# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_4d
_database_code_depnum_ccdc_archive 'CCDC 2024962'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_date             2020-10-08T14:22:03-00:00
_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 Cl N2 O2 P2 Si Ti, C7 H8'
_chemical_formula_sum            'C57 H92 Cl N2 O2 P2 Si Ti'
_chemical_formula_weight         1010.7

#----------------------------------------------------------------------------#
#                   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                   9.9965(8)
_cell_length_b                   10.3489(8)
_cell_length_c                   28.541(3)
_cell_angle_alpha                100.401(7)
_cell_angle_beta                 93.628(9)
_cell_angle_gamma                96.455(6)
_cell_volume                     2875.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7560
_cell_measurement_theta_min      15.48
_cell_measurement_theta_max      57.88
_cell_measurement_wavelength     1.34143

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1094

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

_exptl_absorpt_coefficient_mu    1.754
_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.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.0343
_exptl_absorpt_correction_T_max  0.7574

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

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33
_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1216 frames, detector distance = 80 mm
;
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_unetI/netI     0.1891
_diffrn_reflns_number            24534
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         9.94
_diffrn_reflns_theta_max         52.497
_diffrn_reflns_theta_full        52.497
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             9670
_reflns_number_gt                4787
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9670
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.5
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   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 0.0148 0.007 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.361 1.4674 '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 0.1823(4) 0.2684(4) 0.31812(17) 0.0304(10) Uani 1 1 d . . . . .
C2 C 0.0651(4) 0.2504(4) 0.34123(18) 0.0370(11) Uani 1 1 d . . . . .
C3 C 0.0148(5) 0.1214(4) 0.3442(2) 0.0455(13) Uani 1 1 d . . . . .
H3 H -0.065732 0.105824 0.359356 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0803(5) 0.0152(4) 0.3252(2) 0.0455(13) Uani 1 1 d . . . . .
H4 H 0.044403 -0.072273 0.327352 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1950(5) 0.0361(4) 0.30380(19) 0.0411(12) Uani 1 1 d . . . . .
H5 H 0.239376 -0.037569 0.291306 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2507(4) 0.1632(4) 0.29943(17) 0.0346(11) Uani 1 1 d . . . . .
C7 C -0.0023(5) 0.3657(5) 0.3662(2) 0.0490(14) Uani 1 1 d . . . . .
H7 H 0.031931 0.446081 0.353507 0.059 Uiso 1 1 calc R U . . .
C8 C -0.1545(5) 0.3471(6) 0.3583(2) 0.0662(16) Uani 1 1 d . . . . .
H8A H -0.190956 0.268124 0.369999 0.099 Uiso 1 1 calc R U . . .
H8B H -0.181649 0.336264 0.324041 0.099 Uiso 1 1 calc R U . . .
H8C H -0.189847 0.424936 0.375630 0.099 Uiso 1 1 calc R U . . .
C9 C 0.0370(6) 0.3931(6) 0.4191(2) 0.0751(19) Uani 1 1 d . . . . .
H9A H -0.002901 0.470641 0.434343 0.113 Uiso 1 1 calc R U . . .
H9B H 0.135667 0.410432 0.424846 0.113 Uiso 1 1 calc R U . . .
H9C H 0.003960 0.316108 0.432595 0.113 Uiso 1 1 calc R U . . .
C10 C 0.3815(4) 0.1818(4) 0.27560(18) 0.0399(12) Uani 1 1 d . . . . .
H10 H 0.402782 0.278497 0.275442 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3721(5) 0.1094(5) 0.2244(2) 0.0533(14) Uani 1 1 d . . . . .
H11A H 0.355836 0.013790 0.223500 0.080 Uiso 1 1 calc R U . . .
H11B H 0.456924 0.130761 0.210439 0.080 Uiso 1 1 calc R U . . .
H11C H 0.297420 0.136685 0.206163 0.080 Uiso 1 1 calc R U . . .
C12 C 0.4989(5) 0.1410(5) 0.3049(2) 0.0528(14) Uani 1 1 d . . . . .
H12A H 0.503952 0.188733 0.338053 0.079 Uiso 1 1 calc R U . . .
H12B H 0.583957 0.162790 0.291106 0.079 Uiso 1 1 calc R U . . .
H12C H 0.483595 0.045443 0.304272 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3853(5) 0.4156(4) 0.38582(18) 0.0427(12) Uani 1 1 d . . . . .
H13A H 0.343826 0.324217 0.384078 0.064 Uiso 1 1 calc R U . . .
H13B H 0.368971 0.469653 0.416325 0.064 Uiso 1 1 calc R U . . .
H13C H 0.482825 0.416957 0.383489 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3242(4) 0.4708(4) 0.34515(17) 0.0310(10) Uani 1 1 d . . . . .
C15 C 0.3704(4) 0.6122(4) 0.33916(17) 0.0317(11) Uani 1 1 d . . . . .
H15 H 0.285015 0.648325 0.331003 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4352(4) 0.7071(4) 0.38447(17) 0.0322(11) Uani 1 1 d . . . . .
C17 C 0.3771(5) 0.8366(4) 0.39594(19) 0.0424(12) Uani 1 1 d . . . . .
H17A H 0.286101 0.820287 0.406282 0.064 Uiso 1 1 calc R U . . .
H17B H 0.372494 0.876643 0.367375 0.064 Uiso 1 1 calc R U . . .
H17C H 0.434991 0.896799 0.421604 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5854(5) 0.7437(4) 0.45543(18) 0.0357(11) Uani 1 1 d . . . . .
C19 C 0.7264(5) 0.7839(4) 0.46041(19) 0.0409(12) Uani 1 1 d . . . . .
C20 C 0.7867(5) 0.8391(4) 0.5052(2) 0.0469(13) Uani 1 1 d . . . . .
H20 H 0.881084 0.867832 0.508628 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7162(6) 0.8546(4) 0.5453(2) 0.0477(14) Uani 1 1 d . . . . .
H21 H 0.760876 0.892183 0.575898 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5787(5) 0.8141(4) 0.5399(2) 0.0469(13) Uani 1 1 d . . . . .
H22 H 0.528854 0.824549 0.567348 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5105(5) 0.7578(4) 0.49510(19) 0.0393(12) Uani 1 1 d . . . . .
C24 C 0.8040(5) 0.7686(4) 0.4162(2) 0.0466(13) Uani 1 1 d . . . . .
H24 H 0.765035 0.683381 0.394799 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7839(6) 0.8814(5) 0.3887(2) 0.0580(14) Uani 1 1 d . . . . .
H25A H 0.687142 0.887484 0.383440 0.087 Uiso 1 1 calc R U . . .
H25B H 0.822238 0.862899 0.357757 0.087 Uiso 1 1 calc R U . . .
H25C H 0.829501 0.965350 0.407356 0.087 Uiso 1 1 calc R U . . .
C26 C 0.9550(5) 0.7644(6) 0.4253(3) 0.0738(19) Uani 1 1 d . . . . .
H26A H 0.999296 0.853134 0.439956 0.111 Uiso 1 1 calc R U . . .
H26B H 0.992845 0.734753 0.394909 0.111 Uiso 1 1 calc R U . . .
H26C H 0.970019 0.702763 0.446835 0.111 Uiso 1 1 calc R U . . .
C27 C 0.3601(5) 0.7076(4) 0.49319(19) 0.0424(12) Uani 1 1 d . . . . .
H27 H 0.325353 0.678493 0.458833 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2803(6) 0.8197(5) 0.5156(2) 0.0588(15) Uani 1 1 d . . . . .
H28A H 0.306580 0.844160 0.550056 0.088 Uiso 1 1 calc R U . . .
H28B H 0.183206 0.788766 0.510395 0.088 Uiso 1 1 calc R U . . .
H28C H 0.300421 0.896958 0.500702 0.088 Uiso 1 1 calc R U . . .
C29 C 0.3334(5) 0.5896(5) 0.5181(2) 0.0522(14) Uani 1 1 d . . . . .
H29A H 0.384103 0.518662 0.504040 0.078 Uiso 1 1 calc R U . . .
H29B H 0.236560 0.557325 0.514006 0.078 Uiso 1 1 calc R U . . .
H29C H 0.362243 0.617046 0.552267 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4520(4) 0.6118(4) 0.29333(17) 0.0325(11) Uani 1 1 d . . . . .
C31 C 0.4799(4) 0.7536(4) 0.28446(17) 0.0333(11) Uani 1 1 d . . . . .
H31A H 0.393050 0.788504 0.279302 0.040 Uiso 1 1 calc R U . . .
H31B H 0.530988 0.810495 0.313075 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5598(5) 0.7598(4) 0.2414(2) 0.0453(13) Uani 1 1 d . . . . .
H32A H 0.505013 0.709926 0.212351 0.054 Uiso 1 1 calc R U . . .
H32B H 0.578943 0.853103 0.237668 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6914(5) 0.7027(5) 0.2463(2) 0.0447(12) Uani 1 1 d . . . . .
H33A H 0.750954 0.758286 0.273156 0.054 Uiso 1 1 calc R U . . .
H33B H 0.737923 0.702822 0.216647 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6654(5) 0.5611(4) 0.25521(19) 0.0435(12) Uani 1 1 d . . . . .
H34A H 0.616688 0.503439 0.226308 0.052 Uiso 1 1 calc R U . . .
H34B H 0.753038 0.528130 0.260975 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5831(4) 0.5522(4) 0.29770(18) 0.0376(12) Uani 1 1 d . . . . .
H35A H 0.562388 0.458125 0.300345 0.045 Uiso 1 1 calc R U . . .
H35B H 0.637467 0.599195 0.327318 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3326(5) 0.5135(5) 0.12588(19) 0.0448(12) Uani 1 1 d . . . . .
H36 H 0.380578 0.602286 0.141545 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3219(6) 0.5124(6) 0.0719(2) 0.0607(15) Uani 1 1 d . . . . .
H37A H 0.412364 0.531752 0.061487 0.091 Uiso 1 1 calc R U . . .
H37B H 0.266025 0.579799 0.064944 0.091 Uiso 1 1 calc R U . . .
H37C H 0.280407 0.424983 0.054687 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4219(5) 0.4111(5) 0.1382(2) 0.0560(15) Uani 1 1 d . . . . .
H38A H 0.381595 0.322322 0.122048 0.084 Uiso 1 1 calc R U . . .
H38B H 0.428963 0.415215 0.172891 0.084 Uiso 1 1 calc R U . . .
H38C H 0.512121 0.430466 0.127676 0.084 Uiso 1 1 calc R U . . .
C39 C 0.0804(5) 0.6264(4) 0.13205(19) 0.0421(12) Uani 1 1 d . . . . .
H39 H 0.066793 0.606160 0.096344 0.050 Uiso 1 1 calc R U . . .
C40 C -0.0559(5) 0.6320(5) 0.1518(2) 0.0505(14) Uani 1 1 d . . . . .
H40A H -0.043750 0.654002 0.186783 0.076 Uiso 1 1 calc R U . . .
H40B H -0.111001 0.545723 0.141745 0.076 Uiso 1 1 calc R U . . .
H40C H -0.101272 0.699958 0.139649 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1668(6) 0.7591(5) 0.1475(3) 0.076(2) Uani 1 1 d . . . . .
H41A H 0.118403 0.828721 0.137885 0.114 Uiso 1 1 calc R U . . .
H41B H 0.251894 0.757159 0.132307 0.114 Uiso 1 1 calc R U . . .
H41C H 0.185866 0.777468 0.182340 0.114 Uiso 1 1 calc R U . . .
C42 C -0.1428(6) 0.0912(5) 0.0454(2) 0.0597(15) Uani 1 1 d . . . . .
H42A H -0.190721 0.066429 0.013471 0.090 Uiso 1 1 calc R U . . .
H42B H -0.205919 0.076876 0.069468 0.090 Uiso 1 1 calc R U . . .
H42C H -0.069446 0.036737 0.047705 0.090 Uiso 1 1 calc R U . . .
C43 C -0.2122(6) 0.3729(6) 0.0590(2) 0.0695(17) Uani 1 1 d . . . . .
H43A H -0.272987 0.345398 0.029652 0.104 Uiso 1 1 calc R U . . .
H43B H -0.175348 0.466176 0.061966 0.104 Uiso 1 1 calc R U . . .
H43C H -0.262430 0.361844 0.086654 0.104 Uiso 1 1 calc R U . . .
C44 C 0.0216(7) 0.2969(6) 0.0039(2) 0.0717(17) Uani 1 1 d . . . . .
H44A H 0.097431 0.244435 0.001660 0.108 Uiso 1 1 calc R U . . .
H44B H 0.055850 0.391041 0.007651 0.108 Uiso 1 1 calc R U . . .
H44C H -0.039597 0.269873 -0.025360 0.108 Uiso 1 1 calc R U . . .
C45 C 0.0032(4) 0.2427(4) 0.17330(17) 0.0351(11) Uani 1 1 d . . . . .
C46 C -0.0036(5) 0.0922(4) 0.16735(19) 0.0426(12) Uani 1 1 d . . . . .
H46A H -0.059661 0.049931 0.137527 0.051 Uiso 1 1 calc R U . . .
H46B H 0.088485 0.066665 0.164451 0.051 Uiso 1 1 calc R U . . .
C47 C -0.0633(5) 0.0416(4) 0.2095(2) 0.0479(13) Uani 1 1 d . . . . .
H47A H -0.069020 -0.056210 0.203965 0.057 Uiso 1 1 calc R U . . .
H47B H -0.003414 0.077838 0.239044 0.057 Uiso 1 1 calc R U . . .
C48 C -0.2021(5) 0.0820(5) 0.2160(2) 0.0576(15) Uani 1 1 d . . . . .
H48A H -0.236620 0.052751 0.244649 0.069 Uiso 1 1 calc R U . . .
H48B H -0.264385 0.038069 0.187909 0.069 Uiso 1 1 calc R U . . .
C49 C -0.1985(5) 0.2321(5) 0.2218(2) 0.0492(13) Uani 1 1 d . . . . .
H49A H -0.291395 0.255787 0.224313 0.059 Uiso 1 1 calc R U . . .
H49B H -0.143570 0.275680 0.251755 0.059 Uiso 1 1 calc R U . . .
C50 C -0.1389(4) 0.2822(4) 0.17973(19) 0.0428(13) Uani 1 1 d . . . . .
H50A H -0.134384 0.379913 0.185079 0.051 Uiso 1 1 calc R U . . .
H50B H -0.198465 0.244999 0.150215 0.051 Uiso 1 1 calc R U . . .
C51 C 0.4604(6) 0.9158(5) 0.0766(2) 0.0568(15) Uani 1 1 d . . . . .
C52 C 0.4878(6) 0.8599(5) 0.0313(2) 0.0586(15) Uani 1 1 d . . . . .
H52 H 0.442933 0.884628 0.004527 0.070 Uiso 1 1 calc R U . . .
C53 C 0.5776(6) 0.7699(6) 0.0237(3) 0.0723(18) Uani 1 1 d . . . . .
H53 H 0.595119 0.732865 -0.007935 0.087 Uiso 1 1 calc R U . . .
C54 C 0.6423(7) 0.7335(7) 0.0622(3) 0.085(2) Uani 1 1 d . . . . .
H54 H 0.705190 0.670990 0.057306 0.102 Uiso 1 1 calc R U . . .
C55 C 0.6165(7) 0.7869(7) 0.1075(3) 0.083(2) Uani 1 1 d . . . . .
H55 H 0.660900 0.760849 0.134064 0.100 Uiso 1 1 calc R U . . .
C56 C 0.5270(6) 0.8780(6) 0.1150(2) 0.0646(16) Uani 1 1 d . . . . .
H56 H 0.510472 0.915410 0.146649 0.077 Uiso 1 1 calc R U . . .
C57 C 0.3621(7) 1.0164(6) 0.0851(3) 0.083(2) Uani 1 1 d . . . . .
H57A H 0.385028 1.072559 0.116775 0.124 Uiso 1 1 calc R U . . .
H57B H 0.270184 0.970505 0.083538 0.124 Uiso 1 1 calc R U . . .
H57C H 0.367144 1.071506 0.060583 0.124 Uiso 1 1 calc R U . . .
Cl1 Cl 0.04983(11) 0.62355(11) 0.27725(5) 0.0479(3) Uani 1 1 d . . . . .
N1 N 0.2345(3) 0.4027(3) 0.31376(14) 0.0319(9) Uani 1 1 d . . . . .
N2 N 0.5287(3) 0.6724(3) 0.41007(14) 0.0341(9) Uani 1 1 d . . . . .
O1 O 0.0909(3) 0.3047(3) 0.21432(12) 0.0389(8) Uani 1 1 d . . . . .
O2 O 0.3667(3) 0.5379(3) 0.25327(11) 0.0343(7) Uani 1 1 d . . . . .
P1 P 0.08490(12) 0.29373(11) 0.11938(5) 0.0384(3) Uani 1 1 d . . . . .
P2 P 0.16959(11) 0.49592(11) 0.15239(5) 0.0353(3) Uani 1 1 d . . . . .
Si1 Si -0.07135(14) 0.26918(13) 0.05626(5) 0.0478(4) Uani 1 1 d . . . . .
Ti1 Ti 0.18712(7) 0.46400(7) 0.24451(3) 0.0326(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 1.392(6) . ?
C1 C6 1.393(6) . ?
C1 N1 1.458(5) . ?
C2 C3 1.392(6) . ?
C2 C7 1.523(6) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(7) . ?
C7 C9 1.504(9) . ?
C7 C8 1.510(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.508(7) . ?
C10 C12 1.540(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.509(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.278(5) . ?
C14 C15 1.527(5) . ?
C15 C16 1.533(6) . ?
C15 C30 1.585(6) . ?
C15 H15 1.0000 . ?
C16 N2 1.273(5) . ?
C16 C17 1.510(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.391(7) . ?
C18 C19 1.415(6) . ?
C18 N2 1.418(6) . ?
C19 C20 1.373(7) . ?
C19 C24 1.517(7) . ?
C20 C21 1.377(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.528(7) . ?
C24 C26 1.522(7) . ?
C24 C25 1.543(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.528(6) . ?
C27 C28 1.548(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O2 1.426(5) . ?
C30 C35 1.517(6) . ?
C30 C31 1.532(5) . ?
C31 C32 1.513(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.510(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.519(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.533(6) . ?
C36 C37 1.537(8) . ?
C36 P2 1.844(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.510(7) . ?
C39 C41 1.514(7) . ?
C39 P2 1.856(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Si1 1.862(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si1 1.862(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si1 1.858(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O1 1.422(5) . ?
C45 C46 1.529(5) . ?
C45 C50 1.536(6) . ?
C45 P1 1.915(5) . ?
C46 C47 1.526(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.506(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.529(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.521(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.377(8) . ?
C51 C56 1.383(8) . ?
C51 C57 1.510(8) . ?
C52 C53 1.363(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Cl1 Ti1 2.3659(13) . ?
N1 Ti1 2.221(4) . ?
O1 Ti1 1.847(3) . ?
O2 Ti1 1.853(3) . ?
P1 P2 2.1844(16) . ?
P1 Si1 2.2670(18) . ?
P2 Ti1 2.7055(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 122.3(4) . . ?
C2 C1 N1 118.2(3) . . ?
C6 C1 N1 119.5(4) . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 C7 122.6(4) . . ?
C3 C2 C7 119.7(4) . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.2(4) . . ?
C1 C6 C10 122.9(4) . . ?
C5 C6 C10 119.9(4) . . ?
C9 C7 C8 108.5(5) . . ?
C9 C7 C2 110.5(4) . . ?
C8 C7 C2 114.6(4) . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C2 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 . . ?
C11 C10 C6 113.5(4) . . ?
C11 C10 C12 110.3(4) . . ?
C6 C10 C12 110.5(4) . . ?
C11 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
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 122.6(4) . . ?
N1 C14 C15 116.7(4) . . ?
C13 C14 C15 120.7(4) . . ?
C14 C15 C16 115.7(4) . . ?
C14 C15 C30 110.6(3) . . ?
C16 C15 C30 115.3(3) . . ?
C14 C15 H15 104.6 . . ?
C16 C15 H15 104.6 . . ?
C30 C15 H15 104.6 . . ?
N2 C16 C17 124.8(4) . . ?
N2 C16 C15 119.7(3) . . ?
C17 C16 C15 115.4(3) . . ?
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 120.7(5) . . ?
C23 C18 N2 121.7(4) . . ?
C19 C18 N2 117.0(5) . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 C24 122.6(5) . . ?
C18 C19 C24 119.0(4) . . ?
C19 C20 C21 122.7(5) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C22 118.3(5) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 118.1(5) . . ?
C18 C23 C27 123.8(4) . . ?
C22 C23 C27 118.0(5) . . ?
C19 C24 C26 115.3(5) . . ?
C19 C24 C25 110.3(4) . . ?
C26 C24 C25 108.4(4) . . ?
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 . . ?
C29 C27 C23 112.6(4) . . ?
C29 C27 C28 109.3(4) . . ?
C23 C27 C28 110.8(4) . . ?
C29 C27 H27 108.0 . . ?
C23 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
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 . . ?
O2 C30 C35 110.1(3) . . ?
O2 C30 C31 106.8(3) . . ?
C35 C30 C31 110.4(3) . . ?
O2 C30 C15 107.5(3) . . ?
C35 C30 C15 112.6(3) . . ?
C31 C30 C15 109.2(3) . . ?
C32 C31 C30 111.7(4) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.9(4) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 110.3(4) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 112.2(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 . . ?
C30 C35 C34 112.2(4) . . ?
C30 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C30 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C38 C36 C37 111.0(4) . . ?
C38 C36 P2 111.2(4) . . ?
C37 C36 P2 115.0(3) . . ?
C38 C36 H36 106.4 . . ?
C37 C36 H36 106.4 . . ?
P2 C36 H36 106.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 109.9(4) . . ?
C40 C39 P2 111.5(3) . . ?
C41 C39 P2 109.3(3) . . ?
C40 C39 H39 108.7 . . ?
C41 C39 H39 108.7 . . ?
P2 C39 H39 108.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 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 . . ?
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 . . ?
O1 C45 C46 109.8(3) . . ?
O1 C45 C50 109.2(4) . . ?
C46 C45 C50 109.1(4) . . ?
O1 C45 P1 106.3(3) . . ?
C46 C45 P1 107.6(3) . . ?
C50 C45 P1 114.7(3) . . ?
C47 C46 C45 111.8(4) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 110.8(4) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 110.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 111.2(4) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C45 111.1(4) . . ?
C49 C50 H50A 109.4 . . ?
C45 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C45 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C56 118.0(5) . . ?
C52 C51 C57 121.9(5) . . ?
C56 C51 C57 120.1(6) . . ?
C53 C52 C51 121.8(6) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 119.3(7) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 120.0(6) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.4(7) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 N1 C1 119.7(3) . . ?
C14 N1 Ti1 121.6(3) . . ?
C1 N1 Ti1 117.4(3) . . ?
C16 N2 C18 125.2(4) . . ?
C45 O1 Ti1 143.5(2) . . ?
C30 O2 Ti1 134.1(3) . . ?
C45 P1 P2 98.66(14) . . ?
C45 P1 Si1 110.51(14) . . ?
P2 P1 Si1 116.98(7) . . ?
C36 P2 C39 103.1(2) . . ?
C36 P2 P1 102.10(16) . . ?
C39 P2 P1 114.47(16) . . ?
C36 P2 Ti1 114.91(16) . . ?
C39 P2 Ti1 122.66(17) . . ?
P1 P2 Ti1 98.13(6) . . ?
C44 Si1 C43 107.4(3) . . ?
C44 Si1 C42 107.6(3) . . ?
C43 Si1 C42 109.2(3) . . ?
C44 Si1 P1 107.0(2) . . ?
C43 Si1 P1 120.4(2) . . ?
C42 Si1 P1 104.70(17) . . ?
O1 Ti1 O2 136.44(13) . . ?
O1 Ti1 N1 96.40(13) . . ?
O2 Ti1 N1 83.45(13) . . ?
O1 Ti1 Cl1 113.84(10) . . ?
O2 Ti1 Cl1 109.59(9) . . ?
N1 Ti1 Cl1 94.10(9) . . ?
O1 Ti1 P2 78.55(10) . . ?
O2 Ti1 P2 91.39(10) . . ?
N1 Ti1 P2 166.21(9) . . ?
Cl1 Ti1 P2 99.69(5) . . ?


