C 0.7364(5) 0.8265(4) 0.54122(17) 0.0386(9) Uani 1 1 d . . . . .
C20 C 0.7834(5) 0.8353(4) 0.49523(18) 0.0432(10) Uani 1 1 d . . . . .
H20 H 0.876334 0.861609 0.491625 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6963(5) 0.8062(4) 0.45476(18) 0.0439(11) Uani 1 1 d . . . . .
H21 H 0.729371 0.811714 0.423466 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5605(5) 0.7688(4) 0.46004(17) 0.0420(10) Uani 1 1 d . . . . .
H22 H 0.501089 0.750397 0.432076 0.05 Uiso 1 1 calc R U . . .
C23 C 0.5084(5) 0.7575(4) 0.50530(17) 0.0384(9) Uani 1 1 d . . . . .
C24 C 0.8288(5) 0.8620(5) 0.58611(18) 0.0429(10) Uani 1 1 d . . . . .
H24 H 0.797345 0.802163 0.608985 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9781(5) 0.8459(6) 0.5775(2) 0.0579(14) Uani 1 1 d . . . . .
H25A H 1.027169 0.855339 0.608916 0.087 Uiso 1 1 calc R U . . .
H25B H 1.0163 0.914006 0.559914 0.087 Uiso 1 1 calc R U . . .
H25C H 0.986515 0.757998 0.558314 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8151(5) 1.0047(5) 0.61162(18) 0.0468(11) Uani 1 1 d . . . . .
H26A H 0.869514 1.024459 0.642135 0.07 Uiso 1 1 calc R U . . .
H26B H 0.720031 1.014301 0.618591 0.07 Uiso 1 1 calc R U . . .
H26C H 0.847012 1.066322 0.590395 0.07 Uiso 1 1 calc R U . . .
C27 C 0.3587(4) 0.7105(4) 0.50754(16) 0.0359(9) Uani 1 1 d . . . . .
H27 H 0.336186 0.717632 0.542556 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3263(5) 0.5655(5) 0.48264(17) 0.0419(10) Uani 1 1 d . . . . .
H28A H 0.230507 0.537341 0.486106 0.063 Uiso 1 1 calc R U . . .
H28B H 0.382107 0.509847 0.497874 0.063 Uiso 1 1 calc R U . . .
H28C H 0.345634 0.556456 0.448034 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2692(6) 0.7970(5) 0.48454(19) 0.0501(12) Uani 1 1 d . . . . .
H29A H 0.173963 0.768892 0.488978 0.075 Uiso 1 1 calc R U . . .
H29B H 0.285833 0.787551 0.449714 0.075 Uiso 1 1 calc R U . . .
H29C H 0.290653 0.889813 0.500207 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5235(4) 0.8245(4) 0.71053(15) 0.0318(8) Uani 1 1 d . . . . .
C31 C 0.5574(4) 0.9753(4) 0.71620(16) 0.0346(9) Uani 1 1 d . . . . .
H31A H 0.595912 0.996046 0.685742 0.041 Uiso 1 1 calc R U . . .
H31B H 0.472971 1.018539 0.721348 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6568(5) 1.0316(4) 0.75824(19) 0.0435(10) Uani 1 1 d . . . . .
H32A H 0.614199 1.021333 0.789242 0.052 Uiso 1 1 calc R U . . .
H32B H 0.680284 1.127387 0.758828 0.052 Uiso 1 1 calc R U . . .
C33 C 0.7849(5) 0.9616(5) 0.7537(2) 0.0465(11) Uani 1 1 d . . . . .
H33A H 0.833811 0.981875 0.725013 0.056 Uiso 1 1 calc R U . . .
H33B H 0.844718 0.995011 0.782948 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7526(4) 0.8125(5) 0.74843(18) 0.0411(10) Uani 1 1 d . . . . .
H34A H 0.837292 0.769648 0.74334 0.049 Uiso 1 1 calc R U . . .
H34B H 0.714063 0.791729 0.77889 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6533(4) 0.7562(4) 0.70623(17) 0.0361(9) Uani 1 1 d . . . . .
H35A H 0.630905 0.660199 0.70536 0.043 Uiso 1 1 calc R U . . .
H35B H 0.695995 0.76756 0.675344 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1013(4) 0.5792(4) 0.83081(16) 0.0331(8) Uani 1 1 d . . . . .
C37 C 0.0958(5) 0.4337(4) 0.83731(17) 0.0384(9) Uani 1 1 d . . . . .
H37A H 0.188947 0.411016 0.842184 0.046 Uiso 1 1 calc R U . . .
H37B H 0.045531 0.422579 0.866768 0.046 Uiso 1 1 calc R U . . .
C38 C 0.0278(5) 0.3392(4) 0.79353(17) 0.0395(10) Uani 1 1 d . . . . .
H38A H 0.083144 0.343049 0.764672 0.047 Uiso 1 1 calc R U . . .
H38B H 0.0215 0.247506 0.799848 0.047 Uiso 1 1 calc R U . . .
C39 C -0.1131(5) 0.3753(4) 0.7832(2) 0.0455(11) Uani 1 1 d . . . . .
H39A H -0.153296 0.315805 0.753543 0.055 Uiso 1 1 calc R U . . .
H39B H -0.171184 0.362245 0.810667 0.055 Uiso 1 1 calc R U . . .
C40 C -0.1095(5) 0.5181(4) 0.77612(18) 0.0422(10) Uani 1 1 d . . . . .
H40A H -0.203031 0.539905 0.771349 0.051 Uiso 1 1 calc R U . . .
H40B H -0.059781 0.528937 0.74653 0.051 Uiso 1 1 calc R U . . .
C41 C -0.0412(4) 0.6134(4) 0.81990(17) 0.0379(9) Uani 1 1 d . . . . .
H41A H -0.096587 0.609659 0.84875 0.045 Uiso 1 1 calc R U . . .
H41B H -0.035743 0.704919 0.8134 0.045 Uiso 1 1 calc R U . . .
C42 C -0.0622(6) 0.5613(6) 0.9495(2) 0.0557(13) Uani 1 1 d . . . . .
H42A H 0.001114 0.494081 0.948824 0.084 Uiso 1 1 calc R U . . .
H42B H -0.125467 0.536352 0.921264 0.084 Uiso 1 1 calc R U . . .
H42C H -0.112597 0.567613 0.979433 0.084 Uiso 1 1 calc R U . . .
C43 C -0.0978(5) 0.8392(6) 0.94298(19) 0.0499(12) Uani 1 1 d . . . . .
H43A H -0.05573 0.930856 0.949683 0.075 Uiso 1 1 calc R U . . .
H43B H -0.166954 0.827449 0.966778 0.075 Uiso 1 1 calc R U . . .
H43C H -0.139894 0.819481 0.910142 0.075 Uiso 1 1 calc R U . . .
C44 C 0.1331(5) 0.7794(5) 1.00600(17) 0.0472(11) Uani 1 1 d . . . . .
H44A H 0.185898 0.864513 1.005606 0.071 Uiso 1 1 calc R U . . .
H44B H 0.194319 0.713157 1.010205 0.071 Uiso 1 1 calc R U . . .
H44C H 0.071275 0.789279 1.032993 0.071 Uiso 1 1 calc R U . . .
C45 C 0.2283(5) 1.0085(4) 0.87483(16) 0.0386(9) Uani 1 1 d . . . . .
C46 C 0.0805(5) 0.9864(4) 0.85603(17) 0.0401(10) Uani 1 1 d . . . . .
H46A H 0.076667 0.955024 0.820763 0.06 Uiso 1 1 calc R U . . .
H46B H 0.039626 1.070011 0.863417 0.06 Uiso 1 1 calc R U . . .
H46C H 0.030726 0.920173 0.871909 0.06 Uiso 1 1 calc R U . . .
C47 C 0.2358(5) 1.0709(4) 0.92878(17) 0.0434(10) Uani 1 1 d . . . . .
H47A H 0.330485 1.086049 0.940585 0.065 Uiso 1 1 calc R U . . .
H47B H 0.185112 1.011192 0.947155 0.065 Uiso 1 1 calc R U . . .
H47C H 0.196612 1.155543 0.933214 0.065 Uiso 1 1 calc R U . . .
C48 C 0.3047(5) 1.1018(5) 0.84486(18) 0.0450(11) Uani 1 1 d . . . . .
H48A H 0.301743 1.058833 0.810565 0.068 Uiso 1 1 calc R U . . .
H48B H 0.399003 1.12152 0.856931 0.068 Uiso 1 1 calc R U . . .
H48C H 0.261888 1.184302 0.84803 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4669(4) 0.8446(4) 0.89364(17) 0.0389(9) Uani 1 1 d . . . . .
C50 C 0.4583(5) 0.8397(5) 0.94738(17) 0.0435(10) Uani 1 1 d . . . . .
H50A H 0.403924 0.758245 0.951499 0.065 Uiso 1 1 calc R U . . .
H50B H 0.416047 0.916604 0.963844 0.065 Uiso 1 1 calc R U . . .
H50C H 0.549516 0.841219 0.961534 0.065 Uiso 1 1 calc R U . . .
C51 C 0.5624(5) 0.9656(5) 0.8879(2) 0.0486(12) Uani 1 1 d . . . . .
H51A H 0.563791 0.973772 0.853511 0.073 Uiso 1 1 calc R U . . .
H51B H 0.65375 0.955484 0.899434 0.073 Uiso 1 1 calc R U . . .
H51C H 0.530937 1.045376 0.907026 0.073 Uiso 1 1 calc R U . . .
C52 C 0.5257(5) 0.7186(5) 0.86795(18) 0.0444(11) Uani 1 1 d . . . . .
H52A H 0.534325 0.721678 0.833311 0.067 Uiso 1 1 calc R U . . .
H52B H 0.46513 0.640353 0.871596 0.067 Uiso 1 1 calc R U . . .
H52C H 0.614873 0.713696 0.882625 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6196(13) 0.3583(13) 0.8997(5) 0.158(5) Uani 1 1 d . . . . .
H53A H 0.583467 0.28567 0.873713 0.237 Uiso 1 1 calc R U . . .
H53B H 0.699736 0.333248 0.915304 0.237 Uiso 1 1 calc R U . . .
H53C H 0.644448 0.437835 0.885923 0.237 Uiso 1 1 calc R U . . .
C54 C 0.5127(8) 0.3866(7) 0.9373(3) 0.0762(19) Uani 1 1 d . . . . .
H54A H 0.480465 0.3025 0.947674 0.091 Uiso 1 1 calc R U . . .
H54B H 0.434835 0.416801 0.921314 0.091 Uiso 1 1 calc R U . . .
C55 C 0.5573(6) 0.4892(6) 0.9825(2) 0.0637(16) Uani 1 1 d . . . . .
H55A H 0.633854 0.459372 0.999343 0.076 Uiso 1 1 calc R U . . .
H55B H 0.589221 0.574218 0.97273 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12933(11) 0.85223(11) 0.72956(4) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.2989(3) 0.5939(3) 0.69144(13) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.5591(4) 0.7642(3) 0.59257(13) 0.0335(7) Uani 1 1 d . . . . .
O1 O 0.4545(3) 0.7961(3) 0.75202(10) 0.0328(6) Uani 1 1 d . . . . .
O2 O 0.1853(3) 0.5988(3) 0.79241(11) 0.0355(6) Uani 1 1 d . . . . .
P1 P 0.18752(11) 0.68064(11) 0.88912(4) 0.0339(3) Uani 1 1 d . . . . .
P2 P 0.29749(11) 0.84227(10) 0.86022(4) 0.0324(3) Uani 1 1 d . . . . .
Si1 Si 0.03360(14) 0.72455(13) 0.94739(5) 0.0409(3) Uani 1 1 d . . . . .
Ti1 Ti 0.28013(7) 0.72555(7) 0.76279(3) 0.0307(2) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(6) . ?
C1 C6 1.406(6) . ?
C1 N1 1.457(5) . ?
C2 C3 1.394(6) . ?
C2 C7 1.513(6) . ?
C3 C4 1.374(6) . ?
C3 H3 0.95 . ?
C4 C5 1.381(6) . ?
C4 H4 0.95 . ?
C5 C6 1.392(6) . ?
C5 H5 0.95 . ?
C6 C10 1.514(6) . ?
C7 C8 1.524(7) . ?
C7 C9 1.535(6) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.520(8) . ?
C10 C11 1.520(7) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.499(6) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 N1 1.287(5) . ?
C14 C15 1.527(5) . ?
C15 C16 1.528(6) . ?
C15 C30 1.582(6) . ?
C15 H15 1 . ?
C16 N2 1.279(6) . ?
C16 C17 1.513(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C23 1.399(6) . ?
C18 N2 1.417(5) . ?
C18 C19 1.419(6) . ?
C19 C20 1.392(7) . ?
C19 C24 1.509(7) . ?
C20 C21 1.382(7) . ?
C20 H20 0.95 . ?
C21 C22 1.386(7) . ?
C21 H21 0.95 . ?
C22 C23 1.397(7) . ?
C22 H22 0.95 . ?
C23 C27 1.525(6) . ?
C24 C25 1.529(7) . ?
C24 C26 1.536(7) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C29 1.530(6) . ?
C27 C28 1.533(6) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O1 1.420(5) . ?
C30 C35 1.528(6) . ?
C30 C31 1.538(5) . ?
C31 C32 1.514(6) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.523(7) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.520(6) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.516(6) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 O2 1.404(5) . ?
C36 C41 1.532(6) . ?
C36 C37 1.541(6) . ?
C36 P1 1.909(4) . ?
C37 C38 1.522(6) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.521(6) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.519(6) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.527(6) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 Si1 1.862(6) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 Si1 1.864(5) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 Si1 1.865(5) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C47 1.527(6) . ?
C45 C46 1.533(6) . ?
C45 C48 1.541(6) . ?
C45 P2 1.891(4) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C50 1.516(7) . ?
C49 C51 1.527(6) . ?
C49 C52 1.542(7) . ?
C49 P2 1.906(4) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.520(16) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 C55 1.525(10) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C55 1.522(12) 2_667 ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
Cl1 Ti1 2.3649(12) . ?
N1 Ti1 2.225(4) . ?
O1 Ti1 1.864(3) . ?
O2 Ti1 1.860(3) . ?
P1 P2 2.1883(15) . ?
P1 Si1 2.2742(18) . ?
P2 Ti1 2.7685(13) . ?

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
C2 C1 C6 122.5(4) . . ?
C2 C1 N1 119.3(4) . . ?
C6 C1 N1 118.2(3) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C7 119.8(4) . . ?
C1 C2 C7 122.7(4) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 116.7(4) . . ?
C5 C6 C10 120.7(4) . . ?
C1 C6 C10 122.4(4) . . ?
C2 C7 C8 113.4(4) . . ?
C2 C7 C9 110.3(4) . . ?
C8 C7 C9 110.6(4) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 110.2(4) . . ?
C6 C10 C11 114.0(4) . . ?
C12 C10 C11 107.7(4) . . ?
C6 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C13 122.9(4) . . ?
N1 C14 C15 116.8(4) . . ?
C13 C14 C15 120.2(4) . . ?
C14 C15 C16 115.4(3) . . ?
C14 C15 C30 111.5(3) . . ?
C16 C15 C30 115.1(3) . . ?
C14 C15 H15 104.5 . . ?
C16 C15 H15 104.5 . . ?
C30 C15 H15 104.5 . . ?
N2 C16 C17 125.1(4) . . ?
N2 C16 C15 119.8(4) . . ?
C17 C16 C15 115.0(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 N2 122.5(4) . . ?
C23 C18 C19 120.7(4) . . ?
N2 C18 C19 116.1(4) . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 C24 121.6(4) . . ?
C18 C19 C24 119.3(4) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.9(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 118.0(5) . . ?
C22 C23 C27 118.4(4) . . ?
C18 C23 C27 123.6(4) . . ?
C19 C24 C25 115.3(4) . . ?
C19 C24 C26 110.0(4) . . ?
C25 C24 C26 109.2(4) . . ?
C19 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.5(4) . . ?
C23 C27 C28 111.6(4) . . ?
C29 C27 C28 109.5(4) . . ?
C23 C27 H27 108 . . ?
C29 C27 H27 108 . . ?
C28 C27 H27 108 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C35 109.4(3) . . ?
O1 C30 C31 109.0(3) . . ?
C35 C30 C31 110.0(3) . . ?
O1 C30 C15 107.9(3) . . ?
C35 C30 C15 112.6(3) . . ?
C31 C30 C15 107.9(3) . . ?
C32 C31 C30 112.6(3) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 111.0(4) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108 . . ?
C34 C33 C32 111.3(4) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?
C35 C34 C33 112.0(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C30 111.6(4) . . ?
C34 C35 H35A 109.3 . . ?
C30 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C30 C35 H35B 109.3 . . ?
H35A C35 H35B 108 . . ?
O2 C36 C41 109.9(3) . . ?
O2 C36 C37 109.4(3) . . ?
C41 C36 C37 109.9(3) . . ?
O2 C36 P1 107.2(3) . . ?
C41 C36 P1 114.7(3) . . ?
C37 C36 P1 105.5(3) . . ?
C38 C37 C36 111.9(4) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 110.8(4) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 111.4(4) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108 . . ?
C39 C40 C41 111.3(4) . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108 . . ?
C40 C41 C36 111.6(4) . . ?
C40 C41 H41A 109.3 . . ?
C36 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C36 C41 H41B 109.3 . . ?
H41A C41 H41B 108 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 109.6(4) . . ?
C47 C45 C48 110.6(4) . . ?
C46 C45 C48 107.2(4) . . ?
C47 C45 P2 114.7(3) . . ?
C46 C45 P2 106.5(3) . . ?
C48 C45 P2 107.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C51 108.5(4) . . ?
C50 C49 C52 108.6(4) . . ?
C51 C49 C52 108.9(4) . . ?
C50 C49 P2 115.0(3) . . ?
C51 C49 P2 111.1(3) . . ?
C52 C49 P2 104.4(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C53 C54 C55 116.0(7) . . ?
C53 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C55 C55 C54 111.7(7) 2_667 . ?
C55 C55 H55A 109.3 2_667 . ?
C54 C55 H55A 109.3 . . ?
C55 C55 H55B 109.3 2_667 . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C14 N1 C1 118.6(4) . . ?
C14 N1 Ti1 121.9(3) . . ?
C1 N1 Ti1 118.5(3) . . ?
C16 N2 C18 124.4(4) . . ?
C30 O1 Ti1 134.8(2) . . ?
C36 O2 Ti1 144.6(3) . . ?
C36 P1 P2 100.38(14) . . ?
C36 P1 Si1 110.51(14) . . ?
P2 P1 Si1 120.32(7) . . ?
C45 P2 C49 111.3(2) . . ?
C45 P2 P1 116.01(16) . . ?
C49 P2 P1 97.94(15) . . ?
C45 P2 Ti1 115.08(15) . . ?
C49 P2 Ti1 116.54(15) . . ?
P1 P2 Ti1 98.15(5) . . ?
C42 Si1 C43 105.2(3) . . ?
C42 Si1 C44 107.8(3) . . ?
C43 Si1 C44 109.5(2) . . ?
C42 Si1 P1 105.02(19) . . ?
C43 Si1 P1 122.45(17) . . ?
C44 Si1 P1 106.04(18) . . ?
O2 Ti1 O1 142.62(13) . . ?
O2 Ti1 N1 96.39(13) . . ?
O1 Ti1 N1 84.32(13) . . ?
O2 Ti1 Cl1 110.54(10) . . ?
O1 Ti1 Cl1 106.75(10) . . ?
N1 Ti1 Cl1 92.63(9) . . ?
O2 Ti1 P2 76.96(9) . . ?
O1 Ti1 P2 92.71(9) . . ?
N1 Ti1 P2 164.79(9) . . ?
Cl1 Ti1 P2 102.49(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.5(7) . . . . ?
N1 C1 C2 C3 178.0(4) . . . . ?
C6 C1 C2 C7 177.3(4) . . . . ?
N1 C1 C2 C7 -4.2(7) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C7 C2 C3 C4 -177.7(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C4 C5 C6 C10 173.8(5) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
N1 C1 C6 C5 -177.9(4) . . . . ?
C2 C1 C6 C10 -173.5(4) . . . . ?
N1 C1 C6 C10 8.0(7) . . . . ?
C3 C2 C7 C8 -55.8(6) . . . . ?
C1 C2 C7 C8 126.5(5) . . . . ?
C3 C2 C7 C9 68.9(5) . . . . ?
C1 C2 C7 C9 -108.9(5) . . . . ?
C5 C6 C10 C12 -74.3(6) . . . . ?
C1 C6 C10 C12 99.5(6) . . . . ?
C5 C6 C10 C11 47.0(7) . . . . ?
C1 C6 C10 C11 -139.2(5) . . . . ?
N1 C14 C15 C16 -159.4(4) . . . . ?
C13 C14 C15 C16 23.1(5) . . . . ?
N1 C14 C15 C30 66.9(5) . . . . ?
C13 C14 C15 C30 -110.6(4) . . . . ?
C14 C15 C16 N2 -52.5(5) . . . . ?
C30 C15 C16 N2 79.5(5) . . . . ?
C14 C15 C16 C17 126.4(4) . . . . ?
C30 C15 C16 C17 -101.6(4) . . . . ?
C23 C18 C19 C20 1.5(6) . . . . ?
N2 C18 C19 C20 171.8(4) . . . . ?
C23 C18 C19 C24 178.8(4) . . . . ?
N2 C18 C19 C24 -10.9(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C24 C19 C20 C21 -178.0(4) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
C21 C22 C23 C18 1.7(6) . . . . ?
C21 C22 C23 C27 -177.6(4) . . . . ?
N2 C18 C23 C22 -171.6(4) . . . . ?
C19 C18 C23 C22 -1.9(6) . . . . ?
N2 C18 C23 C27 7.7(6) . . . . ?
C19 C18 C23 C27 177.4(4) . . . . ?
C20 C19 C24 C25 -26.9(6) . . . . ?
C18 C19 C24 C25 155.9(4) . . . . ?
C20 C19 C24 C26 97.1(5) . . . . ?
C18 C19 C24 C26 -80.1(5) . . . . ?
C22 C23 C27 C29 -55.2(5) . . . . ?
C18 C23 C27 C29 125.5(4) . . . . ?
C22 C23 C27 C28 67.6(5) . . . . ?
C18 C23 C27 C28 -111.7(5) . . . . ?
C14 C15 C30 O1 -57.7(4) . . . . ?
C16 C15 C30 O1 168.5(3) . . . . ?
C14 C15 C30 C35 63.1(4) . . . . ?
C16 C15 C30 C35 -70.7(4) . . . . ?
C14 C15 C30 C31 -175.3(3) . . . . ?
C16 C15 C30 C31 50.9(4) . . . . ?
O1 C30 C31 C32 65.3(5) . . . . ?
C35 C30 C31 C32 -54.7(5) . . . . ?
C15 C30 C31 C32 -177.8(4) . . . . ?
C30 C31 C32 C33 55.0(5) . . . . ?
C31 C32 C33 C34 -54.4(6) . . . . ?
C32 C33 C34 C35 55.1(6) . . . . ?
C33 C34 C35 C30 -55.5(5) . . . . ?
O1 C30 C35 C34 -65.4(4) . . . . ?
C31 C30 C35 C34 54.3(5) . . . . ?
C15 C30 C35 C34 174.7(3) . . . . ?
O2 C36 C37 C38 -65.6(5) . . . . ?
C41 C36 C37 C38 55.2(5) . . . . ?
P1 C36 C37 C38 179.4(3) . . . . ?
C36 C37 C38 C39 -55.9(5) . . . . ?
C37 C38 C39 C40 55.9(5) . . . . ?
C38 C39 C40 C41 -55.9(6) . . . . ?
C39 C40 C41 C36 55.8(5) . . . . ?
O2 C36 C41 C40 65.7(4) . . . . ?
C37 C36 C41 C40 -54.8(5) . . . . ?
P1 C36 C41 C40 -173.5(3) . . . . ?
C53 C54 C55 C55 179.6(8) . . . 2_667 ?
C13 C14 N1 C1 -6.2(6) . . . . ?
C15 C14 N1 C1 176.4(3) . . . . ?
C13 C14 N1 Ti1 161.8(3) . . . . ?
C15 C14 N1 Ti1 -15.6(5) . . . . ?
C2 C1 N1 C14 90.8(5) . . . . ?
C6 C1 N1 C14 -90.6(5) . . . . ?
C2 C1 N1 Ti1 -77.6(4) . . . . ?
C6 C1 N1 Ti1 101.0(4) . . . . ?
C17 C16 N2 C18 -6.9(7) . . . . ?
C15 C16 N2 C18 171.8(4) . . . . ?
C23 C18 N2 C16 -66.8(6) . . . . ?
C19 C18 N2 C16 123.1(4) . . . . ?
C35 C30 O1 Ti1 -125.7(3) . . . . ?
C31 C30 O1 Ti1 114.0(3) . . . . ?
C15 C30 O1 Ti1 -2.9(5) . . . . ?
C41 C36 O2 Ti1 74.1(5) . . . . ?
C37 C36 O2 Ti1 -165.1(4) . . . . ?
P1 C36 O2 Ti1 -51.2(5) . . . . ?
C47 C45 P2 C49 -45.7(4) . . . . ?
C46 C45 P2 C49 -167.2(3) . . . . ?
C48 C45 P2 C49 78.0(4) . . . . ?
C47 C45 P2 P1 65.1(4) . . . . ?
C46 C45 P2 P1 -56.4(3) . . . . ?
C48 C45 P2 P1 -171.1(3) . . . . ?
C47 C45 P2 Ti1 178.9(3) . . . . ?
C46 C45 P2 Ti1 57.4(3) . . . . ?
C48 C45 P2 Ti1 -57.4(3) . . . . ?
C36 O2 Ti1 O1 110.4(5) . . . . ?
C36 O2 Ti1 N1 -160.6(5) . . . . ?
C36 O2 Ti1 Cl1 -65.4(5) . . . . ?
C36 O2 Ti1 P2 33.2(4) . . . . ?
C30 O1 Ti1 O2 130.9(3) . . . . ?
C30 O1 Ti1 N1 37.8(3) . . . . ?
C30 O1 Ti1 Cl1 -53.2(4) . . . . ?
C30 O1 Ti1 P2 -157.1(3) . . . . ?