# start Validation Reply Form
_vrf_PLAT910_4d                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).        106 Note
RESPONSE: Beamstop theta-min limit set too high
;
# end Validation Reply Form 
# END of CIF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 2024964'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_date             2020-09-28T13:16:29-00:00
_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  H70 Cl  N2  O  P2  Si1  Ti1, C7 H8'
_chemical_formula_sum            'C48 H78 Cl N2 O P2 Si Ti'
_chemical_formula_weight         872.5

#----------------------------------------------------------------------------#
#                   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                   10.3204(5)
_cell_length_b                   11.6903(7)
_cell_length_c                   21.9979(11)
_cell_angle_alpha                101.880(4)
_cell_angle_beta                 90.201(4)
_cell_angle_gamma                108.956(4)
_cell_volume                     2449.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8673
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.56
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             942

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

_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.932

#----------------------------------------------------------------------------#
#                   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      
; 207 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_number            18613
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.976
_reflns_Friedel_coverage         0
_reflns_number_total             10433
_reflns_number_gt                6869
_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   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.1613P)²+0.0597P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10433
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2452
_refine_ls_wR_factor_gt          0.2104
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   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 0.3386(4) 0.7224(3) 0.92210(17) 0.0286(8) Uani 1 1 d . . . . .
C2 C 0.2372(4) 0.7141(4) 0.96481(18) 0.0330(8) Uani 1 1 d . . . . .
C3 C 0.2634(4) 0.6913(4) 1.02299(19) 0.0390(9) Uani 1 1 d . . . . .
H3 H 0.195268 0.68452 1.05224 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3866(4) 0.6787(4) 1.0381(2) 0.0428(10) Uani 1 1 d . . . . .
H4 H 0.403121 0.662127 1.077384 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4861(4) 0.6901(4) 0.9960(2) 0.0388(9) Uani 1 1 d . . . . .
H5 H 0.571339 0.682213 1.00711 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4660(4) 0.7128(4) 0.93814(19) 0.0334(8) Uani 1 1 d . . . . .
C7 C 0.1011(4) 0.7288(4) 0.94983(19) 0.0360(9) Uani 1 1 d . . . . .
H7 H 0.105125 0.754107 0.908961 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0164(4) 0.6052(4) 0.9433(2) 0.0443(11) Uani 1 1 d . . . . .
H8A H -0.101169 0.612988 0.927347 0.066 Uiso 1 1 calc R U . . .
H8B H -0.029477 0.583472 0.984086 0.066 Uiso 1 1 calc R U . . .
H8C H 0.006523 0.540088 0.914248 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0720(5) 0.8296(5) 0.9993(2) 0.0502(12) Uani 1 1 d . . . . .
H9A H -0.013032 0.841092 0.986292 0.075 Uiso 1 1 calc R U . . .
H9B H 0.148469 0.907736 1.003733 0.075 Uiso 1 1 calc R U . . .
H9C H 0.06212 0.804303 1.039264 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5817(4) 0.7287(4) 0.8947(2) 0.0415(10) Uani 1 1 d . . . . .
H10 H 0.549416 0.746874 0.855973 0.05 Uiso 1 1 calc R U . . .
C11 C 0.6227(5) 0.6156(5) 0.8763(3) 0.0627(15) Uani 1 1 d . . . . .
H11A H 0.702858 0.633617 0.851644 0.094 Uiso 1 1 calc R U . . .
H11B H 0.546259 0.54795 0.851391 0.094 Uiso 1 1 calc R U . . .
H11C H 0.645696 0.590961 0.913794 0.094 Uiso 1 1 calc R U . . .
C12 C 0.7093(6) 0.8387(5) 0.9246(4) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.683199 0.912848 0.938412 0.118 Uiso 1 1 calc R U . . .
H12B H 0.778054 0.853841 0.893879 0.118 Uiso 1 1 calc R U . . .
H12C H 0.748098 0.819561 0.960392 0.118 Uiso 1 1 calc R U . . .
C13 C 0.2913(4) 0.6078(4) 0.66195(17) 0.0301(8) Uani 1 1 d . . . . .
C14 C 0.3844(4) 0.5430(4) 0.64735(19) 0.0340(9) Uani 1 1 d . . . . .
C15 C 0.3800(4) 0.4776(4) 0.5863(2) 0.0390(9) Uani 1 1 d . . . . .
H15 H 0.442987 0.434102 0.575696 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2852(4) 0.4751(4) 0.54071(19) 0.0391(9) Uani 1 1 d . . . . .
H16 H 0.28369 0.430403 0.499285 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1935(4) 0.5374(4) 0.55568(18) 0.0381(9) Uani 1 1 d . . . . .
H17 H 0.128184 0.534028 0.52425 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1937(4) 0.6058(4) 0.61603(18) 0.0331(8) Uani 1 1 d . . . . .
C19 C 0.4873(4) 0.5432(4) 0.6968(2) 0.0370(9) Uani 1 1 d . . . . .
H19 H 0.439756 0.538924 0.736225 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5375(5) 0.4315(4) 0.6816(2) 0.0465(11) Uani 1 1 d . . . . .
H20A H 0.588635 0.427964 0.71836 0.07 Uiso 1 1 calc R U . . .
H20B H 0.597703 0.439899 0.6472 0.07 Uiso 1 1 calc R U . . .
H20C H 0.458446 0.355264 0.669338 0.07 Uiso 1 1 calc R U . . .
C21 C 0.6112(5) 0.6634(5) 0.7099(3) 0.0515(12) Uani 1 1 d . . . . .
H21A H 0.679414 0.656789 0.738878 0.077 Uiso 1 1 calc R U . . .
H21B H 0.580931 0.733314 0.728368 0.077 Uiso 1 1 calc R U . . .
H21C H 0.65243 0.676961 0.6708 0.077 Uiso 1 1 calc R U . . .
C22 C 0.0914(4) 0.6749(4) 0.62785(18) 0.0359(9) Uani 1 1 d . . . . .
H22 H 0.116892 0.730601 0.670245 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0551(4) 0.5886(4) 0.6273(2) 0.0408(10) Uani 1 1 d . . . . .
H23A H -0.116097 0.637648 0.637762 0.061 Uiso 1 1 calc R U . . .
H23B H -0.059481 0.537699 0.658011 0.061 Uiso 1 1 calc R U . . .
H23C H -0.084117 0.53467 0.585746 0.061 Uiso 1 1 calc R U . . .
C24 C 0.0984(5) 0.7569(5) 0.5807(2) 0.0464(11) Uani 1 1 d . . . . .
H24A H 0.041598 0.809295 0.593258 0.07 Uiso 1 1 calc R U . . .
H24B H 0.064331 0.704282 0.539277 0.07 Uiso 1 1 calc R U . . .
H24C H 0.193859 0.809381 0.579665 0.07 Uiso 1 1 calc R U . . .
C25 C 0.4152(5) 0.9640(4) 0.9076(2) 0.0405(10) Uani 1 1 d . . . . .
H25A H 0.438136 1.041684 0.893278 0.061 Uiso 1 1 calc R U . . .
H25B H 0.497175 0.96011 0.92854 0.061 Uiso 1 1 calc R U . . .
H25C H 0.343278 0.960337 0.936901 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3640(4) 0.8554(3) 0.85235(18) 0.0313(8) Uani 1 1 d . . . . .
C27 C 0.3786(4) 0.8832(4) 0.79288(18) 0.0339(9) Uani 1 1 d . . . . .
H27 H 0.405034 0.968654 0.79221 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3594(4) 0.8022(4) 0.73490(19) 0.0325(8) Uani 1 1 d . . . . .
C29 C 0.4170(4) 0.8630(4) 0.6819(2) 0.0394(9) Uani 1 1 d . . . . .
H29A H 0.474425 0.949135 0.698792 0.059 Uiso 1 1 calc R U . . .
H29B H 0.341275 0.86111 0.654338 0.059 Uiso 1 1 calc R U . . .
H29C H 0.472631 0.818003 0.658377 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2256(4) 0.3642(4) 0.83832(19) 0.0333(8) Uani 1 1 d . . . . .
C31 C 0.3307(4) 0.3083(4) 0.8085(2) 0.0429(10) Uani 1 1 d . . . . .
H31A H 0.314574 0.226995 0.818258 0.064 Uiso 1 1 calc R U . . .
H31B H 0.423512 0.363163 0.824734 0.064 Uiso 1 1 calc R U . . .
H31C H 0.321637 0.298947 0.763182 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2432(4) 0.3866(4) 0.9094(2) 0.0391(9) Uani 1 1 d . . . . .
H32A H 0.224068 0.307041 0.921631 0.059 Uiso 1 1 calc R U . . .
H32B H 0.179173 0.427514 0.927983 0.059 Uiso 1 1 calc R U . . .
H32C H 0.337684 0.439455 0.923987 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1133(8) 0.0025(6) 0.7241(3) 0.078(2) Uani 1 1 d . . . . .
H33A H 0.204969 0.063082 0.724208 0.117 Uiso 1 1 calc R U . . .
H33B H 0.060302 -0.009163 0.684903 0.117 Uiso 1 1 calc R U . . .
H33C H 0.121964 -0.076768 0.728035 0.117 Uiso 1 1 calc R U . . .
C35 C -0.1608(7) -0.0347(5) 0.7773(4) 0.088(2) Uani 1 1 d . . . . .
H35A H -0.212772 -0.000279 0.808869 0.131 Uiso 1 1 calc R U . . .
H35B H -0.172047 -0.12006 0.779855 0.131 Uiso 1 1 calc R U . . .
H35C H -0.195221 -0.034153 0.735782 0.131 Uiso 1 1 calc R U . . .
C36 C 0.0924(5) 0.0294(4) 0.8623(2) 0.0414(10) Uani 1 1 d . . . . .
H36A H 0.190155 0.078638 0.870783 0.062 Uiso 1 1 calc R U . . .
H36B H 0.081354 -0.058905 0.855715 0.062 Uiso 1 1 calc R U . . .
H36C H 0.042156 0.052214 0.897938 0.062 Uiso 1 1 calc R U . . .
C37 C -0.1955(4) 0.3167(4) 0.7425(2) 0.0379(9) Uani 1 1 d . . . . .
H37 H -0.218516 0.362688 0.712728 0.045 Uiso 1 1 calc R U . . .
C38 C -0.2942(5) 0.1825(4) 0.7232(3) 0.0509(12) Uani 1 1 d . . . . .
H38A H -0.276654 0.145007 0.681359 0.076 Uiso 1 1 calc R U . . .
H38B H -0.389259 0.182237 0.723275 0.076 Uiso 1 1 calc R U . . .
H38C H -0.279576 0.134854 0.752821 0.076 Uiso 1 1 calc R U . . .
C39 C -0.2279(4) 0.3756(4) 0.80715(19) 0.0393(9) Uani 1 1 d . . . . .
H39A H -0.175951 0.464572 0.817047 0.059 Uiso 1 1 calc R U . . .
H39B H -0.201935 0.336605 0.83843 0.059 Uiso 1 1 calc R U . . .
H39C H -0.326484 0.363176 0.807221 0.059 Uiso 1 1 calc R U . . .
C40 C -0.0056(5) 0.2353(4) 0.66222(19) 0.0397(9) Uani 1 1 d . . . . .
H40 H -0.06007 0.148071 0.663923 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1407(5) 0.2422(5) 0.6492(2) 0.0495(11) Uani 1 1 d . . . . .
H41A H 0.183318 0.222786 0.683843 0.074 Uiso 1 1 calc R U . . .
H41B H 0.193441 0.325935 0.644529 0.074 Uiso 1 1 calc R U . . .
H41C H 0.139959 0.182252 0.610638 0.074 Uiso 1 1 calc R U . . .
C42 C -0.0690(6) 0.2711(5) 0.6084(2) 0.0510(12) Uani 1 1 d . . . . .
H42A H -0.162788 0.269032 0.616894 0.076 Uiso 1 1 calc R U . . .
H42B H -0.071054 0.21222 0.56934 0.076 Uiso 1 1 calc R U . . .
H42C H -0.013361 0.354846 0.604894 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00401(9) 0.66328(9) 0.78783(4) 0.0339(2) Uani 1 1 d . . . . .
N1 N 0.3135(3) 0.7407(3) 0.86076(14) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.2980(3) 0.6783(3) 0.72517(14) 0.0292(7) Uani 1 1 d . . . . .
O1 O 0.2448(3) 0.4784(2) 0.82143(13) 0.0340(6) Uani 1 1 d . . . . .
P1 P 0.03645(10) 0.26282(9) 0.81546(5) 0.0302(2) Uani 1 1 d . . . . .
P2 P -0.00828(10) 0.33912(9) 0.73847(5) 0.0298(2) Uani 1 1 d . . . . .
Si1 Si 0.02311(14) 0.06020(11) 0.79100(6) 0.0453(3) Uani 1 1 d . . . . .
Ti1 Ti 0.18761(6) 0.58920(6) 0.79101(3) 0.02694(19) Uani 1 1 d . . . . .
C43 C 0.6284(7) 0.8913(7) 0.4722(3) 0.058(3) Uani 0.599(9) 1 d G . P A 1
C44 C 0.5500(5) 0.8015(6) 0.5022(3) 0.059(3) Uani 0.599(9) 1 d G . P A 1
H44 H 0.456375 0.757345 0.488228 0.071 Uiso 0.599(9) 1 calc R U P A 1
C45 C 0.6084(7) 0.7762(6) 0.5527(3) 0.056(3) Uani 0.599(9) 1 d G . P A 1
H45 H 0.554801 0.714872 0.573279 0.067 Uiso 0.599(9) 1 calc R U P A 1
C46 C 0.7454(7) 0.8408(7) 0.5732(3) 0.058(4) Uani 0.599(9) 1 d G . P A 1
H46 H 0.785318 0.823562 0.607729 0.07 Uiso 0.599(9) 1 calc R U P A 1
C47 C 0.8238(5) 0.9306(6) 0.5431(3) 0.048(2) Uani 0.599(9) 1 d G . P A 1
H47 H 0.917411 0.974725 0.55713 0.058 Uiso 0.599(9) 1 calc R U P A 1
C48 C 0.7654(7) 0.9558(6) 0.4926(3) 0.056(3) Uani 0.599(9) 1 d G . P A 1
H48 H 0.818987 1.0172 0.47208 0.067 Uiso 0.599(9) 1 calc R U P A 1
C49 C 0.5622(16) 0.9142(14) 0.4240(8) 0.083(4) Uani 0.599(9) 1 d . . P A 1
H49A H 0.62523 0.978767 0.405777 0.125 Uiso 0.599(9) 1 d R U P A 1
H49B H 0.530934 0.835987 0.392797 0.125 Uiso 0.599(9) 1 d R U P A 1
H49C H 0.482842 0.93873 0.437522 0.125 Uiso 0.599(9) 1 d R U P A 1
C43A C 0.6806(11) 0.8661(11) 0.5220(5) 0.068(5) Uani 0.401(9) 1 d G . P A 2
C44A C 0.7003(10) 0.9436(11) 0.4802(6) 0.059(5) Uani 0.401(9) 1 d G . P A 2
H44A H 0.788652 1.001565 0.478397 0.071 Uiso 0.401(9) 1 calc R U P A 2
C45A C 0.5906(14) 0.9361(12) 0.4409(6) 0.28(4) Uani 0.401(9) 1 d G . P A 2
H45A H 0.604043 0.989051 0.412329 0.336 Uiso 0.401(9) 1 calc R U P A 2
C46A C 0.4613(11) 0.8513(12) 0.4435(6) 0.085(6) Uani 0.401(9) 1 d G . P A 2
H46A H 0.386353 0.846173 0.41667 0.101 Uiso 0.401(9) 1 calc R U P A 2
C47A C 0.4417(9) 0.7738(9) 0.4853(6) 0.067(5) Uani 0.401(9) 1 d G . P A 2
H47A H 0.353272 0.715808 0.487078 0.081 Uiso 0.401(9) 1 calc R U P A 2
C48A C 0.5513(14) 0.7812(10) 0.5246(5) 0.068(6) Uani 0.401(9) 1 d G . P A 2
H48A H 0.537881 0.72832 0.553147 0.082 Uiso 0.401(9) 1 calc R U P A 2
C49A C 0.787(3) 0.875(2) 0.5629(13) 0.117(11) Uani 0.401(9) 1 d . . P A 2
H49D H 0.753684 0.810729 0.587087 0.176 Uiso 0.401(9) 1 d R U P A 2
H49E H 0.865242 0.8624 0.540321 0.176 Uiso 0.401(9) 1 d R U P A 2
H49F H 0.81723 0.956723 0.591105 0.176 Uiso 0.401(9) 1 d 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 C2 1.402(5) . ?
C1 C6 1.406(5) . ?
C1 N1 1.444(5) . ?
C2 C3 1.402(6) . ?
C2 C7 1.513(5) . ?
C3 C4 1.374(6) . ?
C3 H3 0.95 . ?
C4 C5 1.379(6) . ?
C4 H4 0.95 . ?
C5 C6 1.380(6) . ?
C5 H5 0.95 . ?
C6 C10 1.520(6) . ?
C7 C8 1.534(6) . ?
C7 C9 1.539(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 C11 1.495(7) . ?
C10 C12 1.538(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 1.405(5) . ?
C13 C18 1.416(5) . ?
C13 N2 1.452(5) . ?
C14 C15 1.395(6) . ?
C14 C19 1.517(6) . ?
C15 C16 1.388(6) . ?
C15 H15 0.95 . ?
C16 C17 1.373(6) . ?
C16 H16 0.95 . ?
C17 C18 1.402(5) . ?
C17 H17 0.95 . ?
C18 C22 1.517(6) . ?
C19 C20 1.531(6) . ?
C19 C21 1.536(6) . ?
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(6) . ?
C22 C24 1.537(6) . ?
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 1.514(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.324(5) . ?
C26 C27 1.408(5) . ?
C27 C28 1.393(6) . ?
C27 H27 0.95 . ?
C28 N2 1.349(5) . ?
C28 C29 1.512(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O1 1.411(5) . ?
C30 C31 1.524(6) . ?
C30 C32 1.531(6) . ?
C30 P1 1.927(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 Si1 1.870(6) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C35 Si1 1.848(6) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 Si1 1.870(4) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C39 1.536(6) . ?
C37 C38 1.537(6) . ?
C37 P2 1.869(4) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.518(6) . ?
C40 C42 1.543(6) . ?
C40 P2 1.863(4) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
Cl1 Ti1 2.3314(11) . ?
N1 Ti1 2.134(3) . ?
N2 Ti1 2.084(3) . ?
O1 Ti1 1.823(3) . ?
P1 P2 2.1820(14) . ?
P1 Si1 2.2765(16) . ?
P2 Ti1 2.9534(12) . ?
C43 C49 1.376(17) . ?
C43 C44 1.39 . ?
C43 C48 1.39 . ?
C44 C45 1.39 . ?
C44 H44 0.95 . ?
C45 C46 1.39 . ?
C45 H45 0.95 . ?
C46 C47 1.39 . ?
C46 H46 0.95 . ?
C47 C48 1.39 . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C43A C49A 1.39(2) . ?
C43A C44A 1.39 . ?
C43A C48A 1.39 . ?
C44A C45A 1.39 . ?
C44A H44A 0.95 . ?
C45A C46A 1.39 . ?
C45A H45A 0.95 . ?
C46A C47A 1.39 . ?
C46A H46A 0.95 . ?
C47A C48A 1.39 . ?
C47A H47A 0.95 . ?
C48A H48A 0.95 . ?
C49A H49D 0.98 . ?
C49A H49E 0.98 . ?
C49A H49F 0.98 . ?

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 120.6(4) . . ?
C2 C1 N1 120.5(3) . . ?
C6 C1 N1 118.9(3) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 C7 121.9(4) . . ?
C3 C2 C7 119.4(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C10 119.5(4) . . ?
C1 C6 C10 122.4(4) . . ?
C2 C7 C8 110.6(4) . . ?
C2 C7 C9 111.9(3) . . ?
C8 C7 C9 110.1(4) . . ?
C2 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
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 113.1(4) . . ?
C11 C10 C12 108.6(4) . . ?
C6 C10 C12 110.9(4) . . ?
C11 C10 H10 108 . . ?
C6 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 121.0(3) . . ?
C14 C13 N2 118.6(3) . . ?
C18 C13 N2 120.4(3) . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 C19 120.4(4) . . ?
C13 C14 C19 121.0(3) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.8(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 117.7(4) . . ?
C17 C18 C22 118.2(4) . . ?
C13 C18 C22 124.1(3) . . ?
C14 C19 C20 113.5(4) . . ?
C14 C19 C21 111.8(4) . . ?
C20 C19 C21 109.6(3) . . ?
C14 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
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 112.6(4) . . ?
C18 C22 C24 111.5(3) . . ?
C23 C22 C24 109.7(3) . . ?
C18 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
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 122.8(4) . . ?
N1 C26 C25 120.5(4) . . ?
C27 C26 C25 116.6(3) . . ?
C28 C27 C26 128.8(4) . . ?
C28 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
N2 C28 C27 124.2(4) . . ?
N2 C28 C29 120.9(4) . . ?
C27 C28 C29 114.9(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 . . ?
O1 C30 C31 109.3(3) . . ?
O1 C30 C32 109.0(3) . . ?
C31 C30 C32 110.4(3) . . ?
O1 C30 P1 107.4(2) . . ?
C31 C30 P1 115.0(3) . . ?
C32 C30 P1 105.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.8(4) . . ?
C39 C37 P2 111.9(3) . . ?
C38 C37 P2 116.3(3) . . ?
C39 C37 H37 106.4 . . ?
C38 C37 H37 106.4 . . ?
P2 C37 H37 106.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 108.7(4) . . ?
C41 C40 P2 110.4(3) . . ?
C42 C40 P2 111.2(3) . . ?
C41 C40 H40 108.8 . . ?
C42 C40 H40 108.8 . . ?
P2 C40 H40 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 N1 C1 116.8(3) . . ?
C26 N1 Ti1 123.1(3) . . ?
C1 N1 Ti1 119.9(2) . . ?
C28 N2 C13 116.7(3) . . ?
C28 N2 Ti1 123.7(3) . . ?
C13 N2 Ti1 118.9(2) . . ?
C30 O1 Ti1 154.2(2) . . ?
C30 P1 P2 100.27(13) . . ?
C30 P1 Si1 108.77(13) . . ?
P2 P1 Si1 116.06(6) . . ?
C40 P2 C37 102.0(2) . . ?
C40 P2 P1 110.70(15) . . ?
C37 P2 P1 102.91(14) . . ?
C40 P2 Ti1 127.51(15) . . ?
C37 P2 Ti1 117.48(14) . . ?
P1 P2 Ti1 93.47(4) . . ?
C35 Si1 C36 107.7(3) . . ?
C35 Si1 C33 107.5(4) . . ?
C36 Si1 C33 107.1(2) . . ?
C35 Si1 P1 107.5(2) . . ?
C36 Si1 P1 105.99(15) . . ?
C33 Si1 P1 120.4(2) . . ?
O1 Ti1 N2 119.95(13) . . ?
O1 Ti1 N1 91.98(12) . . ?
N2 Ti1 N1 87.32(12) . . ?
O1 Ti1 Cl1 142.74(10) . . ?
N2 Ti1 Cl1 96.74(9) . . ?
N1 Ti1 Cl1 96.33(9) . . ?
O1 Ti1 P2 72.36(9) . . ?
N2 Ti1 P2 114.36(9) . . ?
N1 Ti1 P2 157.48(9) . . ?
Cl1 Ti1 P2 87.46(4) . . ?
C49 C43 C44 116.7(8) . . ?
C49 C43 C48 123.3(8) . . ?
C44 C43 C48 120 . . ?
C45 C44 C43 120 . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C44 C45 C46 120 . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C47 C46 C45 120 . . ?
C47 C46 H46 120 . . ?
C45 C46 H46 120 . . ?
C48 C47 C46 120 . . ?
C48 C47 H47 120 . . ?
C46 C47 H47 120 . . ?
C47 C48 C43 120 . . ?
C47 C48 H48 120 . . ?
C43 C48 H48 120 . . ?
C43 C49 H49A 110.9 . . ?
C43 C49 H49B 105.6 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 111.8 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49A C43A C44A 120.9(17) . . ?
C49A C43A C48A 119.0(17) . . ?
C44A C43A C48A 120 . . ?
C45A C44A C43A 120 . . ?
C45A C44A H44A 120 . . ?
C43A C44A H44A 120 . . ?
C44A C45A C46A 120 . . ?
C44A C45A H45A 120 . . ?
C46A C45A H45A 120 . . ?
C45A C46A C47A 120 . . ?
C45A C46A H46A 120 . . ?
C47A C46A H46A 120 . . ?
C48A C47A C46A 120 . . ?
C48A C47A H47A 120 . . ?
C46A C47A H47A 120 . . ?
C47A C48A C43A 120 . . ?
C47A C48A H48A 120 . . ?
C43A C48A H48A 120 . . ?
C43A C49A H49D 108.3 . . ?
C43A C49A H49E 110.9 . . ?
H49D C49A H49E 109.5 . . ?
C43A C49A H49F 109.2 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

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 -2.4(6) . . . . ?
N1 C1 C2 C3 177.5(4) . . . . ?
C6 C1 C2 C7 177.7(4) . . . . ?
N1 C1 C2 C7 -2.5(6) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C7 C2 C3 C4 -179.4(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 C10 177.9(4) . . . . ?
C2 C1 C6 C5 2.5(6) . . . . ?
N1 C1 C6 C5 -177.4(4) . . . . ?
C2 C1 C6 C10 -176.4(4) . . . . ?
N1 C1 C6 C10 3.8(6) . . . . ?
C1 C2 C7 C8 111.4(4) . . . . ?
C3 C2 C7 C8 -68.5(5) . . . . ?
C1 C2 C7 C9 -125.5(4) . . . . ?
C3 C2 C7 C9 54.6(6) . . . . ?
C5 C6 C10 C11 62.3(6) . . . . ?
C1 C6 C10 C11 -118.9(5) . . . . ?
C5 C6 C10 C12 -60.0(6) . . . . ?
C1 C6 C10 C12 118.8(5) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
N2 C13 C14 C15 -178.5(4) . . . . ?
C18 C13 C14 C19 -178.9(4) . . . . ?
N2 C13 C14 C19 1.9(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C19 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C13 -0.7(6) . . . . ?
C16 C17 C18 C22 178.2(4) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
N2 C13 C18 C17 179.2(4) . . . . ?
C14 C13 C18 C22 -178.9(4) . . . . ?
N2 C13 C18 C22 0.4(6) . . . . ?
C15 C14 C19 C20 -23.2(5) . . . . ?
C13 C14 C19 C20 156.4(4) . . . . ?
C15 C14 C19 C21 101.4(5) . . . . ?
C13 C14 C19 C21 -79.0(5) . . . . ?
C17 C18 C22 C23 72.1(5) . . . . ?
C13 C18 C22 C23 -109.1(4) . . . . ?
C17 C18 C22 C24 -51.8(5) . . . . ?
C13 C18 C22 C24 127.0(4) . . . . ?
N1 C26 C27 C28 -7.5(7) . . . . ?
C25 C26 C27 C28 169.8(4) . . . . ?
C26 C27 C28 N2 12.9(7) . . . . ?
C26 C27 C28 C29 -165.5(4) . . . . ?
C27 C26 N1 C1 163.5(3) . . . . ?
C25 C26 N1 C1 -13.8(5) . . . . ?
C27 C26 N1 Ti1 -21.2(5) . . . . ?
C25 C26 N1 Ti1 161.6(3) . . . . ?
C2 C1 N1 C26 98.8(4) . . . . ?
C6 C1 N1 C26 -81.4(5) . . . . ?
C2 C1 N1 Ti1 -76.7(4) . . . . ?
C6 C1 N1 Ti1 103.1(4) . . . . ?
C27 C28 N2 C13 -177.9(3) . . . . ?
C29 C28 N2 C13 0.4(5) . . . . ?
C27 C28 N2 Ti1 12.2(5) . . . . ?
C29 C28 N2 Ti1 -169.5(3) . . . . ?
C14 C13 N2 C28 102.2(4) . . . . ?
C18 C13 N2 C28 -77.1(5) . . . . ?
C14 C13 N2 Ti1 -87.4(4) . . . . ?
C18 C13 N2 Ti1 93.3(4) . . . . ?
C31 C30 O1 Ti1 128.8(5) . . . . ?
C32 C30 O1 Ti1 -110.5(6) . . . . ?
P1 C30 O1 Ti1 3.5(7) . . . . ?
C41 C40 P2 C37 178.8(3) . . . . ?
C42 C40 P2 C37 58.0(4) . . . . ?
C41 C40 P2 P1 -72.3(3) . . . . ?
C42 C40 P2 P1 166.9(3) . . . . ?
C41 C40 P2 Ti1 39.5(4) . . . . ?
C42 C40 P2 Ti1 -81.3(4) . . . . ?
C39 C37 P2 C40 169.7(3) . . . . ?
C38 C37 P2 C40 43.9(4) . . . . ?
C39 C37 P2 P1 55.0(3) . . . . ?
C38 C37 P2 P1 -70.9(4) . . . . ?
C39 C37 P2 Ti1 -46.0(3) . . . . ?
C38 C37 P2 Ti1 -171.8(3) . . . . ?
C30 O1 Ti1 N2 -132.6(6) . . . . ?
C30 O1 Ti1 N1 139.3(6) . . . . ?
C30 O1 Ti1 Cl1 36.2(7) . . . . ?
C30 O1 Ti1 P2 -24.2(6) . . . . ?
C49 C43 C44 C45 -177.7(9) . . . . ?
C48 C43 C44 C45 0 . . . . ?
C43 C44 C45 C46 0 . . . . ?
C44 C45 C46 C47 0 . . . . ?
C45 C46 C47 C48 0 . . . . ?
C46 C47 C48 C43 0 . . . . ?
C49 C43 C48 C47 177.6(10) . . . . ?
C44 C43 C48 C47 0 . . . . ?
C49A C43A C44A C45A -177.9(18) . . . . ?
C48A C43A C44A C45A 0 . . . . ?
C43A C44A C45A C46A 0 . . . . ?
C44A C45A C46A C47A 0 . . . . ?
C45A C46A C47A C48A 0 . . . . ?
C46A C47A C48A C43A 0 . . . . ?
C49A C43A C48A C47A 177.9(17) . . . . ?
C44A C43A C48A C47A 0 . . . . ?



# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2024963'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_date             2020-09-28T12:21:13-00:00
_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  H70  Cl1  N2  O1  P2  Si1  Ti1, 0.5(C7 H8)'
_chemical_formula_sum            'C44.50 H74 Cl N2 O P2 Si Ti'
_chemical_formula_weight         826.43

#----------------------------------------------------------------------------#
#                   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                   9.5032(4)
_cell_length_b                   11.8444(5)
_cell_length_c                   22.1430(10)
_cell_angle_alpha                100.092(3)
_cell_angle_beta                 90.957(3)
_cell_angle_gamma                106.801(3)
_cell_volume                     2343.10(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10014
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892

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

_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.957

#----------------------------------------------------------------------------#
#                   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      
; 213 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_number            20522
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.678
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_coverage         0
_reflns_number_total             11068
_reflns_number_gt                7330
_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)+(0.1017P)²+5.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11068
_refine_ls_number_parameters     449
_refine_ls_number_restraints     10
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2194
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.1