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

data_12
_database_code_depnum_ccdc_archive 'CCDC 2004568'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

_audit_creation_date             2020-09-01T12:23:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C43 H64 Cl1 N2 O2 Ti1'
_chemical_formula_sum            'C43 H64 Cl N2 O2 Ti'
_chemical_formula_weight         724.31

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   23.6443(16)
_cell_length_b                   18.6688(7)
_cell_length_c                   19.2429(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.089(5)
_cell_angle_gamma                90
_cell_volume                     8026.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3120
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.75
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128

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

_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.96

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 183 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_number            27717
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             10746
_reflns_number_gt                6015
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1044P)²+5.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10746
_refine_ls_number_parameters     464
_refine_ls_number_restraints     123
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.214
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.063

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.39340(13) 0.29094(16) 0.30928(16) 0.0414(6) Uani 1 1 d . . . . .
C2 C 0.40813(15) 0.36353(19) 0.30463(17) 0.0505(8) Uani 1 1 d . . . . .
C3 C 0.46119(17) 0.3886(2) 0.3550(2) 0.0649(10) Uani 1 1 d . . . . .
H3 H 0.472248 0.437206 0.352717 0.078 Uiso 1 1 calc R U . . .
C4 C 0.49792(17) 0.3447(2) 0.4079(2) 0.0633(10) Uani 1 1 d . . . . .
H4 H 0.534013 0.363214 0.441274 0.076 Uiso 1 1 calc R U . . .
C5 C 0.48308(14) 0.27423(19) 0.41300(18) 0.0512(8) Uani 1 1 d . . . . .
H5 H 0.508767 0.244829 0.450415 0.061 Uiso 1 1 calc R U . . .
C6 C 0.43055(13) 0.24507(17) 0.36384(16) 0.0424(7) Uani 1 1 d . . . . .
C7 C 0.36753(18) 0.41308(19) 0.2467(2) 0.0612(9) Uani 1 1 d . . . . .
H7 H 0.325214 0.400446 0.241341 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3762(2) 0.4925(2) 0.2668(2) 0.0884(15) Uani 1 1 d . . . . .
H8A H 0.374986 0.499467 0.316771 0.133 Uiso 1 1 calc R U . . .
H8B H 0.344215 0.520394 0.232104 0.133 Uiso 1 1 calc R U . . .
H8C H 0.415053 0.508407 0.264485 0.133 Uiso 1 1 calc R U . . .
C9 C 0.37606(19) 0.4008(2) 0.1715(2) 0.0694(11) Uani 1 1 d . . . . .
H9A H 0.418825 0.402099 0.177464 0.104 Uiso 1 1 calc R U . . .
H9B H 0.355214 0.438479 0.137241 0.104 Uiso 1 1 calc R U . . .
H9C H 0.359566 0.353982 0.152061 0.104 Uiso 1 1 calc R U . . .
C10 C 0.41658(13) 0.16711(16) 0.37210(17) 0.0446(7) Uani 1 1 d . . . . .
H10 H 0.380991 0.15366 0.329115 0.054 Uiso 1 1 calc R U . . .
C11 C 0.40080(14) 0.15429(18) 0.44240(18) 0.0500(8) Uani 1 1 d . . . . .
H11A H 0.43197 0.175082 0.484529 0.075 Uiso 1 1 calc R U . . .
H11B H 0.398069 0.102682 0.450091 0.075 Uiso 1 1 calc R U . . .
H11C H 0.362272 0.176907 0.437457 0.075 Uiso 1 1 calc R U . . .
C12 C 0.46877(15) 0.1177(2) 0.3723(2) 0.0603(9) Uani 1 1 d . . . . .
H12A H 0.481488 0.128946 0.329896 0.09 Uiso 1 1 calc R U . . .
H12B H 0.455682 0.067646 0.369343 0.09 Uiso 1 1 calc R U . . .
H12C H 0.502366 0.125028 0.417748 0.09 Uiso 1 1 calc R U . . .
C13 C 0.15443(13) 0.30891(17) 0.14358(15) 0.0434(7) Uani 1 1 d . . . . .
C14 C 0.10185(15) 0.2780(2) 0.14894(19) 0.0568(9) Uani 1 1 d . . . . .
C15 C 0.04905(16) 0.3183(2) 0.1242(2) 0.0693(11) Uani 1 1 d . . . . .
H15 H 0.013215 0.299155 0.128828 0.083 Uiso 1 1 calc R U . . .
C16 C 0.04801(17) 0.3848(2) 0.0934(2) 0.0676(11) Uani 1 1 d . . . . .
H16 H 0.011492 0.410792 0.076519 0.081 Uiso 1 1 calc R U . . .
C17 C 0.09913(17) 0.41417(19) 0.08690(17) 0.0578(9) Uani 1 1 d . . . . .
H17 H 0.09761 0.46002 0.064938 0.069 Uiso 1 1 calc R U . . .
C18 C 0.15346(14) 0.37736(17) 0.11218(15) 0.0458(7) Uani 1 1 d . . . . .
C19 C 0.10062(16) 0.2021(2) 0.1776(2) 0.0648(10) Uani 1 1 d . . . . .
H19 H 0.14354 0.18689 0.194438 0.078 Uiso 1 1 calc R U . A 1
C20 C 0.0838(5) 0.2099(7) 0.2570(6) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H20A H 0.118056 0.230702 0.295417 0.096 Uiso 0.473(16) 1 calc R U P B 1
H20B H 0.074912 0.162511 0.272608 0.096 Uiso 0.473(16) 1 calc R U P B 1
H20C H 0.048891 0.241136 0.248548 0.096 Uiso 0.473(16) 1 calc R U P B 1
C21 C 0.0682(5) 0.1488(6) 0.1064(5) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H21A H 0.026538 0.163774 0.082793 0.096 Uiso 0.473(16) 1 calc R U P B 1
H21B H 0.069051 0.099234 0.12352 0.096 Uiso 0.473(16) 1 calc R U P B 1
H21C H 0.089757 0.151955 0.070831 0.096 Uiso 0.473(16) 1 calc R U P B 1
C20A C 0.0799(4) 0.1929(5) 0.2351(5) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H20D H 0.102039 0.224273 0.275729 0.09 Uiso 0.527(16) 1 calc R U P B 2
H20E H 0.085606 0.142853 0.251439 0.09 Uiso 0.527(16) 1 calc R U P B 2
H20F H 0.037254 0.204804 0.219685 0.09 Uiso 0.527(16) 1 calc R U P B 2
C21A C 0.0522(4) 0.1592(4) 0.1256(5) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H21D H 0.050579 0.111834 0.146762 0.09 Uiso 0.527(16) 1 calc R U P B 2
H21E H 0.060346 0.153846 0.079087 0.09 Uiso 0.527(16) 1 calc R U P B 2
H21F H 0.013833 0.183688 0.116622 0.09 Uiso 0.527(16) 1 calc R U P B 2
C22 C 0.20886(16) 0.40947(17) 0.10221(17) 0.0508(8) Uani 1 1 d . . . . .
H22 H 0.244392 0.378986 0.127591 0.061 Uiso 1 1 calc R U . B 1
C23 C 0.2230(6) 0.4901(10) 0.1259(9) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H23A H 0.190043 0.52049 0.096534 0.096 Uiso 0.473(16) 1 calc R U P B 1
H23B H 0.260169 0.504541 0.11789 0.096 Uiso 0.473(16) 1 calc R U P B 1
H23C H 0.227419 0.49527 0.178143 0.096 Uiso 0.473(16) 1 calc R U P B 1
C24 C 0.1946(6) 0.4048(6) 0.0162(5) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H24A H 0.189549 0.354461 0.000838 0.096 Uiso 0.473(16) 1 calc R U P B 1
H24B H 0.227688 0.425753 0.00307 0.096 Uiso 0.473(16) 1 calc R U P B 1
H24C H 0.157635 0.431123 -0.00857 0.096 Uiso 0.473(16) 1 calc R U P B 1
C23A C 0.2126(5) 0.4875(8) 0.1166(8) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H23D H 0.179306 0.511641 0.079759 0.09 Uiso 0.527(16) 1 calc R U P B 2
H23E H 0.250609 0.50582 0.113847 0.09 Uiso 0.527(16) 1 calc R U P B 2
H23F H 0.21026 0.496598 0.165761 0.09 Uiso 0.527(16) 1 calc R U P B 2
C24A C 0.2214(5) 0.3941(5) 0.0322(5) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H24D H 0.216648 0.342751 0.021433 0.09 Uiso 0.527(16) 1 calc R U P B 2
H24E H 0.262493 0.408568 0.037551 0.09 Uiso 0.527(16) 1 calc R U P B 2
H24F H 0.193354 0.421063 -0.008239 0.09 Uiso 0.527(16) 1 calc R U P B 2
C25 C 0.39874(16) 0.2085(2) 0.1908(2) 0.0592(9) Uani 1 1 d . . . . .
H25A H 0.424986 0.250601 0.201451 0.089 Uiso 1 1 calc R U . . .
H25B H 0.392359 0.192575 0.140257 0.089 Uiso 1 1 calc R U . . .
H25C H 0.417425 0.169906 0.225067 0.089 Uiso 1 1 calc R U . . .
C26 C 0.33900(14) 0.22799(17) 0.19933(16) 0.0437(7) Uani 1 1 d . . . . .
C27 C 0.28789(15) 0.20689(17) 0.14224(16) 0.0479(7) Uani 1 1 d . . . . .
H27 H 0.293859 0.17153 0.109821 0.057 Uiso 1 1 calc R U . . .
C28 C 0.22897(14) 0.23124(16) 0.12671(15) 0.0441(7) Uani 1 1 d . . . . .
C29 C 0.18582(18) 0.2085(2) 0.05232(18) 0.0634(10) Uani 1 1 d . . . . .
H29A H 0.175233 0.157949 0.0543 0.095 Uiso 1 1 calc R U . . .
H29B H 0.204888 0.214988 0.014558 0.095 Uiso 1 1 calc R U . . .
H29C H 0.14953 0.237866 0.040187 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23741(4) 0.16502(5) 0.31851(5) 0.0597(3) Uani 1 1 d . . . . .
N1 N 0.33783(10) 0.26503(13) 0.25830(12) 0.0382(5) Uani 1 1 d . . . . .
N2 N 0.21132(11) 0.27223(13) 0.17161(12) 0.0394(5) Uani 1 1 d . . . . .
Ti1 Ti 0.26023(2) 0.27867(3) 0.28514(3) 0.03716(15) Uani 1 1 d . . . . .
O1 O 0.22268(18) 0.3604(3) 0.3011(2) 0.0477(10) Uani 0.756(3) 1 d . . P C 1
O2 O 0.3089(3) 0.2880(3) 0.4004(3) 0.0393(9) Uani 0.756(3) 1 d . . P C 1
C30 C 0.2252(3) 0.4097(4) 0.3568(5) 0.043(3) Uani 0.756(3) 1 d D . P C 1
C31 C 0.18740(16) 0.3820(3) 0.4025(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H31A H 0.203687 0.335114 0.424012 0.07 Uiso 0.756(3) 1 calc R U P C 1
H31B H 0.191846 0.415586 0.443793 0.07 Uiso 0.756(3) 1 calc R U P C 1
C32 C 0.12045(15) 0.3729(2) 0.3601(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H32A H 0.116084 0.352991 0.310928 0.07 Uiso 0.756(3) 1 calc R U P C 1
H32B H 0.103726 0.337386 0.38628 0.07 Uiso 0.756(3) 1 calc R U P C 1
C33 C 0.0833(2) 0.4415(2) 0.3500(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H33A H 0.086943 0.459564 0.399679 0.07 Uiso 0.756(3) 1 calc R U P C 1
H33B H 0.040871 0.427968 0.326127 0.07 Uiso 0.756(3) 1 calc R U P C 1
C34 C 0.0963(2) 0.5046(2) 0.3065(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H34A H 0.108556 0.546195 0.339962 0.07 Uiso 0.756(3) 1 calc R U P C 1
H34B H 0.058708 0.517721 0.267334 0.07 Uiso 0.756(3) 1 calc R U P C 1
C35 C 0.14484(15) 0.4914(3) 0.2707(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H35A H 0.135593 0.446417 0.241894 0.07 Uiso 0.756(3) 1 calc R U P C 1
H35B H 0.144064 0.531007 0.236259 0.07 Uiso 0.756(3) 1 calc R U P C 1
C36 C 0.20785(19) 0.4859(3) 0.3273(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H36A H 0.210294 0.517918 0.369219 0.07 Uiso 0.756(3) 1 calc R U P C 1
H36B H 0.23724 0.503066 0.304456 0.07 Uiso 0.756(3) 1 calc R U P C 1
C37 C 0.3123(3) 0.3363(3) 0.4401(3) 0.0402(12) Uani 0.756(3) 1 d D . P C 1
C38 C 0.29382(18) 0.41080(19) 0.4079(2) 0.0396(11) Uani 0.756(3) 1 d D . P C 1
H38 H 0.317126 0.41916 0.373635 0.047 Uiso 0.756(3) 1 calc R U P C 1
C39 C 0.31255(16) 0.4714(2) 0.4649(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H39A H 0.298361 0.517421 0.439637 0.07 Uiso 0.756(3) 1 calc R U P C 1
H39B H 0.291998 0.464252 0.501651 0.07 Uiso 0.756(3) 1 calc R U P C 1
C40 C 0.38004(16) 0.4773(3) 0.5055(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H40A H 0.401695 0.465238 0.470921 0.07 Uiso 0.756(3) 1 calc R U P C 1
H40B H 0.389658 0.527642 0.521181 0.07 Uiso 0.756(3) 1 calc R U P C 1
C41 C 0.4029(2) 0.42879(19) 0.5732(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H41A H 0.445341 0.440655 0.599468 0.07 Uiso 0.756(3) 1 calc R U P C 1
H41B H 0.379966 0.439511 0.60676 0.07 Uiso 0.756(3) 1 calc R U P C 1
C42 C 0.39819(17) 0.3485(2) 0.5564(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H42A H 0.417631 0.321606 0.602383 0.07 Uiso 0.756(3) 1 calc R U P C 1
H42B H 0.420037 0.33752 0.521685 0.07 Uiso 0.756(3) 1 calc R U P C 1
C43 C 0.3332(2) 0.3232(4) 0.5230(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H43A H 0.33032 0.271582 0.533094 0.07 Uiso 0.756(3) 1 calc R U P C 1
H43B H 0.307315 0.34992 0.545453 0.07 Uiso 0.756(3) 1 calc R U P C 1
O1A O 0.2433(8) 0.3739(14) 0.2952(12) 0.105(7) Uani 0.244(3) 1 d . U P C 2
O2A O 0.3066(14) 0.2931(17) 0.3913(15) 0.105(7) Uani 0.244(3) 1 d . U P C 2
C30A C 0.2290(10) 0.4152(13) 0.3587(17) 0.052(11) Uani 0.244(3) 1 d D U P C 2
C31A C 0.1776(6) 0.3677(7) 0.3639(8) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H31C H 0.153434 0.352799 0.31356 0.064 Uiso 0.244(3) 1 calc R U P C 2
H31D H 0.19499 0.32378 0.391526 0.064 Uiso 0.244(3) 1 calc R U P C 2
C32A C 0.1354(6) 0.4015(6) 0.4007(7) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H32C H 0.107974 0.36316 0.405456 0.064 Uiso 0.244(3) 1 calc R U P C 2
H32D H 0.160262 0.414797 0.451223 0.064 Uiso 0.244(3) 1 calc R U P C 2
C33A C 0.0963(6) 0.4668(6) 0.3680(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H33C H 0.113491 0.509356 0.398305 0.064 Uiso 0.244(3) 1 calc R U P C 2
H33D H 0.055837 0.458882 0.371313 0.064 Uiso 0.244(3) 1 calc R U P C 2
C34A C 0.0903(5) 0.4830(8) 0.2877(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H34C H 0.056855 0.515621 0.262489 0.064 Uiso 0.244(3) 1 calc R U P C 2
H34D H 0.090167 0.439902 0.257637 0.064 Uiso 0.244(3) 1 calc R U P C 2
C35A C 0.1515(4) 0.5200(6) 0.3182(8) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H35C H 0.149224 0.566758 0.293159 0.064 Uiso 0.244(3) 1 calc R U P C 2
H35D H 0.159556 0.529758 0.371159 0.064 Uiso 0.244(3) 1 calc R U P C 2
C36A C 0.2043(6) 0.4776(9) 0.3095(8) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H36C H 0.192099 0.459941 0.258167 0.064 Uiso 0.244(3) 1 calc R U P C 2
H36D H 0.237554 0.511791 0.315409 0.064 Uiso 0.244(3) 1 calc R U P C 2
C37A C 0.3052(13) 0.3479(11) 0.4441(10) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
C38A C 0.2806(7) 0.4221(9) 0.4153(12) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H38A H 0.27011 0.446151 0.455904 0.064 Uiso 0.244(3) 1 calc R U P C 2
C39A C 0.3333(5) 0.4641(7) 0.4056(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H39C H 0.355264 0.431413 0.382967 0.064 Uiso 0.244(3) 1 calc R U P C 2
H39D H 0.316496 0.502905 0.369685 0.064 Uiso 0.244(3) 1 calc R U P C 2
C40A C 0.3793(6) 0.4982(6) 0.4733(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H40C H 0.410173 0.522613 0.457466 0.064 Uiso 0.244(3) 1 calc R U P C 2
H40D H 0.358848 0.535108 0.49334 0.064 Uiso 0.244(3) 1 calc R U P C 2
C41A C 0.4104(5) 0.4453(7) 0.5350(7) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H41C H 0.439854 0.473036 0.574242 0.064 Uiso 0.244(3) 1 calc R U P C 2
H41D H 0.433599 0.411674 0.51494 0.064 Uiso 0.244(3) 1 calc R U P C 2
C42A C 0.3743(6) 0.3998(6) 0.5720(7) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H42C H 0.343997 0.430615 0.582576 0.064 Uiso 0.244(3) 1 calc R U P C 2
H42D H 0.401559 0.381726 0.619528 0.064 Uiso 0.244(3) 1 calc R U P C 2
C43A C 0.3426(8) 0.3360(8) 0.5249(9) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H43C H 0.373576 0.299948 0.526155 0.064 Uiso 0.244(3) 1 calc R U P C 2
H43D H 0.315979 0.314333 0.549586 0.064 Uiso 0.244(3) 1 calc R U P C 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.409(4) . ?
C1 C6 1.416(4) . ?
C1 N1 1.442(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.523(5) . ?
C3 C4 1.372(5) . ?
C3 H3 0.95 . ?
C4 C5 1.373(5) . ?
C4 H4 0.95 . ?
C5 C6 1.402(4) . ?
C5 H5 0.95 . ?
C6 C10 1.512(4) . ?
C7 C8 1.528(5) . ?
C7 C9 1.542(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.535(5) . ?
C10 C12 1.540(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.404(5) . ?
C13 C18 1.410(4) . ?
C13 N2 1.447(4) . ?
C14 C15 1.401(5) . ?
C14 C19 1.525(5) . ?
C15 C16 1.373(6) . ?
C15 H15 0.95 . ?
C16 C17 1.370(6) . ?
C16 H16 0.95 . ?
C17 C18 1.397(4) . ?
C17 H17 0.95 . ?
C18 C22 1.509(5) . ?
C19 C20A 1.359(9) . ?
C19 C21A 1.484(8) . ?
C19 C21 1.664(10) . ?
C19 C20 1.705(10) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C20A H20D 0.98 . ?
C20A H20E 0.98 . ?
C20A H20F 0.98 . ?
C21A H21D 0.98 . ?
C21A H21E 0.98 . ?
C21A H21F 0.98 . ?
C22 C23A 1.479(16) . ?
C22 C24A 1.500(8) . ?
C22 C23 1.576(18) . ?
C22 C24 1.579(9) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C23A H23D 0.98 . ?
C23A H23E 0.98 . ?
C23A H23F 0.98 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.337(4) . ?
C26 C27 1.398(4) . ?
C27 C28 1.402(4) . ?
C27 H27 0.95 . ?
C28 N2 1.320(4) . ?
C28 C29 1.522(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
Cl1 Ti1 2.3306(10) . ?
N1 Ti1 2.078(2) . ?
N2 Ti1 2.115(2) . ?
Ti1 O1 1.840(5) . ?
Ti1 O1A 1.85(2) . ?
Ti1 O2A 2.00(3) . ?
Ti1 O2 2.146(5) . ?
O1 C30 1.399(11) . ?
O2 C37 1.167(8) . ?
C30 C36 1.536(2) . ?
C30 C31 1.536(2) . ?
C30 C38 1.599(9) . ?
C31 C32 1.535(2) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.530(2) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.533(2) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.539(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.535(2) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.5271(19) . ?
C37 C43 1.5283(19) . ?
C38 C39 1.536(2) . ?
C38 H38 1 . ?
C39 C40 1.534(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.532(2) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.530(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.534(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
O1A C30A 1.57(4) . ?
O2A C37A 1.45(4) . ?
C30A C38A 1.35(3) . ?
C30A C36A 1.50(3) . ?
C30A C31A 1.535(2) . ?
C31A C32A 1.535(2) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C32A C33A 1.534(2) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C33A C34A 1.535(2) . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C34A C35A 1.537(2) . ?
C34A H34C 0.99 . ?
C34A H34D 0.99 . ?
C35A C36A 1.535(2) . ?
C35A H35C 0.99 . ?
C35A H35D 0.99 . ?
C36A H36C 0.99 . ?
C36A H36D 0.99 . ?
C37A C38A 1.534(2) . ?
C37A C43A 1.534(2) . ?
C38A C39A 1.535(2) . ?
C38A H38A 1 . ?
C39A C40A 1.534(2) . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?
C40A C41A 1.534(2) . ?
C40A H40C 0.99 . ?
C40A H40D 0.99 . ?
C41A C42A 1.535(2) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C42A C43A 1.535(2) . ?
C42A H42C 0.99 . ?
C42A H42D 0.99 . ?
C43A H43C 0.99 . ?
C43A H43D 0.99 . ?

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
C2 C1 C6 121.5(3) . . ?
C2 C1 N1 117.9(3) . . ?
C6 C1 N1 120.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C7 121.0(3) . . ?
C1 C2 C7 121.4(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C10 118.6(3) . . ?
C1 C6 C10 123.8(3) . . ?
C2 C7 C8 113.8(3) . . ?
C2 C7 C9 110.6(3) . . ?
C8 C7 C9 109.5(3) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.5(3) . . ?
C6 C10 C12 112.0(3) . . ?
C11 C10 C12 109.3(3) . . ?
C6 C10 H10 108 . . ?
C11 C10 H10 108 . . ?
C12 C10 H10 108 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.9(3) . . ?
C14 C13 N2 121.0(3) . . ?
C18 C13 N2 118.1(3) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C19 120.1(3) . . ?
C13 C14 C19 122.0(3) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C22 119.9(3) . . ?
C13 C18 C22 121.4(3) . . ?
C20A C19 C21A 94.5(8) . . ?
C20A C19 C14 117.8(5) . . ?
C21A C19 C14 111.0(4) . . ?
C14 C19 C21 108.4(4) . . ?
C14 C19 C20 106.3(5) . . ?
C21 C19 C20 127.6(6) . . ?
C14 C19 H19 104.1 . . ?
C21 C19 H19 104.1 . . ?
C20 C19 H19 104.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C22 C24A 109.8(7) . . ?
C23A C22 C18 111.6(6) . . ?
C24A C22 C18 118.3(5) . . ?
C18 C22 C23 116.9(7) . . ?
C18 C22 C24 102.4(5) . . ?
C23 C22 C24 108.0(8) . . ?
C18 C22 H22 109.7 . . ?
C23 C22 H22 109.7 . . ?
C24 C22 H22 109.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 124.1(3) . . ?
N1 C26 C25 119.6(3) . . ?
C27 C26 C25 116.3(3) . . ?
C26 C27 C28 128.3(3) . . ?
C26 C27 H27 115.9 . . ?
C28 C27 H27 115.9 . . ?
N2 C28 C27 123.6(3) . . ?
N2 C28 C29 121.3(3) . . ?
C27 C28 C29 115.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 N1 C1 118.9(2) . . ?
C26 N1 Ti1 122.6(2) . . ?
C1 N1 Ti1 118.15(17) . . ?
C28 N2 C13 119.0(2) . . ?
C28 N2 Ti1 121.7(2) . . ?
C13 N2 Ti1 119.05(18) . . ?
O1A Ti1 O2A 80.1(11) . . ?
O1 Ti1 N1 131.02(15) . . ?
O1A Ti1 N1 112.5(6) . . ?
O2A Ti1 N1 92.1(9) . . ?
O1 Ti1 N2 95.08(15) . . ?
O1A Ti1 N2 95.7(7) . . ?
O2A Ti1 N2 175.5(9) . . ?
N1 Ti1 N2 88.00(9) . . ?
O1 Ti1 O2 83.4(2) . . ?
N1 Ti1 O2 92.74(19) . . ?
N2 Ti1 O2 178.47(18) . . ?
O1 Ti1 Cl1 122.75(14) . . ?
O1A Ti1 Cl1 140.4(7) . . ?
O2A Ti1 Cl1 86.6(9) . . ?
N1 Ti1 Cl1 105.05(7) . . ?
N2 Ti1 Cl1 97.77(7) . . ?
O2 Ti1 Cl1 83.33(14) . . ?
C30 O1 Ti1 140.4(4) . . ?
C37 O2 Ti1 129.6(4) . . ?
O1 C30 C36 112.8(6) . . ?
O1 C30 C31 109.3(6) . . ?
C36 C30 C31 112.8(5) . . ?
O1 C30 C38 105.1(4) . . ?
C36 C30 C38 108.1(5) . . ?
C31 C30 C38 108.4(5) . . ?
C32 C31 C30 115.1(5) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 115.1(4) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33A 107.3 . . ?
C34 C33 H33A 107.3 . . ?
C32 C33 H33B 107.3 . . ?
C34 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
C33 C34 C35 115.7(4) . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 112.7(4) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C30 113.8(5) . . ?
C35 C36 H36A 108.8 . . ?
C30 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C30 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O2 C37 C38 119.2(4) . . ?
O2 C37 C43 119.3(4) . . ?
C38 C37 C43 121.4(5) . . ?
C37 C38 C39 113.8(4) . . ?
C37 C38 C30 109.7(4) . . ?
C39 C38 C30 116.5(4) . . ?
C37 C38 H38 105.3 . . ?
C39 C38 H38 105.3 . . ?
C30 C38 H38 105.3 . . ?
C40 C39 C38 115.2(4) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C39 114.2(4) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 114.8(4) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 112.5(4) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C37 C43 C42 108.9(4) . . ?
C37 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C37 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C30A O1A Ti1 131.5(18) . . ?
C37A O2A Ti1 133.0(19) . . ?
C38A C30A C36A 119.9(15) . . ?
C38A C30A C31A 122(2) . . ?
C36A C30A C31A 109.7(19) . . ?
C38A C30A O1A 107.9(19) . . ?
C36A C30A O1A 91.6(19) . . ?
C31A C30A O1A 98.3(17) . . ?
C32A C31A C30A 116.2(15) . . ?
C32A C31A H31C 108.2 . . ?
C30A C31A H31C 108.2 . . ?
C32A C31A H31D 108.2 . . ?
C30A C31A H31D 108.2 . . ?
H31C C31A H31D 107.4 . . ?
C33A C32A C31A 122.3(11) . . ?
C33A C32A H32C 106.8 . . ?
C31A C32A H32C 106.8 . . ?
C33A C32A H32D 106.8 . . ?
C31A C32A H32D 106.8 . . ?
H32C C32A H32D 106.6 . . ?
C32A C33A C34A 114.4(11) . . ?
C32A C33A H33C 108.7 . . ?
C34A C33A H33C 108.7 . . ?
C32A C33A H33D 108.7 . . ?
C34A C33A H33D 108.7 . . ?
H33C C33A H33D 107.6 . . ?
C33A C34A C35A 86.4(10) . . ?
C33A C34A H34C 114.2 . . ?
C35A C34A H34C 114.2 . . ?
C33A C34A H34D 114.2 . . ?
C35A C34A H34D 114.2 . . ?
H34C C34A H34D 111.4 . . ?
C36A C35A C34A 115.1(12) . . ?
C36A C35A H35C 108.5 . . ?
C34A C35A H35C 108.5 . . ?
C36A C35A H35D 108.5 . . ?
C34A C35A H35D 108.5 . . ?
H35C C35A H35D 107.5 . . ?
C30A C36A C35A 119.8(16) . . ?
C30A C36A H36C 107.4 . . ?
C35A C36A H36C 107.4 . . ?
C30A C36A H36D 107.4 . . ?
C35A C36A H36D 107.4 . . ?
H36C C36A H36D 106.9 . . ?
O2A C37A C38A 118.5(17) . . ?
O2A C37A C43A 118.1(17) . . ?
C38A C37A C43A 121.5(19) . . ?
C30A C38A C37A 109.9(17) . . ?
C30A C38A C39A 120.5(16) . . ?
C37A C38A C39A 106.1(17) . . ?
C30A C38A H38A 106.5 . . ?
C37A C38A H38A 106.5 . . ?
C39A C38A H38A 106.5 . . ?
C40A C39A C38A 119.1(13) . . ?
C40A C39A H39C 107.5 . . ?
C38A C39A H39C 107.5 . . ?
C40A C39A H39D 107.5 . . ?
C38A C39A H39D 107.5 . . ?
H39C C39A H39D 107 . . ?
C41A C40A C39A 114.7(11) . . ?
C41A C40A H40C 108.6 . . ?
C39A C40A H40C 108.6 . . ?
C41A C40A H40D 108.6 . . ?
C39A C40A H40D 108.6 . . ?
H40C C40A H40D 107.6 . . ?
C40A C41A C42A 121.0(11) . . ?
C40A C41A H41C 107.1 . . ?
C42A C41A H41C 107.1 . . ?
C40A C41A H41D 107.1 . . ?
C42A C41A H41D 107.1 . . ?
H41C C41A H41D 106.8 . . ?
C41A C42A C43A 113.2(11) . . ?
C41A C42A H42C 108.9 . . ?
C43A C42A H42C 108.9 . . ?
C41A C42A H42D 108.9 . . ?
C43A C42A H42D 108.9 . . ?
H42C C42A H42D 107.8 . . ?
C37A C43A C42A 119.6(16) . . ?
C37A C43A H43C 107.4 . . ?
C42A C43A H43C 107.4 . . ?
C37A C43A H43D 107.4 . . ?
C42A C43A H43D 107.4 . . ?
H43C C43A H43D 106.9 . . ?