#----------------------------------------------------------------------------#
#                   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 0.1950(3) 0.1224(2) 0.62080(12) 0.0280(8) Uani 1 1 d G . . . .
C2 C 0.0976(3) 0.0084(2) 0.61836(12) 0.0323(9) Uani 1 1 d G . . . .
C3 C 0.1155(4) -0.08891(19) 0.57742(15) 0.0491(14) Uani 1 1 d G . . . .
H3 H 0.048911 -0.166792 0.575752 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2308(4) -0.0723(3) 0.53890(13) 0.0619(19) Uani 1 1 d G . . . .
H4 H 0.243024 -0.138778 0.510918 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3282(3) 0.0417(3) 0.54134(13) 0.0574(17) Uani 1 1 d G . . . .
H5 H 0.406983 0.053068 0.515018 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3103(3) 0.1390(3) 0.58229(14) 0.0404(11) Uani 1 1 d DG . . . .
C7 C -0.0334(5) -0.0156(4) 0.6581(2) 0.0334(9) Uani 1 1 d . . . . .
H7 H -0.040038 0.063368 0.680751 0.04 Uiso 1 1 calc R U . . .
C8 C -0.1790(6) -0.0801(5) 0.6191(3) 0.0508(14) Uani 1 1 d . . . . .
H8A H -0.192226 -0.032653 0.588562 0.076 Uiso 1 1 calc R U . . .
H8B H -0.261188 -0.089511 0.645799 0.076 Uiso 1 1 calc R U . . .
H8C H -0.176422 -0.159436 0.598024 0.076 Uiso 1 1 calc R U . . .
C9 C -0.0106(6) -0.0897(4) 0.7055(2) 0.0422(11) Uani 1 1 d . . . . .
H9A H 0.006756 -0.163878 0.684308 0.063 Uiso 1 1 calc R U . . .
H9B H -0.09867 -0.109697 0.728591 0.063 Uiso 1 1 calc R U . . .
H9C H 0.074728 -0.043094 0.733894 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4173(4) 0.2627(3) 0.5835(2) 0.0609(18) Uani 1 1 d D . . . .
H10 H 0.426197 0.310176 0.626169 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3630(7) 0.3305(6) 0.5394(3) 0.079(2) Uani 1 1 d D . . . .
H11A H 0.350739 0.284334 0.49737 0.118 Uiso 1 1 calc R U . . .
H11B H 0.435378 0.409317 0.541157 0.118 Uiso 1 1 calc R U . . .
H11C H 0.268326 0.341232 0.551571 0.118 Uiso 1 1 calc R U . . .
C12 C 0.5722(6) 0.2591(10) 0.5661(4) 0.121(4) Uani 1 1 d D . . . .
H12A H 0.591576 0.188838 0.578048 0.182 Uiso 1 1 calc R U . . .
H12B H 0.645687 0.332289 0.587677 0.182 Uiso 1 1 calc R U . . .
H12C H 0.578016 0.253942 0.521637 0.182 Uiso 1 1 calc R U . . .
C13 C 0.4067(2) 0.5226(2) 0.80355(11) 0.0280(9) Uani 1 1 d G . . . .
C14 C 0.5445(3) 0.5706(2) 0.78276(11) 0.0314(9) Uani 1 1 d G . . . .
C15 C 0.6571(2) 0.6503(3) 0.82341(16) 0.0480(14) Uani 1 1 d G . . . .
H15 H 0.751288 0.683125 0.809206 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6319(3) 0.6818(3) 0.88485(14) 0.0573(17) Uani 1 1 d G . . . .
H16 H 0.70891 0.736245 0.912635 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4941(4) 0.6338(3) 0.90564(10) 0.068(2) Uani 1 1 d G . . . .
H17 H 0.476919 0.65532 0.947633 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3815(3) 0.5541(3) 0.86499(13) 0.0522(15) Uani 1 1 d G . . . .
C19 C 0.5759(5) 0.5393(4) 0.7160(3) 0.0510(14) Uani 1 1 d D . . . .
H19 H 0.504798 0.459924 0.697153 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5587(9) 0.6342(7) 0.6795(3) 0.089(3) Uani 1 1 d D . . . .
H20A H 0.463947 0.649581 0.686948 0.133 Uiso 1 1 calc R U . . .
H20B H 0.562109 0.604651 0.635504 0.133 Uiso 1 1 calc R U . . .
H20C H 0.638958 0.708709 0.692764 0.133 Uiso 1 1 calc R U . . .
C21 C 0.7338(7) 0.5318(9) 0.7083(5) 0.125(4) Uani 1 1 d D . . . .
H21A H 0.80224 0.612957 0.712806 0.187 Uiso 1 1 calc R U . . .
H21B H 0.738771 0.48608 0.667344 0.187 Uiso 1 1 calc R U . . .
H21C H 0.760874 0.491476 0.739711 0.187 Uiso 1 1 calc R U . . .
C22 C 0.2232(8) 0.5131(5) 0.8901(2) 0.094(3) Uani 1 1 d D . . . .
H22 H 0.15681 0.450255 0.857474 0.113 Uiso 1 1 calc R U . . .
C23 C 0.1532(7) 0.6155(8) 0.9074(3) 0.092(3) Uani 1 1 d D . . . .
H23A H 0.057871 0.584567 0.924169 0.138 Uiso 1 1 calc R U . . .
H23B H 0.138591 0.647527 0.870604 0.138 Uiso 1 1 calc R U . . .
H23C H 0.218511 0.679508 0.938254 0.138 Uiso 1 1 calc R U . . .
C24 C 0.2377(11) 0.4555(6) 0.9462(3) 0.126(5) Uani 1 1 d D . . . .
H24A H 0.303464 0.515501 0.978627 0.189 Uiso 1 1 calc R U . . .
H24B H 0.278452 0.388384 0.934084 0.189 Uiso 1 1 calc R U . . .
H24C H 0.140331 0.425867 0.961643 0.189 Uiso 1 1 calc R U . . .
C25 C -0.0062(4) 0.2404(4) 0.59196(19) 0.0292(9) Uani 1 1 d . . . . .
H25A H 0.044658 0.208456 0.558008 0.044 Uiso 1 1 calc R U . . .
H25B H -0.038688 0.30608 0.581061 0.044 Uiso 1 1 calc R U . . .
H25C H -0.092044 0.176524 0.599692 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0975(4) 0.2868(3) 0.64906(18) 0.0236(8) Uani 1 1 d . . . . .
C27 C 0.0981(4) 0.3996(4) 0.68299(18) 0.0255(8) Uani 1 1 d . . . . .
H27 H 0.020697 0.429693 0.672057 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1994(4) 0.4721(4) 0.73089(19) 0.0265(8) Uani 1 1 d . . . . .
C29 C 0.1946(6) 0.6007(4) 0.7462(2) 0.0380(10) Uani 1 1 d . . . . .
H29A H 0.27484 0.647588 0.777036 0.057 Uiso 1 1 calc R U . . .
H29B H 0.099853 0.602161 0.762681 0.057 Uiso 1 1 calc R U . . .
H29C H 0.205834 0.635508 0.708943 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0674(5) -0.0803(4) 0.8695(2) 0.0375(10) Uani 1 1 d . . . . .
H30A H 0.007426 -0.124243 0.898366 0.056 Uiso 1 1 calc R U . . .
H30B H 0.119048 -0.131624 0.845526 0.056 Uiso 1 1 calc R U . . .
H30C H 0.00358 -0.057521 0.841731 0.056 Uiso 1 1 calc R U . . .
C31 C 0.0941(5) 0.1484(4) 0.9557(2) 0.0331(9) Uani 1 1 d . . . . .
H31A H 0.023706 0.098519 0.979321 0.05 Uiso 1 1 calc R U . . .
H31B H 0.040409 0.176589 0.92629 0.05 Uiso 1 1 calc R U . . .
H31C H 0.159611 0.217628 0.983864 0.05 Uiso 1 1 calc R U . . .
C32 C 0.3158(5) 0.0170(4) 0.9719(2) 0.0383(11) Uani 1 1 d . . . . .
H32A H 0.397392 0.087487 0.990294 0.057 Uiso 1 1 calc R U . . .
H32B H 0.355261 -0.046992 0.95208 0.057 Uiso 1 1 calc R U . . .
H32C H 0.252703 -0.011233 1.004095 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5631(4) 0.0007(4) 0.8488(2) 0.0314(9) Uani 1 1 d . . . . .
H33 H 0.571566 0.015074 0.894776 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4363(5) -0.1158(4) 0.8282(3) 0.0438(12) Uani 1 1 d . . . . .
H34A H 0.441085 -0.146808 0.784431 0.066 Uiso 1 1 calc R U . . .
H34B H 0.341846 -0.099365 0.834583 0.066 Uiso 1 1 calc R U . . .
H34C H 0.445291 -0.175651 0.852278 0.066 Uiso 1 1 calc R U . . .
C35 C 0.7091(5) -0.0192(4) 0.8281(3) 0.0404(11) Uani 1 1 d . . . . .
H35A H 0.722609 -0.088894 0.842893 0.061 Uiso 1 1 calc R U . . .
H35B H 0.791005 0.052211 0.845045 0.061 Uiso 1 1 calc R U . . .
H35C H 0.706821 -0.033592 0.783062 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6999(4) 0.2566(3) 0.86098(19) 0.0259(8) Uani 1 1 d . . . . .
H36 H 0.785237 0.242777 0.838179 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7311(5) 0.2560(4) 0.9292(2) 0.0342(9) Uani 1 1 d . . . . .
H37A H 0.81373 0.326365 0.946743 0.051 Uiso 1 1 calc R U . . .
H37B H 0.755994 0.182738 0.933024 0.051 Uiso 1 1 calc R U . . .
H37C H 0.643304 0.258558 0.951374 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6872(5) 0.3803(4) 0.8540(2) 0.0376(11) Uani 1 1 d . . . . .
H38A H 0.614167 0.400817 0.881075 0.056 Uiso 1 1 calc R U . . .
H38B H 0.656308 0.377868 0.811251 0.056 Uiso 1 1 calc R U . . .
H38C H 0.783101 0.441013 0.865307 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5226(4) 0.1341(4) 0.7420(2) 0.0316(9) Uani 1 1 d . . . . .
C40 C 0.6753(5) 0.1733(6) 0.7180(2) 0.0456(13) Uani 1 1 d . . . . .
H40A H 0.665565 0.16781 0.673333 0.068 Uiso 1 1 calc R U . . .
H40B H 0.732327 0.120879 0.727479 0.068 Uiso 1 1 calc R U . . .
H40C H 0.726084 0.256439 0.737657 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4379(5) 0.0096(5) 0.7072(2) 0.0446(12) Uani 1 1 d . . . . .
H41A H 0.346691 -0.020792 0.726951 0.067 Uiso 1 1 calc R U . . .
H41B H 0.498505 -0.044643 0.707469 0.067 Uiso 1 1 calc R U . . .
H41C H 0.413823 0.014018 0.664584 0.067 Uiso 1 1 calc R U . . .
C42 C 0.1002(5) 0.5550(7) 0.5344(3) 0.0553(12) Uiso 0.5 1 d DG . P A -1
C43 C 0.1018(6) 0.4849(7) 0.4773(3) 0.0553(12) Uiso 0.5 1 d DG . P A -1
H43 H 0.192225 0.475664 0.462927 0.066 Uiso 0.5 1 calc R U P A -1
C44 C -0.0289(7) 0.4283(7) 0.4410(3) 0.0553(12) Uiso 0.5 1 d G . P A -1
H44 H -0.027809 0.38043 0.401963 0.066 Uiso 0.5 1 calc R U P A -1
C45 C -0.1612(6) 0.4419(7) 0.4620(3) 0.0553(12) Uiso 0.5 1 d G . P A -1
H45 H -0.250553 0.403197 0.437255 0.066 Uiso 0.5 1 calc R U P A -1
C46 C -0.1628(5) 0.5120(7) 0.5192(4) 0.0553(12) Uiso 0.5 1 d G . P A -1
H46 H -0.253265 0.521197 0.533511 0.066 Uiso 0.5 1 calc R U P A -1
C47 C -0.0321(7) 0.5685(7) 0.5554(3) 0.0553(12) Uiso 0.5 1 d DG . P A -1
H47 H -0.033232 0.616432 0.594475 0.066 Uiso 0.5 1 calc R U P A -1
C48 C 0.2415(7) 0.6138(11) 0.5745(4) 0.069(4) Uiso 0.5 1 d D . P A -1
H48A H 0.236305 0.578937 0.611667 0.104 Uiso 0.5 1 calc R U P A -1
H48B H 0.255299 0.700218 0.585937 0.104 Uiso 0.5 1 calc R U P A -1
H48C H 0.324613 0.6003 0.551743 0.104 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.03680(9) 0.20817(9) 0.79689(4) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.1834(3) 0.2245(3) 0.66523(14) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.2941(3) 0.4342(3) 0.76117(15) 0.0237(7) Uani 1 1 d . . . . .
O1 O 0.4438(3) 0.2155(3) 0.73435(13) 0.0288(6) Uani 1 1 d . . . . .
P1 P 0.34505(11) 0.18469(10) 0.85896(5) 0.0279(2) Uani 1 1 d . . . . .
P2 P 0.53307(10) 0.13617(9) 0.82807(5) 0.0224(2) Uani 1 1 d . . . . .
Si1 Si 0.20542(11) 0.05812(10) 0.91344(5) 0.0260(2) Uani 1 1 d . . . . .
Ti1 Ti 0.27134(7) 0.25213(6) 0.75772(3) 0.02046(17) 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 1.39 . ?
C1 C6 1.39 . ?
C1 N1 1.452(4) . ?
C2 C3 1.39 . ?
C2 C7 1.525(5) . ?
C3 C4 1.39 . ?
C3 H3 0.95 . ?
C4 C5 1.39 . ?
C4 H4 0.95 . ?
C5 C6 1.39 . ?
C5 H5 0.95 . ?
C6 C10 1.519(2) . ?
C7 C9 1.531(6) . ?
C7 C8 1.537(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 C11 1.537(2) . ?
C10 C12 1.538(2) . ?
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 1.39 . ?
C13 C18 1.39 . ?
C13 N2 1.448(4) . ?
C14 C15 1.39 . ?
C14 C19 1.516(6) . ?
C15 C16 1.39 . ?
C15 H15 0.95 . ?
C16 C17 1.39 . ?
C16 H16 0.95 . ?
C17 C18 1.39 . ?
C17 H17 0.95 . ?
C18 C22 1.584(7) . ?
C19 C20 1.537(2) . ?
C19 C21 1.539(2) . ?
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 1.540(2) . ?
C22 C24 1.541(2) . ?
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 1.508(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.330(5) . ?
C26 C27 1.411(6) . ?
C27 C28 1.399(6) . ?
C27 H27 0.95 . ?
C28 N2 1.334(5) . ?
C28 C29 1.516(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si1 1.873(5) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.865(5) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.867(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C35 1.538(6) . ?
C33 C34 1.538(6) . ?
C33 P2 1.839(4) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C37 1.536(6) . ?
C36 C38 1.538(5) . ?
C36 P2 1.836(4) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O1 1.411(5) . ?
C39 C41 1.520(7) . ?
C39 C40 1.526(6) . ?
C39 P2 1.903(4) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 C43 1.39 . ?
C42 C47 1.39 . ?
C42 C48 1.5088(13) . ?
C43 C44 1.39 . ?
C43 H43 0.95 . ?
C44 C45 1.39 . ?
C44 H44 0.95 . ?
C45 C46 1.39 . ?
C45 H45 0.95 . ?
C46 C47 1.39 . ?
C46 H46 0.95 . ?
C47 H47 0.95 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
Cl1 Ti1 2.3545(11) . ?
N1 Ti1 2.133(3) . ?
N2 Ti1 2.091(3) . ?
O1 Ti1 1.872(3) . ?
P1 P2 2.1183(14) . ?
P1 Si1 2.2363(15) . ?
P1 Ti1 2.6558(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120 . . ?
C2 C1 N1 121.2(2) . . ?
C6 C1 N1 118.8(2) . . ?
C3 C2 C1 120 . . ?
C3 C2 C7 117.3(2) . . ?
C1 C2 C7 122.7(2) . . ?
C2 C3 C4 120 . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C6 C5 C4 120 . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 C10 118.9(3) . . ?
C1 C6 C10 121.1(3) . . ?
C2 C7 C9 110.3(4) . . ?
C2 C7 C8 111.7(4) . . ?
C9 C7 C8 109.9(4) . . ?
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 . . ?
C6 C10 C11 112.0(4) . . ?
C6 C10 C12 113.2(5) . . ?
C11 C10 C12 107.2(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 . . ?
C14 C13 C18 120 . . ?
C14 C13 N2 118.9(2) . . ?
C18 C13 N2 121.0(2) . . ?
C15 C14 C13 120 . . ?
C15 C14 C19 118.4(2) . . ?
C13 C14 C19 121.6(2) . . ?
C14 C15 C16 120 . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C17 C16 C15 120 . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 120 . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C13 120 . . ?
C17 C18 C22 117.3(3) . . ?
C13 C18 C22 122.4(3) . . ?
C14 C19 C20 111.4(4) . . ?
C14 C19 C21 112.9(5) . . ?
C20 C19 C21 106.1(5) . . ?
C14 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
C21 C19 H19 108.8 . . ?
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 C24 110.5(6) . . ?
C23 C22 C18 113.9(4) . . ?
C24 C22 C18 107.7(5) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C18 C22 H22 108.2 . . ?
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 123.0(4) . . ?
N1 C26 C25 121.1(4) . . ?
C27 C26 C25 115.8(3) . . ?
C28 C27 C26 127.5(4) . . ?
C28 C27 H27 116.2 . . ?
C26 C27 H27 116.2 . . ?
N2 C28 C27 124.2(4) . . ?
N2 C28 C29 121.5(4) . . ?
C27 C28 C29 114.3(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 . . ?
C35 C33 C34 109.6(4) . . ?
C35 C33 P2 113.1(3) . . ?
C34 C33 P2 115.3(3) . . ?
C35 C33 H33 106 . . ?
C34 C33 H33 106 . . ?
P2 C33 H33 106 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 109.5(4) . . ?
C37 C36 P2 111.2(3) . . ?
C38 C36 P2 111.2(3) . . ?
C37 C36 H36 108.3 . . ?
C38 C36 H36 108.3 . . ?
P2 C36 H36 108.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C41 109.3(3) . . ?
O1 C39 C40 110.4(4) . . ?
C41 C39 C40 109.6(4) . . ?
O1 C39 P2 104.9(3) . . ?
C41 C39 P2 110.6(3) . . ?
C40 C39 P2 111.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120 . . ?
C43 C42 C48 120.00(11) . . ?
C47 C42 C48 119.98(11) . . ?
C42 C43 C44 120 . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C43 C44 C45 120 . . ?
C43 C44 H44 120 . . ?
C45 C44 H44 120 . . ?
C46 C45 C44 120 . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C45 C46 C47 120 . . ?
C45 C46 H46 120 . . ?
C47 C46 H46 120 . . ?
C46 C47 C42 120 . . ?
C46 C47 H47 120 . . ?
C42 C47 H47 120 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C26 N1 C1 117.8(3) . . ?
C26 N1 Ti1 121.6(3) . . ?
C1 N1 Ti1 119.7(2) . . ?
C28 N2 C13 118.2(3) . . ?
C28 N2 Ti1 122.7(3) . . ?
C13 N2 Ti1 118.7(2) . . ?
C39 O1 Ti1 140.5(3) . . ?
P2 P1 Si1 113.51(6) . . ?
P2 P1 Ti1 97.94(5) . . ?
Si1 P1 Ti1 129.32(5) . . ?
C36 P2 C33 103.86(18) . . ?
C36 P2 C39 106.6(2) . . ?
C33 P2 C39 114.2(2) . . ?
C36 P2 P1 109.27(14) . . ?
C33 P2 P1 118.12(14) . . ?
C39 P2 P1 104.32(13) . . ?
C31 Si1 C32 107.5(2) . . ?
C31 Si1 C30 105.2(2) . . ?
C32 Si1 C30 109.9(2) . . ?
C31 Si1 P1 103.09(14) . . ?
C32 Si1 P1 112.82(15) . . ?
C30 Si1 P1 117.34(16) . . ?
O1 Ti1 N2 111.17(13) . . ?
O1 Ti1 N1 93.66(12) . . ?
N2 Ti1 N1 86.33(12) . . ?
O1 Ti1 Cl1 153.20(10) . . ?
N2 Ti1 Cl1 95.10(9) . . ?
N1 Ti1 Cl1 93.21(9) . . ?
O1 Ti1 P1 80.23(9) . . ?
N2 Ti1 P1 118.28(10) . . ?
N1 Ti1 P1 155.27(10) . . ?
Cl1 Ti1 P1 82.75(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 . . . . ?
N1 C1 C2 C3 -176.9(3) . . . . ?
C6 C1 C2 C7 -178.4(3) . . . . ?
N1 C1 C2 C7 4.7(3) . . . . ?
C1 C2 C3 C4 0 . . . . ?
C7 C2 C3 C4 178.5(3) . . . . ?
C2 C3 C4 C5 0 . . . . ?
C3 C4 C5 C6 0 . . . . ?
C4 C5 C6 C1 0 . . . . ?
C4 C5 C6 C10 -179.3(3) . . . . ?
C2 C1 C6 C5 0 . . . . ?
N1 C1 C6 C5 176.9(3) . . . . ?
C2 C1 C6 C10 179.3(3) . . . . ?
N1 C1 C6 C10 -3.7(3) . . . . ?
C3 C2 C7 C9 69.3(4) . . . . ?
C1 C2 C7 C9 -112.2(3) . . . . ?
C3 C2 C7 C8 -53.3(4) . . . . ?
C1 C2 C7 C8 125.2(3) . . . . ?
C5 C6 C10 C11 91.0(5) . . . . ?
C1 C6 C10 C11 -88.4(5) . . . . ?
C5 C6 C10 C12 -30.3(5) . . . . ?
C1 C6 C10 C12 150.3(4) . . . . ?
C18 C13 C14 C15 0 . . . . ?
N2 C13 C14 C15 -176.2(3) . . . . ?
C18 C13 C14 C19 -179.5(3) . . . . ?
N2 C13 C14 C19 4.3(4) . . . . ?
C13 C14 C15 C16 0 . . . . ?
C19 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 0 . . . . ?
C15 C16 C17 C18 0 . . . . ?
C16 C17 C18 C13 0 . . . . ?
C16 C17 C18 C22 -174.0(4) . . . . ?
C14 C13 C18 C17 0 . . . . ?
N2 C13 C18 C17 176.1(3) . . . . ?
C14 C13 C18 C22 173.6(4) . . . . ?
N2 C13 C18 C22 -10.3(4) . . . . ?
C15 C14 C19 C20 -83.5(5) . . . . ?
C13 C14 C19 C20 96.0(5) . . . . ?
C15 C14 C19 C21 35.9(5) . . . . ?
C13 C14 C19 C21 -144.7(4) . . . . ?
C17 C18 C22 C23 65.3(5) . . . . ?
C13 C18 C22 C23 -108.5(4) . . . . ?
C17 C18 C22 C24 -57.6(5) . . . . ?
C13 C18 C22 C24 128.6(4) . . . . ?
N1 C26 C27 C28 11.2(6) . . . . ?
C25 C26 C27 C28 -168.1(4) . . . . ?
C26 C27 C28 N2 -15.4(7) . . . . ?
C26 C27 C28 C29 164.3(4) . . . . ?
C47 C42 C43 C44 0 . . . . ?
C48 C42 C43 C44 178.4(9) . . . . ?
C42 C43 C44 C45 0 . . . . ?
C43 C44 C45 C46 0 . . . . ?
C44 C45 C46 C47 0 . . . . ?
C45 C46 C47 C42 0 . . . . ?
C43 C42 C47 C46 0 . . . . ?
C48 C42 C47 C46 -178.4(9) . . . . ?
C27 C26 N1 C1 -167.9(3) . . . . ?
C25 C26 N1 C1 11.3(5) . . . . ?
C27 C26 N1 Ti1 22.7(5) . . . . ?
C25 C26 N1 Ti1 -158.0(3) . . . . ?
C2 C1 N1 C26 -89.2(3) . . . . ?
C6 C1 N1 C26 93.9(3) . . . . ?
C2 C1 N1 Ti1 80.3(3) . . . . ?
C6 C1 N1 Ti1 -96.5(2) . . . . ?
C27 C28 N2 C13 171.3(4) . . . . ?
C29 C28 N2 C13 -8.4(6) . . . . ?
C27 C28 N2 Ti1 -16.1(6) . . . . ?
C29 C28 N2 Ti1 164.2(3) . . . . ?
C14 C13 N2 C28 -94.1(4) . . . . ?
C18 C13 N2 C28 89.8(4) . . . . ?
C14 C13 N2 Ti1 93.0(3) . . . . ?
C18 C13 N2 Ti1 -83.2(3) . . . . ?
C41 C39 O1 Ti1 69.9(5) . . . . ?
C40 C39 O1 Ti1 -169.4(3) . . . . ?
P2 C39 O1 Ti1 -48.7(5) . . . . ?
C37 C36 P2 C33 -51.6(3) . . . . ?
C38 C36 P2 C33 -173.9(3) . . . . ?
C37 C36 P2 C39 -172.5(3) . . . . ?
C38 C36 P2 C39 65.2(3) . . . . ?
C37 C36 P2 P1 75.3(3) . . . . ?
C38 C36 P2 P1 -47.0(3) . . . . ?
C35 C33 P2 C36 -54.3(4) . . . . ?
C34 C33 P2 C36 178.5(4) . . . . ?
C35 C33 P2 C39 61.4(4) . . . . ?
C34 C33 P2 C39 -65.8(4) . . . . ?
C35 C33 P2 P1 -175.5(3) . . . . ?
C34 C33 P2 P1 57.3(4) . . . . ?
C39 O1 Ti1 N2 151.7(4) . . . . ?
C39 O1 Ti1 N1 -120.8(4) . . . . ?
C39 O1 Ti1 Cl1 -16.3(5) . . . . ?
C39 O1 Ti1 P1 35.1(4) . . . . ?


# start Validation Reply Form
_vrf_PLAT910_2a                  
;
PROBLEM: _Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Beamstop theta-min limit set too high
;
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2024967'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_date             2020-06-29T11:44:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C40 H63 Cl N2 O P2 Ti'
_chemical_formula_sum            'C40 H63 Cl N2 O P2 Ti'
_chemical_formula_weight         733.21

#----------------------------------------------------------------------------#
#                   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                   8.9870(7)
_cell_length_b                   12.3952(10)
_cell_length_c                   18.1785(14)
_cell_angle_alpha                90.890(6)
_cell_angle_beta                 99.601(6)
_cell_angle_gamma                93.077(6)
_cell_volume                     1993.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5056
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      26.92
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788

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

_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.954

#----------------------------------------------------------------------------#
#                   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_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      
; 217 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_av_unetI/netI     0.2087
_diffrn_reflns_number            16570
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.751
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             8608
_reflns_number_gt                3272
_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)+(0.1480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8608
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2487
_refine_ls_R_factor_gt           0.1022
_refine_ls_wR_factor_ref         0.3134
_refine_ls_wR_factor_gt          0.2384
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   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'
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 0.7929(8) 0.1129(6) 0.8655(4) 0.0444(17) Uani 1 1 d . . . . .
C2 C 0.8559(8) 0.0178(6) 0.8446(4) 0.0471(18) Uani 1 1 d . . . . .
C3 C 0.7800(8) -0.0801(6) 0.8556(4) 0.0503(19) Uani 1 1 d . . . . .
H3 H 0.819219 -0.145428 0.841324 0.06 Uiso 1 1 calc R U . . .
C4 C 0.6501(9) -0.0850(6) 0.8863(4) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.59966 -0.152809 0.892396 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5929(8) 0.0107(6) 0.9085(4) 0.0482(18) Uani 1 1 d . . . . .
H5 H 0.505424 0.007602 0.931548 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6633(9) 0.1108(6) 0.8972(4) 0.0482(18) Uani 1 1 d . . . . .
C7 C 0.9986(8) 0.0140(6) 0.8109(4) 0.0490(18) Uani 1 1 d . . . . .
H7 H 1.04502 0.08933 0.811946 0.059 Uiso 1 1 calc R U . . .
C8 C 1.1162(9) -0.0575(6) 0.8569(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 1.206914 -0.058197 0.833633 0.088 Uiso 1 1 calc R U . . .
H8B H 1.143247 -0.027887 0.907993 0.088 Uiso 1 1 calc R U . . .
H8C H 1.072182 -0.131421 0.858064 0.088 Uiso 1 1 calc R U . . .
C9 C 0.9633(9) -0.0256(6) 0.7298(4) 0.056(2) Uani 1 1 d . . . . .
H9A H 1.057381 -0.027333 0.709279 0.084 Uiso 1 1 calc R U . . .
H9B H 0.914309 -0.098499 0.727033 0.084 Uiso 1 1 calc R U . . .
H9C H 0.895517 0.023368 0.700774 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6006(9) 0.2129(6) 0.9236(5) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.630188 0.27318 0.892142 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6694(9) 0.2425(7) 1.0056(5) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.626604 0.308656 1.020944 0.101 Uiso 1 1 calc R U . . .
H11B H 0.645883 0.183369 1.037757 0.101 Uiso 1 1 calc R U . . .
H11C H 0.779294 0.25423 1.010192 0.101 Uiso 1 1 calc R U . . .
C12 C 0.4252(9) 0.2079(7) 0.9164(4) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.393414 0.276448 0.934487 0.094 Uiso 1 1 calc R U . . .
H12B H 0.379413 0.195478 0.863925 0.094 Uiso 1 1 calc R U . . .
H12C H 0.392535 0.148731 0.946183 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8149(8) 0.5371(6) 0.7712(4) 0.0448(17) Uani 1 1 d . . . . .
C14 C 0.6752(8) 0.5640(6) 0.7875(4) 0.0447(17) Uani 1 1 d . . . . .
C15 C 0.6131(9) 0.6562(6) 0.7560(4) 0.0534(19) Uani 1 1 d . . . . .
H15 H 0.521718 0.679082 0.76935 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6797(9) 0.7144(6) 0.7065(4) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.631818 0.774612 0.683386 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8156(9) 0.6867(6) 0.6899(4) 0.0520(19) Uani 1 1 d . . . . .
H17 H 0.861049 0.728562 0.655415 0.062 Uiso 1 1 calc R U . . .
C18 C 0.8894(8) 0.5985(6) 0.7222(4) 0.0492(18) Uani 1 1 d . . . . .
C19 C 0.5951(8) 0.4958(6) 0.8396(4) 0.0510(19) Uani 1 1 d . . . . .
H19 H 0.629397 0.42066 0.836597 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6421(11) 0.5359(9) 0.9199(4) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.589449 0.491087 0.95251 0.123 Uiso 1 1 calc R U . . .
H20B H 0.751521 0.531443 0.934682 0.123 Uiso 1 1 calc R U . . .
H20C H 0.615686 0.611176 0.924282 0.123 Uiso 1 1 calc R U . . .
C21 C 0.4237(9) 0.4894(7) 0.8163(5) 0.070(3) Uani 1 1 d . . . . .
H21A H 0.397381 0.463247 0.764386 0.105 Uiso 1 1 calc R U . . .
H21B H 0.37807 0.439411 0.84865 0.105 Uiso 1 1 calc R U . . .
H21C H 0.385404 0.561262 0.821057 0.105 Uiso 1 1 calc R U . . .
C22 C 1.0393(8) 0.5741(6) 0.7018(4) 0.0476(18) Uani 1 1 d . . . . .
H22 H 1.079667 0.513335 0.733343 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0274(10) 0.5384(7) 0.6199(4) 0.067(2) Uani 1 1 d . . . . .
H23A H 1.127962 0.523477 0.609613 0.101 Uiso 1 1 calc R U . . .
H23B H 0.960507 0.472855 0.610023 0.101 Uiso 1 1 calc R U . . .
H23C H 0.985962 0.596054 0.587736 0.101 Uiso 1 1 calc R U . . .
C24 C 1.1552(8) 0.6726(6) 0.7185(4) 0.056(2) Uani 1 1 d . . . . .
H24A H 1.25165 0.654103 0.704646 0.083 Uiso 1 1 calc R U . . .
H24B H 1.116635 0.734236 0.689523 0.083 Uiso 1 1 calc R U . . .
H24C H 1.170325 0.691737 0.771852 0.083 Uiso 1 1 calc R U . . .
C25 C 1.0440(8) 0.1892(6) 0.9688(4) 0.0503(19) Uani 1 1 d . . . . .
H25A H 1.12372 0.231729 1.001988 0.075 Uiso 1 1 calc R U . . .
H25B H 0.964482 0.165263 0.996704 0.075 Uiso 1 1 calc R U . . .
H25C H 1.086882 0.126067 0.948987 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9777(8) 0.2581(6) 0.9049(4) 0.0436(17) Uani 1 1 d . . . . .
C27 C 1.0376(8) 0.3644(6) 0.9066(4) 0.0440(17) Uani 1 1 d . . . . .
H27 H 1.127698 0.380409 0.941359 0.053 Uiso 1 1 calc R U . . .
C28 C 0.9813(8) 0.4506(6) 0.8633(4) 0.0411(16) Uani 1 1 d . . . . .
C29 C 1.0473(9) 0.5624(6) 0.8925(4) 0.0521(19) Uani 1 1 d . . . . .
H29A H 1.12 0.554881 0.938487 0.078 Uiso 1 1 calc R U . . .
H29B H 1.098565 0.597239 0.854874 0.078 Uiso 1 1 calc R U . . .
H29C H 0.965711 0.606601 0.902911 0.078 Uiso 1 1 calc R U . . .
C30 C 0.3561(11) 0.2690(8) 0.5561(6) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.305183 0.260718 0.600777 0.099 Uiso 1 1 calc R U . . .
C31 C 0.3214(13) 0.3784(8) 0.5309(6) 0.105(4) Uani 1 1 d . . . . .
H31A H 0.374388 0.431816 0.567754 0.158 Uiso 1 1 calc R U . . .
H31B H 0.354575 0.389937 0.482773 0.158 Uiso 1 1 calc R U . . .
H31C H 0.21223 0.386266 0.525303 0.158 Uiso 1 1 calc R U . . .
C32 C 0.2791(11) 0.1803(8) 0.5026(5) 0.076(3) Uani 1 1 d . . . . .
H32A H 0.306654 0.109741 0.522551 0.114 Uiso 1 1 calc R U . . .
H32B H 0.169259 0.185026 0.496603 0.114 Uiso 1 1 calc R U . . .
H32C H 0.311604 0.188697 0.454073 0.114 Uiso 1 1 calc R U . . .
C33 C 0.6424(11) 0.2066(8) 0.5145(5) 0.072(2) Uani 1 1 d . . . . .
H33 H 0.576067 0.146033 0.487685 0.086 Uiso 1 1 calc R U . . .
C34 C 0.6503(13) 0.3003(9) 0.4598(5) 0.099(4) Uani 1 1 d . . . . .
H34A H 0.548753 0.325665 0.443997 0.149 Uiso 1 1 calc R U . . .
H34B H 0.716968 0.359761 0.484758 0.149 Uiso 1 1 calc R U . . .
H34C H 0.690056 0.274717 0.416041 0.149 Uiso 1 1 calc R U . . .
C35 C 0.8006(11) 0.1649(9) 0.5404(5) 0.089(3) Uani 1 1 d . . . . .
H35A H 0.793283 0.105621 0.574895 0.134 Uiso 1 1 calc R U . . .
H35B H 0.841085 0.138669 0.496971 0.134 Uiso 1 1 calc R U . . .
H35C H 0.867997 0.223713 0.565688 0.134 Uiso 1 1 calc R U . . .
C36 C 0.5700(9) 0.1453(7) 0.6634(4) 0.060(2) Uani 1 1 d . . . . .
C37 C 0.5453(10) 0.0258(7) 0.6343(5) 0.066(2) Uani 1 1 d . . . . .
H37A H 0.502037 0.021903 0.580521 0.079 Uiso 1 1 calc R U . . .
H37B H 0.641806 -0.010769 0.642124 0.079 Uiso 1 1 calc R U . . .
C38 C 0.4341(12) -0.0261(8) 0.6809(6) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.366636 -0.082195 0.650984 0.103 Uiso 1 1 calc R U . . .
H38B H 0.489412 -0.059907 0.725553 0.103 Uiso 1 1 calc R U . . .
C39 C 0.3476(12) 0.0605(10) 0.7026(7) 0.098(3) Uani 1 1 d . . . . .
H39A H 0.306496 0.042089 0.748338 0.117 Uiso 1 1 calc R U . . .
H39B H 0.262467 0.073861 0.662284 0.117 Uiso 1 1 calc R U . . .
C40 C 0.4531(10) 0.1563(8) 0.7162(5) 0.075(3) Uani 1 1 d . . . . .
H40A H 0.50436 0.159729 0.768909 0.09 Uiso 1 1 calc R U . . .
H40B H 0.398142 0.222922 0.70578 0.09 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0626(2) 0.27263(16) 0.70881(10) 0.0541(5) Uani 1 1 d . . . . .
N1 N 0.8658(6) 0.2176(5) 0.8516(3) 0.0428(14) Uani 1 1 d . . . . .
N2 N 0.8786(6) 0.4390(5) 0.8008(3) 0.0388(13) Uani 1 1 d . . . . .
O1 O 0.7151(6) 0.1672(4) 0.7054(3) 0.0534(13) Uani 1 1 d . . . . .
P1 P 0.6661(3) 0.3877(2) 0.65362(14) 0.0762(8) Uani 1 1 d . . . . .
P2 P 0.5572(3) 0.25202(18) 0.59354(12) 0.0577(6) Uani 1 1 d . . . . .
Ti1 Ti 0.83190(14) 0.28610(11) 0.74434(7) 0.0433(4) 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 1.381(10) . ?
C1 C2 1.408(9) . ?
C1 N1 1.466(9) . ?
C2 C3 1.393(10) . ?
C2 C7 1.514(10) . ?
C3 C4 1.375(10) . ?
C3 H3 0.95 . ?
C4 C5 1.398(10) . ?
C4 H4 0.95 . ?
C5 C6 1.396(10) . ?
C5 H5 0.95 . ?
C6 C10 1.516(10) . ?
C7 C9 1.524(10) . ?
C7 C8 1.559(10) . ?
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 1.546(11) . ?
C10 C12 1.557(10) . ?
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 1.394(9) . ?
C13 C18 1.409(10) . ?
C13 N2 1.445(8) . ?
C14 C15 1.389(9) . ?
C14 C19 1.522(10) . ?
C15 C16 1.357(10) . ?
C15 H15 0.95 . ?
C16 C17 1.365(10) . ?
C16 H16 0.95 . ?
C17 C18 1.395(9) . ?
C17 H17 0.95 . ?
C18 C22 1.500(10) . ?
C19 C20 1.519(11) . ?
C19 C21 1.526(11) . ?
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 1.531(10) . ?
C22 C24 1.555(10) . ?
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 1.512(9) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.344(9) . ?
C26 C27 1.394(10) . ?
C27 C28 1.403(8) . ?
C27 H27 0.95 . ?
C28 N2 1.340(8) . ?
C28 C29 1.528(10) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.470(12) . ?
C30 C32 1.515(12) . ?
C30 P2 1.846(9) . ?
C30 H30 1 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C35 1.540(12) . ?
C33 C34 1.546(12) . ?
C33 P2 1.833(9) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O1 1.407(9) . ?
C36 C40 1.547(11) . ?
C36 C37 1.557(11) . ?
C36 P2 1.842(8) . ?
C37 C38 1.536(12) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.445(13) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.470(13) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
Cl1 Ti1 2.285(2) . ?
N1 Ti1 2.121(5) . ?
N2 Ti1 2.128(6) . ?
O1 Ti1 1.825(5) . ?
P1 P2 2.095(3) . ?
P1 Ti1 2.444(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
C6 C1 C2 122.2(7) . . ?
C6 C1 N1 119.1(6) . . ?
C2 C1 N1 118.7(6) . . ?
C3 C2 C1 117.2(7) . . ?
C3 C2 C7 117.8(6) . . ?
C1 C2 C7 125.0(7) . . ?
C4 C3 C2 122.1(7) . . ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 118.6(7) . . ?
C1 C6 C10 122.1(7) . . ?
C5 C6 C10 119.2(7) . . ?
C2 C7 C9 111.1(7) . . ?
C2 C7 C8 111.6(6) . . ?
C9 C7 C8 110.4(6) . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
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 111.6(6) . . ?
C6 C10 C12 114.3(7) . . ?
C11 C10 C12 108.2(6) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
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 121.6(6) . . ?
C14 C13 N2 118.8(6) . . ?
C18 C13 N2 119.4(6) . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 C19 121.1(6) . . ?
C13 C14 C19 121.0(6) . . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.1(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 116.8(7) . . ?
C17 C18 C22 118.7(6) . . ?
C13 C18 C22 124.5(6) . . ?
C20 C19 C14 110.7(7) . . ?
C20 C19 C21 111.6(7) . . ?
C14 C19 C21 112.6(6) . . ?
C20 C19 H19 107.2 . . ?
C14 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
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 112.8(6) . . ?
C18 C22 C24 111.5(6) . . ?
C23 C22 C24 109.0(6) . . ?
C18 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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(6) . . ?
N1 C26 C25 120.7(7) . . ?
C27 C26 C25 115.8(7) . . ?
C26 C27 C28 128.0(7) . . ?
C26 C27 H27 116 . . ?
C28 C27 H27 116 . . ?
N2 C28 C27 124.2(7) . . ?
N2 C28 C29 121.1(6) . . ?
C27 C28 C29 114.7(6) . . ?
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 . . ?
C31 C30 C32 113.5(8) . . ?
C31 C30 P2 114.8(8) . . ?
C32 C30 P2 115.4(7) . . ?
C31 C30 H30 103.7 . . ?
C32 C30 H30 103.7 . . ?
P2 C30 H30 103.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 110.7(8) . . ?
C35 C33 P2 111.6(6) . . ?
C34 C33 P2 109.5(7) . . ?
C35 C33 H33 108.3 . . ?
C34 C33 H33 108.3 . . ?
P2 C33 H33 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 C40 108.0(6) . . ?
O1 C36 C37 112.1(7) . . ?
C40 C36 C37 104.2(7) . . ?
O1 C36 P2 102.7(5) . . ?
C40 C36 P2 111.9(6) . . ?
C37 C36 P2 117.7(5) . . ?
C38 C37 C36 104.4(7) . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C39 C38 C37 106.1(8) . . ?
C39 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C38 C39 C40 106.1(9) . . ?
C38 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C39 C40 C36 106.9(8) . . ?
C39 C40 H40A 110.3 . . ?
C36 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C36 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
C26 N1 C1 117.1(6) . . ?
C26 N1 Ti1 120.0(5) . . ?
C1 N1 Ti1 121.6(4) . . ?
C28 N2 C13 116.0(6) . . ?
C28 N2 Ti1 120.7(4) . . ?
C13 N2 Ti1 123.0(4) . . ?
C36 O1 Ti1 137.2(5) . . ?
P2 P1 Ti1 95.71(11) . . ?
C33 P2 C36 108.8(4) . . ?
C33 P2 C30 106.1(5) . . ?
C36 P2 C30 108.9(5) . . ?
C33 P2 P1 115.7(3) . . ?
C36 P2 P1 103.6(3) . . ?
C30 P2 P1 113.6(3) . . ?
O1 Ti1 N1 90.9(2) . . ?
O1 Ti1 N2 155.9(2) . . ?
N1 Ti1 N2 86.5(2) . . ?
O1 Ti1 Cl1 106.78(18) . . ?
N1 Ti1 Cl1 102.31(16) . . ?
N2 Ti1 Cl1 97.13(16) . . ?
O1 Ti1 P1 85.62(16) . . ?
N1 Ti1 P1 146.45(17) . . ?
N2 Ti1 P1 83.46(15) . . ?
Cl1 Ti1 P1 110.65(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.5(11) . . . . ?
N1 C1 C2 C3 -177.2(6) . . . . ?
C6 C1 C2 C7 -178.9(7) . . . . ?
N1 C1 C2 C7 2.3(10) . . . . ?
C1 C2 C3 C4 -0.9(11) . . . . ?
C7 C2 C3 C4 179.5(7) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C4 C5 C6 2.4(11) . . . . ?
C2 C1 C6 C5 -0.2(11) . . . . ?
N1 C1 C6 C5 178.6(6) . . . . ?
C2 C1 C6 C10 176.4(7) . . . . ?
N1 C1 C6 C10 -4.8(11) . . . . ?
C4 C5 C6 C1 -1.8(11) . . . . ?
C4 C5 C6 C10 -178.5(7) . . . . ?
C3 C2 C7 C9 68.1(8) . . . . ?
C1 C2 C7 C9 -111.5(8) . . . . ?
C3 C2 C7 C8 -55.6(9) . . . . ?
C1 C2 C7 C8 124.8(8) . . . . ?
C1 C6 C10 C11 -88.7(8) . . . . ?
C5 C6 C10 C11 87.9(9) . . . . ?
C1 C6 C10 C12 148.1(7) . . . . ?
C5 C6 C10 C12 -35.3(9) . . . . ?
C18 C13 C14 C15 -2.2(11) . . . . ?
N2 C13 C14 C15 -177.4(6) . . . . ?
C18 C13 C14 C19 179.0(7) . . . . ?
N2 C13 C14 C19 3.9(10) . . . . ?
C13 C14 C15 C16 4.7(11) . . . . ?
C19 C14 C15 C16 -176.5(7) . . . . ?
C14 C15 C16 C17 -3.9(12) . . . . ?
C15 C16 C17 C18 0.4(12) . . . . ?
C16 C17 C18 C13 1.9(11) . . . . ?
C16 C17 C18 C22 -179.2(7) . . . . ?
C14 C13 C18 C17 -1.0(11) . . . . ?
N2 C13 C18 C17 174.1(6) . . . . ?
C14 C13 C18 C22 -179.8(7) . . . . ?
N2 C13 C18 C22 -4.6(11) . . . . ?
C15 C14 C19 C20 -89.2(9) . . . . ?
C13 C14 C19 C20 89.6(8) . . . . ?
C15 C14 C19 C21 36.5(10) . . . . ?
C13 C14 C19 C21 -144.7(7) . . . . ?
C17 C18 C22 C23 -66.3(9) . . . . ?
C13 C18 C22 C23 112.5(8) . . . . ?
C17 C18 C22 C24 56.7(9) . . . . ?
C13 C18 C22 C24 -124.5(8) . . . . ?
N1 C26 C27 C28 10.9(11) . . . . ?
C25 C26 C27 C28 -167.6(6) . . . . ?
C26 C27 C28 N2 -16.2(11) . . . . ?
C26 C27 C28 C29 164.3(7) . . . . ?
O1 C36 C37 C38 108.7(7) . . . . ?
C40 C36 C37 C38 -7.9(8) . . . . ?
P2 C36 C37 C38 -132.5(7) . . . . ?
C36 C37 C38 C39 26.9(10) . . . . ?
C37 C38 C39 C40 -36.1(11) . . . . ?
C38 C39 C40 C36 30.9(11) . . . . ?
O1 C36 C40 C39 -132.6(8) . . . . ?
C37 C36 C40 C39 -13.2(10) . . . . ?
P2 C36 C40 C39 115.0(8) . . . . ?
C27 C26 N1 C1 -167.3(6) . . . . ?
C25 C26 N1 C1 11.2(9) . . . . ?
C27 C26 N1 Ti1 25.5(9) . . . . ?
C25 C26 N1 Ti1 -156.0(5) . . . . ?
C6 C1 N1 C26 93.7(8) . . . . ?
C2 C1 N1 C26 -87.5(8) . . . . ?
C6 C1 N1 Ti1 -99.2(7) . . . . ?
C2 C1 N1 Ti1 79.6(7) . . . . ?
C27 C28 N2 C13 169.5(6) . . . . ?
C29 C28 N2 C13 -11.0(9) . . . . ?
C27 C28 N2 Ti1 -16.3(9) . . . . ?
C29 C28 N2 Ti1 163.2(5) . . . . ?
C14 C13 N2 C28 -97.7(8) . . . . ?
C18 C13 N2 C28 87.0(8) . . . . ?
C14 C13 N2 Ti1 88.3(7) . . . . ?
C18 C13 N2 Ti1 -87.0(7) . . . . ?
C40 C36 O1 Ti1 -76.5(8) . . . . ?
C37 C36 O1 Ti1 169.2(5) . . . . ?
P2 C36 O1 Ti1 42.0(8) . . . . ?
C35 C33 P2 C36 -50.2(8) . . . . ?
C34 C33 P2 C36 -173.2(7) . . . . ?
C35 C33 P2 C30 -167.3(7) . . . . ?
C34 C33 P2 C30 69.8(8) . . . . ?
C35 C33 P2 P1 65.8(7) . . . . ?
C34 C33 P2 P1 -57.2(7) . . . . ?
O1 C36 P2 C33 85.5(6) . . . . ?
C40 C36 P2 C33 -158.8(6) . . . . ?
C37 C36 P2 C33 -38.2(7) . . . . ?
O1 C36 P2 C30 -159.3(5) . . . . ?
C40 C36 P2 C30 -43.7(7) . . . . ?
C37 C36 P2 C30 77.0(7) . . . . ?
O1 C36 P2 P1 -38.1(5) . . . . ?
C40 C36 P2 P1 77.6(6) . . . . ?
C37 C36 P2 P1 -161.7(6) . . . . ?
C31 C30 P2 C33 -92.1(8) . . . . ?
C32 C30 P2 C33 42.8(9) . . . . ?
C31 C30 P2 C36 151.0(8) . . . . ?
C32 C30 P2 C36 -74.1(8) . . . . ?
C31 C30 P2 P1 36.1(9) . . . . ?
C32 C30 P2 P1 171.0(6) . . . . ?
C36 O1 Ti1 N1 126.8(6) . . . . ?
C36 O1 Ti1 N2 43.4(9) . . . . ?
C36 O1 Ti1 Cl1 -130.0(6) . . . . ?
C36 O1 Ti1 P1 -19.8(6) . . . . ?