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
C6 C1 C2 C3 1.0(5) . . . . ?
N1 C1 C2 C3 178.7(3) . . . . ?
C6 C1 C2 C7 -178.9(3) . . . . ?
N1 C1 C2 C7 -1.3(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C7 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C10 179.9(3) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
N1 C1 C6 C5 -178.2(3) . . . . ?
C2 C1 C6 C10 179.1(3) . . . . ?
N1 C1 C6 C10 1.5(4) . . . . ?
C3 C2 C7 C8 -22.4(5) . . . . ?
C1 C2 C7 C8 157.5(4) . . . . ?
C3 C2 C7 C9 101.3(4) . . . . ?
C1 C2 C7 C9 -78.8(4) . . . . ?
C5 C6 C10 C11 69.0(4) . . . . ?
C1 C6 C10 C11 -110.7(3) . . . . ?
C5 C6 C10 C12 -53.8(4) . . . . ?
C1 C6 C10 C12 126.5(3) . . . . ?
C18 C13 C14 C15 -1.9(5) . . . . ?
N2 C13 C14 C15 176.6(3) . . . . ?
C18 C13 C14 C19 175.6(3) . . . . ?
N2 C13 C14 C19 -5.8(5) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C19 C14 C15 C16 -175.5(4) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 0.9(5) . . . . ?
C16 C17 C18 C22 178.0(3) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
N2 C13 C18 C17 -178.2(3) . . . . ?
C14 C13 C18 C22 -176.6(3) . . . . ?
N2 C13 C18 C22 4.9(4) . . . . ?
C15 C14 C19 C20A -57.8(7) . . . . ?
C13 C14 C19 C20A 124.7(6) . . . . ?
C15 C14 C19 C21A 49.5(7) . . . . ?
C13 C14 C19 C21A -128.0(6) . . . . ?
C15 C14 C19 C21 73.2(6) . . . . ?
C13 C14 C19 C21 -104.3(6) . . . . ?
C15 C14 C19 C20 -66.9(5) . . . . ?
C13 C14 C19 C20 115.6(5) . . . . ?
C17 C18 C22 C23A 40.7(7) . . . . ?
C13 C18 C22 C23A -142.3(6) . . . . ?
C17 C18 C22 C24A -88.1(6) . . . . ?
C13 C18 C22 C24A 88.8(6) . . . . ?
C17 C18 C22 C23 48.6(8) . . . . ?
C13 C18 C22 C23 -134.4(7) . . . . ?
C17 C18 C22 C24 -69.2(6) . . . . ?
C13 C18 C22 C24 107.8(5) . . . . ?
N1 C26 C27 C28 14.6(5) . . . . ?
C25 C26 C27 C28 -163.5(3) . . . . ?
C26 C27 C28 N2 -10.0(5) . . . . ?
C26 C27 C28 C29 168.5(3) . . . . ?
C27 C26 N1 C1 -172.8(3) . . . . ?
C25 C26 N1 C1 5.3(4) . . . . ?
C27 C26 N1 Ti1 13.2(4) . . . . ?
C25 C26 N1 Ti1 -168.7(2) . . . . ?
C2 C1 N1 C26 100.6(3) . . . . ?
C6 C1 N1 C26 -81.7(3) . . . . ?
C2 C1 N1 Ti1 -85.1(3) . . . . ?
C6 C1 N1 Ti1 92.6(3) . . . . ?
C27 C28 N2 C13 164.7(3) . . . . ?
C29 C28 N2 C13 -13.8(4) . . . . ?
C27 C28 N2 Ti1 -20.7(4) . . . . ?
C29 C28 N2 Ti1 160.8(2) . . . . ?
C14 C13 N2 C28 92.8(4) . . . . ?
C18 C13 N2 C28 -88.6(3) . . . . ?
C14 C13 N2 Ti1 -82.0(3) . . . . ?
C18 C13 N2 Ti1 96.6(3) . . . . ?
N1 Ti1 O1 C30 -83.4(6) . . . . ?
N2 Ti1 O1 C30 -175.2(5) . . . . ?
O2 Ti1 O1 C30 4.5(6) . . . . ?
Cl1 Ti1 O1 C30 82.2(6) . . . . ?
Ti1 O1 C30 C36 147.0(5) . . . . ?
Ti1 O1 C30 C31 -86.6(7) . . . . ?
Ti1 O1 C30 C38 29.5(7) . . . . ?
O1 C30 C31 C32 -62.2(6) . . . . ?
C36 C30 C31 C32 64.2(8) . . . . ?
C38 C30 C31 C32 -176.2(4) . . . . ?
C30 C31 C32 C33 -81.8(6) . . . . ?
C31 C32 C33 C34 62.3(6) . . . . ?
C32 C33 C34 C35 4.1(7) . . . . ?
C33 C34 C35 C36 -70.0(6) . . . . ?
C34 C35 C36 C30 88.4(6) . . . . ?
O1 C30 C36 C35 58.2(6) . . . . ?
C31 C30 C36 C35 -66.3(8) . . . . ?
C38 C30 C36 C35 173.9(4) . . . . ?
Ti1 O2 C37 C38 -17.0(10) . . . . ?
Ti1 O2 C37 C43 161.0(4) . . . . ?
O2 C37 C38 C39 -167.9(6) . . . . ?
C43 C37 C38 C39 14.2(7) . . . . ?
O2 C37 C38 C30 59.6(8) . . . . ?
C43 C37 C38 C30 -118.3(6) . . . . ?
O1 C30 C38 C37 -61.0(4) . . . . ?
C36 C30 C38 C37 178.3(4) . . . . ?
C31 C30 C38 C37 55.8(6) . . . . ?
O1 C30 C38 C39 168.0(4) . . . . ?
C36 C30 C38 C39 47.3(6) . . . . ?
C31 C30 C38 C39 -75.3(6) . . . . ?
C37 C38 C39 C40 59.1(5) . . . . ?
C30 C38 C39 C40 -171.8(4) . . . . ?
C38 C39 C40 C41 -85.5(5) . . . . ?
C39 C40 C41 C42 65.6(5) . . . . ?
C40 C41 C42 C43 -64.5(5) . . . . ?
O2 C37 C43 C42 103.8(8) . . . . ?
C38 C37 C43 C42 -78.3(6) . . . . ?
C41 C42 C43 C37 84.5(5) . . . . ?
O2A Ti1 O1A C30A -40(2) . . . . ?
N1 Ti1 O1A C30A -128.6(17) . . . . ?
N2 Ti1 O1A C30A 141.2(18) . . . . ?
Cl1 Ti1 O1A C30A 32(2) . . . . ?
Ti1 O1A C30A C38A 74.1(19) . . . . ?
Ti1 O1A C30A C36A -163.6(15) . . . . ?
Ti1 O1A C30A C31A -53(2) . . . . ?
C38A C30A C31A C32A 83(3) . . . . ?
C36A C30A C31A C32A -65(2) . . . . ?
O1A C30A C31A C32A -159.8(15) . . . . ?
C30A C31A C32A C33A 64(2) . . . . ?
C31A C32A C33A C34A 15.2(19) . . . . ?
C32A C33A C34A C35A -81.2(13) . . . . ?
C33A C34A C35A C36A 104.4(13) . . . . ?
C38A C30A C36A C35A -103(2) . . . . ?
C31A C30A C36A C35A 46(3) . . . . ?
O1A C30A C36A C35A 145.4(14) . . . . ?
C34A C35A C36A C30A -75.6(19) . . . . ?
Ti1 O2A C37A C38A -24(5) . . . . ?
Ti1 O2A C37A C43A 172(2) . . . . ?
C36A C30A C38A C37A -165(2) . . . . ?
C31A C30A C38A C37A 50(3) . . . . ?
O1A C30A C38A C37A -62(2) . . . . ?
C36A C30A C38A C39A -41(3) . . . . ?
C31A C30A C38A C39A 174.0(18) . . . . ?
O1A C30A C38A C39A 62(2) . . . . ?
O2A C37A C38A C30A 46(3) . . . . ?
C43A C37A C38A C30A -150(2) . . . . ?
O2A C37A C38A C39A -86(3) . . . . ?
C43A C37A C38A C39A 78(3) . . . . ?
C30A C38A C39A C40A 154.6(19) . . . . ?
C37A C38A C39A C40A -79.9(17) . . . . ?
C38A C39A C40A C41A 57.9(17) . . . . ?
C39A C40A C41A C42A -59.3(17) . . . . ?
C40A C41A C42A C43A 76.9(17) . . . . ?
O2A C37A C43A C42A 143(2) . . . . ?
C38A C37A C43A C42A -21(3) . . . . ?
C41A C42A C43A C37A -49(2) . . . . ?


# start Validation Reply Form
_vrf_PLAT412_12                  
;
PROBLEM: Short Intra XH3 .. XHn     H8A      ..H39C     .       1.96 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: Disorder model of cycloheptyl rings
;
# end Validation Reply Form
# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2004563'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

_audit_creation_date             2020-08-26T10:15:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C50 H84 Cl1 N2 O2 P2 Si1 Ti1'
_chemical_formula_sum            'C50 H84 Cl N2 O2 P2 Si Ti'
_chemical_formula_weight         918.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7360(2)
_cell_length_b                   27.4049(6)
_cell_length_c                   19.8324(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.6120(10)
_cell_angle_gamma                90
_cell_volume                     5256.37(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23994
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      29.55
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988

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

_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.955

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 286 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_number            41202
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         29.216
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             14122
_reflns_number_gt                9688
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+3.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14122
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_ref         0.156
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.099

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2813(2) 0.72810(8) 0.21365(11) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.1515(2) 0.70700(9) 0.19431(12) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.0801(3) 0.72136(10) 0.13216(13) 0.0237(5) Uani 1 1 d . . . . .
H3 H -0.009235 0.708323 0.118497 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1369(3) 0.75405(10) 0.09046(13) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.086642 0.763464 0.048566 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2665(3) 0.77310(9) 0.10945(12) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.305887 0.794707 0.079505 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3413(2) 0.76143(9) 0.17157(11) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.0893(3) 0.66836(10) 0.23636(13) 0.0253(5) Uani 1 1 d . . . . .
H7 H 0.152131 0.664042 0.279503 0.03 Uiso 1 1 calc R U . . .
C8 C -0.0523(3) 0.68181(15) 0.25458(19) 0.0482(9) Uani 1 1 d . . . . .
H8A H -0.045655 0.711599 0.282113 0.072 Uiso 1 1 calc R U . . .
H8B H -0.088113 0.65516 0.280484 0.072 Uiso 1 1 calc R U . . .
H8C H -0.114919 0.687411 0.21298 0.072 Uiso 1 1 calc R U . . .
C9 C 0.0813(5) 0.61961(13) 0.1983(2) 0.0573(11) Uani 1 1 d . . . . .
H9A H 0.018214 0.622747 0.156319 0.086 Uiso 1 1 calc R U . . .
H9B H 0.047028 0.594277 0.226986 0.086 Uiso 1 1 calc R U . . .
H9C H 0.173551 0.610618 0.187289 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4852(2) 0.78254(9) 0.19146(12) 0.0199(5) Uani 1 1 d . . . . .
H10 H 0.504132 0.781067 0.242061 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4977(3) 0.83577(10) 0.17037(15) 0.0300(6) Uani 1 1 d . . . . .
H11A H 0.486938 0.838042 0.120724 0.045 Uiso 1 1 calc R U . . .
H11B H 0.588716 0.848364 0.188482 0.045 Uiso 1 1 calc R U . . .
H11C H 0.425407 0.855091 0.188352 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5948(3) 0.75106(11) 0.16204(15) 0.0286(6) Uani 1 1 d . . . . .
H12A H 0.591896 0.717809 0.180011 0.043 Uiso 1 1 calc R U . . .
H12B H 0.686645 0.765084 0.174923 0.043 Uiso 1 1 calc R U . . .
H12C H 0.575602 0.750233 0.11245 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4531(3) 0.64417(10) 0.24742(13) 0.0279(6) Uani 1 1 d . . . . .
H13A H 0.419939 0.655416 0.201508 0.042 Uiso 1 1 calc R U . . .
H13B H 0.407447 0.613372 0.25647 0.042 Uiso 1 1 calc R U . . .
H13C H 0.553322 0.639138 0.251175 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4203(2) 0.68172(8) 0.29796(12) 0.0166(4) Uani 1 1 d . . . . .
C15 C 0.4710(2) 0.67661(8) 0.37322(11) 0.0156(4) Uani 1 1 d . . . . .
H15 H 0.388351 0.683702 0.397253 0.019 Uiso 1 1 calc R U . . .
C16 C 0.5201(2) 0.62614(8) 0.39805(12) 0.0172(4) Uani 1 1 d . . . . .
C17 C 0.4548(3) 0.60795(9) 0.45882(13) 0.0234(5) Uani 1 1 d . . . . .
H17A H 0.359817 0.597344 0.444331 0.035 Uiso 1 1 calc R U . . .
H17B H 0.453677 0.634302 0.49216 0.035 Uiso 1 1 calc R U . . .
H17C H 0.508432 0.580404 0.479399 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6549(2) 0.55507(9) 0.38783(12) 0.0202(5) Uani 1 1 d . . . . .
C19 C 0.7950(3) 0.54985(9) 0.41422(13) 0.0244(5) Uani 1 1 d . . . . .
C20 C 0.8458(3) 0.50295(10) 0.42805(15) 0.0310(6) Uani 1 1 d . . . . .
H20 H 0.939676 0.498806 0.446244 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7623(3) 0.46225(10) 0.41585(15) 0.0327(6) Uani 1 1 d . . . . .
H21 H 0.798902 0.430546 0.425487 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6261(3) 0.46799(10) 0.38968(15) 0.0298(6) Uani 1 1 d . . . . .
H22 H 0.569502 0.439903 0.381369 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5690(3) 0.51404(9) 0.37504(13) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.8863(3) 0.59423(10) 0.43014(16) 0.0300(6) Uani 1 1 d . . . . .
H24 H 0.841572 0.622414 0.40414 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8937(3) 0.60671(11) 0.50618(17) 0.0373(7) Uani 1 1 d . . . . .
H25A H 0.800199 0.612414 0.518208 0.056 Uiso 1 1 calc R U . . .
H25B H 0.949661 0.636177 0.515662 0.056 Uiso 1 1 calc R U . . .
H25C H 0.93606 0.579486 0.533076 0.056 Uiso 1 1 calc R U . . .
C26 C 1.0321(3) 0.58834(12) 0.40905(18) 0.0393(7) Uani 1 1 d . . . . .
H26A H 1.082075 0.563165 0.437127 0.059 Uiso 1 1 calc R U . . .
H26B H 1.081882 0.619395 0.415344 0.059 Uiso 1 1 calc R U . . .
H26C H 1.025593 0.578714 0.361194 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4200(3) 0.51752(10) 0.34306(14) 0.0266(5) Uani 1 1 d . . . . .
H27 H 0.392156 0.552623 0.343559 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3207(3) 0.48857(12) 0.38292(19) 0.0409(7) Uani 1 1 d . . . . .
H28A H 0.337397 0.453553 0.378057 0.061 Uiso 1 1 calc R U . . .
H28B H 0.225005 0.496144 0.365083 0.061 Uiso 1 1 calc R U . . .
H28C H 0.336421 0.497582 0.431008 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4069(4) 0.50084(13) 0.26885(17) 0.0428(8) Uani 1 1 d . . . . .
H29A H 0.47014 0.519895 0.244165 0.064 Uiso 1 1 calc R U . . .
H29B H 0.311713 0.505818 0.248029 0.064 Uiso 1 1 calc R U . . .
H29C H 0.430564 0.46615 0.266896 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5774(2) 0.71863(8) 0.39568(12) 0.0172(4) Uani 1 1 d . . . . .
C31 C 0.7052(2) 0.71994(10) 0.35719(15) 0.0269(5) Uani 1 1 d . . . . .
H31A H 0.682523 0.733502 0.310981 0.032 Uiso 1 1 calc R U . . .
H31B H 0.745422 0.686966 0.35381 0.032 Uiso 1 1 calc R U . . .
C32 C 0.8040(3) 0.75370(12) 0.4015(2) 0.0438(8) Uani 1 1 d . . . . .
H32A H 0.783168 0.78838 0.390764 0.053 Uiso 1 1 calc R U . . .
H32B H 0.901347 0.747018 0.394601 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7781(3) 0.74176(12) 0.47513(19) 0.0429(8) Uani 1 1 d . . . . .
H33A H 0.853702 0.721231 0.497482 0.051 Uiso 1 1 calc R U . . .
H33B H 0.772954 0.772136 0.501739 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6395(3) 0.71411(10) 0.47032(14) 0.0270(5) Uani 1 1 d . . . . .
H34A H 0.654591 0.679428 0.483053 0.032 Uiso 1 1 calc R U . . .
H34B H 0.577285 0.728943 0.500736 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1431(2) 0.86229(9) 0.28247(12) 0.0202(5) Uani 1 1 d . . . . .
C36 C 0.1042(3) 0.87264(10) 0.20556(13) 0.0277(5) Uani 1 1 d . . . . .
H36A H 0.112916 0.907888 0.196004 0.033 Uiso 1 1 calc R U . . .
H36B H 0.165783 0.854308 0.17826 0.033 Uiso 1 1 calc R U . . .
C37 C -0.0465(3) 0.85590(13) 0.18824(16) 0.0421(8) Uani 1 1 d . . . . .
H37A H -0.108827 0.884378 0.180179 0.051 Uiso 1 1 calc R U . . .
H37B H -0.056095 0.835176 0.147082 0.051 Uiso 1 1 calc R U . . .
C38 C -0.0809(3) 0.82710(12) 0.24936(16) 0.0371(7) Uani 1 1 d . . . . .
H38A H -0.051514 0.79264 0.246644 0.045 Uiso 1 1 calc R U . . .
H38B H -0.181188 0.828208 0.253532 0.045 Uiso 1 1 calc R U . . .
C39 C 0.0024(3) 0.85349(10) 0.30866(14) 0.0264(5) Uani 1 1 d . . . . .
H39A H 0.012572 0.832924 0.34997 0.032 Uiso 1 1 calc R U . . .
H39B H -0.041987 0.884709 0.318884 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0437(6) 0.99182(16) 0.2543(2) 0.0800(17) Uani 1 1 d . . . . .
H40A H -0.009736 0.963106 0.237486 0.12 Uiso 1 1 calc R U . . .
H40B H 0.112988 0.999276 0.223645 0.12 Uiso 1 1 calc R U . . .
H40C H -0.018625 1.019753 0.2561 0.12 Uiso 1 1 calc R U . . .
C41 C -0.0046(4) 0.97926(14) 0.3993(2) 0.0535(10) Uani 1 1 d . . . . .
H41A H 0.038301 0.976043 0.446311 0.08 Uiso 1 1 calc R U . . .
H41B H -0.067818 0.951849 0.388199 0.08 Uiso 1 1 calc R U . . .
H41C H -0.056314 1.009974 0.394228 0.08 Uiso 1 1 calc R U . . .
C42 C 0.2542(4) 1.02960(12) 0.3687(2) 0.0496(9) Uani 1 1 d . . . . .
H42A H 0.202593 1.060182 0.370554 0.074 Uiso 1 1 calc R U . . .
H42B H 0.322378 1.03293 0.336322 0.074 Uiso 1 1 calc R U . . .
H42C H 0.301741 1.022202 0.413834 0.074 Uiso 1 1 calc R U . . .
C43 C 0.2932(3) 0.87958(9) 0.49487(12) 0.0211(5) Uani 1 1 d . . . . .
C44 C 0.1377(3) 0.86796(10) 0.48232(13) 0.0253(5) Uani 1 1 d . . . . .
H44A H 0.096393 0.871553 0.524839 0.038 Uiso 1 1 calc R U . . .
H44B H 0.124859 0.834387 0.465777 0.038 Uiso 1 1 calc R U . . .
H44C H 0.092761 0.890548 0.44835 0.038 Uiso 1 1 calc R U . . .
C45 C 0.3151(3) 0.93018(10) 0.52686(14) 0.0279(6) Uani 1 1 d . . . . .
H45A H 0.271112 0.931561 0.56883 0.042 Uiso 1 1 calc R U . . .
H45B H 0.273964 0.954932 0.495056 0.042 Uiso 1 1 calc R U . . .
H45C H 0.414433 0.936465 0.537173 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3598(3) 0.84041(10) 0.54415(13) 0.0269(5) Uani 1 1 d . . . . .
H46A H 0.456474 0.849034 0.558312 0.04 Uiso 1 1 calc R U . . .
H46B H 0.355675 0.808644 0.521306 0.04 Uiso 1 1 calc R U . . .
H46C H 0.309428 0.83867 0.584123 0.04 Uiso 1 1 calc R U . . .
C47 C 0.5456(2) 0.89519(9) 0.41324(13) 0.0218(5) Uani 1 1 d . . . . .
C48 C 0.5559(3) 0.95111(9) 0.41515(16) 0.0291(6) Uani 1 1 d . . . . .
H48A H 0.518966 0.963381 0.455825 0.044 Uiso 1 1 calc R U . . .
H48B H 0.502483 0.964753 0.374624 0.044 Uiso 1 1 calc R U . . .
H48C H 0.653008 0.960867 0.416215 0.044 Uiso 1 1 calc R U . . .
C49 C 0.6375(3) 0.87329(11) 0.47352(15) 0.0305(6) Uani 1 1 d . . . . .
H49A H 0.734816 0.879618 0.468293 0.046 Uiso 1 1 calc R U . . .
H49B H 0.621954 0.837997 0.475126 0.046 Uiso 1 1 calc R U . . .
H49C H 0.614718 0.888225 0.515726 0.046 Uiso 1 1 calc R U . . .
C50 C 0.5993(3) 0.87739(10) 0.34706(15) 0.0269(5) Uani 1 1 d . . . . .
H50A H 0.542146 0.891354 0.307872 0.04 Uiso 1 1 calc R U . . .
H50B H 0.594337 0.841703 0.344827 0.04 Uiso 1 1 calc R U . . .
H50C H 0.695427 0.887844 0.346547 0.04 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17987(6) 0.73848(2) 0.41791(3) 0.02252(13) Uani 1 1 d . . . . .
N1 N 0.34602(19) 0.72008(7) 0.28201(10) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.6087(2) 0.60303(7) 0.36805(10) 0.0187(4) Uani 1 1 d . . . . .
O1 O 0.50918(16) 0.76387(6) 0.38726(9) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.22234(17) 0.81931(6) 0.29028(8) 0.0207(3) Uani 1 1 d . . . . .
P1 P 0.25978(7) 0.91202(2) 0.32432(3) 0.02012(13) Uani 1 1 d . . . . .
P2 P 0.36240(6) 0.87085(2) 0.41064(3) 0.01608(12) Uani 1 1 d . . . . .
Si1 Si 0.13203(9) 0.97909(3) 0.34105(4) 0.0345(2) Uani 1 1 d . . . . .
Ti1 Ti 0.32896(4) 0.78106(2) 0.35274(2) 0.01414(9) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(3) . ?
C1 C6 1.408(3) . ?
C1 N1 1.444(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.516(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.95 . ?
C4 C5 1.378(4) . ?
C4 H4 0.95 . ?
C5 C6 1.394(3) . ?
C5 H5 0.95 . ?
C6 C10 1.525(3) . ?
C7 C8 1.510(4) . ?
C7 C9 1.532(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.526(3) . ?
C10 C12 1.538(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.496(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 N1 1.294(3) . ?
C14 C15 1.524(3) . ?
C15 C16 1.526(3) . ?
C15 C30 1.579(3) . ?
C15 H15 1 . ?
C16 N2 1.272(3) . ?
C16 C17 1.511(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C23 1.406(4) . ?
C18 C19 1.411(3) . ?
C18 N2 1.429(3) . ?
C19 C20 1.393(4) . ?
C19 C24 1.518(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.95 . ?
C21 C22 1.377(4) . ?
C21 H21 0.95 . ?
C22 C23 1.396(4) . ?
C22 H22 0.95 . ?
C23 C27 1.518(4) . ?
C24 C26 1.535(4) . ?
C24 C25 1.540(4) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C29 1.532(4) . ?
C27 C28 1.538(4) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O1 1.407(3) . ?
C30 C31 1.533(3) . ?
C30 C34 1.538(3) . ?
C31 C32 1.536(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.545(5) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.541(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 O2 1.406(3) . ?
C35 C39 1.539(4) . ?
C35 C36 1.555(3) . ?
C35 P1 1.902(3) . ?
C36 C37 1.538(4) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.516(5) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.531(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 Si1 1.866(4) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 Si1 1.860(4) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 Si1 1.866(4) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.530(3) . ?
C43 C44 1.539(3) . ?
C43 C46 1.543(4) . ?
C43 P2 1.887(2) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C49 1.531(4) . ?
C47 C48 1.536(3) . ?
C47 C50 1.547(4) . ?
C47 P2 1.899(2) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
Cl1 Ti1 2.3604(7) . ?
N1 Ti1 2.2005(19) . ?
O1 Ti1 1.8689(16) . ?
O2 Ti1 1.8479(17) . ?
P1 P2 2.1927(9) . ?
P1 Si1 2.2651(10) . ?
P2 Ti1 2.7191(7) . ?