# start Validation Reply Form
_vrf_PLAT026_5                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 38% Check
RESPONSE: The measured crystal was very poor and therefore was exposed 5 min. 
Additionally, for this compound a few crystals were measured  
and the best measurment was selected for this publication.
;
_vrf_PLAT232_5                   
;
PROBLEM: Hirshfeld Test Diff (M-X) Ti1 --P1 . 11.2 s.u.
RESPONSE: This is new and unknown type of ligand. 
;
_vrf_PLAT910_5                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 24 Note
RESPONSE:Beamstop theta-min limit set too high.
;
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 2024968'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_date             2020-08-06T10:19:54-00:00
_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         'C39 H56 Cl1 N2  O2 Ti1'
_chemical_formula_sum            'C39 H56 Cl1 N2 O2 Ti1'
_chemical_formula_weight         668.2

#----------------------------------------------------------------------------#
#                   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                   9.0471(8)
_cell_length_b                   12.2788(10)
_cell_length_c                   17.1830(15)
_cell_angle_alpha                74.518(7)
_cell_angle_beta                 78.729(7)
_cell_angle_gamma                85.262(7)
_cell_volume                     1803.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9073
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      59.37
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             718

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

_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_T_max  0.9072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 3 0.0310
1 -7 -3 0.0330
3 0 4 0.0600
-3 0 -4 0.0850
2 1 -6 0.0110
-2 -1 7 0.0270

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\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 Cu, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_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      
; 1015 frames, detector distance = 50 mm
;
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_number            16124
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.713
_diffrn_reflns_theta_max         65.998
_diffrn_reflns_theta_full        65.998
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_reflns_Friedel_coverage         0
_reflns_number_total             5937
_reflns_number_gt                2603
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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) 
;

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

_atom_sites_solution_primary     'iterative - e.g. charge flipping method'
_atom_sites_solution_secondary   'iterative - e.g. charge flipping method'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5937
_refine_ls_number_parameters     477
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2559
_refine_ls_R_factor_gt           0.1472
_refine_ls_wR_factor_ref         0.4349
_refine_ls_wR_factor_gt          0.3678
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.125