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
C2 C1 C6 121.8(2) . . ?
C2 C1 N1 118.4(2) . . ?
C6 C1 N1 119.3(2) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 119.4(2) . . ?
C1 C2 C7 122.8(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C10 120.8(2) . . ?
C1 C6 C10 121.6(2) . . ?
C8 C7 C2 113.2(2) . . ?
C8 C7 C9 109.6(3) . . ?
C2 C7 C9 109.8(2) . . ?
C8 C7 H7 108 . . ?
C2 C7 H7 108 . . ?
C9 C7 H7 108 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.0(2) . . ?
C6 C10 C12 110.2(2) . . ?
C11 C10 C12 110.6(2) . . ?
C6 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C13 123.4(2) . . ?
N1 C14 C15 115.0(2) . . ?
C13 C14 C15 121.5(2) . . ?
C14 C15 C16 116.97(19) . . ?
C14 C15 C30 109.72(18) . . ?
C16 C15 C30 113.50(18) . . ?
C14 C15 H15 105.2 . . ?
C16 C15 H15 105.2 . . ?
C30 C15 H15 105.2 . . ?
N2 C16 C17 125.4(2) . . ?
N2 C16 C15 120.3(2) . . ?
C17 C16 C15 114.30(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.0(2) . . ?
C23 C18 N2 121.6(2) . . ?
C19 C18 N2 117.1(2) . . ?
C20 C19 C18 118.2(2) . . ?
C20 C19 C24 120.8(2) . . ?
C18 C19 C24 120.9(2) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 118.1(2) . . ?
C22 C23 C27 118.8(2) . . ?
C18 C23 C27 123.0(2) . . ?
C19 C24 C26 113.4(2) . . ?
C19 C24 C25 110.0(2) . . ?
C26 C24 C25 110.5(2) . . ?
C19 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 110.6(2) . . ?
C23 C27 C28 112.4(2) . . ?
C29 C27 C28 110.6(3) . . ?
C23 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 108.63(19) . . ?
O1 C30 C34 108.24(19) . . ?
C31 C30 C34 103.3(2) . . ?
O1 C30 C15 108.86(17) . . ?
C31 C30 C15 114.87(19) . . ?
C34 C30 C15 112.7(2) . . ?
C30 C31 C32 102.7(2) . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C32 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C31 C32 C33 104.7(2) . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 106.4(2) . . ?
C34 C33 H33A 110.4 . . ?
C32 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C30 C34 C33 105.3(2) . . ?
C30 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C30 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 C39 109.3(2) . . ?
O2 C35 C36 109.2(2) . . ?
C39 C35 C36 103.5(2) . . ?
O2 C35 P1 105.05(15) . . ?
C39 C35 P1 118.35(17) . . ?
C36 C35 P1 111.30(18) . . ?
C37 C36 C35 106.5(2) . . ?
C37 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C38 C37 C36 105.6(2) . . ?
C38 C37 H37A 110.6 . . ?
C36 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C37 C38 C39 102.8(3) . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C39 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C38 C39 C35 103.2(2) . . ?
C38 C39 H39A 111.1 . . ?
C35 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
C35 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 110.0(2) . . ?
C45 C43 C46 109.8(2) . . ?
C44 C43 C46 107.0(2) . . ?
C45 C43 P2 115.78(18) . . ?
C44 C43 P2 105.99(16) . . ?
C46 C43 P2 107.80(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 109.9(2) . . ?
C49 C47 C50 108.3(2) . . ?
C48 C47 C50 107.9(2) . . ?
C49 C47 P2 110.27(18) . . ?
C48 C47 P2 114.20(17) . . ?
C50 C47 P2 105.93(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 N1 C1 121.60(19) . . ?
C14 N1 Ti1 122.83(16) . . ?
C1 N1 Ti1 115.21(14) . . ?
C16 N2 C18 122.6(2) . . ?
C30 O1 Ti1 132.54(14) . . ?
C35 O2 Ti1 143.84(15) . . ?
C35 P1 P2 99.64(8) . . ?
C35 P1 Si1 109.57(8) . . ?
P2 P1 Si1 120.77(4) . . ?
C43 P2 C47 111.19(11) . . ?
C43 P2 P1 116.67(8) . . ?
C47 P2 P1 100.52(9) . . ?
C43 P2 Ti1 116.80(8) . . ?
C47 P2 Ti1 113.31(8) . . ?
P1 P2 Ti1 96.56(3) . . ?
C41 Si1 C42 107.01(17) . . ?
C41 Si1 C40 106.6(2) . . ?
C42 Si1 C40 110.1(2) . . ?
C41 Si1 P1 122.49(13) . . ?
C42 Si1 P1 107.63(11) . . ?
C40 Si1 P1 102.66(12) . . ?
O2 Ti1 O1 145.07(8) . . ?
O2 Ti1 N1 94.66(7) . . ?
O1 Ti1 N1 84.58(7) . . ?
O2 Ti1 Cl1 108.31(6) . . ?
O1 Ti1 Cl1 106.58(6) . . ?
N1 Ti1 Cl1 94.01(5) . . ?
O2 Ti1 P2 78.49(5) . . ?
O1 Ti1 P2 90.67(5) . . ?
N1 Ti1 P2 160.45(5) . . ?
Cl1 Ti1 P2 105.51(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.1(3) . . . . ?
N1 C1 C2 C3 169.9(2) . . . . ?
C6 C1 C2 C7 175.5(2) . . . . ?
N1 C1 C2 C7 -12.6(3) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C7 C2 C3 C4 -175.9(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C4 C5 C6 C10 179.5(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
N1 C1 C6 C5 -171.6(2) . . . . ?
C2 C1 C6 C10 -177.3(2) . . . . ?
N1 C1 C6 C10 10.9(3) . . . . ?
C3 C2 C7 C8 -57.8(3) . . . . ?
C1 C2 C7 C8 124.6(3) . . . . ?
C3 C2 C7 C9 65.0(3) . . . . ?
C1 C2 C7 C9 -112.6(3) . . . . ?
C5 C6 C10 C11 39.2(3) . . . . ?
C1 C6 C10 C11 -143.3(2) . . . . ?
C5 C6 C10 C12 -85.1(3) . . . . ?
C1 C6 C10 C12 92.4(3) . . . . ?
N1 C14 C15 C16 162.1(2) . . . . ?
C13 C14 C15 C16 -16.8(3) . . . . ?
N1 C14 C15 C30 -66.8(2) . . . . ?
C13 C14 C15 C30 114.3(2) . . . . ?
C14 C15 C16 N2 51.4(3) . . . . ?
C30 C15 C16 N2 -78.0(3) . . . . ?
C14 C15 C16 C17 -128.6(2) . . . . ?
C30 C15 C16 C17 102.0(2) . . . . ?
C23 C18 C19 C20 -0.7(4) . . . . ?
N2 C18 C19 C20 -174.2(2) . . . . ?
C23 C18 C19 C24 -178.0(2) . . . . ?
N2 C18 C19 C24 8.5(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C24 C19 C20 C21 177.9(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C21 C22 C23 C27 177.0(3) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
N2 C18 C23 C22 173.7(2) . . . . ?
C19 C18 C23 C27 -176.5(2) . . . . ?
N2 C18 C23 C27 -3.3(4) . . . . ?
C20 C19 C24 C26 44.2(4) . . . . ?
C18 C19 C24 C26 -138.6(3) . . . . ?
C20 C19 C24 C25 -80.1(3) . . . . ?
C18 C19 C24 C25 97.1(3) . . . . ?
C22 C23 C27 C29 -72.1(3) . . . . ?
C18 C23 C27 C29 104.9(3) . . . . ?
C22 C23 C27 C28 52.1(3) . . . . ?
C18 C23 C27 C28 -130.9(3) . . . . ?
C14 C15 C30 O1 63.2(2) . . . . ?
C16 C15 C30 O1 -163.86(18) . . . . ?
C14 C15 C30 C31 -58.8(2) . . . . ?
C16 C15 C30 C31 74.1(3) . . . . ?
C14 C15 C30 C34 -176.72(19) . . . . ?
C16 C15 C30 C34 -43.8(3) . . . . ?
O1 C30 C31 C32 72.6(2) . . . . ?
C34 C30 C31 C32 -42.2(3) . . . . ?
C15 C30 C31 C32 -165.3(2) . . . . ?
C30 C31 C32 C33 36.2(3) . . . . ?
C31 C32 C33 C34 -16.5(3) . . . . ?
O1 C30 C34 C33 -83.1(2) . . . . ?
C31 C30 C34 C33 32.0(3) . . . . ?
C15 C30 C34 C33 156.5(2) . . . . ?
C32 C33 C34 C30 -9.5(3) . . . . ?
O2 C35 C36 C37 101.4(2) . . . . ?
C39 C35 C36 C37 -14.9(3) . . . . ?
P1 C35 C36 C37 -143.1(2) . . . . ?
C35 C36 C37 C38 -11.7(3) . . . . ?
C36 C37 C38 C39 33.9(3) . . . . ?
C37 C38 C39 C35 -43.5(3) . . . . ?
O2 C35 C39 C38 -80.5(2) . . . . ?
C36 C35 C39 C38 35.7(3) . . . . ?
P1 C35 C39 C38 159.39(19) . . . . ?
C13 C14 N1 C1 3.8(4) . . . . ?
C15 C14 N1 C1 -175.02(19) . . . . ?
C13 C14 N1 Ti1 -168.92(19) . . . . ?
C15 C14 N1 Ti1 12.2(3) . . . . ?
C2 C1 N1 C14 85.6(3) . . . . ?
C6 C1 N1 C14 -102.2(3) . . . . ?
C2 C1 N1 Ti1 -101.1(2) . . . . ?
C6 C1 N1 Ti1 71.1(2) . . . . ?
C17 C16 N2 C18 2.0(4) . . . . ?
C15 C16 N2 C18 -177.9(2) . . . . ?
C23 C18 N2 C16 72.1(3) . . . . ?
C19 C18 N2 C16 -114.5(3) . . . . ?
C31 C30 O1 Ti1 122.7(2) . . . . ?
C34 C30 O1 Ti1 -125.82(19) . . . . ?
C15 C30 O1 Ti1 -3.1(3) . . . . ?
C39 C35 O2 Ti1 -76.7(3) . . . . ?
C36 C35 O2 Ti1 170.7(2) . . . . ?
P1 C35 O2 Ti1 51.2(3) . . . . ?
C45 C43 P2 C47 47.0(2) . . . . ?
C44 C43 P2 C47 169.27(16) . . . . ?
C46 C43 P2 C47 -76.45(19) . . . . ?
C45 C43 P2 P1 -67.5(2) . . . . ?
C44 C43 P2 P1 54.82(18) . . . . ?
C46 C43 P2 P1 169.11(14) . . . . ?
C45 C43 P2 Ti1 179.15(16) . . . . ?
C44 C43 P2 Ti1 -58.57(18) . . . . ?
C46 C43 P2 Ti1 55.72(18) . . . . ?
C49 C47 P2 C43 52.7(2) . . . . ?
C48 C47 P2 C43 -71.7(2) . . . . ?
C50 C47 P2 C43 169.68(16) . . . . ?
C49 C47 P2 P1 176.85(17) . . . . ?
C48 C47 P2 P1 52.5(2) . . . . ?
C50 C47 P2 P1 -66.15(17) . . . . ?
C49 C47 P2 Ti1 -81.24(19) . . . . ?
C48 C47 P2 Ti1 154.40(17) . . . . ?
C50 C47 P2 Ti1 35.77(19) . . . . ?
C35 O2 Ti1 O1 -101.8(3) . . . . ?
C35 O2 Ti1 N1 171.0(3) . . . . ?
C35 O2 Ti1 Cl1 75.2(3) . . . . ?
C35 O2 Ti1 P2 -27.5(3) . . . . ?
C30 O1 Ti1 O2 -125.7(2) . . . . ?
C30 O1 Ti1 N1 -35.3(2) . . . . ?
C30 O1 Ti1 Cl1 57.3(2) . . . . ?
C30 O1 Ti1 P2 163.70(19) . . . . ?



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

data_11b
_database_code_depnum_ccdc_archive 'CCDC 2004566'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

_audit_creation_date             2019-10-07T22:46:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C41 H60 Cl1 N2 O2 Ti1'
_chemical_formula_sum            'C41 H60 Cl1 N2 O2 Ti1'
_chemical_formula_weight         696.26

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9626(9)
_cell_length_b                   11.7424(6)
_cell_length_c                   19.4368(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.640(4)
_cell_angle_gamma                90
_cell_volume                     3827.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10386
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      29.29
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500

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

_exptl_absorpt_coefficient_mu    0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_T_max  1.0000

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 154 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_number            25621
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             10254
_reflns_number_gt                5717
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10254
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.067

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.20781(14) 0.03745(19) 0.30709(13) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.24161(14) -0.0035(2) 0.37302(13) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.20069(15) -0.0891(2) 0.40370(14) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.222477 -0.118322 0.448065 0.039 Uiso 1 1 calc R U . . .
C4 C 0.12889(15) -0.1312(2) 0.36998(15) 0.0339(6) Uani 1 1 d . . . . .
H4 H 0.101647 -0.188723 0.391512 0.041 Uiso 1 1 calc R U . . .
C5 C 0.09676(15) -0.0904(2) 0.30545(14) 0.0310(6) Uani 1 1 d . . . . .
H5 H 0.047396 -0.120177 0.283163 0.037 Uiso 1 1 calc R U . . .
C6 C 0.13505(14) -0.0060(2) 0.27196(13) 0.0252(5) Uani 1 1 d . . . . .
C7 C 0.32029(14) 0.0424(2) 0.41024(13) 0.0285(6) Uani 1 1 d . . . . .
H7 H 0.320134 0.126571 0.402526 0.034 Uiso 1 1 calc R U . . .
C8 C 0.33366(18) 0.0225(3) 0.48907(14) 0.0436(7) Uani 1 1 d . . . . .
H8A H 0.38538 0.054228 0.509364 0.065 Uiso 1 1 calc R U . . .
H8B H 0.291179 0.059896 0.509716 0.065 Uiso 1 1 calc R U . . .
H8C H 0.332976 -0.059481 0.498543 0.065 Uiso 1 1 calc R U . . .
C9 C 0.39173(16) -0.0067(3) 0.37976(15) 0.0394(7) Uani 1 1 d . . . . .
H9A H 0.441342 0.024661 0.404972 0.059 Uiso 1 1 calc R U . . .
H9B H 0.39222 -0.089842 0.384472 0.059 Uiso 1 1 calc R U . . .
H9C H 0.387126 0.013679 0.330433 0.059 Uiso 1 1 calc R U . . .
C10 C 0.09641(14) 0.0353(2) 0.20066(13) 0.0281(6) Uani 1 1 d . . . . .
H10 H 0.13338 0.09097 0.183197 0.034 Uiso 1 1 calc R U . . .
C11 C 0.01702(14) 0.0953(2) 0.20348(15) 0.0338(6) Uani 1 1 d . . . . .
H11A H -0.005819 0.120494 0.156642 0.051 Uiso 1 1 calc R U . . .
H11B H -0.019888 0.042434 0.221189 0.051 Uiso 1 1 calc R U . . .
H11C H 0.025843 0.161452 0.234418 0.051 Uiso 1 1 calc R U . . .
C12 C 0.08300(16) -0.0645(2) 0.14848(15) 0.0385(7) Uani 1 1 d . . . . .
H12A H 0.0581 -0.035942 0.103005 0.058 Uiso 1 1 calc R U . . .
H12B H 0.134363 -0.099773 0.144026 0.058 Uiso 1 1 calc R U . . .
H12C H 0.048034 -0.121238 0.165312 0.058 Uiso 1 1 calc R U . . .
C13 C 0.35609(13) 0.4547(2) 0.29833(13) 0.0233(5) Uani 1 1 d . . . . .
C14 C 0.33111(13) 0.5640(2) 0.27588(13) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.37062(15) 0.6571(2) 0.31033(14) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.354466 0.732177 0.296487 0.039 Uiso 1 1 calc R U . . .
C16 C 0.43273(15) 0.6415(2) 0.36414(14) 0.0356(6) Uani 1 1 d . . . . .
H16 H 0.458751 0.705718 0.387088 0.043 Uiso 1 1 calc R U . . .
C17 C 0.45711(15) 0.5332(2) 0.38467(14) 0.0327(6) Uani 1 1 d . . . . .
H17 H 0.50059 0.523633 0.421166 0.039 Uiso 1 1 calc R U . . .
C18 C 0.41915(14) 0.4374(2) 0.35289(13) 0.0268(5) Uani 1 1 d . . . . .
C19 C 0.26411(14) 0.5854(2) 0.21582(13) 0.0277(6) Uani 1 1 d . . . . .
H19 H 0.244083 0.509609 0.197333 0.033 Uiso 1 1 calc R U . . .
C20 C 0.19375(16) 0.6488(2) 0.23966(15) 0.0365(6) Uani 1 1 d . . . . .
H20A H 0.151986 0.660999 0.199692 0.055 Uiso 1 1 calc R U . . .
H20B H 0.172319 0.603408 0.274889 0.055 Uiso 1 1 calc R U . . .
H20C H 0.212061 0.722582 0.259609 0.055 Uiso 1 1 calc R U . . .
C21 C 0.29200(17) 0.6509(2) 0.15605(14) 0.0378(7) Uani 1 1 d . . . . .
H21A H 0.246849 0.662463 0.118883 0.057 Uiso 1 1 calc R U . . .
H21B H 0.313359 0.725023 0.172963 0.057 Uiso 1 1 calc R U . . .
H21C H 0.333687 0.607394 0.137925 0.057 Uiso 1 1 calc R U . . .
C22 C 0.44682(14) 0.3178(2) 0.37624(14) 0.0289(6) Uani 1 1 d . . . . .
H22 H 0.401456 0.264742 0.361012 0.035 Uiso 1 1 calc R U . . .
C23 C 0.46886(17) 0.3049(3) 0.45451(15) 0.0418(7) Uani 1 1 d . . . . .
H23A H 0.485946 0.22639 0.465526 0.063 Uiso 1 1 calc R U . . .
H23B H 0.512451 0.357252 0.47145 0.063 Uiso 1 1 calc R U . . .
H23C H 0.422396 0.322593 0.477064 0.063 Uiso 1 1 calc R U . . .
C24 C 0.51693(17) 0.2788(3) 0.34107(17) 0.0495(8) Uani 1 1 d . . . . .
H24A H 0.503071 0.286963 0.290523 0.074 Uiso 1 1 calc R U . . .
H24B H 0.56381 0.325604 0.357543 0.074 Uiso 1 1 calc R U . . .
H24C H 0.528876 0.198779 0.352602 0.074 Uiso 1 1 calc R U . . .
C25 C 0.29828(15) -0.0128(2) 0.20244(13) 0.0284(6) Uani 1 1 d . . . . .
H25A H 0.332853 -0.014292 0.166337 0.043 Uiso 1 1 calc R U . . .
H25B H 0.321444 -0.060692 0.241629 0.043 Uiso 1 1 calc R U . . .
H25C H 0.245385 -0.041936 0.18324 0.043 Uiso 1 1 calc R U . . .
C26 C 0.29081(13) 0.1079(2) 0.22726(12) 0.0226(5) Uani 1 1 d . . . . .
C27 C 0.33270(13) 0.1903(2) 0.19568(12) 0.0252(5) Uani 1 1 d . . . . .
H27 H 0.353327 0.16659 0.155171 0.03 Uiso 1 1 calc R U . . .
C28 C 0.34825(13) 0.3039(2) 0.21625(12) 0.0238(5) Uani 1 1 d . . . . .
C29 C 0.40503(15) 0.3686(2) 0.17693(14) 0.0343(6) Uani 1 1 d . . . . .
H29A H 0.421714 0.319203 0.141134 0.051 Uiso 1 1 calc R U . . .
H29B H 0.378007 0.43599 0.154872 0.051 Uiso 1 1 calc R U . . .
H29C H 0.451976 0.392437 0.209444 0.051 Uiso 1 1 calc R U . . .
C30 C 0.20239(14) 0.3602(2) 0.45299(12) 0.0239(5) Uani 1 1 d . . . . .
C31 C 0.14873(15) 0.4641(2) 0.43579(14) 0.0299(6) Uani 1 1 d . . . . .
H31A H 0.112926 0.450451 0.391448 0.036 Uiso 1 1 calc R U . . .
H31B H 0.115102 0.474461 0.472771 0.036 Uiso 1 1 calc R U . . .
C32 C 0.19638(17) 0.5724(2) 0.42937(15) 0.0395(7) Uani 1 1 d . . . . .
H32A H 0.22583 0.565245 0.389303 0.047 Uiso 1 1 calc R U . . .
H32B H 0.15932 0.637672 0.420338 0.047 Uiso 1 1 calc R U . . .
C33 C 0.25501(17) 0.5953(2) 0.49487(15) 0.0391(7) Uani 1 1 d . . . . .
H33A H 0.286328 0.664692 0.488669 0.047 Uiso 1 1 calc R U . . .
H33B H 0.225799 0.607795 0.534653 0.047 Uiso 1 1 calc R U . . .
C34 C 0.31037(15) 0.4941(2) 0.50942(13) 0.0318(6) Uani 1 1 d . . . . .
H34A H 0.348039 0.507874 0.552677 0.038 Uiso 1 1 calc R U . . .
H34B H 0.341783 0.484896 0.470772 0.038 Uiso 1 1 calc R U . . .
C35 C 0.26330(14) 0.3854(2) 0.51719(13) 0.0272(5) Uani 1 1 d . . . . .
H35A H 0.235324 0.392839 0.558147 0.033 Uiso 1 1 calc R U . . .
H35B H 0.30081 0.320586 0.525731 0.033 Uiso 1 1 calc R U . . .
C36 C 0.09631(14) 0.2157(2) 0.40245(12) 0.0240(5) Uani 1 1 d . . . . .
C37 C 0.15371(14) 0.2512(2) 0.46593(12) 0.0254(5) Uani 1 1 d . . . . .
H37 H 0.194013 0.188535 0.473531 0.03 Uiso 1 1 calc R U . . .
C38 C 0.11577(16) 0.2552(2) 0.53333(14) 0.0365(7) Uani 1 1 d . . . . .
H38A H 0.158456 0.247543 0.573808 0.044 Uiso 1 1 calc R U . . .
H38B H 0.090344 0.330528 0.536607 0.044 Uiso 1 1 calc R U . . .
C39 C 0.05364(17) 0.1625(3) 0.53732(15) 0.0426(7) Uani 1 1 d . . . . .
H39A H 0.079224 0.086742 0.53745 0.051 Uiso 1 1 calc R U . . .
H39B H 0.030954 0.17066 0.581111 0.051 Uiso 1 1 calc R U . . .
C40 C -0.01208(16) 0.1713(3) 0.47607(14) 0.0373(7) Uani 1 1 d . . . . .
H40A H -0.036165 0.248261 0.474525 0.045 Uiso 1 1 calc R U . . .
H40B H -0.054249 0.11484 0.48082 0.045 Uiso 1 1 calc R U . . .
C41 C 0.02225(15) 0.1492(2) 0.40944(14) 0.0321(6) Uani 1 1 d . . . . .
H41A H 0.034487 0.066982 0.406966 0.038 Uiso 1 1 calc R U . . .
H41B H -0.019014 0.167431 0.369315 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12409(3) 0.36890(5) 0.21529(3) 0.02920(15) Uani 1 1 d . . . . .
N1 N 0.24594(11) 0.13139(16) 0.27718(10) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.31733(11) 0.35327(16) 0.26761(10) 0.0213(4) Uani 1 1 d . . . . .
O1 O 0.24483(9) 0.33824(14) 0.39589(8) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.11173(9) 0.23221(14) 0.34340(8) 0.0245(4) Uani 1 1 d . . . . .
Ti1 Ti 0.21399(2) 0.29311(4) 0.30573(2) 0.02013(11) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.408(3) . ?
C1 C6 1.413(3) . ?
C1 N1 1.444(3) . ?
C2 C3 1.404(3) . ?
C2 C7 1.518(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.95 . ?
C4 C5 1.377(4) . ?
C4 H4 0.95 . ?
C5 C6 1.398(3) . ?
C5 H5 0.95 . ?
C6 C10 1.521(4) . ?
C7 C8 1.533(3) . ?
C7 C9 1.539(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.528(3) . ?
C10 C12 1.544(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.400(3) . ?
C13 C18 1.403(3) . ?
C13 N2 1.446(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.523(3) . ?
C15 C16 1.381(4) . ?
C15 H15 0.95 . ?
C16 C17 1.378(4) . ?
C16 H16 0.95 . ?
C17 C18 1.394(3) . ?
C17 H17 0.95 . ?
C18 C22 1.527(3) . ?
C19 C21 1.527(3) . ?
C19 C20 1.536(3) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.519(4) . ?
C22 C24 1.528(3) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.509(3) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.349(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.407(3) . ?
C27 H27 0.95 . ?
C28 N2 1.328(3) . ?
C28 C29 1.520(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O1 1.434(3) . ?
C30 C35 1.525(3) . ?
C30 C31 1.529(3) . ?
C30 C37 1.564(3) . ?
C31 C32 1.522(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.517(4) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.514(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.525(3) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 O2 1.230(3) . ?
C36 C41 1.503(3) . ?
C36 C37 1.511(3) . ?
C37 C38 1.545(3) . ?
C37 H37 1 . ?
C38 C39 1.525(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.507(4) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.520(3) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
Cl1 Ti1 2.3243(7) . ?
N1 Ti1 2.0733(19) . ?
N2 Ti1 2.1238(19) . ?
O1 Ti1 1.8302(16) . ?
O2 Ti1 2.1068(16) . ?

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
C2 C1 C6 121.5(2) . . ?
C2 C1 N1 118.8(2) . . ?
C6 C1 N1 119.5(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C7 120.5(2) . . ?
C1 C2 C7 121.4(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C10 118.9(2) . . ?
C1 C6 C10 123.4(2) . . ?
C2 C7 C8 114.2(2) . . ?
C2 C7 C9 111.7(2) . . ?
C8 C7 C9 108.7(2) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.1(2) . . ?
C6 C10 C12 110.9(2) . . ?
C11 C10 C12 109.3(2) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.0(2) . . ?
C14 C13 N2 121.9(2) . . ?
C18 C13 N2 116.1(2) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C19 119.1(2) . . ?
C13 C14 C19 123.1(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 117.8(2) . . ?
C17 C18 C22 120.6(2) . . ?
C13 C18 C22 121.6(2) . . ?
C14 C19 C21 112.7(2) . . ?
C14 C19 C20 111.9(2) . . ?
C21 C19 C20 109.2(2) . . ?
C14 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 114.1(2) . . ?
C23 C22 C24 109.1(2) . . ?
C18 C22 C24 111.6(2) . . ?
C23 C22 H22 107.3 . . ?
C18 C22 H22 107.2 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.6(2) . . ?
N1 C26 C25 120.4(2) . . ?
C27 C26 C25 116.0(2) . . ?
C26 C27 C28 128.2(2) . . ?
C26 C27 H27 115.9 . . ?
C28 C27 H27 115.9 . . ?
N2 C28 C27 123.3(2) . . ?
N2 C28 C29 120.8(2) . . ?
C27 C28 C29 115.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C35 108.12(18) . . ?
O1 C30 C31 109.02(19) . . ?
C35 C30 C31 109.4(2) . . ?
O1 C30 C37 108.41(19) . . ?
C35 C30 C37 109.66(19) . . ?
C31 C30 C37 112.16(19) . . ?
C32 C31 C30 112.3(2) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 111.6(2) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108 . . ?
C34 C33 C32 109.1(2) . . ?
C34 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C35 110.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C30 112.4(2) . . ?
C34 C35 H35A 109.1 . . ?
C30 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C30 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
O2 C36 C41 117.7(2) . . ?
O2 C36 C37 121.1(2) . . ?
C41 C36 C37 121.0(2) . . ?
C36 C37 C38 113.7(2) . . ?
C36 C37 C30 112.66(19) . . ?
C38 C37 C30 114.1(2) . . ?
C36 C37 H37 105.1 . . ?
C38 C37 H37 105.1 . . ?
C30 C37 H37 105.1 . . ?
C39 C38 C37 113.6(2) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 110.2(2) . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 109.2(2) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C36 C41 C40 114.9(2) . . ?
C36 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C36 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C26 N1 C1 117.94(19) . . ?
C26 N1 Ti1 125.35(15) . . ?
C1 N1 Ti1 116.16(14) . . ?
C28 N2 C13 117.61(19) . . ?
C28 N2 Ti1 123.84(16) . . ?
C13 N2 Ti1 118.55(14) . . ?
C30 O1 Ti1 133.51(14) . . ?
C36 O2 Ti1 132.79(15) . . ?
O1 Ti1 N1 118.22(8) . . ?
O1 Ti1 O2 84.11(7) . . ?
N1 Ti1 O2 92.53(7) . . ?
O1 Ti1 N2 96.06(7) . . ?
N1 Ti1 N2 87.06(7) . . ?
O2 Ti1 N2 179.58(7) . . ?
O1 Ti1 Cl1 132.37(6) . . ?
N1 Ti1 Cl1 108.45(6) . . ?
O2 Ti1 Cl1 84.95(5) . . ?
N2 Ti1 Cl1 95.21(6) . . ?