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.8910(11) 0.9354(9) 0.3539(6) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.9673(12) 1.0411(8) 0.3307(6) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.8818(13) 1.1363(9) 0.3418(7) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.93045 1.206363 0.327557 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7317(13) 1.1341(10) 0.3720(8) 0.073(4) Uani 1 1 d . . . . .
H4 H 0.677515 1.201759 0.3783 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6569(14) 1.0327(9) 0.3940(10) 0.086(4) Uani 1 1 d . . . . .
H5 H 0.551871 1.031288 0.41561 0.103 Uiso 1 1 calc R U . . .
C6 C 0.7349(12) 0.9342(10) 0.3843(8) 0.069(3) Uani 1 1 d . . . . .
C7 C 1.1350(11) 1.0489(9) 0.2970(6) 0.052(3) Uani 1 1 d . . . . .
H7 H 1.177908 0.970697 0.298973 0.063 Uiso 1 1 calc R U . . .
C8 C 1.1636(14) 1.1206(10) 0.2045(7) 0.077(4) Uani 1 1 d . . . . .
H8A H 1.110112 1.087523 0.172377 0.115 Uiso 1 1 calc R U . . .
H8B H 1.271864 1.12017 0.182242 0.115 Uiso 1 1 calc R U . . .
H8C H 1.126364 1.198597 0.201586 0.115 Uiso 1 1 calc R U . . .
C9 C 1.2143(13) 1.0997(10) 0.3495(8) 0.068(3) Uani 1 1 d . . . . .
H9A H 1.177441 1.177875 0.346086 0.102 Uiso 1 1 calc R U . . .
H9B H 1.323365 1.098667 0.329274 0.102 Uiso 1 1 calc R U . . .
H9C H 1.192918 1.055136 0.406754 0.102 Uiso 1 1 calc R U . . .
C10 C 0.6539(14) 0.8215(10) 0.4127(10) 0.081(4) Uani 1 1 d . . . . .
H10 H 0.707941 0.772238 0.377511 0.097 Uiso 1 1 calc R U . . .
C11 C 0.4885(14) 0.8367(13) 0.3981(9) 0.091(4) Uani 1 1 d . . . . .
H11A H 0.450694 0.763175 0.40029 0.137 Uiso 1 1 calc R U . . .
H11B H 0.484702 0.888393 0.344058 0.137 Uiso 1 1 calc R U . . .
H11C H 0.425599 0.868068 0.44073 0.137 Uiso 1 1 calc R U . . .
C12 C 0.6602(14) 0.7611(11) 0.4974(12) 0.113(6) Uani 1 1 d . . . . .
H12A H 0.765104 0.739443 0.502814 0.17 Uiso 1 1 calc R U . . .
H12B H 0.600381 0.693119 0.512886 0.17 Uiso 1 1 calc R U . . .
H12C H 0.61919 0.810237 0.5336 0.17 Uiso 1 1 calc R U . . .
C13 C 0.9616(12) 0.5477(8) 0.2398(7) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.8098(13) 0.5148(9) 0.2594(8) 0.065(3) Uani 1 1 d . . . . .
C15 C 0.7649(16) 0.4434(11) 0.2181(9) 0.081(4) Uani 1 1 d . . . . .
H15 H 0.66364 0.419754 0.230918 0.098 Uiso 1 1 calc R U . . .
C16 C 0.8664(17) 0.4073(11) 0.1591(10) 0.088(4) Uani 1 1 d . . . . .
H16 H 0.833781 0.360987 0.129827 0.105 Uiso 1 1 calc R U . . .
C17 C 1.0155(16) 0.4373(10) 0.1416(8) 0.073(4) Uani 1 1 d . . . . .
H17 H 1.085292 0.408589 0.102298 0.088 Uiso 1 1 calc R U . . .
C18 C 1.0646(14) 0.5099(9) 0.1815(8) 0.066(3) Uani 1 1 d . . . . .
C19 C 0.6960(13) 0.5540(11) 0.3259(9) 0.081(4) Uani 1 1 d . . . . .
H19 H 0.720033 0.63379 0.321167 0.097 Uiso 1 1 calc R U . . .
C20 C 0.7115(16) 0.4865(14) 0.4135(9) 0.110(6) Uani 1 1 d . . . . .
H20A H 0.706893 0.405479 0.418157 0.165 Uiso 1 1 calc R U . . .
H20B H 0.629127 0.508929 0.453015 0.165 Uiso 1 1 calc R U . . .
H20C H 0.808343 0.502055 0.425104 0.165 Uiso 1 1 calc R U . . .
C21 C 0.5297(14) 0.5565(13) 0.3153(11) 0.108(5) Uani 1 1 d . . . . .
H21A H 0.492652 0.479352 0.333269 0.162 Uiso 1 1 calc R U . . .
H21B H 0.522861 0.58853 0.257352 0.162 Uiso 1 1 calc R U . . .
H21C H 0.468287 0.603128 0.348485 0.162 Uiso 1 1 calc R U . . .
C22 C 1.2294(13) 0.5393(9) 0.1580(8) 0.067(3) Uani 1 1 d . . . . .
H22 H 1.247854 0.588243 0.192966 0.081 Uiso 1 1 calc R U . . .
C23 C 1.2697(16) 0.6076(10) 0.0671(9) 0.083(4) Uani 1 1 d . . . . .
H23A H 1.264426 0.558785 0.031044 0.124 Uiso 1 1 calc R U . . .
H23B H 1.37204 0.635485 0.056401 0.124 Uiso 1 1 calc R U . . .
H23C H 1.198063 0.671876 0.056377 0.124 Uiso 1 1 calc R U . . .
C24 C 1.3350(15) 0.4330(10) 0.1744(9) 0.080(4) Uani 1 1 d . . . . .
H24A H 1.320812 0.397711 0.233564 0.121 Uiso 1 1 calc R U . . .
H24B H 1.440056 0.454937 0.154043 0.121 Uiso 1 1 calc R U . . .
H24C H 1.310943 0.379108 0.146042 0.121 Uiso 1 1 calc R U . . .
C25 C 1.0659(13) 0.8097(10) 0.4671(8) 0.067(3) Uani 1 1 d . . . . .
H25A H 1.15163 0.859887 0.449576 0.101 Uiso 1 1 calc R U . . .
H25B H 1.087583 0.744274 0.510959 0.101 Uiso 1 1 calc R U . . .
H25C H 0.975521 0.850847 0.487576 0.101 Uiso 1 1 calc R U . . .
C26 C 1.0395(11) 0.7702(9) 0.3954(7) 0.055(3) Uani 1 1 d . . . . .
C27 C 1.0974(11) 0.6608(8) 0.3952(7) 0.053(3) Uani 1 1 d . . . . .
H27 H 1.16408 0.628765 0.432338 0.063 Uiso 1 1 calc R U . . .
C28 C 1.0673(12) 0.5933(8) 0.3461(7) 0.051(3) Uani 1 1 d . . . . .
C29 C 1.1175(14) 0.4684(9) 0.3726(8) 0.069(3) Uani 1 1 d . . . . .
H29A H 1.040341 0.420693 0.367163 0.104 Uiso 1 1 calc R U . . .
H29B H 1.131234 0.449555 0.429868 0.104 Uiso 1 1 calc R U . . .
H29C H 1.212975 0.455163 0.337519 0.104 Uiso 1 1 calc R U . . .
N1 N 0.9667(9) 0.8351(7) 0.3381(6) 0.053(2) Uani 1 1 d . . . . .
N2 N 1.0012(10) 0.6298(7) 0.2809(6) 0.054(2) Uani 1 1 d . . . . .
Cl1 Cl 1.2202(4) 0.8503(3) 0.1576(2) 0.0858(11) Uani 1 1 d . . . . .
Ti1 Ti 0.9756(2) 0.80169(16) 0.22344(12) 0.0536(7) Uani 1 1 d . . . . .
O1 O 0.9606(18) 0.7605(11) 0.1175(10) 0.071(4) Uani 0.566(9) 1 d . . P A 1
O2 O 0.8020(14) 0.8843(10) 0.2123(7) 0.055(4) Uani 0.566(9) 1 d . . P A 1
C30 C 0.850(3) 0.771(2) 0.0864(14) 0.071(7) Uani 0.566(9) 1 d . . P A 1
H30 H 0.886796 0.84329 0.047026 0.086 Uiso 0.566(9) 1 calc R U P A 1
C31 C 0.711(4) 0.824(2) 0.1099(13) 0.054(6) Uani 0.566(9) 1 d . . P A 1
C32 C 0.619(2) 0.849(2) 0.0378(15) 0.086(8) Uani 0.566(9) 1 d . . P A 1
H32A H 0.64828 0.919693 -0.004192 0.103 Uiso 0.566(9) 1 calc R U P A 1
H32B H 0.508789 0.849993 0.057826 0.103 Uiso 0.566(9) 1 calc R U P A 1
C33 C 0.676(3) 0.739(2) 0.0053(16) 0.084(8) Uani 0.566(9) 1 d . . P A 1
H33A H 0.616441 0.672775 0.038331 0.101 Uiso 0.566(9) 1 calc R U P A 1
H33B H 0.666435 0.752052 -0.052901 0.101 Uiso 0.566(9) 1 calc R U P A 1
C34 C 0.847(4) 0.719(2) 0.0151(18) 0.071(8) Uani 0.566(9) 1 d . . P A 1
H34A H 0.875393 0.637359 0.028872 0.085 Uiso 0.566(9) 1 calc R U P A 1
H34B H 0.914829 0.758185 -0.035445 0.085 Uiso 0.566(9) 1 calc R U P A 1
C35 C 0.725(2) 0.9296(17) 0.1434(15) 0.051(6) Uani 0.566(9) 1 d . . P A 1
C36 C 0.823(2) 1.0218(16) 0.0828(16) 0.070(6) Uani 0.566(9) 1 d . . P A 1
H36A H 0.796553 1.039226 0.027391 0.084 Uiso 0.566(9) 1 calc R U P A 1
H36B H 0.931489 1.000796 0.079186 0.084 Uiso 0.566(9) 1 calc R U P A 1
C37 C 0.776(4) 1.132(2) 0.127(2) 0.089(11) Uani 0.566(9) 1 d . . P A 1
H37A H 0.848779 1.136755 0.161699 0.106 Uiso 0.566(9) 1 calc R U P A 1
H37B H 0.773226 1.204325 0.084378 0.106 Uiso 0.566(9) 1 calc R U P A 1
C38 C 0.630(3) 1.108(2) 0.175(2) 0.102(9) Uani 0.566(9) 1 d . . P A 1
H38A H 0.55752 1.167945 0.154315 0.122 Uiso 0.566(9) 1 calc R U P A 1
H38B H 0.632463 1.106355 0.232503 0.122 Uiso 0.566(9) 1 calc R U P A 1
C39 C 0.5791(19) 0.9946(18) 0.1719(14) 0.061(6) Uani 0.566(9) 1 d . . P A 1
H39A H 0.509115 1.005304 0.132557 0.073 Uiso 0.566(9) 1 calc R U P A 1
H39B H 0.527289 0.95286 0.226756 0.073 Uiso 0.566(9) 1 calc R U P A 1
O1A O 0.9176(18) 0.9740(14) 0.1721(10) 0.059(5) Uani 0.434(9) 1 d . . P A 2
O2A O 0.8191(19) 0.7685(13) 0.1793(11) 0.059(5) Uani 0.434(9) 1 d . . P A 2
C30A C 0.797(3) 1.0113(19) 0.147(2) 0.073(5) Uani 0.434(9) 1 d D . P A 2
H30A H 0.747314 1.02311 0.201484 0.088 Uiso 0.434(9) 1 calc R U P A 2
C31A C 0.667(4) 0.9429(18) 0.142(3) 0.073(5) Uani 0.434(9) 1 d D . P A 2
C32A C 0.576(3) 1.0322(16) 0.0882(17) 0.073(5) Uani 0.434(9) 1 d D . P A 2
H32C H 0.617319 1.039869 0.029338 0.088 Uiso 0.434(9) 1 calc R U P A 2
H32D H 0.469237 1.010944 0.099315 0.088 Uiso 0.434(9) 1 calc R U P A 2
C33A C 0.589(3) 1.1431(19) 0.111(2) 0.073(5) Uani 0.434(9) 1 d D . P A 2
H33C H 0.553511 1.209971 0.071315 0.088 Uiso 0.434(9) 1 calc R U P A 2
H33D H 0.537687 1.141764 0.167502 0.088 Uiso 0.434(9) 1 calc R U P A 2
C34A C 0.761(3) 1.1327(17) 0.101(3) 0.073(5) Uani 0.434(9) 1 d D . P A 2
H34C H 0.807996 1.14789 0.042778 0.088 Uiso 0.434(9) 1 calc R U P A 2
H34D H 0.797965 1.187287 0.125799 0.088 Uiso 0.434(9) 1 calc R U P A 2
C35A C 0.737(4) 0.841(4) 0.1141(18) 0.080(6) Uani 0.434(9) 1 d D . P A 2
C36A C 0.849(2) 0.8583(19) 0.0328(17) 0.080(6) Uani 0.434(9) 1 d D . P A 2
H36C H 0.815105 0.921847 -0.009805 0.096 Uiso 0.434(9) 1 calc R U P A 2
H36D H 0.950543 0.872874 0.039805 0.096 Uiso 0.434(9) 1 calc R U P A 2
C37A C 0.846(4) 0.746(3) 0.011(3) 0.080(6) Uani 0.434(9) 1 d D . P A 2
H37C H 0.861008 0.758743 -0.049371 0.096 Uiso 0.434(9) 1 calc R U P A 2
H37D H 0.929837 0.695174 0.030686 0.096 Uiso 0.434(9) 1 calc R U P A 2
C38A C 0.696(3) 0.689(2) 0.051(2) 0.080(6) Uani 0.434(9) 1 d D . P A 2
H38C H 0.634935 0.688806 0.00851 0.096 Uiso 0.434(9) 1 calc R U P A 2
H38D H 0.711537 0.610296 0.08236 0.096 Uiso 0.434(9) 1 calc R U P A 2
C39A C 0.619(2) 0.763(2) 0.1068(18) 0.080(6) Uani 0.434(9) 1 d D . P A 2
H39C H 0.535222 0.808487 0.083738 0.096 Uiso 0.434(9) 1 calc R U P A 2
H39D H 0.578229 0.714831 0.161748 0.096 Uiso 0.434(9) 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 1.407(14) . ?
C1 N1 1.423(13) . ?
C1 C2 1.443(13) . ?
C2 C3 1.383(14) . ?
C2 C7 1.516(14) . ?
C3 C4 1.355(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(16) . ?
C5 H5 0.9500 . ?
C6 C10 1.535(14) . ?
C7 C9 1.532(14) . ?
C7 C8 1.580(15) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.46(2) . ?
C10 C11 1.554(17) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.379(15) . ?
C13 C14 1.414(15) . ?
C13 N2 1.476(13) . ?
C14 C15 1.393(16) . ?
C14 C19 1.533(17) . ?
C15 C16 1.370(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(15) . ?
C17 H17 0.9500 . ?
C18 C22 1.514(16) . ?
C19 C20 1.539(19) . ?
C19 C21 1.547(17) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.549(15) . ?
C22 C23 1.550(17) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.505(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N1 1.338(14) . ?
C26 C27 1.401(14) . ?
C27 C28 1.405(14) . ?
C27 H27 0.9500 . ?
C28 N2 1.327(13) . ?
C28 C29 1.536(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N1 Ti1 2.102(10) . ?
N2 Ti1 2.093(9) . ?
Cl1 Ti1 2.326(4) . ?
Ti1 O2 1.812(12) . ?
Ti1 O2A 1.851(15) . ?
Ti1 O1 2.047(16) . ?
Ti1 O1A 2.129(17) . ?
O1 C30 1.21(2) . ?
O2 C35 1.45(3) . ?
C30 C31 1.40(4) . ?
C30 C34 1.53(3) . ?
C30 H30 1.0000 . ?
C31 C32 1.58(4) . ?
C31 C35 1.58(3) . ?
C32 C33 1.60(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.58(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.52(3) . ?
C35 C39 1.55(3) . ?
C36 C37 1.71(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.42(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.52(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O1A C30A 1.25(2) . ?
O2A C35A 1.51(5) . ?
C30A C34A 1.530(2) . ?
C30A C31A 1.530(2) . ?
C30A H30A 1.0000 . ?
C31A C35A 1.50(6) . ?
C31A C32A 1.530(2) . ?
C32A C33A 1.530(2) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.530(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C39A 1.530(2) . ?
C35A C36A 1.530(2) . ?
C36A C37A 1.530(2) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.530(2) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.530(2) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 N1 119.1(9) . . ?
C6 C1 C2 119.2(10) . . ?
N1 C1 C2 121.3(9) . . ?
C3 C2 C1 117.4(10) . . ?
C3 C2 C7 120.5(9) . . ?
C1 C2 C7 122.1(9) . . ?
C4 C3 C2 123.0(11) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 120.1(11) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.2(11) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.1(10) . . ?
C5 C6 C10 120.1(10) . . ?
C1 C6 C10 119.6(10) . . ?
C2 C7 C9 110.8(9) . . ?
C2 C7 C8 110.3(9) . . ?
C9 C7 C8 110.9(9) . . ?
C2 C7 H7 108.3 . . ?
C9 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
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 . . ?
C12 C10 C6 113.5(12) . . ?
C12 C10 C11 110.8(11) . . ?
C6 C10 C11 111.8(11) . . ?
C12 C10 H10 106.8 . . ?
C6 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
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 121.2(10) . . ?
C18 C13 N2 121.9(10) . . ?
C14 C13 N2 116.7(9) . . ?
C15 C14 C13 118.8(11) . . ?
C15 C14 C19 119.8(11) . . ?
C13 C14 C19 121.4(10) . . ?
C16 C15 C14 120.1(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.0(12) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 120.5(12) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118.4(12) . . ?
C13 C18 C22 124.6(10) . . ?
C17 C18 C22 117.0(11) . . ?
C14 C19 C20 113.0(12) . . ?
C14 C19 C21 114.4(11) . . ?
C20 C19 C21 109.7(11) . . ?
C14 C19 H19 106.4 . . ?
C20 C19 H19 106.4 . . ?
C21 C19 H19 106.4 . . ?
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 112.1(10) . . ?
C18 C22 C23 111.7(11) . . ?
C24 C22 C23 110.1(10) . . ?
C18 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
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 124.2(10) . . ?
N1 C26 C25 121.9(9) . . ?
C27 C26 C25 113.9(11) . . ?
C26 C27 C28 127.0(11) . . ?
C26 C27 H27 116.5 . . ?
C28 C27 H27 116.5 . . ?
N2 C28 C27 125.1(9) . . ?
N2 C28 C29 119.9(9) . . ?
C27 C28 C29 115.0(10) . . ?
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 117.7(9) . . ?
C26 N1 Ti1 122.6(7) . . ?
C1 N1 Ti1 119.5(7) . . ?
C28 N2 C13 119.6(9) . . ?
C28 N2 Ti1 122.5(7) . . ?
C13 N2 Ti1 117.4(7) . . ?
O2 Ti1 O1 86.9(6) . . ?
O2 Ti1 N2 128.0(5) . . ?
O2A Ti1 N2 89.5(5) . . ?
O1 Ti1 N2 89.5(5) . . ?
O2 Ti1 N1 89.7(5) . . ?
O2A Ti1 N1 128.5(6) . . ?
O1 Ti1 N1 173.3(5) . . ?
N2 Ti1 N1 88.0(3) . . ?
O2A Ti1 O1A 85.5(6) . . ?
N2 Ti1 O1A 172.1(5) . . ?
N1 Ti1 O1A 90.4(5) . . ?
O2 Ti1 Cl1 128.4(4) . . ?
O2A Ti1 Cl1 128.4(6) . . ?
O1 Ti1 Cl1 84.4(5) . . ?
N2 Ti1 Cl1 102.7(3) . . ?
N1 Ti1 Cl1 102.2(3) . . ?
O1A Ti1 Cl1 85.2(5) . . ?
C30 O1 Ti1 126.4(14) . . ?
C35 O2 Ti1 133.0(12) . . ?
O1 C30 C31 127(2) . . ?
O1 C30 C34 121(2) . . ?
C31 C30 C34 112(2) . . ?
O1 C30 H30 90.7 . . ?
C31 C30 H30 90.7 . . ?
C34 C30 H30 90.7 . . ?
C30 C31 C32 109.0(19) . . ?
C30 C31 C35 114(2) . . ?
C32 C31 C35 114(2) . . ?
C31 C32 C33 97(2) . . ?
C31 C32 H32A 112.3 . . ?
C33 C32 H32A 112.3 . . ?
C31 C32 H32B 112.3 . . ?
C33 C32 H32B 112.3 . . ?
H32A C32 H32B 109.9 . . ?
C34 C33 C32 105.6(17) . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
C30 C34 C33 102(2) . . ?
C30 C34 H34A 111.4 . . ?
C33 C34 H34A 111.4 . . ?
C30 C34 H34B 111.4 . . ?
C33 C34 H34B 111.4 . . ?
H34A C34 H34B 109.3 . . ?
O2 C35 C36 107.2(17) . . ?
O2 C35 C39 109.1(19) . . ?
C36 C35 C39 103.6(17) . . ?
O2 C35 C31 103.9(18) . . ?
C36 C35 C31 114.0(19) . . ?
C39 C35 C31 118.6(19) . . ?
C35 C36 C37 101.0(19) . . ?
C35 C36 H36A 111.6 . . ?
C37 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C37 C36 H36B 111.6 . . ?
H36A C36 H36B 109.4 . . ?
C38 C37 C36 104.8(19) . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 111(2) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C35 105.3(17) . . ?
C38 C39 H39A 110.7 . . ?
C35 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
C35 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C30A O1A Ti1 126.6(15) . . ?
C35A O2A Ti1 130.7(14) . . ?
O1A C30A C34A 127.3(19) . . ?
O1A C30A C31A 127.4(19) . . ?
C34A C30A C31A 104.53(19) . . ?
O1A C30A H30A 92.8 . . ?
C34A C30A H30A 92.8 . . ?
C31A C30A H30A 92.8 . . ?
C35A C31A C30A 107(3) . . ?
C35A C31A C32A 121(3) . . ?
C30A C31A C32A 102.1(14) . . ?
C33A C32A C31A 106(2) . . ?
C33A C32A H32C 110.5 . . ?
C31A C32A H32C 110.5 . . ?
C33A C32A H32D 110.5 . . ?
C31A C32A H32D 110.5 . . ?
H32C C32A H32D 108.7 . . ?
C34A C33A C32A 93.9(19) . . ?
C34A C33A H33C 112.9 . . ?
C32A C33A H33C 112.9 . . ?
C34A C33A H33D 112.9 . . ?
C32A C33A H33D 112.9 . . ?
H33C C33A H33D 110.4 . . ?
C30A C34A C33A 106.2(17) . . ?
C30A C34A H34C 110.5 . . ?
C33A C34A H34C 110.5 . . ?
C30A C34A H34D 110.5 . . ?
C33A C34A H34D 110.5 . . ?
H34C C34A H34D 108.7 . . ?
C31A C35A O2A 109(2) . . ?
C31A C35A C39A 113(3) . . ?
O2A C35A C39A 104(3) . . ?
C31A C35A C36A 119(3) . . ?
O2A C35A C36A 106(3) . . ?
C39A C35A C36A 104.53(19) . . ?
C35A C36A C37A 103(2) . . ?
C35A C36A H36C 111.2 . . ?
C37A C36A H36C 111.2 . . ?
C35A C36A H36D 111.2 . . ?
C37A C36A H36D 111.2 . . ?
H36C C36A H36D 109.1 . . ?
C38A C37A C36A 110(2) . . ?
C38A C37A H37C 109.6 . . ?
C36A C37A H37C 109.6 . . ?
C38A C37A H37D 109.6 . . ?
C36A C37A H37D 109.6 . . ?
H37C C37A H37D 108.1 . . ?
C37A C38A C39A 103(2) . . ?
C37A C38A H38C 111.1 . . ?
C39A C38A H38C 111.1 . . ?
C37A C38A H38D 111.1 . . ?
C39A C38A H38D 111.1 . . ?
H38C C38A H38D 109.1 . . ?
C35A C39A C38A 108.5(18) . . ?
C35A C39A H39C 110.0 . . ?
C38A C39A H39C 110.0 . . ?
C35A C39A H39D 110.0 . . ?
C38A C39A H39D 110.0 . . ?
H39C C39A H39D 108.4 . . ?

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 1.5(16) . . . . ?
N1 C1 C2 C3 174.4(10) . . . . ?
C6 C1 C2 C7 -179.7(10) . . . . ?
N1 C1 C2 C7 -6.8(16) . . . . ?
C1 C2 C3 C4 -0.8(17) . . . . ?
C7 C2 C3 C4 -179.7(11) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C10 176.8(13) . . . . ?
N1 C1 C6 C5 -174.8(12) . . . . ?
C2 C1 C6 C5 -1.8(19) . . . . ?
N1 C1 C6 C10 9.6(18) . . . . ?
C2 C1 C6 C10 -177.4(11) . . . . ?
C3 C2 C7 C9 55.8(13) . . . . ?
C1 C2 C7 C9 -123.0(11) . . . . ?
C3 C2 C7 C8 -67.4(12) . . . . ?
C1 C2 C7 C8 113.8(11) . . . . ?
C5 C6 C10 C12 -90.2(16) . . . . ?
C1 C6 C10 C12 85.4(15) . . . . ?
C5 C6 C10 C11 36.1(18) . . . . ?
C1 C6 C10 C11 -148.4(12) . . . . ?
C18 C13 C14 C15 -0.4(17) . . . . ?
N2 C13 C14 C15 175.8(11) . . . . ?
C18 C13 C14 C19 178.3(11) . . . . ?
N2 C13 C14 C19 -5.5(16) . . . . ?
C13 C14 C15 C16 -0.7(19) . . . . ?
C19 C14 C15 C16 -179.4(13) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C14 C13 C18 C17 -0.1(17) . . . . ?
N2 C13 C18 C17 -176.1(10) . . . . ?
C14 C13 C18 C22 -178.9(10) . . . . ?
N2 C13 C18 C22 5.1(18) . . . . ?
C16 C17 C18 C13 1.8(19) . . . . ?
C16 C17 C18 C22 -179.4(12) . . . . ?
C15 C14 C19 C20 100.0(14) . . . . ?
C13 C14 C19 C20 -78.6(14) . . . . ?
C15 C14 C19 C21 -26.5(18) . . . . ?
C13 C14 C19 C21 154.9(12) . . . . ?
C13 C18 C22 C24 119.3(13) . . . . ?
C17 C18 C22 C24 -59.4(15) . . . . ?
C13 C18 C22 C23 -116.6(13) . . . . ?
C17 C18 C22 C23 64.7(14) . . . . ?
N1 C26 C27 C28 -12.4(17) . . . . ?
C25 C26 C27 C28 167.4(10) . . . . ?
C26 C27 C28 N2 13.3(17) . . . . ?
C26 C27 C28 C29 -166.8(10) . . . . ?
C27 C26 N1 C1 168.9(9) . . . . ?
C25 C26 N1 C1 -10.8(14) . . . . ?
C27 C26 N1 Ti1 -16.3(13) . . . . ?
C25 C26 N1 Ti1 163.9(7) . . . . ?
C6 C1 N1 C26 -98.1(12) . . . . ?
C2 C1 N1 C26 89.0(12) . . . . ?
C6 C1 N1 Ti1 86.9(11) . . . . ?
C2 C1 N1 Ti1 -86.0(11) . . . . ?
C27 C28 N2 C13 -173.5(10) . . . . ?
C29 C28 N2 C13 6.6(15) . . . . ?
C27 C28 N2 Ti1 14.9(14) . . . . ?
C29 C28 N2 Ti1 -165.0(8) . . . . ?
C18 C13 N2 C28 -84.4(13) . . . . ?
C14 C13 N2 C28 99.4(12) . . . . ?
C18 C13 N2 Ti1 87.6(11) . . . . ?
C14 C13 N2 Ti1 -88.6(10) . . . . ?
O1 Ti1 O2 C35 -18.7(15) . . . . ?
N2 Ti1 O2 C35 -105.7(15) . . . . ?
N1 Ti1 O2 C35 167.1(15) . . . . ?
Cl1 Ti1 O2 C35 61.6(16) . . . . ?
Ti1 O1 C30 C31 7(4) . . . . ?
Ti1 O1 C30 C34 -169.9(16) . . . . ?
O1 C30 C31 C32 163(2) . . . . ?
C34 C30 C31 C32 -19(3) . . . . ?
O1 C30 C31 C35 35(4) . . . . ?
C34 C30 C31 C35 -148(2) . . . . ?
C30 C31 C32 C33 34(2) . . . . ?
C35 C31 C32 C33 163.0(19) . . . . ?
C31 C32 C33 C34 -37(2) . . . . ?
O1 C30 C34 C33 172(2) . . . . ?
C31 C30 C34 C33 -6(3) . . . . ?
C32 C33 C34 C30 27(3) . . . . ?
Ti1 O2 C35 C36 -68(2) . . . . ?
Ti1 O2 C35 C39 -179.7(12) . . . . ?
Ti1 O2 C35 C31 53(2) . . . . ?
C30 C31 C35 O2 -58(2) . . . . ?
C32 C31 C35 O2 175.4(17) . . . . ?
C30 C31 C35 C36 58(3) . . . . ?
C32 C31 C35 C36 -68(3) . . . . ?
C30 C31 C35 C39 -180(2) . . . . ?
C32 C31 C35 C39 54(3) . . . . ?
O2 C35 C36 C37 -80(2) . . . . ?
C39 C35 C36 C37 35(2) . . . . ?
C31 C35 C36 C37 166(2) . . . . ?
C35 C36 C37 C38 -24(3) . . . . ?
C36 C37 C38 C39 3(3) . . . . ?
C37 C38 C39 C35 20(3) . . . . ?
O2 C35 C39 C38 78(2) . . . . ?
C36 C35 C39 C38 -36(3) . . . . ?
C31 C35 C39 C38 -163(2) . . . . ?
N2 Ti1 O2A C35A -169(2) . . . . ?
N1 Ti1 O2A C35A 104(2) . . . . ?
O1A Ti1 O2A C35A 17(2) . . . . ?
Cl1 Ti1 O2A C35A -63(2) . . . . ?
Ti1 O1A C30A C34A -173(3) . . . . ?
Ti1 O1A C30A C31A -4(5) . . . . ?
O1A C30A C31A C35A -39(5) . . . . ?
C34A C30A C31A C35A 132(3) . . . . ?
O1A C30A C31A C32A -167(3) . . . . ?
C34A C30A C31A C32A 4(4) . . . . ?
C35A C31A C32A C33A -153(2) . . . . ?
C30A C31A C32A C33A -35(4) . . . . ?
C31A C32A C33A C34A 50(3) . . . . ?
O1A C30A C34A C33A -161(3) . . . . ?
C31A C30A C34A C33A 28(4) . . . . ?
C32A C33A C34A C30A -47(3) . . . . ?
C30A C31A C35A O2A 64(3) . . . . ?
C32A C31A C35A O2A -180(2) . . . . ?
C30A C31A C35A C39A 179(3) . . . . ?
C32A C31A C35A C39A -65(4) . . . . ?
C30A C31A C35A C36A -57(4) . . . . ?
C32A C31A C35A C36A 58(4) . . . . ?
Ti1 O2A C35A C31A -59(3) . . . . ?
Ti1 O2A C35A C39A -179.5(15) . . . . ?
Ti1 O2A C35A C36A 70(2) . . . . ?
C31A C35A C36A C37A -160(3) . . . . ?
O2A C35A C36A C37A 77(3) . . . . ?
C39A C35A C36A C37A -32(4) . . . . ?
C35A C36A C37A C38A 26(5) . . . . ?
C36A C37A C38A C39A -8(5) . . . . ?
C31A C35A C39A C38A 160(3) . . . . ?
O2A C35A C39A C38A -82(2) . . . . ?
C36A C35A C39A C38A 29(4) . . . . ?
C37A C38A C39A C35A -13(4) . . . . ?