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
C6 C1 C2 C3 -0.4(4) . . . . ?
N1 C1 C2 C3 175.3(2) . . . . ?
C6 C1 C2 C7 179.3(2) . . . . ?
N1 C1 C2 C7 -5.0(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C7 C2 C3 C4 180.0(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C10 179.9(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
N1 C1 C6 C5 -174.7(2) . . . . ?
C2 C1 C6 C10 -179.8(2) . . . . ?
N1 C1 C6 C10 4.5(3) . . . . ?
C3 C2 C7 C8 -21.2(3) . . . . ?
C1 C2 C7 C8 159.1(2) . . . . ?
C3 C2 C7 C9 102.7(3) . . . . ?
C1 C2 C7 C9 -77.0(3) . . . . ?
C5 C6 C10 C11 64.8(3) . . . . ?
C1 C6 C10 C11 -114.4(3) . . . . ?
C5 C6 C10 C12 -57.6(3) . . . . ?
C1 C6 C10 C12 123.2(2) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
N2 C13 C14 C15 177.9(2) . . . . ?
C18 C13 C14 C19 178.6(2) . . . . ?
N2 C13 C14 C19 -2.7(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C19 C14 C15 C16 -178.7(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C17 C18 C13 1.1(4) . . . . ?
C16 C17 C18 C22 -180.0(2) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
N2 C13 C18 C17 -178.9(2) . . . . ?
C14 C13 C18 C22 -179.0(2) . . . . ?
N2 C13 C18 C22 2.2(3) . . . . ?
C15 C14 C19 C21 60.4(3) . . . . ?
C13 C14 C19 C21 -119.0(3) . . . . ?
C15 C14 C19 C20 -63.1(3) . . . . ?
C13 C14 C19 C20 117.5(3) . . . . ?
C17 C18 C22 C23 40.4(3) . . . . ?
C13 C18 C22 C23 -140.8(2) . . . . ?
C17 C18 C22 C24 -83.8(3) . . . . ?
C13 C18 C22 C24 95.0(3) . . . . ?
N1 C26 C27 C28 12.1(4) . . . . ?
C25 C26 C27 C28 -167.7(2) . . . . ?
C26 C27 C28 N2 -6.6(4) . . . . ?
C26 C27 C28 C29 172.1(2) . . . . ?
O1 C30 C31 C32 -64.9(3) . . . . ?
C35 C30 C31 C32 53.1(3) . . . . ?
C37 C30 C31 C32 175.0(2) . . . . ?
C30 C31 C32 C33 -56.5(3) . . . . ?
C31 C32 C33 C34 57.7(3) . . . . ?
C32 C33 C34 C35 -57.9(3) . . . . ?
C33 C34 C35 C30 57.7(3) . . . . ?
O1 C30 C35 C34 64.7(2) . . . . ?
C31 C30 C35 C34 -53.9(3) . . . . ?
C37 C30 C35 C34 -177.3(2) . . . . ?
O2 C36 C37 C38 163.8(2) . . . . ?
C41 C36 C37 C38 -22.1(3) . . . . ?
O2 C36 C37 C30 32.0(3) . . . . ?
C41 C36 C37 C30 -153.9(2) . . . . ?
O1 C30 C37 C36 -57.8(2) . . . . ?
C35 C30 C37 C36 -175.64(19) . . . . ?
C31 C30 C37 C36 62.6(3) . . . . ?
O1 C30 C37 C38 170.6(2) . . . . ?
C35 C30 C37 C38 52.8(3) . . . . ?
C31 C30 C37 C38 -69.0(3) . . . . ?
C36 C37 C38 C39 35.7(3) . . . . ?
C30 C37 C38 C39 166.8(2) . . . . ?
C37 C38 C39 C40 -58.2(3) . . . . ?
C38 C39 C40 C41 63.8(3) . . . . ?
O2 C36 C41 C40 -156.1(2) . . . . ?
C37 C36 C41 C40 29.5(3) . . . . ?
C39 C40 C41 C36 -49.2(3) . . . . ?
C27 C26 N1 C1 -178.0(2) . . . . ?
C25 C26 N1 C1 1.9(3) . . . . ?
C27 C26 N1 Ti1 10.9(3) . . . . ?
C25 C26 N1 Ti1 -169.30(17) . . . . ?
C2 C1 N1 C26 102.1(3) . . . . ?
C6 C1 N1 C26 -82.1(3) . . . . ?
C2 C1 N1 Ti1 -85.9(2) . . . . ?
C6 C1 N1 Ti1 89.9(2) . . . . ?
C27 C28 N2 C13 160.7(2) . . . . ?
C29 C28 N2 C13 -17.9(3) . . . . ?
C27 C28 N2 Ti1 -20.2(3) . . . . ?
C29 C28 N2 Ti1 161.14(17) . . . . ?
C14 C13 N2 C28 94.2(3) . . . . ?
C18 C13 N2 C28 -87.0(3) . . . . ?
C14 C13 N2 Ti1 -84.9(2) . . . . ?
C18 C13 N2 Ti1 93.9(2) . . . . ?
C35 C30 O1 Ti1 175.07(16) . . . . ?
C31 C30 O1 Ti1 -66.1(3) . . . . ?
C37 C30 O1 Ti1 56.3(3) . . . . ?
C41 C36 O2 Ti1 -168.00(16) . . . . ?
C37 C36 O2 Ti1 6.3(3) . . . . ?
C30 O1 Ti1 N1 -110.9(2) . . . . ?
C30 O1 Ti1 O2 -21.21(19) . . . . ?
C30 O1 Ti1 N2 159.2(2) . . . . ?
C30 O1 Ti1 Cl1 56.4(2) . . . . ?



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

data_8
_database_code_depnum_ccdc_archive 'CCDC 2004567'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

_audit_creation_date             2019-12-19T12:52:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C45  H56  Cl1  N2  O2  Ti1'
_chemical_formula_sum            'C45 H56 Cl N2 O2 Ti'
_chemical_formula_weight         740.26

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3918(7)
_cell_length_b                   10.7850(3)
_cell_length_c                   21.7583(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.543(3)
_cell_angle_gamma                90
_cell_volume                     4012.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8027
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.41
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580

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

_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.945

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 130 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_number            20254
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_Friedel_coverage         0
_reflns_number_total             9557
_reflns_number_gt                5158
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9557
_refine_ls_number_parameters     481
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.07

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58395(15) 0.3941(3) 0.82049(13) 0.0235(7) Uani 1 1 d . . . . .
C2 C 0.57250(15) 0.3980(3) 0.88282(13) 0.0244(7) Uani 1 1 d . . . . .
C3 C 0.61543(16) 0.4836(3) 0.92314(14) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.608444 0.487172 0.9654 0.035 Uiso 1 1 calc R U . . .
C4 C 0.66756(17) 0.5629(3) 0.90334(15) 0.0351(8) Uani 1 1 d . . . . .
H4 H 0.697779 0.618438 0.93196 0.042 Uiso 1 1 calc R U . . .
C5 C 0.67566(17) 0.5613(3) 0.84132(15) 0.0349(8) Uani 1 1 d . . . . .
H5 H 0.711142 0.617199 0.827535 0.042 Uiso 1 1 calc R U . . .
C6 C 0.63321(16) 0.4798(3) 0.79874(14) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.51221(16) 0.3165(3) 0.90681(13) 0.0254(7) Uani 1 1 d . . . . .
H7 H 0.493785 0.251758 0.874577 0.03 Uiso 1 1 calc R U . . .
C8 C 0.54546(18) 0.2507(3) 0.96878(14) 0.0346(8) Uani 1 1 d . . . . .
H8A H 0.504461 0.200108 0.981816 0.052 Uiso 1 1 calc R U . . .
H8B H 0.589165 0.197301 0.962943 0.052 Uiso 1 1 calc R U . . .
H8C H 0.563935 0.312709 1.001018 0.052 Uiso 1 1 calc R U . . .
C9 C 0.44186(16) 0.3963(3) 0.91495(14) 0.0308(8) Uani 1 1 d . . . . .
H9A H 0.403085 0.344539 0.930303 0.046 Uiso 1 1 calc R U . . .
H9B H 0.45916 0.462596 0.94511 0.046 Uiso 1 1 calc R U . . .
H9C H 0.418342 0.432763 0.874625 0.046 Uiso 1 1 calc R U . . .
C10 C 0.64284(17) 0.4803(3) 0.73031(13) 0.0304(8) Uani 1 1 d . . . . .
H10 H 0.593659 0.445665 0.705096 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7099(2) 0.3962(4) 0.72000(16) 0.0462(10) Uani 1 1 d . . . . .
H11A H 0.714601 0.398433 0.67582 0.069 Uiso 1 1 calc R U . . .
H11B H 0.758777 0.425199 0.745751 0.069 Uiso 1 1 calc R U . . .
H11C H 0.699325 0.311082 0.731817 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6527(2) 0.6118(4) 0.70650(16) 0.0435(9) Uani 1 1 d . . . . .
H12A H 0.6089 0.663409 0.713749 0.065 Uiso 1 1 calc R U . . .
H12B H 0.701903 0.647015 0.728876 0.065 Uiso 1 1 calc R U . . .
H12C H 0.653744 0.609075 0.661634 0.065 Uiso 1 1 calc R U . . .
C13 C 0.42968(15) 0.1812(3) 0.59749(13) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.47710(17) 0.2208(3) 0.55518(13) 0.0256(7) Uani 1 1 d . . . . .
C15 C 0.44649(18) 0.2177(3) 0.49179(14) 0.0311(8) Uani 1 1 d . . . . .
H15 H 0.478127 0.243843 0.46295 0.037 Uiso 1 1 calc R U . . .
C16 C 0.37103(18) 0.1775(3) 0.46939(14) 0.0324(8) Uani 1 1 d . . . . .
H16 H 0.350856 0.176688 0.42576 0.039 Uiso 1 1 calc R U . . .
C17 C 0.32548(17) 0.1384(3) 0.51150(14) 0.0299(8) Uani 1 1 d . . . . .
H17 H 0.273885 0.109901 0.496052 0.036 Uiso 1 1 calc R U . . .
C18 C 0.35254(16) 0.1395(3) 0.57563(14) 0.0253(7) Uani 1 1 d . . . . .
C19 C 0.55997(16) 0.2681(3) 0.57780(14) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.57352 0.254451 0.623973 0.032 Uiso 1 1 calc R U . . .
C20 C 0.62064(19) 0.1978(4) 0.54686(18) 0.0443(10) Uani 1 1 d . . . . .
H20A H 0.673021 0.230896 0.562594 0.066 Uiso 1 1 calc R U . . .
H20B H 0.619374 0.109389 0.556996 0.066 Uiso 1 1 calc R U . . .
H20C H 0.60788 0.208689 0.501413 0.066 Uiso 1 1 calc R U . . .
C21 C 0.56516(18) 0.4067(3) 0.56552(15) 0.0340(8) Uani 1 1 d . . . . .
H21A H 0.618846 0.435244 0.580385 0.051 Uiso 1 1 calc R U . . .
H21B H 0.550472 0.422597 0.520551 0.051 Uiso 1 1 calc R U . . .
H21C H 0.529508 0.451468 0.587724 0.051 Uiso 1 1 calc R U . . .
C22 C 0.29975(17) 0.0958(3) 0.61907(15) 0.0320(8) Uani 1 1 d . . . . .
H22 H 0.329668 0.101198 0.662845 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2753(2) -0.0397(4) 0.60622(18) 0.0474(10) Uani 1 1 d . . . . .
H23A H 0.241145 -0.065368 0.635073 0.071 Uiso 1 1 calc R U . . .
H23B H 0.247168 -0.047791 0.563075 0.071 Uiso 1 1 calc R U . . .
H23C H 0.321966 -0.092395 0.612303 0.071 Uiso 1 1 calc R U . . .
C24 C 0.22765(19) 0.1773(4) 0.61448(17) 0.0471(10) Uani 1 1 d . . . . .
H24A H 0.194706 0.146419 0.643193 0.071 Uiso 1 1 calc R U . . .
H24B H 0.243689 0.262659 0.625692 0.071 Uiso 1 1 calc R U . . .
H24C H 0.198062 0.175311 0.571589 0.071 Uiso 1 1 calc R U . . .
C25 C 0.64750(16) 0.1634(3) 0.83644(13) 0.0313(8) Uani 1 1 d . . . . .
H25A H 0.664895 0.077349 0.83438 0.047 Uiso 1 1 calc R U . . .
H25B H 0.690465 0.219558 0.832022 0.047 Uiso 1 1 calc R U . . .
H25C H 0.631613 0.178053 0.876778 0.047 Uiso 1 1 calc R U . . .
C26 C 0.57864(15) 0.1872(3) 0.78400(13) 0.0230(7) Uani 1 1 d . . . . .
C27 C 0.55520(16) 0.0876(3) 0.74438(13) 0.0245(7) Uani 1 1 d . . . . .
H27 H 0.575746 0.009088 0.758882 0.029 Uiso 1 1 calc R U . . .
C28 C 0.50525(15) 0.0874(3) 0.68579(13) 0.0230(7) Uani 1 1 d . . . . .
C29 C 0.50747(18) -0.0276(3) 0.64684(15) 0.0351(8) Uani 1 1 d . . . . .
H29A H 0.542727 -0.088625 0.670635 0.053 Uiso 1 1 calc R U . . .
H29B H 0.454762 -0.062821 0.636138 0.053 Uiso 1 1 calc R U . . .
H29C H 0.526364 -0.006277 0.608423 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.34407(4) 0.25669(8) 0.77219(4) 0.02990(19) Uani 1 1 d . . . . .
N1 N 0.54534(12) 0.3001(2) 0.77804(10) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.46135(12) 0.1848(2) 0.66398(10) 0.0208(5) Uani 1 1 d . . . . .
Ti1 Ti 0.43878(3) 0.33622(5) 0.71908(2) 0.01903(13) Uani 1 1 d . . . . .
C30 C 0.3631(2) 0.5512(4) 0.63985(17) 0.0224(9) Uani 0.788(3) 1 d . . P A 1
C31 C 0.29799(18) 0.5442(3) 0.58124(12) 0.0217(9) Uani 0.788(3) 1 d G . P A 1
C32 C 0.30628(19) 0.4592(3) 0.53486(15) 0.0256(10) Uani 0.788(3) 1 d G . P A 1
H32 H 0.348953 0.402801 0.541145 0.031 Uiso 0.788(3) 1 calc R U P A 1
C33 C 0.2521(2) 0.4568(4) 0.47930(15) 0.0359(16) Uani 0.788(3) 1 d G . P A 1
H33 H 0.257817 0.398699 0.447611 0.043 Uiso 0.788(3) 1 calc R U P A 1
C34 C 0.1897(2) 0.5393(5) 0.47011(15) 0.0357(13) Uani 0.788(3) 1 d G . P A 1
H34 H 0.152713 0.537659 0.432141 0.043 Uiso 0.788(3) 1 calc R U P A 1
C35 C 0.1814(2) 0.6243(4) 0.5165(2) 0.0440(18) Uani 0.788(3) 1 d G . P A 1
H35 H 0.138744 0.68072 0.510203 0.053 Uiso 0.788(3) 1 calc R U P A 1
C36 C 0.2356(2) 0.6267(3) 0.57205(17) 0.0367(14) Uani 0.788(3) 1 d G . P A 1
H36 H 0.22988 0.684823 0.603737 0.044 Uiso 0.788(3) 1 calc R U P A 1
C37 C 0.4240(2) 0.6462(4) 0.6278(2) 0.0244(9) Uani 0.788(3) 1 d . . P A 1
H37A H 0.399238 0.727835 0.620263 0.037 Uiso 0.788(3) 1 calc R U P A 1
H37B H 0.466279 0.650613 0.664261 0.037 Uiso 0.788(3) 1 calc R U P A 1
H37C H 0.445401 0.621121 0.591016 0.037 Uiso 0.788(3) 1 calc R U P A 1
C38 C 0.3954(2) 0.5977(4) 0.75301(17) 0.0234(9) Uani 0.788(3) 1 d . . P A 1
C39 C 0.41597(16) 0.7138(2) 0.78788(13) 0.0219(9) Uani 0.788(3) 1 d G . P A 1
C40 C 0.37278(16) 0.8219(3) 0.77390(13) 0.0306(10) Uani 0.788(3) 1 d G . P A 1
H40 H 0.328654 0.822444 0.740914 0.037 Uiso 0.788(3) 1 calc R U P A 1
C41 C 0.3941(2) 0.9292(3) 0.80818(18) 0.0403(15) Uani 0.788(3) 1 d G . P A 1
H41 H 0.364615 1.00307 0.798628 0.048 Uiso 0.788(3) 1 calc R U P A 1
C42 C 0.4587(2) 0.9284(3) 0.85645(17) 0.0407(14) Uani 0.788(3) 1 d G . P A 1
H42 H 0.473297 1.001747 0.879879 0.049 Uiso 0.788(3) 1 calc R U P A 1
C43 C 0.50190(18) 0.8203(4) 0.87043(14) 0.0383(12) Uani 0.788(3) 1 d G . P A 1
H43 H 0.546018 0.819798 0.903418 0.046 Uiso 0.788(3) 1 calc R U P A 1
C44 C 0.48053(16) 0.7130(3) 0.83615(15) 0.0286(10) Uani 0.788(3) 1 d G . P A 1
H44 H 0.510058 0.639171 0.845705 0.034 Uiso 0.788(3) 1 calc R U P A 1
C45 C 0.32863(15) 0.5855(3) 0.69815(12) 0.0233(7) Uani 1 1 d . . . A 1
H45A H 0.299643 0.664801 0.691112 0.028 Uiso 1 1 calc R U . A 1
H45B H 0.29195 0.520241 0.706633 0.028 Uiso 1 1 calc R U . A 1
O1 O 0.39919(14) 0.4341(2) 0.65059(11) 0.0229(7) Uani 0.788(3) 1 d . . P A 1
O2 O 0.43580(14) 0.5031(2) 0.76814(11) 0.0216(6) Uani 0.788(3) 1 d . . P A 1
O1A O 0.3489(5) 0.3866(9) 0.6513(4) 0.018(2) Uiso 0.212(3) 1 d . . P A 2
O2A O 0.4560(5) 0.4984(9) 0.7306(4) 0.021(2) Uiso 0.212(3) 1 d . . P A 2
C30A C 0.4136(7) 0.6131(13) 0.7124(5) 0.020(3) Uiso 0.212(3) 1 d D . P A 2
C31A C 0.4299(7) 0.7118(11) 0.7636(5) 0.020(4) Uiso 0.212(3) 1 d G . P A 2
C32A C 0.4839(7) 0.6851(10) 0.8175(5) 0.035(5) Uiso 0.212(3) 1 d G . P A 2
H32A H 0.509974 0.60735 0.821612 0.042 Uiso 0.212(3) 1 calc R U P A 2
C33A C 0.4996(7) 0.7722(13) 0.8652(5) 0.022(4) Uiso 0.212(3) 1 d G . P A 2
H33A H 0.53646 0.753971 0.901976 0.026 Uiso 0.212(3) 1 calc R U P A 2
C34A C 0.4614(9) 0.8860(12) 0.8591(6) 0.026(5) Uiso 0.212(3) 1 d G . P A 2
H34A H 0.472151 0.945485 0.891731 0.031 Uiso 0.212(3) 1 calc R U P A 2
C35A C 0.4075(9) 0.9126(10) 0.8053(6) 0.029(5) Uiso 0.212(3) 1 d G . P A 2
H35A H 0.381356 0.990378 0.801121 0.035 Uiso 0.212(3) 1 calc R U P A 2
C36A C 0.3917(7) 0.8255(12) 0.7575(5) 0.031(5) Uiso 0.212(3) 1 d G . P A 2
H36A H 0.354869 0.843758 0.720756 0.037 Uiso 0.212(3) 1 calc R U P A 2
C37A C 0.4433(9) 0.6598(18) 0.6536(6) 0.026(4) Uiso 0.212(3) 1 d D . P A 2
H37D H 0.416656 0.737421 0.639117 0.039 Uiso 0.212(3) 1 calc R U P A 2
H37E H 0.499822 0.674328 0.663947 0.039 Uiso 0.212(3) 1 calc R U P A 2
H37F H 0.4322 0.597325 0.620455 0.039 Uiso 0.212(3) 1 calc R U P A 2
C38A C 0.3134(7) 0.4847(14) 0.6429(6) 0.020(3) Uiso 0.212(3) 1 d . . P A 2
C39A C 0.2665(6) 0.5190(12) 0.5822(5) 0.013(3) Uiso 0.212(3) 1 d G . P A 2
C40A C 0.2144(8) 0.6177(13) 0.5714(6) 0.040(6) Uiso 0.212(3) 1 d G . P A 2
H40A H 0.203398 0.665413 0.60542 0.047 Uiso 0.212(3) 1 calc R U P A 2
C41A C 0.1784(9) 0.6467(13) 0.5106(7) 0.026(5) Uiso 0.212(3) 1 d G . P A 2
H41A H 0.142799 0.714162 0.503207 0.031 Uiso 0.212(3) 1 calc R U P A 2
C42A C 0.1945(8) 0.5769(15) 0.4608(5) 0.016(4) Uiso 0.212(3) 1 d G . P A 2
H42A H 0.169887 0.596696 0.41929 0.019 Uiso 0.212(3) 1 calc R U P A 2
C43A C 0.2466(9) 0.4782(14) 0.4717(5) 0.019(5) Uiso 0.212(3) 1 d G . P A 2
H43A H 0.257574 0.430482 0.437585 0.022 Uiso 0.212(3) 1 calc R U P A 2
C44A C 0.2826(7) 0.4492(11) 0.5324(6) 0.016(4) Uiso 0.212(3) 1 d G . P A 2
H44A H 0.318175 0.381732 0.539799 0.019 Uiso 0.212(3) 1 calc R U P A 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.401(4) . ?
C1 C2 1.407(4) . ?
C1 N1 1.451(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.531(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.95 . ?
C4 C5 1.382(4) . ?
C4 H4 0.95 . ?
C5 C6 1.387(4) . ?
C5 H5 0.95 . ?
C6 C10 1.529(4) . ?
C7 C9 1.532(4) . ?
C7 C8 1.540(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.525(5) . ?
C10 C12 1.530(5) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.410(4) . ?
C13 C18 1.412(4) . ?
C13 N2 1.451(3) . ?
C14 C15 1.385(4) . ?
C14 C19 1.523(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.95 . ?
C16 C17 1.382(4) . ?
C16 H16 0.95 . ?
C17 C18 1.389(4) . ?
C17 H17 0.95 . ?
C18 C22 1.509(4) . ?
C19 C21 1.524(4) . ?
C19 C20 1.550(4) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C24 1.520(5) . ?
C22 C23 1.533(5) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.517(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.345(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.405(4) . ?
C27 H27 0.95 . ?
C28 N2 1.334(4) . ?
C28 C29 1.507(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
Cl1 Ti1 2.3412(8) . ?
N1 Ti1 2.089(2) . ?
N2 Ti1 2.105(2) . ?
Ti1 O2A 1.784(10) . ?
Ti1 O1 1.853(3) . ?
Ti1 O1A 2.017(9) . ?
Ti1 O2 2.098(3) . ?
C30 O1 1.411(4) . ?
C30 C37 1.530(5) . ?
C30 C45 1.544(4) . ?
C30 C31 1.545(4) . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C32 H32 0.95 . ?
C33 C34 1.39 . ?
C33 H33 0.95 . ?
C34 C35 1.39 . ?
C34 H34 0.95 . ?
C35 C36 1.39 . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 O2 1.248(4) . ?
C38 C39 1.474(5) . ?
C38 C45 1.511(4) . ?
C39 C40 1.39 . ?
C39 C44 1.39 . ?
C40 C41 1.39 . ?
C40 H40 0.95 . ?
C41 C42 1.39 . ?
C41 H41 0.95 . ?
C42 C43 1.39 . ?
C42 H42 0.95 . ?
C43 C44 1.39 . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
O1A C38A 1.222(16) . ?
O2A C30A 1.457(16) . ?
C30A C31A 1.529(17) . ?
C30A C37A 1.550(2) . ?
C31A C32A 1.39 . ?
C31A C36A 1.39 . ?
C32A C33A 1.39 . ?
C32A H32A 0.95 . ?
C33A C34A 1.39 . ?
C33A H33A 0.95 . ?
C34A C35A 1.39 . ?
C34A H34A 0.95 . ?
C35A C36A 1.39 . ?
C35A H35A 0.95 . ?
C36A H36A 0.95 . ?
C37A H37D 0.98 . ?
C37A H37E 0.98 . ?
C37A H37F 0.98 . ?
C38A C39A 1.467(16) . ?
C39A C40A 1.39 . ?
C39A C44A 1.39 . ?
C40A C41A 1.39 . ?
C40A H40A 0.95 . ?
C41A C42A 1.39 . ?
C41A H41A 0.95 . ?
C42A C43A 1.39 . ?
C42A H42A 0.95 . ?
C43A C44A 1.39 . ?
C43A H43A 0.95 . ?
C44A H44A 0.95 . ?

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
C6 C1 C2 120.6(3) . . ?
C6 C1 N1 119.1(2) . . ?
C2 C1 N1 120.3(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 119.2(3) . . ?
C1 C2 C7 122.6(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C10 120.6(3) . . ?
C1 C6 C10 120.9(3) . . ?
C2 C7 C9 109.2(3) . . ?
C2 C7 C8 113.1(2) . . ?
C9 C7 C8 109.7(2) . . ?
C2 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 111.4(3) . . ?
C11 C10 C12 111.4(3) . . ?
C6 C10 C12 111.8(3) . . ?
C11 C10 H10 107.3 . . ?
C6 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.6(3) . . ?
C14 C13 N2 118.8(2) . . ?
C18 C13 N2 120.5(2) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 C19 119.9(3) . . ?
C13 C14 C19 121.5(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 122.2(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C22 119.6(3) . . ?
C13 C18 C22 122.6(3) . . ?
C14 C19 C21 110.8(3) . . ?
C14 C19 C20 112.0(3) . . ?
C21 C19 C20 109.7(3) . . ?
C14 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.5(3) . . ?
C18 C22 C23 111.4(3) . . ?
C24 C22 C23 110.0(3) . . ?
C18 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 124.6(3) . . ?
N1 C26 C25 119.5(3) . . ?
C27 C26 C25 115.9(3) . . ?
C26 C27 C28 128.8(3) . . ?
C26 C27 H27 115.6 . . ?
C28 C27 H27 115.6 . . ?
N2 C28 C27 122.7(3) . . ?
N2 C28 C29 121.3(3) . . ?
C27 C28 C29 115.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 N1 C1 115.5(2) . . ?
C26 N1 Ti1 123.12(19) . . ?
C1 N1 Ti1 121.07(19) . . ?
C28 N2 C13 115.0(2) . . ?
C28 N2 Ti1 124.24(19) . . ?
C13 N2 Ti1 120.79(18) . . ?
O2A Ti1 O1A 85.8(4) . . ?
O2A Ti1 N1 89.4(3) . . ?
O1 Ti1 N1 139.25(10) . . ?
O1A Ti1 N1 168.8(3) . . ?
O1 Ti1 O2 83.13(10) . . ?
N1 Ti1 O2 87.10(9) . . ?
O2A Ti1 N2 142.8(3) . . ?
O1 Ti1 N2 93.70(10) . . ?
O1A Ti1 N2 89.6(3) . . ?
N1 Ti1 N2 88.17(9) . . ?
O2 Ti1 N2 168.50(9) . . ?
O2A Ti1 Cl1 113.9(3) . . ?
O1 Ti1 Cl1 114.47(8) . . ?
O1A Ti1 Cl1 86.5(3) . . ?
N1 Ti1 Cl1 104.71(7) . . ?
O2 Ti1 Cl1 88.74(7) . . ?
N2 Ti1 Cl1 102.61(7) . . ?
O1 C30 C37 109.1(3) . . ?
O1 C30 C45 107.8(3) . . ?
C37 C30 C45 111.4(3) . . ?
O1 C30 C31 109.2(3) . . ?
C37 C30 C31 108.5(3) . . ?
C45 C30 C31 110.7(3) . . ?
C32 C31 C36 120 . . ?
C32 C31 C30 118.3(2) . . ?
C36 C31 C30 121.5(2) . . ?
C31 C32 C33 120 . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C34 C33 C32 120 . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C35 C34 C33 120 . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C35 C36 C31 120 . . ?
C35 C36 H36 120 . . ?
C31 C36 H36 120 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C39 119.2(3) . . ?
O2 C38 C45 116.8(3) . . ?
C39 C38 C45 124.0(3) . . ?
C40 C39 C44 120 . . ?
C40 C39 C38 122.0(2) . . ?
C44 C39 C38 118.0(2) . . ?
C39 C40 C41 120 . . ?
C39 C40 H40 120 . . ?
C41 C40 H40 120 . . ?
C42 C41 C40 120 . . ?
C42 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C41 C42 C43 120 . . ?
C41 C42 H42 120 . . ?
C43 C42 H42 120 . . ?
C44 C43 C42 120 . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C39 120 . . ?
C43 C44 H44 120 . . ?
C39 C44 H44 120 . . ?
C38 C45 C30 108.2(2) . . ?
C38 C45 H45A 110.1 . . ?
C30 C45 H45A 110.1 . . ?
C38 C45 H45B 110.1 . . ?
C30 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C30 O1 Ti1 137.0(2) . . ?
C38 O2 Ti1 129.2(2) . . ?
C38A O1A Ti1 130.2(9) . . ?
C30A O2A Ti1 137.0(8) . . ?
O2A C30A C31A 112.1(10) . . ?
O2A C30A C37A 105.8(11) . . ?
C31A C30A C37A 109.3(12) . . ?
C32A C31A C36A 120 . . ?
C32A C31A C30A 118.5(9) . . ?
C36A C31A C30A 121.5(9) . . ?
C33A C32A C31A 120 . . ?
C33A C32A H32A 120 . . ?
C31A C32A H32A 120 . . ?
C34A C33A C32A 120 . . ?
C34A C33A H33A 120 . . ?
C32A C33A H33A 120 . . ?
C33A C34A C35A 120 . . ?
C33A C34A H34A 120 . . ?
C35A C34A H34A 120 . . ?
C36A C35A C34A 120 . . ?
C36A C35A H35A 120 . . ?
C34A C35A H35A 120 . . ?
C35A C36A C31A 120 . . ?
C35A C36A H36A 120 . . ?
C31A C36A H36A 120 . . ?
C30A C37A H37D 109.5 . . ?
C30A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C30A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O1A C38A C39A 122.4(12) . . ?
C40A C39A C44A 120 . . ?
C40A C39A C38A 125.7(10) . . ?
C44A C39A C38A 114.1(10) . . ?
C39A C40A C41A 120 . . ?
C39A C40A H40A 120 . . ?
C41A C40A H40A 120 . . ?
C42A C41A C40A 120 . . ?
C42A C41A H41A 120 . . ?
C40A C41A H41A 120 . . ?
C43A C42A C41A 120 . . ?
C43A C42A H42A 120 . . ?
C41A C42A H42A 120 . . ?
C42A C43A C44A 120 . . ?
C42A C43A H43A 120 . . ?
C44A C43A H43A 120 . . ?
C43A C44A C39A 120 . . ?
C43A C44A H44A 120 . . ?
C39A C44A H44A 120 . . ?

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
C6 C1 C2 C3 -4.3(4) . . . . ?
N1 C1 C2 C3 175.1(3) . . . . ?
C6 C1 C2 C7 172.7(3) . . . . ?
N1 C1 C2 C7 -7.9(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C7 C2 C3 C4 -176.9(3) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C1 -3.0(5) . . . . ?
C4 C5 C6 C10 179.6(3) . . . . ?
C2 C1 C6 C5 5.7(5) . . . . ?
N1 C1 C6 C5 -173.7(3) . . . . ?
C2 C1 C6 C10 -177.0(3) . . . . ?
N1 C1 C6 C10 3.6(4) . . . . ?
C3 C2 C7 C9 71.8(3) . . . . ?
C1 C2 C7 C9 -105.2(3) . . . . ?
C3 C2 C7 C8 -50.7(4) . . . . ?
C1 C2 C7 C8 132.4(3) . . . . ?
C5 C6 C10 C11 87.2(4) . . . . ?
C1 C6 C10 C11 -90.1(4) . . . . ?
C5 C6 C10 C12 -38.1(4) . . . . ?
C1 C6 C10 C12 144.6(3) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
N2 C13 C14 C15 -179.8(3) . . . . ?
C18 C13 C14 C19 179.0(3) . . . . ?
N2 C13 C14 C19 -0.6(4) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C19 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 -0.6(5) . . . . ?
C16 C17 C18 C22 179.9(3) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
N2 C13 C18 C17 179.9(3) . . . . ?
C14 C13 C18 C22 179.7(3) . . . . ?
N2 C13 C18 C22 -0.6(4) . . . . ?
C15 C14 C19 C21 68.0(4) . . . . ?
C13 C14 C19 C21 -111.1(3) . . . . ?
C15 C14 C19 C20 -54.8(4) . . . . ?
C13 C14 C19 C20 126.1(3) . . . . ?
C17 C18 C22 C24 -63.1(4) . . . . ?
C13 C18 C22 C24 117.5(3) . . . . ?
C17 C18 C22 C23 60.2(4) . . . . ?
C13 C18 C22 C23 -119.3(3) . . . . ?
N1 C26 C27 C28 13.2(5) . . . . ?
C25 C26 C27 C28 -165.9(3) . . . . ?
C26 C27 C28 N2 -12.0(5) . . . . ?
C26 C27 C28 C29 164.6(3) . . . . ?
C27 C26 N1 C1 -173.9(2) . . . . ?
C25 C26 N1 C1 5.2(4) . . . . ?
C27 C26 N1 Ti1 12.6(4) . . . . ?
C25 C26 N1 Ti1 -168.39(18) . . . . ?
C6 C1 N1 C26 100.4(3) . . . . ?
C2 C1 N1 C26 -79.0(3) . . . . ?
C6 C1 N1 Ti1 -85.9(3) . . . . ?
C2 C1 N1 Ti1 94.7(3) . . . . ?
C27 C28 N2 C13 164.5(2) . . . . ?
C29 C28 N2 C13 -11.8(4) . . . . ?
C27 C28 N2 Ti1 -14.7(4) . . . . ?
C29 C28 N2 Ti1 169.0(2) . . . . ?
C14 C13 N2 C28 -82.9(3) . . . . ?
C18 C13 N2 C28 97.4(3) . . . . ?
C14 C13 N2 Ti1 96.3(3) . . . . ?
C18 C13 N2 Ti1 -83.4(3) . . . . ?
O1 C30 C31 C32 -28.8(4) . . . . ?
C37 C30 C31 C32 90.0(3) . . . . ?
C45 C30 C31 C32 -147.4(3) . . . . ?
O1 C30 C31 C36 156.3(3) . . . . ?
C37 C30 C31 C36 -84.9(4) . . . . ?
C45 C30 C31 C36 37.7(4) . . . . ?
C36 C31 C32 C33 0 . . . . ?
C30 C31 C32 C33 -174.9(3) . . . . ?
C31 C32 C33 C34 0 . . . . ?
C32 C33 C34 C35 0 . . . . ?
C33 C34 C35 C36 0 . . . . ?
C34 C35 C36 C31 0 . . . . ?
C32 C31 C36 C35 0 . . . . ?
C30 C31 C36 C35 174.8(3) . . . . ?
O2 C38 C39 C40 -179.1(3) . . . . ?
C45 C38 C39 C40 2.3(4) . . . . ?
O2 C38 C39 C44 0.7(4) . . . . ?
C45 C38 C39 C44 -177.9(3) . . . . ?
C44 C39 C40 C41 0 . . . . ?
C38 C39 C40 C41 179.8(3) . . . . ?
C39 C40 C41 C42 0 . . . . ?
C40 C41 C42 C43 0 . . . . ?
C41 C42 C43 C44 0 . . . . ?
C42 C43 C44 C39 0 . . . . ?
C40 C39 C44 C43 0 . . . . ?
C38 C39 C44 C43 -179.8(3) . . . . ?
O2 C38 C45 C30 -61.6(4) . . . . ?
C39 C38 C45 C30 117.1(3) . . . . ?
O1 C30 C45 C38 63.6(4) . . . . ?
C37 C30 C45 C38 -56.2(4) . . . . ?
C31 C30 C45 C38 -177.0(3) . . . . ?
C37 C30 O1 Ti1 100.1(4) . . . . ?
C45 C30 O1 Ti1 -21.1(4) . . . . ?
C31 C30 O1 Ti1 -141.4(3) . . . . ?
N1 Ti1 O1 C30 -94.2(3) . . . . ?
O2 Ti1 O1 C30 -16.7(3) . . . . ?
N2 Ti1 O1 C30 174.4(3) . . . . ?
Cl1 Ti1 O1 C30 68.7(3) . . . . ?
C39 C38 O2 Ti1 -166.0(2) . . . . ?
C45 C38 O2 Ti1 12.7(4) . . . . ?
O1A Ti1 O2A C30A 14.6(11) . . . . ?
N1 Ti1 O2A C30A -175.5(11) . . . . ?
N2 Ti1 O2A C30A 98.3(11) . . . . ?
Cl1 Ti1 O2A C30A -69.6(11) . . . . ?
Ti1 O2A C30A C31A 144.3(10) . . . . ?
Ti1 O2A C30A C37A -96.7(13) . . . . ?
O2A C30A C31A C32A 3.5(12) . . . . ?
C37A C30A C31A C32A -113.5(11) . . . . ?
O2A C30A C31A C36A -175.9(8) . . . . ?
C37A C30A C31A C36A 67.1(13) . . . . ?
C36A C31A C32A C33A 0 . . . . ?
C30A C31A C32A C33A -179.4(11) . . . . ?
C31A C32A C33A C34A 0 . . . . ?
C32A C33A C34A C35A 0 . . . . ?
C33A C34A C35A C36A 0 . . . . ?
C34A C35A C36A C31A 0 . . . . ?
C32A C31A C36A C35A 0 . . . . ?
C30A C31A C36A C35A 179.4(11) . . . . ?
Ti1 O1A C38A C39A 160.8(8) . . . . ?
O1A C38A C39A C40A 168.6(11) . . . . ?
O1A C38A C39A C44A -16.6(17) . . . . ?
C44A C39A C40A C41A 0 . . . . ?
C38A C39A C40A C41A 174.6(12) . . . . ?
C39A C40A C41A C42A 0 . . . . ?
C40A C41A C42A C43A 0 . . . . ?
C41A C42A C43A C44A 0 . . . . ?
C42A C43A C44A C39A 0 . . . . ?
C40A C39A C44A C43A 0 . . . . ?
C38A C39A C44A C43A -175.2(11) . . . . ?



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2004565'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

_audit_creation_date             2020-08-26T15:15:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C58 H66 N2 O3 Si1 Ti1, 2(C5 H12)'
_chemical_formula_sum            'C63 H78 N2 O3 Si Ti'
_chemical_formula_weight         987.26

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8988(4)
_cell_length_b                   22.2268(8)
_cell_length_c                   22.0748(7)
_cell_angle_alpha                88.458(3)
_cell_angle_beta                 84.520(3)
_cell_angle_gamma                74.716(3)
_cell_volume                     5605.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19097
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      25.73
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120

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

_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.964

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 456 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.1748
_diffrn_reflns_number            60887
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.932
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             27045
_reflns_number_gt                10246
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         27045
_refine_ls_number_parameters     1179
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2241
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2846
_refine_ls_wR_factor_gt          0.2188
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.07

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8089(4) 0.6280(2) 0.2236(2) 0.0450(12) Uani 1 1 d . . . . .
C2 C 0.7866(4) 0.5763(2) 0.2564(2) 0.0463(12) Uani 1 1 d . . . . .
C3 C 0.7046(4) 0.5492(3) 0.2364(3) 0.0564(14) Uani 1 1 d . . . . .
H3 H 0.687783 0.514642 0.258243 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6467(5) 0.5708(3) 0.1859(3) 0.0650(16) Uani 1 1 d . . . . .
H4 H 0.590194 0.551588 0.1734 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6705(5) 0.6198(3) 0.1538(2) 0.0618(15) Uani 1 1 d . . . . .
H5 H 0.631217 0.63385 0.118485 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7516(4) 0.6501(3) 0.1714(2) 0.0516(13) Uani 1 1 d . . . . .
C7 C 0.8463(4) 0.5500(2) 0.3115(2) 0.0478(12) Uani 1 1 d . . . . .
H7 H 0.92749 0.555404 0.305754 0.057 Uiso 1 1 calc R U . . .
C8 C 0.7879(5) 0.5832(2) 0.3701(2) 0.0602(14) Uani 1 1 d . . . . .
H8A H 0.820794 0.559067 0.405026 0.09 Uiso 1 1 calc R U . . .
H8B H 0.703604 0.587329 0.372463 0.09 Uiso 1 1 calc R U . . .
H8C H 0.801797 0.624774 0.370584 0.09 Uiso 1 1 calc R U . . .
C9 C 0.8571(5) 0.4805(2) 0.3216(3) 0.0651(15) Uani 1 1 d . . . . .
H9A H 0.911167 0.464575 0.35272 0.098 Uiso 1 1 calc R U . . .
H9B H 0.887115 0.457926 0.283434 0.098 Uiso 1 1 calc R U . . .
H9C H 0.780089 0.474339 0.335218 0.098 Uiso 1 1 calc R U . . .
C10 C 0.7688(4) 0.7053(3) 0.1341(2) 0.0567(14) Uani 1 1 d . . . . .
H10 H 0.829589 0.721216 0.151894 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6567(5) 0.7593(3) 0.1336(3) 0.0736(18) Uani 1 1 d . . . . .
H11A H 0.673416 0.793702 0.108918 0.11 Uiso 1 1 calc R U . . .
H11B H 0.629636 0.773749 0.175376 0.11 Uiso 1 1 calc R U . . .
H11C H 0.595736 0.744677 0.116351 0.11 Uiso 1 1 calc R U . . .
C12 C 0.8129(5) 0.6865(3) 0.0668(2) 0.0728(18) Uani 1 1 d . . . . .
H12A H 0.8381 0.720757 0.045837 0.109 Uiso 1 1 calc R U . . .
H12B H 0.749482 0.677621 0.046408 0.109 Uiso 1 1 calc R U . . .
H12C H 0.879042 0.649169 0.065955 0.109 Uiso 1 1 calc R U . . .
C13 C 1.2192(4) 0.6327(2) 0.3168(2) 0.0444(11) Uani 1 1 d . . . . .
C14 C 1.3128(4) 0.6592(2) 0.3005(2) 0.0468(12) Uani 1 1 d . . . . .
C15 C 1.4235(4) 0.6263(3) 0.3156(2) 0.0554(13) Uani 1 1 d . . . . .
H15 H 1.488269 0.642763 0.303675 0.066 Uiso 1 1 calc R U . . .
C16 C 1.4421(5) 0.5717(3) 0.3465(2) 0.0604(15) Uani 1 1 d . . . . .
H16 H 1.518511 0.550743 0.356498 0.072 Uiso 1 1 calc R U . . .
C17 C 1.3493(5) 0.5466(3) 0.3633(2) 0.0582(14) Uani 1 1 d . . . . .
H17 H 1.362363 0.508283 0.385064 0.07 Uiso 1 1 calc R U . . .
C18 C 1.2354(4) 0.5769(2) 0.3487(2) 0.0466(12) Uani 1 1 d . . . . .
C19 C 1.2979(5) 0.7218(2) 0.2692(2) 0.0559(13) Uani 1 1 d . . . . .
H19 H 1.216424 0.736143 0.256856 0.067 Uiso 1 1 calc R U . . .
C20 C 1.3173(6) 0.7705(3) 0.3130(3) 0.0775(18) Uani 1 1 d . . . . .
H20A H 1.299098 0.811696 0.293677 0.116 Uiso 1 1 calc R U . . .
H20B H 1.399156 0.75898 0.322398 0.116 Uiso 1 1 calc R U . . .
H20C H 1.266114 0.771613 0.350684 0.116 Uiso 1 1 calc R U . . .
C21 C 1.3854(5) 0.7186(3) 0.2117(2) 0.0651(16) Uani 1 1 d . . . . .
H21A H 1.364425 0.757973 0.189119 0.098 Uiso 1 1 calc R U . . .
H21B H 1.382194 0.684184 0.185722 0.098 Uiso 1 1 calc R U . . .
H21C H 1.464852 0.711769 0.223983 0.098 Uiso 1 1 calc R U . . .
C22 C 1.1396(4) 0.5454(2) 0.3657(2) 0.0514(13) Uani 1 1 d . . . . .
H22 H 1.066413 0.571487 0.349745 0.062 Uiso 1 1 calc R U . . .
C23 C 1.1153(5) 0.5386(3) 0.4343(2) 0.0631(15) Uani 1 1 d . . . . .
H23A H 1.052495 0.517614 0.442639 0.095 Uiso 1 1 calc R U . . .
H23B H 1.091313 0.579916 0.453247 0.095 Uiso 1 1 calc R U . . .
H23C H 1.186285 0.513721 0.451176 0.095 Uiso 1 1 calc R U . . .
C24 C 1.1707(5) 0.4815(3) 0.3345(3) 0.0645(15) Uani 1 1 d . . . . .
H24A H 1.103193 0.463827 0.339955 0.097 Uiso 1 1 calc R U . . .
H24B H 1.237085 0.453524 0.35278 0.097 Uiso 1 1 calc R U . . .
H24C H 1.191803 0.486356 0.291018 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7096(4) 0.7296(2) 0.3008(2) 0.0478(12) Uani 1 1 d . . . . .
H25A H 0.690289 0.759216 0.334785 0.072 Uiso 1 1 calc R U . . .
H25B H 0.672249 0.69569 0.310068 0.072 Uiso 1 1 calc R U . . .
H25C H 0.681349 0.751181 0.263721 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8418(4) 0.7030(2) 0.2914(2) 0.0437(11) Uani 1 1 d . . . . .
C27 C 0.9085(4) 0.7242(2) 0.3304(2) 0.0425(11) Uani 1 1 d . . . . .
H27 H 0.86823 0.759633 0.354269 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0273(4) 0.7001(2) 0.3392(2) 0.0427(11) Uani 1 1 d . . . . .
C29 C 1.0624(4) 0.7163(2) 0.3991(2) 0.0486(12) Uani 1 1 d . . . . .
H29A H 1.015882 0.758149 0.41152 0.073 Uiso 1 1 calc R U . . .
H29B H 1.145635 0.715329 0.394803 0.073 Uiso 1 1 calc R U . . .
H29C H 1.048706 0.685931 0.430048 0.073 Uiso 1 1 calc R U . . .
C30 C 0.8364(7) 0.8566(3) 0.1894(4) 0.113(3) Uani 1 1 d . . . . .
H30A H 0.811267 0.901148 0.199367 0.169 Uiso 1 1 calc R U . . .
H30B H 0.790759 0.834128 0.216191 0.169 Uiso 1 1 calc R U . . .
H30C H 0.823856 0.850824 0.146943 0.169 Uiso 1 1 calc R U . . .
C31 C 1.0875(8) 0.8573(3) 0.1466(4) 0.121(3) Uani 1 1 d . . . . .
H31A H 1.169339 0.836443 0.152117 0.182 Uiso 1 1 calc R U . . .
H31B H 1.072984 0.902146 0.153507 0.182 Uiso 1 1 calc R U . . .
H31C H 1.071296 0.850203 0.105035 0.182 Uiso 1 1 calc R U . . .
C32 C 1.0174(6) 0.8523(3) 0.2786(3) 0.090(2) Uani 1 1 d . . . . .
H32A H 1.101177 0.839808 0.284141 0.134 Uiso 1 1 calc R U . . .
H32B H 0.975052 0.832797 0.310205 0.134 Uiso 1 1 calc R U . . .
H32C H 0.988464 0.897786 0.281714 0.134 Uiso 1 1 calc R U . . .
C33 C 1.1240(4) 0.5841(2) 0.1076(2) 0.0464(12) Uani 1 1 d . . . . .
C34 C 1.1099(4) 0.5205(2) 0.1254(2) 0.0426(11) Uani 1 1 d . . . . .
C35 C 1.0798(4) 0.4980(2) 0.1822(2) 0.0463(12) Uani 1 1 d . . . . .
H35 H 1.055649 0.525267 0.216113 0.056 Uiso 1 1 calc R U . . .
C36 C 1.0858(4) 0.4349(3) 0.1885(2) 0.0540(13) Uani 1 1 d . . . . .
H36 H 1.067091 0.418736 0.227323 0.065 Uiso 1 1 calc R U . . .
C37 C 1.1185(4) 0.3952(3) 0.1388(3) 0.0569(14) Uani 1 1 d . . . . .
H37 H 1.124108 0.352012 0.144109 0.068 Uiso 1 1 calc R U . . .
C38 C 1.1430(4) 0.4179(3) 0.0821(2) 0.0549(13) Uani 1 1 d . . . . .
H38 H 1.164281 0.390578 0.048079 0.066 Uiso 1 1 calc R U . . .
C39 C 1.1364(4) 0.4809(2) 0.0746(2) 0.0469(12) Uani 1 1 d . . . . .
C40 C 1.1303(4) 0.5811(3) 0.0383(2) 0.0472(12) Uani 1 1 d . . . . .
C41 C 1.1463(4) 0.5188(2) 0.0201(2) 0.0478(12) Uani 1 1 d . . . . .
C42 C 1.1587(4) 0.5033(3) -0.0411(2) 0.0536(13) Uani 1 1 d . . . . .
H42 H 1.170458 0.461296 -0.053348 0.064 Uiso 1 1 calc R U . . .
C43 C 1.1536(4) 0.5504(3) -0.0840(3) 0.0607(15) Uani 1 1 d . . . . .
H43 H 1.163203 0.540509 -0.126091 0.073 Uiso 1 1 calc R U . . .
C44 C 1.1348(4) 0.6109(3) -0.0661(2) 0.0599(15) Uani 1 1 d . . . . .
H44 H 1.129411 0.642593 -0.096296 0.072 Uiso 1 1 calc R U . . .
C45 C 1.1234(4) 0.6276(3) -0.0055(2) 0.0521(13) Uani 1 1 d . . . . .
H45 H 1.111128 0.669895 0.005975 0.062 Uiso 1 1 calc R U . . .
C46 C 1.2414(4) 0.5953(2) 0.1316(2) 0.0456(12) Uani 1 1 d . . . . .
C47 C 1.3448(4) 0.5370(2) 0.1274(2) 0.0462(12) Uani 1 1 d . . . . .
C48 C 1.3612(4) 0.4820(3) 0.1586(2) 0.0547(14) Uani 1 1 d . . . . .
H48 H 1.303725 0.475834 0.189366 0.066 Uiso 1 1 calc R U . . .
C49 C 1.4645(4) 0.4344(3) 0.1446(2) 0.0569(14) Uani 1 1 d . . . . .
H49 H 1.476387 0.395703 0.165576 0.068 Uiso 1 1 calc R U . . .
C50 C 1.5493(4) 0.4439(3) 0.1002(2) 0.0592(15) Uani 1 1 d . . . . .
H50 H 1.618481 0.411518 0.090803 0.071 Uiso 1 1 calc R U . . .
C51 C 1.5337(4) 0.4990(3) 0.0702(2) 0.0556(14) Uani 1 1 d . . . . .
H51 H 1.591461 0.504977 0.039492 0.067 Uiso 1 1 calc R U . . .
C52 C 1.4321(4) 0.5473(3) 0.0844(2) 0.0477(12) Uani 1 1 d . . . . .
C53 C 1.2891(4) 0.6414(2) 0.0922(2) 0.0474(12) Uani 1 1 d . . . . .
C54 C 1.3993(4) 0.6117(3) 0.0633(2) 0.0493(13) Uani 1 1 d . . . . .
C55 C 1.4599(5) 0.6454(3) 0.0245(2) 0.0608(15) Uani 1 1 d . . . . .
H55 H 1.534067 0.625259 0.004402 0.073 Uiso 1 1 calc R U . . .
C56 C 1.4117(5) 0.7072(3) 0.0156(2) 0.0694(17) Uani 1 1 d . . . . .
H56 H 1.452802 0.730142 -0.010936 0.083 Uiso 1 1 calc R U . . .
C57 C 1.3032(5) 0.7377(3) 0.0447(2) 0.0639(15) Uani 1 1 d . . . . .
H57 H 1.2717 0.781091 0.038673 0.077 Uiso 1 1 calc R U . . .
C58 C 1.2414(5) 0.7043(3) 0.0827(2) 0.0594(14) Uani 1 1 d . . . . .
H58 H 1.166605 0.724605 0.101941 0.071 Uiso 1 1 calc R U . . .
C59 C 0.3364(4) 0.2155(2) 0.3723(2) 0.0420(11) Uani 1 1 d . . . . .
C60 C 0.3067(4) 0.1673(2) 0.3434(2) 0.0486(12) Uani 1 1 d . . . . .
C61 C 0.2089(4) 0.1486(2) 0.3699(2) 0.0516(13) Uani 1 1 d . . . . .
H61 H 0.18759 0.115317 0.351845 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1427(5) 0.1770(2) 0.4212(2) 0.0562(14) Uani 1 1 d . . . . .
H62 H 0.07416 0.16542 0.436671 0.067 Uiso 1 1 calc R U . . .
C63 C 0.1780(4) 0.2227(2) 0.4496(2) 0.0535(13) Uani 1 1 d . . . . .
H63 H 0.134687 0.241027 0.48586 0.064 Uiso 1 1 calc R U . . .
C64 C 0.2750(4) 0.2425(2) 0.4265(2) 0.0450(12) Uani 1 1 d . . . . .
C65 C 0.3717(4) 0.1331(2) 0.2866(2) 0.0497(12) Uani 1 1 d . . . . .
H65 H 0.437226 0.152243 0.273106 0.06 Uiso 1 1 calc R U . . .
C66 C 0.2930(5) 0.1397(3) 0.2340(2) 0.0652(15) Uani 1 1 d . . . . .
H66A H 0.339861 0.120132 0.197372 0.098 Uiso 1 1 calc R U . . .
H66B H 0.258599 0.184048 0.226043 0.098 Uiso 1 1 calc R U . . .
H66C H 0.230428 0.11924 0.245213 0.098 Uiso 1 1 calc R U . . .
C67 C 0.4249(5) 0.0644(3) 0.2992(3) 0.0677(16) Uani 1 1 d . . . . .
H67A H 0.473938 0.044985 0.262989 0.102 Uiso 1 1 calc R U . . .
H67B H 0.362207 0.043651 0.308995 0.102 Uiso 1 1 calc R U . . .
H67C H 0.472793 0.060164 0.333536 0.102 Uiso 1 1 calc R U . . .
C68 C 0.3088(5) 0.2918(3) 0.4603(2) 0.0575(14) Uani 1 1 d . . . . .
H68 H 0.393556 0.287652 0.447733 0.069 Uiso 1 1 calc R U . . .
C69 C 0.2447(7) 0.3573(3) 0.4456(3) 0.098(2) Uani 1 1 d . . . . .
H69A H 0.26888 0.386458 0.470782 0.147 Uiso 1 1 calc R U . . .
H69B H 0.160297 0.36246 0.453794 0.147 Uiso 1 1 calc R U . . .
H69C H 0.262941 0.365913 0.402483 0.147 Uiso 1 1 calc R U . . .
C70 C 0.2979(6) 0.2821(3) 0.5287(3) 0.0787(18) Uani 1 1 d . . . . .
H70A H 0.337038 0.309066 0.548146 0.118 Uiso 1 1 calc R U . . .
H70B H 0.334635 0.238395 0.538096 0.118 Uiso 1 1 calc R U . . .
H70C H 0.215008 0.292535 0.543916 0.118 Uiso 1 1 calc R U . . .
C71 C 0.7237(4) 0.3090(2) 0.3717(2) 0.0436(11) Uani 1 1 d . . . . .
C72 C 0.7016(4) 0.3357(2) 0.4305(2) 0.0496(12) Uani 1 1 d . . . . .
C73 C 0.7922(5) 0.3505(2) 0.4572(2) 0.0555(13) Uani 1 1 d . . . . .
H73 H 0.778236 0.368462 0.496649 0.067 Uiso 1 1 calc R U . . .
C74 C 0.9024(5) 0.3394(3) 0.4265(3) 0.0594(14) Uani 1 1 d . . . . .
H74 H 0.964272 0.349213 0.444914 0.071 Uiso 1 1 calc R U . . .
C75 C 0.9214(4) 0.3145(3) 0.3704(2) 0.0572(14) Uani 1 1 d . . . . .
H75 H 0.997532 0.308019 0.349821 0.069 Uiso 1 1 calc R U . . .
C76 C 0.8358(4) 0.2977(2) 0.3404(2) 0.0476(12) Uani 1 1 d . . . . .
C77 C 0.5835(5) 0.3476(3) 0.4675(3) 0.0691(17) Uani 1 1 d . . . . .
H77 H 0.532685 0.327356 0.446075 0.083 Uiso 1 1 calc R U . . .
C78 C 0.5243(6) 0.4174(4) 0.4718(3) 0.112(3) Uani 1 1 d . . . . .
H78A H 0.516841 0.435013 0.430736 0.169 Uiso 1 1 calc R U . . .
H78B H 0.57164 0.437988 0.493683 0.169 Uiso 1 1 calc R U . . .
H78C H 0.446432 0.423978 0.493692 0.169 Uiso 1 1 calc R U . . .
C79 C 0.5929(6) 0.3206(3) 0.5303(3) 0.0781(18) Uani 1 1 d . . . . .
H79A H 0.514344 0.323739 0.55025 0.117 Uiso 1 1 calc R U . . .
H79B H 0.633323 0.343637 0.553992 0.117 Uiso 1 1 calc R U . . .
H79C H 0.637164 0.276616 0.527795 0.117 Uiso 1 1 calc R U . . .
C80 C 0.8653(4) 0.2706(2) 0.2777(2) 0.0527(13) Uani 1 1 d . . . . .
H80 H 0.79402 0.260627 0.264675 0.063 Uiso 1 1 calc R U . . .
C81 C 0.8996(5) 0.3171(3) 0.2322(3) 0.0717(17) Uani 1 1 d . . . . .
H81A H 0.922363 0.297298 0.192113 0.108 Uiso 1 1 calc R U . . .
H81B H 0.965558 0.330114 0.245798 0.108 Uiso 1 1 calc R U . . .
H81C H 0.832911 0.353629 0.229324 0.108 Uiso 1 1 calc R U . . .
C82 C 0.9635(5) 0.2108(3) 0.2757(3) 0.0619(15) Uani 1 1 d . . . . .
H82A H 0.968422 0.189941 0.236609 0.093 Uiso 1 1 calc R U . . .
H82B H 0.947581 0.183245 0.308896 0.093 Uiso 1 1 calc R U . . .
H82C H 1.037703 0.22079 0.280208 0.093 Uiso 1 1 calc R U . . .
C83 C 0.2661(4) 0.3090(2) 0.2894(2) 0.0543(13) Uani 1 1 d . . . . .
H83A H 0.257086 0.343103 0.259604 0.081 Uiso 1 1 calc R U . . .
H83B H 0.208769 0.32191 0.32462 0.081 Uiso 1 1 calc R U . . .
H83C H 0.253195 0.2722 0.270673 0.081 Uiso 1 1 calc R U . . .
C84 C 0.3899(4) 0.2932(2) 0.3100(2) 0.0443(11) Uani 1 1 d . . . . .
C85 C 0.4544(4) 0.3362(2) 0.2930(2) 0.0443(11) Uani 1 1 d . . . . .
H85 H 0.421847 0.366787 0.264103 0.053 Uiso 1 1 calc R U . . .
C86 C 0.5608(4) 0.3402(2) 0.3128(2) 0.0439(11) Uani 1 1 d . . . . .
C87 C 0.5929(4) 0.4001(2) 0.2989(2) 0.0523(13) Uani 1 1 d . . . . .
H87A H 0.521747 0.434686 0.300732 0.078 Uiso 1 1 calc R U . . .
H87B H 0.633989 0.39803 0.25809 0.078 Uiso 1 1 calc R U . . .
H87C H 0.643974 0.406952 0.328896 0.078 Uiso 1 1 calc R U . . .
C88 C 0.6617(11) 0.1146(5) 0.1532(5) 0.198(6) Uani 1 1 d . . . . .
H88A H 0.745326 0.094974 0.155056 0.297 Uiso 1 1 calc R U . . .
H88B H 0.641339 0.112648 0.111485 0.297 Uiso 1 1 calc R U . . .
H88C H 0.616124 0.092471 0.180531 0.297 Uiso 1 1 calc R U . . .
C89 C 0.4791(6) 0.2383(4) 0.1554(3) 0.093(2) Uani 1 1 d . . . . .
H89A H 0.421961 0.218021 0.175792 0.139 Uiso 1 1 calc R U . . .
H89B H 0.478461 0.235605 0.111236 0.139 Uiso 1 1 calc R U . . .
H89C H 0.458797 0.28221 0.167585 0.139 Uiso 1 1 calc R U . . .
C90 C 0.7299(8) 0.2431(6) 0.1424(3) 0.184(6) Uani 1 1 d . . . . .
H90A H 0.719034 0.281777 0.165089 0.275 Uiso 1 1 calc R U . . .
H90B H 0.713761 0.253067 0.100034 0.275 Uiso 1 1 calc R U . . .
H90C H 0.810709 0.217749 0.143501 0.275 Uiso 1 1 calc R U . . .
C91 C 0.7848(4) 0.1178(2) 0.3924(2) 0.0507(13) Uani 1 1 d . . . . .
C92 C 0.8607(5) 0.1098(3) 0.4456(3) 0.0594(7) Uani 1 1 d . . . . .
C93 C 0.8393(5) 0.1391(3) 0.5029(3) 0.0594(7) Uani 1 1 d . . . . .
H93 H 0.768899 0.170406 0.513255 0.071 Uiso 1 1 calc R U . . .
C94 C 0.9234(5) 0.1212(3) 0.5440(3) 0.0675(17) Uani 1 1 d . . . . .
H94 H 0.908053 0.139144 0.583472 0.081 Uiso 1 1 calc R U . . .
C95 C 1.0285(5) 0.0781(3) 0.5292(3) 0.0675(16) Uani 1 1 d . . . . .
H95 H 1.084133 0.06635 0.558399 0.081 Uiso 1 1 calc R U . . .
C96 C 1.0528(5) 0.0519(3) 0.4717(3) 0.0717(18) Uani 1 1 d . . . . .
H96 H 1.12645 0.023382 0.460866 0.086 Uiso 1 1 calc R U . . .
C97 C 0.9697(4) 0.0673(2) 0.4296(3) 0.0554(14) Uani 1 1 d . . . . .
C98 C 0.8718(5) 0.0785(3) 0.3437(3) 0.0594(7) Uani 1 1 d . . . . .
C99 C 0.9750(5) 0.0497(2) 0.3678(3) 0.0669(17) Uani 1 1 d . . . . .
C100 C 1.0693(5) 0.0136(3) 0.3283(4) 0.0769(19) Uani 1 1 d . . . . .
H100 H 1.141516 -0.007126 0.343576 0.092 Uiso 1 1 calc R U . . .
C101 C 1.0544(6) 0.0093(3) 0.2698(4) 0.085(2) Uani 1 1 d . . . . .
H101 H 1.117104 -0.015081 0.243794 0.102 Uiso 1 1 calc R U . . .
C102 C 0.9509(6) 0.0391(3) 0.2452(3) 0.0800(19) Uani 1 1 d . . . . .
H102 H 0.943631 0.03506 0.203161 0.096 Uiso 1 1 calc R U . . .
C103 C 0.8572(5) 0.0752(2) 0.2829(3) 0.0594(7) Uani 1 1 d . . . . .
H103 H 0.786045 0.09664 0.267018 0.071 Uiso 1 1 calc R U . . .
C104 C 0.6667(4) 0.0932(2) 0.4055(2) 0.0492(12) Uani 1 1 d . . . . .
C105 C 0.6164(4) 0.1059(3) 0.4722(2) 0.0521(13) Uani 1 1 d . . . . .
C106 C 0.5671(5) 0.1623(3) 0.5013(2) 0.0610(15) Uani 1 1 d . . . . .
H106 H 0.552679 0.200173 0.478825 0.073 Uiso 1 1 calc R U . . .
C107 C 0.5390(5) 0.1628(3) 0.5638(3) 0.0720(17) Uani 1 1 d . . . . .
H107 H 0.505556 0.201194 0.584494 0.086 Uiso 1 1 calc R U . . .
C108 C 0.5602(6) 0.1066(4) 0.5963(3) 0.087(2) Uani 1 1 d . . . . .
H108 H 0.545812 0.107304 0.63934 0.104 Uiso 1 1 calc R U . . .
C109 C 0.6028(6) 0.0487(4) 0.5659(3) 0.086(2) Uani 1 1 d . . . . .
H109 H 0.612584 0.010258 0.587295 0.103 Uiso 1 1 calc R U . . .
C110 C 0.6297(4) 0.0507(3) 0.5032(3) 0.0563(14) Uani 1 1 d . . . . .
C111 C 0.6863(4) 0.0228(2) 0.4035(3) 0.0560(14) Uani 1 1 d . . . . .
C112 C 0.6693(5) -0.0016(3) 0.4604(3) 0.0675(17) Uani 1 1 d . . . . .
C113 C 0.6817(5) -0.0641(3) 0.4711(4) 0.078(2) Uani 1 1 d . . . . .
H113 H 0.669374 -0.079913 0.510877 0.094 Uiso 1 1 calc R U . . .
C114 C 0.7127(6) -0.1023(4) 0.4215(5) 0.096(3) Uani 1 1 d . . . . .
H114 H 0.725921 -0.146051 0.427107 0.115 Uiso 1 1 calc R U . . .
C115 C 0.7254(5) -0.0785(3) 0.3625(4) 0.090(2) Uani 1 1 d . . . . .
H115 H 0.742884 -0.106025 0.328682 0.108 Uiso 1 1 calc R U . . .
C116 C 0.7129(5) -0.0165(3) 0.3533(3) 0.0653(16) Uani 1 1 d . . . . .
H116 H 0.722129 -0.000372 0.313337 0.078 Uiso 1 1 calc R U . . .
O1 O 1.0268(3) 0.75075(16) 0.19674(15) 0.0541(9) Uani 1 1 d . . . . .
O2 O 1.0341(2) 0.63384(14) 0.13558(13) 0.0429(8) Uani 1 1 d . . . . .
O3 O 1.2028(3) 0.61702(15) 0.19180(13) 0.0456(8) Uani 1 1 d . . . . .
O4 O 0.6317(3) 0.19820(15) 0.24998(14) 0.0516(9) Uani 1 1 d . . . . .
O5 O 0.7411(3) 0.18019(15) 0.37580(15) 0.0501(8) Uani 1 1 d . . . . .
O6 O 0.5927(3) 0.12827(14) 0.36383(14) 0.0448(8) Uani 1 1 d . . . . .
N1 N 0.8886(3) 0.65968(18) 0.24700(16) 0.0420(9) Uani 1 1 d . . . . .
N2 N 1.1025(3) 0.66399(17) 0.29869(16) 0.0399(9) Uani 1 1 d . . . . .
N3 N 0.4274(3) 0.24278(17) 0.34376(16) 0.0397(9) Uani 1 1 d . . . . .
N4 N 0.6284(3) 0.29420(17) 0.34379(16) 0.0402(9) Uani 1 1 d . . . . .
Si1 Si 0.99320(17) 0.82606(9) 0.20011(10) 0.0809(6) Uani 1 1 d . . . . .
Si2 Si 0.62748(18) 0.19857(11) 0.17759(8) 0.0857(6) Uani 1 1 d . . . . .
Ti1 Ti 1.04968(7) 0.66672(4) 0.20914(4) 0.0431(2) Uani 1 1 d . . . . .
Ti2 Ti 0.60669(7) 0.20442(4) 0.33324(4) 0.0425(2) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.405(7) . ?
C1 C2 1.413(7) . ?
C1 N1 1.459(6) . ?
C2 C3 1.384(7) . ?
C2 C7 1.495(7) . ?
C3 C4 1.377(7) . ?
C3 H3 0.95 . ?
C4 C5 1.361(8) . ?
C4 H4 0.95 . ?
C5 C6 1.402(7) . ?
C5 H5 0.95 . ?
C6 C10 1.506(7) . ?
C7 C8 1.520(7) . ?
C7 C9 1.529(7) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.542(7) . ?
C10 C12 1.557(7) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C18 1.388(6) . ?
C13 C14 1.405(6) . ?
C13 N2 1.467(6) . ?
C14 C15 1.394(7) . ?
C14 C19 1.511(7) . ?
C15 C16 1.353(7) . ?
C15 H15 0.95 . ?
C16 C17 1.380(7) . ?
C16 H16 0.95 . ?
C17 C18 1.409(7) . ?
C17 H17 0.95 . ?
C18 C22 1.501(7) . ?
C19 C20 1.545(8) . ?
C19 C21 1.554(7) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.526(7) . ?
C22 C24 1.535(7) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.523(6) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.365(6) . ?
C26 C27 1.395(6) . ?
C27 C28 1.403(6) . ?
C27 H27 0.95 . ?
C28 N2 1.324(6) . ?
C28 C29 1.504(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si1 1.846(8) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.802(7) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.915(7) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 O2 1.426(5) . ?
C33 C34 1.506(7) . ?
C33 C40 1.528(6) . ?
C33 C46 1.620(7) . ?
C34 C35 1.386(6) . ?
C34 C39 1.403(7) . ?
C35 C36 1.390(7) . ?
C35 H35 0.95 . ?
C36 C37 1.386(7) . ?
C36 H36 0.95 . ?
C37 C38 1.371(7) . ?
C37 H37 0.95 . ?
C38 C39 1.389(7) . ?
C38 H38 0.95 . ?
C39 C41 1.465(7) . ?
C40 C45 1.387(7) . ?
C40 C41 1.411(7) . ?
C41 C42 1.388(7) . ?
C42 C43 1.384(7) . ?
C42 H42 0.95 . ?
C43 C44 1.368(8) . ?
C43 H43 0.95 . ?
C44 C45 1.383(7) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 O3 1.417(5) . ?
C46 C53 1.515(6) . ?
C46 C47 1.532(6) . ?
C47 C48 1.365(7) . ?
C47 C52 1.400(6) . ?
C48 C49 1.409(7) . ?
C48 H48 0.95 . ?
C49 C50 1.391(7) . ?
C49 H49 0.95 . ?
C50 C51 1.353(7) . ?
C50 H50 0.95 . ?
C51 C52 1.405(7) . ?
C51 H51 0.95 . ?
C52 C54 1.457(7) . ?
C53 C58 1.383(7) . ?
C53 C54 1.402(7) . ?
C54 C55 1.395(7) . ?
C55 C56 1.360(8) . ?
C55 H55 0.95 . ?
C56 C57 1.393(8) . ?
C56 H56 0.95 . ?
C57 C58 1.389(7) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?
C59 C60 1.401(7) . ?
C59 C64 1.402(6) . ?
C59 N3 1.460(5) . ?
C60 C61 1.407(6) . ?
C60 C65 1.517(7) . ?
C61 C62 1.381(7) . ?
C61 H61 0.95 . ?
C62 C63 1.381(7) . ?
C62 H62 0.95 . ?
C63 C64 1.388(6) . ?
C63 H63 0.95 . ?
C64 C68 1.501(7) . ?
C65 C67 1.521(7) . ?
C65 C66 1.541(7) . ?
C65 H65 1 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 C69 1.498(8) . ?
C68 C70 1.518(7) . ?
C68 H68 1 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C76 1.406(6) . ?
C71 C72 1.414(7) . ?
C71 N4 1.454(6) . ?
C72 C73 1.392(7) . ?
C72 C77 1.519(7) . ?
C73 C74 1.380(7) . ?
C73 H73 0.95 . ?
C74 C75 1.345(7) . ?
C74 H74 0.95 . ?
C75 C76 1.399(7) . ?
C75 H75 0.95 . ?
C76 C80 1.498(7) . ?
C77 C79 1.498(8) . ?
C77 C78 1.527(9) . ?
C77 H77 1 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 C82 1.519(7) . ?
C80 C81 1.527(7) . ?
C80 H80 1 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 C84 1.533(6) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 N3 1.329(5) . ?
C84 C85 1.398(6) . ?
C85 C86 1.403(6) . ?
C85 H85 0.95 . ?
C86 N4 1.339(5) . ?
C86 C87 1.497(6) . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C88 Si2 1.884(10) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C89 Si2 1.859(7) . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C90 Si2 1.866(8) . ?
C90 H90A 0.98 . ?
C90 H90B 0.98 . ?
C90 H90C 0.98 . ?
C91 O5 1.399(5) . ?
C91 C92 1.527(7) . ?
C91 C98 1.533(7) . ?
C91 C104 1.637(7) . ?
C92 C97 1.409(7) . ?
C92 C93 1.409(7) . ?
C93 C94 1.388(7) . ?
C93 H93 0.95 . ?
C94 C95 1.376(8) . ?
C94 H94 0.95 . ?
C95 C96 1.384(8) . ?
C95 H95 0.95 . ?
C96 C97 1.391(8) . ?
C96 H96 0.95 . ?
C97 C99 1.420(8) . ?
C98 C99 1.376(8) . ?
C98 C103 1.376(7) . ?
C99 C100 1.428(8) . ?
C100 C101 1.329(9) . ?
C100 H100 0.95 . ?
C101 C102 1.389(9) . ?
C101 H101 0.95 . ?
C102 C103 1.402(7) . ?
C102 H102 0.95 . ?
C103 H103 0.95 . ?
C104 O6 1.409(6) . ?
C104 C111 1.520(7) . ?
C104 C105 1.539(7) . ?
C105 C110 1.368(7) . ?
C105 C106 1.383(7) . ?
C106 C107 1.388(7) . ?
C106 H106 0.95 . ?
C107 C108 1.400(9) . ?
C107 H107 0.95 . ?
C108 C109 1.413(10) . ?
C108 H108 0.95 . ?
C109 C110 1.394(8) . ?
C109 H109 0.95 . ?
C110 C112 1.466(8) . ?
C111 C112 1.374(8) . ?
C111 C116 1.390(8) . ?
C112 C113 1.374(8) . ?
C113 C114 1.364(10) . ?
C113 H113 0.95 . ?
C114 C115 1.402(10) . ?
C114 H114 0.95 . ?
C115 C116 1.359(8) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
O1 Si1 1.617(4) . ?
O1 Ti1 1.832(3) . ?
O2 Ti1 1.844(3) . ?
O3 Ti1 1.875(3) . ?
O4 Si2 1.603(4) . ?
O4 Ti2 1.837(3) . ?
O5 Ti2 1.880(3) . ?
O6 Ti2 1.848(3) . ?
N1 Ti1 2.059(4) . ?
N2 Ti1 2.125(4) . ?
N3 Ti2 2.071(4) . ?
N4 Ti2 2.101(4) . ?

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
C6 C1 C2 120.9(5) . . ?
C6 C1 N1 120.8(5) . . ?
C2 C1 N1 118.2(4) . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 C7 118.8(5) . . ?
C1 C2 C7 123.3(4) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 C10 117.6(5) . . ?
C1 C6 C10 124.6(5) . . ?
C2 C7 C8 113.5(4) . . ?
C2 C7 C9 114.1(4) . . ?
C8 C7 C9 107.1(4) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.3(4) . . ?
C6 C10 C12 111.4(5) . . ?
C11 C10 C12 107.8(4) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.3(4) . . ?
C18 C13 N2 119.2(4) . . ?
C14 C13 N2 119.5(4) . . ?
C15 C14 C13 117.6(5) . . ?
C15 C14 C19 119.3(5) . . ?
C13 C14 C19 123.1(4) . . ?
C16 C15 C14 122.4(5) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 118.1(5) . . ?
C13 C18 C22 123.7(4) . . ?
C17 C18 C22 118.2(4) . . ?
C14 C19 C20 110.4(5) . . ?
C14 C19 C21 112.2(4) . . ?
C20 C19 C21 108.0(4) . . ?
C14 C19 H19 108.7 . . ?
C20 C19 H19 108.7 . . ?
C21 C19 H19 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 113.1(4) . . ?
C18 C22 C24 109.3(4) . . ?
C23 C22 C24 110.5(4) . . ?
C18 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.5(4) . . ?
N1 C26 C25 119.6(4) . . ?
C27 C26 C25 116.8(4) . . ?
C26 C27 C28 128.7(4) . . ?
C26 C27 H27 115.7 . . ?
C28 C27 H27 115.7 . . ?
N2 C28 C27 122.6(4) . . ?
N2 C28 C29 122.2(4) . . ?
C27 C28 C29 115.2(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 C34 113.4(4) . . ?
O2 C33 C40 115.7(4) . . ?
C34 C33 C40 101.5(4) . . ?
O2 C33 C46 102.7(4) . . ?
C34 C33 C46 111.2(4) . . ?
C40 C33 C46 112.7(3) . . ?
C35 C34 C39 120.1(5) . . ?
C35 C34 C33 129.5(5) . . ?
C39 C34 C33 110.4(4) . . ?
C34 C35 C36 118.8(5) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C34 120.0(4) . . ?
C38 C39 C41 131.7(5) . . ?
C34 C39 C41 108.2(4) . . ?
C45 C40 C41 119.6(5) . . ?
C45 C40 C33 131.0(5) . . ?
C41 C40 C33 109.5(4) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 C39 130.7(5) . . ?
C40 C41 C39 108.4(4) . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 122.1(5) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C40 118.5(5) . . ?
C44 C45 H45 120.8 . . ?
C40 C45 H45 120.8 . . ?
O3 C46 C53 113.0(4) . . ?
O3 C46 C47 114.2(4) . . ?
C53 C46 C47 102.1(4) . . ?
O3 C46 C33 102.6(3) . . ?
C53 C46 C33 112.1(4) . . ?
C47 C46 C33 113.3(4) . . ?
C48 C47 C52 120.5(4) . . ?
C48 C47 C46 130.4(4) . . ?
C52 C47 C46 109.1(4) . . ?
C47 C48 C49 119.1(5) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120 . . ?
C52 C51 H51 120 . . ?
C47 C52 C51 119.6(5) . . ?
C47 C52 C54 109.6(4) . . ?
C51 C52 C54 130.8(5) . . ?
C58 C53 C54 119.7(4) . . ?
C58 C53 C46 130.0(4) . . ?
C54 C53 C46 110.3(4) . . ?
C55 C54 C53 120.2(5) . . ?
C55 C54 C52 131.3(5) . . ?
C53 C54 C52 108.4(4) . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C57 121.3(5) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 119.8(6) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C53 C58 C57 119.7(5) . . ?
C53 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C64 121.9(4) . . ?
C60 C59 N3 120.2(4) . . ?
C64 C59 N3 117.7(4) . . ?
C59 C60 C61 116.9(5) . . ?
C59 C60 C65 125.6(4) . . ?
C61 C60 C65 117.5(5) . . ?
C62 C61 C60 122.1(5) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C63 C62 C61 118.9(5) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 121.9(5) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C59 118.0(5) . . ?
C63 C64 C68 118.9(4) . . ?
C59 C64 C68 123.1(4) . . ?
C60 C65 C67 111.7(4) . . ?
C60 C65 C66 112.1(4) . . ?
C67 C65 C66 109.5(4) . . ?
C60 C65 H65 107.8 . . ?
C67 C65 H65 107.8 . . ?
C66 C65 H65 107.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C64 114.6(5) . . ?
C69 C68 C70 109.4(5) . . ?
C64 C68 C70 112.3(4) . . ?
C69 C68 H68 106.7 . . ?
C64 C68 H68 106.7 . . ?
C70 C68 H68 106.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 120.5(4) . . ?
C76 C71 N4 120.5(4) . . ?
C72 C71 N4 119.0(4) . . ?
C73 C72 C71 119.2(5) . . ?
C73 C72 C77 117.6(5) . . ?
C71 C72 C77 123.2(5) . . ?
C74 C73 C72 120.4(5) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 119.6(5) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 123.9(5) . . ?
C74 C75 H75 118.1 . . ?
C76 C75 H75 118.1 . . ?
C75 C76 C71 116.5(5) . . ?
C75 C76 C80 120.0(4) . . ?
C71 C76 C80 123.5(5) . . ?
C79 C77 C72 112.3(5) . . ?
C79 C77 C78 109.3(5) . . ?
C72 C77 C78 110.7(5) . . ?
C79 C77 H77 108.1 . . ?
C72 C77 H77 108.1 . . ?
C78 C77 H77 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 C82 112.1(4) . . ?
C76 C80 C81 111.4(5) . . ?
C82 C80 C81 109.0(4) . . ?
C76 C80 H80 108.1 . . ?
C82 C80 H80 108.1 . . ?
C81 C80 H80 108.1 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N3 C84 C85 124.6(4) . . ?
N3 C84 C83 119.9(4) . . ?
C85 C84 C83 115.4(4) . . ?
C84 C85 C86 128.6(4) . . ?
C84 C85 H85 115.7 . . ?
C86 C85 H85 115.7 . . ?
N4 C86 C85 122.6(4) . . ?
N4 C86 C87 121.6(4) . . ?
C85 C86 C87 115.8(4) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si2 C88 H88A 109.5 . . ?
Si2 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Si2 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si2 C89 H89A 109.5 . . ?
Si2 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
Si2 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si2 C90 H90A 109.5 . . ?
Si2 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
Si2 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O5 C91 C92 113.1(4) . . ?
O5 C91 C98 114.0(4) . . ?
C92 C91 C98 100.5(4) . . ?
O5 C91 C104 103.1(3) . . ?
C92 C91 C104 114.8(4) . . ?
C98 C91 C104 111.8(4) . . ?
C97 C92 C93 119.5(5) . . ?
C97 C92 C91 109.7(5) . . ?
C93 C92 C91 130.7(5) . . ?
C94 C93 C92 118.5(6) . . ?
C94 C93 H93 120.8 . . ?
C92 C93 H93 120.8 . . ?
C95 C94 C93 122.0(6) . . ?
C95 C94 H94 119 . . ?
C93 C94 H94 119 . . ?
C94 C95 C96 119.7(6) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C95 C96 C97 120.2(6) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C96 C97 C92 119.9(6) . . ?
C96 C97 C99 131.1(6) . . ?
C92 C97 C99 109.0(5) . . ?
C99 C98 C103 122.6(6) . . ?
C99 C98 C91 110.4(5) . . ?
C103 C98 C91 126.9(5) . . ?
C98 C99 C97 110.2(5) . . ?
C98 C99 C100 118.4(7) . . ?
C97 C99 C100 131.1(6) . . ?
C101 C100 C99 119.0(7) . . ?
C101 C100 H100 120.5 . . ?
C99 C100 H100 120.5 . . ?
C100 C101 C102 122.6(6) . . ?
C100 C101 H101 118.7 . . ?
C102 C101 H101 118.7 . . ?
C101 C102 C103 119.6(7) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C98 C103 C102 117.8(6) . . ?
C98 C103 H103 121.1 . . ?
C102 C103 H103 121.1 . . ?
O6 C104 C111 116.4(4) . . ?
O6 C104 C105 112.9(4) . . ?
C111 C104 C105 100.1(4) . . ?
O6 C104 C91 102.6(3) . . ?
C111 C104 C91 115.3(4) . . ?
C105 C104 C91 110.0(4) . . ?
C110 C105 C106 121.1(5) . . ?
C110 C105 C104 109.7(5) . . ?
C106 C105 C104 129.2(5) . . ?
C105 C106 C107 119.1(6) . . ?
C105 C106 H106 120.4 . . ?
C107 C106 H106 120.4 . . ?
C106 C107 C108 119.8(7) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C107 C108 C109 121.0(7) . . ?
C107 C108 H108 119.5 . . ?
C109 C108 H108 119.5 . . ?
C110 C109 C108 116.9(6) . . ?
C110 C109 H109 121.6 . . ?
C108 C109 H109 121.6 . . ?
C105 C110 C109 121.9(6) . . ?
C105 C110 C112 109.8(5) . . ?
C109 C110 C112 128.3(6) . . ?
C112 C111 C116 119.3(5) . . ?
C112 C111 C104 111.7(5) . . ?
C116 C111 C104 128.9(5) . . ?
C113 C112 C111 123.3(7) . . ?
C113 C112 C110 129.0(6) . . ?
C111 C112 C110 107.5(5) . . ?
C114 C113 C112 116.5(7) . . ?
C114 C113 H113 121.8 . . ?
C112 C113 H113 121.8 . . ?
C113 C114 C115 121.6(7) . . ?
C113 C114 H114 119.2 . . ?
C115 C114 H114 119.2 . . ?
C116 C115 C114 120.6(7) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C115 C116 C111 118.6(6) . . ?
C115 C116 H116 120.7 . . ?
C111 C116 H116 120.7 . . ?
Si1 O1 Ti1 168.0(2) . . ?
C33 O2 Ti1 121.3(3) . . ?
C46 O3 Ti1 119.5(3) . . ?
Si2 O4 Ti2 169.2(2) . . ?
C91 O5 Ti2 120.3(3) . . ?
C104 O6 Ti2 123.1(3) . . ?
C26 N1 C1 116.5(4) . . ?
C26 N1 Ti1 112.3(3) . . ?
C1 N1 Ti1 129.1(3) . . ?
C28 N2 C13 117.9(4) . . ?
C28 N2 Ti1 115.9(3) . . ?
C13 N2 Ti1 125.6(3) . . ?
C84 N3 C59 115.5(4) . . ?
C84 N3 Ti2 114.3(3) . . ?
C59 N3 Ti2 128.8(3) . . ?
C86 N4 C71 116.6(4) . . ?
C86 N4 Ti2 116.4(3) . . ?
C71 N4 Ti2 125.9(3) . . ?
O1 Si1 C31 111.1(3) . . ?
O1 Si1 C30 108.7(3) . . ?
C31 Si1 C30 113.4(4) . . ?
O1 Si1 C32 110.2(2) . . ?
C31 Si1 C32 105.6(4) . . ?
C30 Si1 C32 107.7(4) . . ?
O4 Si2 C89 111.6(3) . . ?
O4 Si2 C90 108.6(3) . . ?
C89 Si2 C90 107.3(4) . . ?
O4 Si2 C88 106.7(4) . . ?
C89 Si2 C88 107.6(4) . . ?
C90 Si2 C88 115.2(6) . . ?
O1 Ti1 O2 106.13(14) . . ?
O1 Ti1 O3 116.40(14) . . ?
O2 Ti1 O3 80.44(13) . . ?
O1 Ti1 N1 103.18(15) . . ?
O2 Ti1 N1 93.58(14) . . ?
O3 Ti1 N1 140.14(15) . . ?
O1 Ti1 N2 97.09(15) . . ?
O2 Ti1 N2 155.63(14) . . ?
O3 Ti1 N2 82.70(14) . . ?
N1 Ti1 N2 88.16(14) . . ?
O4 Ti2 O6 108.08(15) . . ?
O4 Ti2 O5 115.90(15) . . ?
O6 Ti2 O5 79.64(14) . . ?
O4 Ti2 N3 100.55(15) . . ?
O6 Ti2 N3 92.28(14) . . ?
O5 Ti2 N3 143.44(15) . . ?
O4 Ti2 N4 99.22(14) . . ?
O6 Ti2 N4 152.04(15) . . ?
O5 Ti2 N4 83.19(14) . . ?
N3 Ti2 N4 88.48(14) . . ?

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
C6 C1 C2 C3 -1.6(7) . . . . ?
N1 C1 C2 C3 175.4(4) . . . . ?
C6 C1 C2 C7 178.9(4) . . . . ?
N1 C1 C2 C7 -4.1(6) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C7 C2 C3 C4 -179.7(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 C6 -1.2(8) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C4 C5 C6 C10 -177.9(5) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
N1 C1 C6 C5 -175.9(4) . . . . ?
C2 C1 C6 C10 179.2(4) . . . . ?
N1 C1 C6 C10 2.3(7) . . . . ?
C3 C2 C7 C8 -94.6(5) . . . . ?
C1 C2 C7 C8 85.0(5) . . . . ?
C3 C2 C7 C9 28.5(6) . . . . ?
C1 C2 C7 C9 -152.0(4) . . . . ?
C5 C6 C10 C11 61.1(6) . . . . ?
C1 C6 C10 C11 -117.1(5) . . . . ?
C5 C6 C10 C12 -60.6(6) . . . . ?
C1 C6 C10 C12 121.2(5) . . . . ?
C18 C13 C14 C15 2.5(7) . . . . ?
N2 C13 C14 C15 -176.4(4) . . . . ?
C18 C13 C14 C19 -176.0(5) . . . . ?
N2 C13 C14 C19 5.1(7) . . . . ?
C13 C14 C15 C16 -2.2(7) . . . . ?
C19 C14 C15 C16 176.3(5) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C14 C13 C18 C17 -1.5(7) . . . . ?
N2 C13 C18 C17 177.4(4) . . . . ?
C14 C13 C18 C22 -178.1(5) . . . . ?
N2 C13 C18 C22 0.8(7) . . . . ?
C16 C17 C18 C13 0.2(8) . . . . ?
C16 C17 C18 C22 177.0(5) . . . . ?
C15 C14 C19 C20 -68.3(6) . . . . ?
C13 C14 C19 C20 110.1(5) . . . . ?
C15 C14 C19 C21 52.2(6) . . . . ?
C13 C14 C19 C21 -129.4(5) . . . . ?
C13 C18 C22 C23 -118.9(5) . . . . ?
C17 C18 C22 C23 64.5(6) . . . . ?
C13 C18 C22 C24 117.5(5) . . . . ?
C17 C18 C22 C24 -59.1(6) . . . . ?
N1 C26 C27 C28 -11.2(7) . . . . ?
C25 C26 C27 C28 167.6(4) . . . . ?
C26 C27 C28 N2 20.3(7) . . . . ?
C26 C27 C28 C29 -157.5(4) . . . . ?
O2 C33 C34 C35 -43.2(6) . . . . ?
C40 C33 C34 C35 -167.9(4) . . . . ?
C46 C33 C34 C35 72.0(6) . . . . ?
O2 C33 C34 C39 139.0(4) . . . . ?
C40 C33 C34 C39 14.2(5) . . . . ?
C46 C33 C34 C39 -105.9(4) . . . . ?
C39 C34 C35 C36 5.1(7) . . . . ?
C33 C34 C35 C36 -172.5(4) . . . . ?
C34 C35 C36 C37 -1.4(7) . . . . ?
C35 C36 C37 C38 -1.6(8) . . . . ?
C36 C37 C38 C39 0.9(8) . . . . ?
C37 C38 C39 C34 2.8(7) . . . . ?
C37 C38 C39 C41 -173.3(5) . . . . ?
C35 C34 C39 C38 -5.9(7) . . . . ?
C33 C34 C39 C38 172.2(4) . . . . ?
C35 C34 C39 C41 171.1(4) . . . . ?
C33 C34 C39 C41 -10.9(5) . . . . ?
O2 C33 C40 C45 44.4(7) . . . . ?
C34 C33 C40 C45 167.6(5) . . . . ?
C46 C33 C40 C45 -73.3(6) . . . . ?
O2 C33 C40 C41 -135.9(4) . . . . ?
C34 C33 C40 C41 -12.7(4) . . . . ?
C46 C33 C40 C41 106.4(5) . . . . ?
C45 C40 C41 C42 1.9(7) . . . . ?
C33 C40 C41 C42 -177.8(4) . . . . ?
C45 C40 C41 C39 -173.3(4) . . . . ?
C33 C40 C41 C39 7.0(5) . . . . ?
C38 C39 C41 C42 4.2(9) . . . . ?
C34 C39 C41 C42 -172.3(5) . . . . ?
C38 C39 C41 C40 178.8(5) . . . . ?
C34 C39 C41 C40 2.3(5) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
C39 C41 C42 C43 173.2(5) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C42 C43 C44 C45 1.8(8) . . . . ?
C43 C44 C45 C40 -0.6(7) . . . . ?
C41 C40 C45 C44 -1.2(7) . . . . ?
C33 C40 C45 C44 178.5(4) . . . . ?
O2 C33 C46 O3 36.0(4) . . . . ?
C34 C33 C46 O3 -85.6(4) . . . . ?
C40 C33 C46 O3 161.2(4) . . . . ?
O2 C33 C46 C53 -85.5(4) . . . . ?
C34 C33 C46 C53 152.9(4) . . . . ?
C40 C33 C46 C53 39.7(6) . . . . ?
O2 C33 C46 C47 159.6(3) . . . . ?
C34 C33 C46 C47 38.0(5) . . . . ?
C40 C33 C46 C47 -75.2(5) . . . . ?
O3 C46 C47 C48 49.1(7) . . . . ?
C53 C46 C47 C48 171.4(5) . . . . ?
C33 C46 C47 C48 -67.9(7) . . . . ?
O3 C46 C47 C52 -129.5(4) . . . . ?
C53 C46 C47 C52 -7.2(5) . . . . ?
C33 C46 C47 C52 113.5(4) . . . . ?
C52 C47 C48 C49 -3.4(8) . . . . ?
C46 C47 C48 C49 178.2(5) . . . . ?
C47 C48 C49 C50 0.9(8) . . . . ?
C48 C49 C50 C51 0.4(8) . . . . ?
C49 C50 C51 C52 0.8(8) . . . . ?
C48 C47 C52 C51 4.6(7) . . . . ?
C46 C47 C52 C51 -176.7(4) . . . . ?
C48 C47 C52 C54 -173.0(5) . . . . ?
C46 C47 C52 C54 5.7(5) . . . . ?
C50 C51 C52 C47 -3.3(7) . . . . ?
C50 C51 C52 C54 173.8(5) . . . . ?
O3 C46 C53 C58 -49.8(7) . . . . ?
C47 C46 C53 C58 -172.9(5) . . . . ?
C33 C46 C53 C58 65.5(7) . . . . ?
O3 C46 C53 C54 129.4(4) . . . . ?
C47 C46 C53 C54 6.3(5) . . . . ?
C33 C46 C53 C54 -115.3(4) . . . . ?
C58 C53 C54 C55 -0.8(8) . . . . ?
C46 C53 C54 C55 179.9(4) . . . . ?
C58 C53 C54 C52 176.0(5) . . . . ?
C46 C53 C54 C52 -3.3(6) . . . . ?
C47 C52 C54 C55 174.8(5) . . . . ?
C51 C52 C54 C55 -2.5(9) . . . . ?
C47 C52 C54 C53 -1.6(6) . . . . ?
C51 C52 C54 C53 -178.9(5) . . . . ?
C53 C54 C55 C56 0.9(8) . . . . ?
C52 C54 C55 C56 -175.2(5) . . . . ?
C54 C55 C56 C57 0.2(9) . . . . ?
C55 C56 C57 C58 -1.3(9) . . . . ?
C54 C53 C58 C57 -0.3(8) . . . . ?
C46 C53 C58 C57 178.8(5) . . . . ?
C56 C57 C58 C53 1.4(8) . . . . ?
C64 C59 C60 C61 2.6(7) . . . . ?
N3 C59 C60 C61 -172.4(4) . . . . ?
C64 C59 C60 C65 -176.6(4) . . . . ?
N3 C59 C60 C65 8.3(7) . . . . ?
C59 C60 C61 C62 1.4(7) . . . . ?
C65 C60 C61 C62 -179.2(4) . . . . ?
C60 C61 C62 C63 -4.1(8) . . . . ?
C61 C62 C63 C64 2.7(8) . . . . ?
C62 C63 C64 C59 1.1(7) . . . . ?
C62 C63 C64 C68 -179.3(5) . . . . ?
C60 C59 C64 C63 -3.9(7) . . . . ?
N3 C59 C64 C63 171.3(4) . . . . ?
C60 C59 C64 C68 176.6(5) . . . . ?
N3 C59 C64 C68 -8.2(6) . . . . ?
C59 C60 C65 C67 116.4(5) . . . . ?
C61 C60 C65 C67 -62.9(6) . . . . ?
C59 C60 C65 C66 -120.3(5) . . . . ?
C61 C60 C65 C66 60.5(6) . . . . ?
C63 C64 C68 C69 -84.4(6) . . . . ?
C59 C64 C68 C69 95.1(6) . . . . ?
C63 C64 C68 C70 41.2(7) . . . . ?
C59 C64 C68 C70 -139.3(5) . . . . ?
C76 C71 C72 C73 0.0(7) . . . . ?
N4 C71 C72 C73 -179.3(4) . . . . ?
C76 C71 C72 C77 -178.3(5) . . . . ?
N4 C71 C72 C77 2.3(7) . . . . ?
C71 C72 C73 C74 0.0(7) . . . . ?
C77 C72 C73 C74 178.4(5) . . . . ?
C72 C73 C74 C75 0.6(8) . . . . ?
C73 C74 C75 C76 -1.2(8) . . . . ?
C74 C75 C76 C71 1.1(8) . . . . ?
C74 C75 C76 C80 179.6(5) . . . . ?
C72 C71 C76 C75 -0.5(7) . . . . ?
N4 C71 C76 C75 178.8(4) . . . . ?
C72 C71 C76 C80 -178.9(4) . . . . ?
N4 C71 C76 C80 0.4(7) . . . . ?
C73 C72 C77 C79 -50.2(7) . . . . ?
C71 C72 C77 C79 128.2(5) . . . . ?
C73 C72 C77 C78 72.4(6) . . . . ?
C71 C72 C77 C78 -109.2(6) . . . . ?
C75 C76 C80 C82 59.4(6) . . . . ?
C71 C76 C80 C82 -122.2(5) . . . . ?
C75 C76 C80 C81 -63.0(6) . . . . ?
C71 C76 C80 C81 115.4(5) . . . . ?
N3 C84 C85 C86 -8.6(8) . . . . ?
C83 C84 C85 C86 168.7(5) . . . . ?
C84 C85 C86 N4 13.3(8) . . . . ?
C84 C85 C86 C87 -164.9(5) . . . . ?
O5 C91 C92 C97 -126.9(4) . . . . ?
C98 C91 C92 C97 -5.0(5) . . . . ?
C104 C91 C92 C97 115.2(5) . . . . ?
O5 C91 C92 C93 50.2(7) . . . . ?
C98 C91 C92 C93 172.2(5) . . . . ?
C104 C91 C92 C93 -67.7(7) . . . . ?
C97 C92 C93 C94 -5.2(7) . . . . ?
C91 C92 C93 C94 177.9(5) . . . . ?
C92 C93 C94 C95 3.1(8) . . . . ?
C93 C94 C95 C96 0.7(8) . . . . ?
C94 C95 C96 C97 -2.4(8) . . . . ?
C95 C96 C97 C92 0.3(8) . . . . ?
C95 C96 C97 C99 176.4(5) . . . . ?
C93 C92 C97 C96 3.6(8) . . . . ?
C91 C92 C97 C96 -178.9(4) . . . . ?
C93 C92 C97 C99 -173.4(4) . . . . ?
C91 C92 C97 C99 4.1(6) . . . . ?
O5 C91 C98 C99 125.5(5) . . . . ?
C92 C91 C98 C99 4.2(5) . . . . ?
C104 C91 C98 C99 -118.0(5) . . . . ?
O5 C91 C98 C103 -49.2(7) . . . . ?
C92 C91 C98 C103 -170.5(5) . . . . ?
C104 C91 C98 C103 67.3(6) . . . . ?
C103 C98 C99 C97 172.9(5) . . . . ?
C91 C98 C99 C97 -2.1(6) . . . . ?
C103 C98 C99 C100 -1.8(8) . . . . ?
C91 C98 C99 C100 -176.7(5) . . . . ?
C96 C97 C99 C98 -177.8(5) . . . . ?
C92 C97 C99 C98 -1.3(6) . . . . ?
C96 C97 C99 C100 -4.0(10) . . . . ?
C92 C97 C99 C100 172.5(6) . . . . ?
C98 C99 C100 C101 0.4(9) . . . . ?
C97 C99 C100 C101 -173.0(6) . . . . ?
C99 C100 C101 C102 0.6(10) . . . . ?
C100 C101 C102 C103 -0.2(10) . . . . ?
C99 C98 C103 C102 2.2(8) . . . . ?
C91 C98 C103 C102 176.2(5) . . . . ?
C101 C102 C103 C98 -1.2(8) . . . . ?
O5 C91 C104 O6 32.4(5) . . . . ?
C92 C91 C104 O6 155.9(4) . . . . ?
C98 C91 C104 O6 -90.5(5) . . . . ?
O5 C91 C104 C111 160.0(4) . . . . ?
C92 C91 C104 C111 -76.6(6) . . . . ?
C98 C91 C104 C111 37.1(6) . . . . ?
O5 C91 C104 C105 -87.9(5) . . . . ?
C92 C91 C104 C105 35.6(6) . . . . ?
C98 C91 C104 C105 149.2(4) . . . . ?
O6 C104 C105 C110 135.1(4) . . . . ?
C111 C104 C105 C110 10.6(5) . . . . ?
C91 C104 C105 C110 -111.1(5) . . . . ?
O6 C104 C105 C106 -47.0(7) . . . . ?
C111 C104 C105 C106 -171.4(5) . . . . ?
C91 C104 C105 C106 66.9(6) . . . . ?
C110 C105 C106 C107 4.9(8) . . . . ?
C104 C105 C106 C107 -172.9(5) . . . . ?
C105 C106 C107 C108 -0.3(8) . . . . ?
C106 C107 C108 C109 -4.2(9) . . . . ?
C107 C108 C109 C110 4.2(9) . . . . ?
C106 C105 C110 C109 -4.9(8) . . . . ?
C104 C105 C110 C109 173.3(5) . . . . ?
C106 C105 C110 C112 172.6(5) . . . . ?
C104 C105 C110 C112 -9.2(6) . . . . ?
C108 C109 C110 C105 0.3(9) . . . . ?
C108 C109 C110 C112 -176.7(5) . . . . ?
O6 C104 C111 C112 -130.6(5) . . . . ?
C105 C104 C111 C112 -8.6(5) . . . . ?
C91 C104 C111 C112 109.2(5) . . . . ?
O6 C104 C111 C116 46.6(7) . . . . ?
C105 C104 C111 C116 168.5(5) . . . . ?
C91 C104 C111 C116 -73.6(7) . . . . ?
C116 C111 C112 C113 2.6(8) . . . . ?
C104 C111 C112 C113 -179.9(5) . . . . ?
C116 C111 C112 C110 -173.6(5) . . . . ?
C104 C111 C112 C110 3.9(6) . . . . ?
C105 C110 C112 C113 -172.5(6) . . . . ?
C109 C110 C112 C113 4.8(10) . . . . ?
C105 C110 C112 C111 3.5(6) . . . . ?
C109 C110 C112 C111 -179.2(5) . . . . ?
C111 C112 C113 C114 0.1(9) . . . . ?
C110 C112 C113 C114 175.5(6) . . . . ?
C112 C113 C114 C115 -3.1(9) . . . . ?
C113 C114 C115 C116 3.4(10) . . . . ?
C114 C115 C116 C111 -0.5(9) . . . . ?
C112 C111 C116 C115 -2.3(8) . . . . ?
C104 C111 C116 C115 -179.3(5) . . . . ?
C34 C33 O2 Ti1 90.8(4) . . . . ?
C40 C33 O2 Ti1 -152.5(3) . . . . ?
C46 C33 O2 Ti1 -29.3(4) . . . . ?
C53 C46 O3 Ti1 86.5(4) . . . . ?
C47 C46 O3 Ti1 -157.4(3) . . . . ?
C33 C46 O3 Ti1 -34.4(4) . . . . ?
C92 C91 O5 Ti2 -157.7(3) . . . . ?
C98 C91 O5 Ti2 88.3(4) . . . . ?
C104 C91 O5 Ti2 -33.2(5) . . . . ?
C111 C104 O6 Ti2 -151.3(3) . . . . ?
C105 C104 O6 Ti2 93.7(4) . . . . ?
C91 C104 O6 Ti2 -24.6(5) . . . . ?
C27 C26 N1 C1 160.9(4) . . . . ?
C25 C26 N1 C1 -17.9(6) . . . . ?
C27 C26 N1 Ti1 -34.0(5) . . . . ?
C25 C26 N1 Ti1 147.2(3) . . . . ?
C6 C1 N1 C26 94.0(5) . . . . ?
C2 C1 N1 C26 -83.0(5) . . . . ?
C6 C1 N1 Ti1 -68.1(5) . . . . ?
C2 C1 N1 Ti1 114.9(4) . . . . ?
C27 C28 N2 C13 -169.6(4) . . . . ?
C29 C28 N2 C13 8.0(6) . . . . ?
C27 C28 N2 Ti1 18.5(5) . . . . ?
C29 C28 N2 Ti1 -163.9(3) . . . . ?
C18 C13 N2 C28 83.6(5) . . . . ?
C14 C13 N2 C28 -97.5(5) . . . . ?
C18 C13 N2 Ti1 -105.4(4) . . . . ?
C14 C13 N2 Ti1 73.5(5) . . . . ?
C85 C84 N3 C59 161.2(5) . . . . ?
C83 C84 N3 C59 -16.0(6) . . . . ?
C85 C84 N3 Ti2 -31.0(6) . . . . ?
C83 C84 N3 Ti2 151.8(4) . . . . ?
C60 C59 N3 C84 93.6(5) . . . . ?
C64 C59 N3 C84 -81.7(5) . . . . ?
C60 C59 N3 Ti2 -72.1(5) . . . . ?
C64 C59 N3 Ti2 112.6(4) . . . . ?
C85 C86 N4 C71 -168.3(4) . . . . ?
C87 C86 N4 C71 9.8(6) . . . . ?
C85 C86 N4 Ti2 22.9(6) . . . . ?
C87 C86 N4 Ti2 -159.0(4) . . . . ?
C76 C71 N4 C86 -92.7(5) . . . . ?
C72 C71 N4 C86 86.6(5) . . . . ?
C76 C71 N4 Ti2 74.9(5) . . . . ?
C72 C71 N4 Ti2 -105.8(4) . . . . ?
Ti1 O1 Si1 C31 157.3(11) . . . . ?
Ti1 O1 Si1 C30 -77.2(12) . . . . ?
Ti1 O1 Si1 C32 40.7(12) . . . . ?
Ti2 O4 Si2 C89 5.0(13) . . . . ?
Ti2 O4 Si2 C90 123.0(12) . . . . ?
Ti2 O4 Si2 C88 -112.3(13) . . . . ?
Si1 O1 Ti1 O2 143.4(11) . . . . ?
Si1 O1 Ti1 O3 -129.4(11) . . . . ?
Si1 O1 Ti1 N1 45.7(12) . . . . ?
Si1 O1 Ti1 N2 -44.1(12) . . . . ?
C33 O2 Ti1 O1 125.2(3) . . . . ?
C33 O2 Ti1 O3 10.4(3) . . . . ?
C33 O2 Ti1 N1 -129.9(3) . . . . ?
C33 O2 Ti1 N2 -36.5(5) . . . . ?
C46 O3 Ti1 O1 -86.5(3) . . . . ?
C46 O3 Ti1 O2 16.9(3) . . . . ?
C46 O3 Ti1 N1 101.0(3) . . . . ?
C46 O3 Ti1 N2 179.2(3) . . . . ?
Si2 O4 Ti2 O6 97.0(12) . . . . ?
Si2 O4 Ti2 O5 -176.0(12) . . . . ?
Si2 O4 Ti2 N3 1.0(12) . . . . ?
Si2 O4 Ti2 N4 -89.1(12) . . . . ?
C104 O6 Ti2 O4 121.3(3) . . . . ?
C104 O6 Ti2 O5 7.2(3) . . . . ?
C104 O6 Ti2 N3 -136.9(3) . . . . ?
C104 O6 Ti2 N4 -45.8(5) . . . . ?
C91 O5 Ti2 O4 -87.2(3) . . . . ?
C91 O5 Ti2 O6 18.0(3) . . . . ?
C91 O5 Ti2 N3 97.7(4) . . . . ?
C91 O5 Ti2 N4 175.8(3) . . . . ?



# start Validation Reply Form
_vrf_PLAT026_3                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: The obtained crystals were of very poor quality. 
;
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.12
            Rint given   0.121
RESPONSE: The obtained crystals were of very poor quality. 
;
_vrf_PLAT020_3                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.121 Report
RESPONSE: The obtained crystals were of very poor quality. 
;
_vrf_PLAT084_3                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.28 Report
RESPONSE: The obtained crystals were of very poor quality. 
;
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note  
RESPONSE: Beamstop theta-min limit set too high
;
_vrf_FORMU01_3                   
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C63 H78 N2 O3 Si1 Ti1
            Atom count from _chemical_formula_moiety:C68 H90 N2 O3 Si1 Ti1
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four pentane molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_CELLZ_3                     
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four pentane molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_PLAT041_3                   
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four pentane molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_PLAT044_3                   
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.0857 Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four pentane molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_PLAT068_3                   
;
PROBLEM: eported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four pentane molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
# end Validation Reply Form
# END of CIF