# start Validation Reply Form
_vrf_PLAT029_za179               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.945 Why?  
RESPONSE: The crystal was small and the measurment time was quite long 
(exposure time 0.6 min, total time of measurment -36 h). Due to the, fact 
the last frames were very bad (problem withe the cryostytem and ice), 
and were omitted.
;
_vrf_PLAT084_za179               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: The crystal was very small and not very good quality.
;
_vrf_PLAT341_za179               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01732 Ang.
RESPONSE: Disorder model of two cyclopentyl ring.
;
_vrf_RINTA01_za179               
;
PROBLEM: The value of Rint is greater than 0.12 Rint given   0.126
RESPONSE: The crystal was very small and not very good quality.
;
_vrf_PLAT020_za179               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.126 Report
RESPONSE: The crystal was very small and not very good quality.
;
_vrf_PLAT026_za179               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        44% Check 
RESPONSE: The crystal was very small and not very good quality.
;
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2024966'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_date             2020-12-15T12:24:18-00:00
_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 H72 Cl1 N2 O1 P2 Si1 Ti1'
_chemical_formula_sum            'C43 H72 Cl N2 O P2 Si Ti'
_chemical_formula_weight         806.4

#----------------------------------------------------------------------------#
#                   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                   21.3211(7)
_cell_length_b                   16.2782(4)
_cell_length_c                   25.8200(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.309(3)
_cell_angle_gamma                90
_cell_volume                     8936.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14865
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      29.33
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       cubic
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480

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

_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.934

#----------------------------------------------------------------------------#
#                   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      
; 200 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_number            49311
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             21391
_reflns_number_gt                11893
_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)+(0.0938P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21391
_refine_ls_number_parameters     953
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   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 0.62631(13) 0.01829(18) 0.57288(11) 0.0246(6) Uani 1 1 d . . . . .
C2 C 0.62020(13) -0.00337(19) 0.51963(12) 0.0258(6) Uani 1 1 d . . . . .
C3 C 0.57512(14) -0.06180(19) 0.50320(12) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.569935 -0.076028 0.467453 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53823(14) -0.0990(2) 0.53742(13) 0.0320(7) Uani 1 1 d . . . . .
H4 H 0.508009 -0.138876 0.525348 0.038 Uiso 1 1 calc R U . . .
C5 C 0.54490(14) -0.0787(2) 0.58983(12) 0.0304(7) Uani 1 1 d . . . . .
H5 H 0.51954 -0.105555 0.613382 0.037 Uiso 1 1 calc R U . . .
C6 C 0.58790(13) -0.01993(19) 0.60825(12) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.66349(14) 0.0294(2) 0.48042(12) 0.0289(7) Uani 1 1 d . . . . .
H7 H 0.689678 0.074358 0.497306 0.035 Uiso 1 1 calc R U . . .
C8 C 0.70739(15) -0.0398(2) 0.46588(12) 0.0332(7) Uani 1 1 d . . . . .
H8A H 0.732577 -0.058378 0.497 0.05 Uiso 1 1 calc R U . . .
H8B H 0.73534 -0.019703 0.440234 0.05 Uiso 1 1 calc R U . . .
H8C H 0.682354 -0.085832 0.451085 0.05 Uiso 1 1 calc R U . . .
C9 C 0.62853(15) 0.0641(2) 0.43112(12) 0.0349(8) Uani 1 1 d . . . . .
H9A H 0.601897 0.021144 0.414387 0.052 Uiso 1 1 calc R U . . .
H9B H 0.659085 0.082739 0.407157 0.052 Uiso 1 1 calc R U . . .
H9C H 0.602247 0.110455 0.440316 0.052 Uiso 1 1 calc R U . . .
C10 C 0.59162(14) 0.00508(19) 0.66518(12) 0.0287(7) Uani 1 1 d . . . . .
H10 H 0.637037 0.013631 0.676493 0.034 Uiso 1 1 calc R U . . .
C11 C 0.56619(15) -0.0593(2) 0.70110(12) 0.0363(8) Uani 1 1 d . . . . .
H11A H 0.575503 -0.042624 0.737328 0.055 Uiso 1 1 calc R U . . .
H11B H 0.586153 -0.112423 0.69523 0.055 Uiso 1 1 calc R U . . .
H11C H 0.52057 -0.064359 0.693822 0.055 Uiso 1 1 calc R U . . .
C12 C 0.55785(17) 0.0859(2) 0.67296(13) 0.0420(9) Uani 1 1 d . . . . .
H12A H 0.577968 0.129652 0.654044 0.063 Uiso 1 1 calc R U . . .
H12B H 0.560121 0.099388 0.710047 0.063 Uiso 1 1 calc R U . . .
H12C H 0.513696 0.080869 0.659796 0.063 Uiso 1 1 calc R U . . .
C13 C 0.87020(13) 0.13470(18) 0.59841(11) 0.0242(6) Uani 1 1 d . . . . .
C14 C 0.91043(14) 0.17200(19) 0.63710(12) 0.0266(7) Uani 1 1 d . . . . .
C15 C 0.97522(14) 0.16687(19) 0.63280(12) 0.0302(7) Uani 1 1 d . . . . .
H15 H 1.003052 0.190681 0.659088 0.036 Uiso 1 1 calc R U . . .
C16 C 0.99983(15) 0.1281(2) 0.59134(13) 0.0347(8) Uani 1 1 d . . . . .
H16 H 1.044051 0.125966 0.588997 0.042 Uiso 1 1 calc R U . . .
C17 C 0.95949(14) 0.09216(19) 0.55299(12) 0.0303(7) Uani 1 1 d . . . . .
H17 H 0.976406 0.066063 0.52423 0.036 Uiso 1 1 calc R U . . .
C18 C 0.89443(14) 0.09397(18) 0.55624(11) 0.0255(6) Uani 1 1 d . . . . .
C19 C 0.88665(14) 0.22174(19) 0.68156(12) 0.0287(7) Uani 1 1 d . . . . .
H19 H 0.83981 0.225694 0.676216 0.034 Uiso 1 1 calc R U . . .
C20 C 0.90353(17) 0.1824(2) 0.73455(12) 0.0378(8) Uani 1 1 d . . . . .
H20A H 0.883494 0.128332 0.735866 0.057 Uiso 1 1 calc R U . . .
H20B H 0.888648 0.217526 0.761904 0.057 Uiso 1 1 calc R U . . .
H20C H 0.949279 0.176108 0.739836 0.057 Uiso 1 1 calc R U . . .
C21 C 0.91400(15) 0.3093(2) 0.68259(13) 0.0332(7) Uani 1 1 d . . . . .
H21A H 0.959714 0.306657 0.689986 0.05 Uiso 1 1 calc R U . . .
H21B H 0.895423 0.341378 0.709658 0.05 Uiso 1 1 calc R U . . .
H21C H 0.904271 0.335479 0.648768 0.05 Uiso 1 1 calc R U . . .
C22 C 0.85120(14) 0.05633(18) 0.51283(11) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.814333 0.031658 0.528884 0.031 Uiso 1 1 calc R U . . .
C23 C 0.88202(14) -0.0113(2) 0.48202(12) 0.0306(7) Uani 1 1 d . . . . .
H23A H 0.914867 0.01281 0.462208 0.046 Uiso 1 1 calc R U . . .
H23B H 0.85013 -0.03735 0.458081 0.046 Uiso 1 1 calc R U . . .
H23C H 0.900723 -0.052642 0.506087 0.046 Uiso 1 1 calc R U . . .
C24 C 0.82635(15) 0.1236(2) 0.47470(12) 0.0336(7) Uani 1 1 d . . . . .
H24A H 0.79908 0.161116 0.492393 0.05 Uiso 1 1 calc R U . . .
H24B H 0.802291 0.098103 0.445091 0.05 Uiso 1 1 calc R U . . .
H24C H 0.861847 0.15424 0.462353 0.05 Uiso 1 1 calc R U . . .
C25 C 0.59711(13) 0.18374(19) 0.55532(12) 0.0298(7) Uani 1 1 d . . . . .
H25A H 0.597351 0.193007 0.517835 0.045 Uiso 1 1 calc R U . . .
H25B H 0.586207 0.234984 0.572434 0.045 Uiso 1 1 calc R U . . .
H25C H 0.565985 0.141436 0.561905 0.045 Uiso 1 1 calc R U . . .
C26 C 0.66159(13) 0.15565(18) 0.57661(11) 0.0244(6) Uani 1 1 d . . . . .
C27 C 0.70803(13) 0.21650(19) 0.57809(11) 0.0258(6) Uani 1 1 d . . . . .
H27 H 0.693151 0.271415 0.574901 0.031 Uiso 1 1 calc R U . . .
C28 C 0.77324(14) 0.20737(18) 0.58361(11) 0.0252(6) Uani 1 1 d . . . . .
C29 C 0.80999(14) 0.28165(19) 0.56935(12) 0.0298(7) Uani 1 1 d . . . . .
H29A H 0.813741 0.319775 0.598789 0.045 Uiso 1 1 calc R U . . .
H29B H 0.788167 0.308908 0.539313 0.045 Uiso 1 1 calc R U . . .
H29C H 0.852029 0.264739 0.560622 0.045 Uiso 1 1 calc R U . . .
C30 C 0.72695(17) -0.0882(3) 0.78785(14) 0.0508(10) Uani 1 1 d . . . . .
H30A H 0.722481 -0.143755 0.773439 0.076 Uiso 1 1 calc R U . . .
H30B H 0.699231 -0.050557 0.767235 0.076 Uiso 1 1 calc R U . . .
H30C H 0.715405 -0.088375 0.823878 0.076 Uiso 1 1 calc R U . . .
C31 C 0.81842(17) 0.0469(2) 0.82120(12) 0.0378(8) Uani 1 1 d . . . . .
H31A H 0.803075 0.04109 0.855849 0.057 Uiso 1 1 calc R U . . .
H31B H 0.793741 0.088977 0.801687 0.057 Uiso 1 1 calc R U . . .
H31C H 0.862799 0.063136 0.824484 0.057 Uiso 1 1 calc R U . . .
C32 C 0.86097(18) -0.1282(2) 0.82491(13) 0.0450(9) Uani 1 1 d . . . . .
H32A H 0.851528 -0.125267 0.861427 0.068 Uiso 1 1 calc R U . . .
H32B H 0.905302 -0.114427 0.821935 0.068 Uiso 1 1 calc R U . . .
H32C H 0.852757 -0.18397 0.811795 0.068 Uiso 1 1 calc R U . . .
C33 C 0.90389(15) -0.1171(2) 0.61487(13) 0.0326(7) Uani 1 1 d . . . . .
H33 H 0.883619 -0.078675 0.58841 0.039 Uiso 1 1 calc R U . . .
C34 C 0.96375(15) -0.0733(2) 0.63739(14) 0.0424(9) Uani 1 1 d . . . . .
H34A H 0.98535 -0.107931 0.664186 0.064 Uiso 1 1 calc R U . . .
H34B H 0.952368 -0.020827 0.65274 0.064 Uiso 1 1 calc R U . . .
H34C H 0.991688 -0.063281 0.609607 0.064 Uiso 1 1 calc R U . . .
C35 C 0.92218(17) -0.1935(2) 0.58461(14) 0.0421(9) Uani 1 1 d . . . . .
H35A H 0.949737 -0.177361 0.55765 0.063 Uiso 1 1 calc R U . . .
H35B H 0.884151 -0.219478 0.568412 0.063 Uiso 1 1 calc R U . . .
H35C H 0.944334 -0.232432 0.608465 0.063 Uiso 1 1 calc R U . . .
C36 C 0.86236(15) -0.22808(19) 0.70149(12) 0.0312(7) Uani 1 1 d . . . . .
H36 H 0.835114 -0.225731 0.73133 0.037 Uiso 1 1 calc R U . . .
C37 C 0.93044(15) -0.2276(2) 0.72540(13) 0.0383(8) Uani 1 1 d . . . . .
H37A H 0.935429 -0.269688 0.752559 0.057 Uiso 1 1 calc R U . . .
H37B H 0.940304 -0.173542 0.740561 0.057 Uiso 1 1 calc R U . . .
H37C H 0.95906 -0.239384 0.698366 0.057 Uiso 1 1 calc R U . . .
C38 C 0.84684(16) -0.3100(2) 0.67362(13) 0.0361(8) Uani 1 1 d . . . . .
H38A H 0.871927 -0.315118 0.643497 0.054 Uiso 1 1 calc R U . . .
H38B H 0.802023 -0.311426 0.662027 0.054 Uiso 1 1 calc R U . . .
H38C H 0.856707 -0.355675 0.697605 0.054 Uiso 1 1 calc R U . . .
C39 C 0.76694(14) -0.13946(18) 0.62477(12) 0.0261(6) Uani 1 1 d . . . . .
C40 C 0.76221(15) -0.19220(19) 0.57541(12) 0.0312(7) Uani 1 1 d . . . . .
H40A H 0.778952 -0.162587 0.545922 0.037 Uiso 1 1 calc R U . . .
H40B H 0.785258 -0.244643 0.580957 0.037 Uiso 1 1 calc R U . . .
C41 C 0.69155(15) -0.2069(2) 0.56595(12) 0.0345(8) Uani 1 1 d . . . . .
H41A H 0.669536 -0.156743 0.5526 0.041 Uiso 1 1 calc R U . . .
H41B H 0.682469 -0.25249 0.54117 0.041 Uiso 1 1 calc R U . . .
C42 C 0.67280(16) -0.2289(2) 0.62005(13) 0.0363(8) Uani 1 1 d . . . . .
H42A H 0.680573 -0.287883 0.627474 0.044 Uiso 1 1 calc R U . . .
H42B H 0.627732 -0.217026 0.623298 0.044 Uiso 1 1 calc R U . . .
C43 C 0.71475(14) -0.1745(2) 0.65749(12) 0.0307(7) Uani 1 1 d . . . . .
H43A H 0.733534 -0.207403 0.686933 0.037 Uiso 1 1 calc R U . . .
H43B H 0.689808 -0.129334 0.671396 0.037 Uiso 1 1 calc R U . . .
C44 C 0.87540(13) 0.51940(19) 0.42249(12) 0.0256(6) Uani 1 1 d . . . . .
C45 C 0.87980(14) 0.55121(19) 0.47352(12) 0.0277(7) Uani 1 1 d . . . . .
C46 C 0.92667(14) 0.60818(19) 0.48706(12) 0.0302(7) Uani 1 1 d . . . . .
H46 H 0.930307 0.629438 0.521419 0.036 Uiso 1 1 calc R U . . .
C47 C 0.96822(15) 0.6349(2) 0.45199(13) 0.0331(7) Uani 1 1 d . . . . .
H47 H 0.998313 0.676335 0.461462 0.04 Uiso 1 1 calc R U . . .
C48 C 0.96525(15) 0.6005(2) 0.40314(13) 0.0356(8) Uani 1 1 d . . . . .
H48 H 0.994471 0.6177 0.379314 0.043 Uiso 1 1 calc R U . . .
C49 C 0.92054(14) 0.54117(19) 0.38769(12) 0.0292(7) Uani 1 1 d . . . . .
C50 C 0.83524(15) 0.5248(2) 0.51419(12) 0.0303(7) Uani 1 1 d . . . . .
H50 H 0.805793 0.482533 0.498104 0.036 Uiso 1 1 calc R U . . .
C51 C 0.87128(16) 0.4862(2) 0.56131(13) 0.0432(9) Uani 1 1 d . . . . .
H51A H 0.900036 0.526864 0.577987 0.065 Uiso 1 1 calc R U . . .
H51B H 0.895437 0.438984 0.550176 0.065 Uiso 1 1 calc R U . . .
H51C H 0.84152 0.467877 0.586057 0.065 Uiso 1 1 calc R U . . .
C52 C 0.79613(16) 0.5969(2) 0.53163(14) 0.0390(8) Uani 1 1 d . . . . .
H52A H 0.824133 0.639013 0.547627 0.059 Uiso 1 1 calc R U . . .
H52B H 0.767429 0.577656 0.55696 0.059 Uiso 1 1 calc R U . . .
H52C H 0.77173 0.620262 0.501481 0.059 Uiso 1 1 calc R U . . .
C53 C 0.92484(14) 0.4973(2) 0.33553(12) 0.0309(7) Uani 1 1 d . . . . .
H53 H 0.891773 0.453641 0.332567 0.037 Uiso 1 1 calc R U . . .
C54 C 0.98963(15) 0.4552(2) 0.33420(13) 0.0396(8) Uani 1 1 d . . . . .
H54A H 1.022622 0.497207 0.334609 0.059 Uiso 1 1 calc R U . . .
H54B H 0.990433 0.422256 0.302508 0.059 Uiso 1 1 calc R U . . .
H54C H 0.99694 0.419591 0.364638 0.059 Uiso 1 1 calc R U . . .
C55 C 0.91351(17) 0.5551(2) 0.28944(13) 0.0428(9) Uani 1 1 d . . . . .
H55A H 0.871678 0.579872 0.290024 0.064 Uiso 1 1 calc R U . . .
H55B H 0.916077 0.524213 0.257091 0.064 Uiso 1 1 calc R U . . .
H55C H 0.945496 0.598466 0.291525 0.064 Uiso 1 1 calc R U . . .
C56 C 0.62507(14) 0.43003(19) 0.39537(12) 0.0261(6) Uani 1 1 d . . . . .
C57 C 0.58447(14) 0.3959(2) 0.35564(12) 0.0284(7) Uani 1 1 d . . . . .
C58 C 0.52023(15) 0.4137(2) 0.35523(12) 0.0330(7) Uani 1 1 d . . . . .
H58 H 0.49209 0.391657 0.328505 0.04 Uiso 1 1 calc R U . . .
C59 C 0.49707(15) 0.4628(2) 0.39309(13) 0.0363(8) Uani 1 1 d . . . . .
H59 H 0.45348 0.475512 0.391643 0.044 Uiso 1 1 calc R U . . .
C60 C 0.53717(15) 0.4935(2) 0.43312(12) 0.0326(7) Uani 1 1 d . . . . .
H60 H 0.520617 0.525664 0.459625 0.039 Uiso 1 1 calc R U . . .
C61 C 0.60151(14) 0.47790(19) 0.43496(11) 0.0258(6) Uani 1 1 d . . . . .
C62 C 0.60618(15) 0.3378(2) 0.31448(12) 0.0326(7) Uani 1 1 d . . . . .
H62 H 0.652121 0.327421 0.322458 0.039 Uiso 1 1 calc R U . . .
C63 C 0.57204(16) 0.2545(2) 0.31520(14) 0.0409(8) Uani 1 1 d . . . . .
H63A H 0.577007 0.231253 0.350269 0.061 Uiso 1 1 calc R U . . .
H63B H 0.590149 0.216885 0.290732 0.061 Uiso 1 1 calc R U . . .
H63C H 0.527234 0.262459 0.305053 0.061 Uiso 1 1 calc R U . . .
C64 C 0.59742(17) 0.3755(2) 0.25977(13) 0.0404(8) Uani 1 1 d . . . . .
H64A H 0.553122 0.390125 0.251992 0.061 Uiso 1 1 calc R U . . .
H64B H 0.610108 0.335558 0.234166 0.061 Uiso 1 1 calc R U . . .
H64C H 0.623468 0.424969 0.258299 0.061 Uiso 1 1 calc R U . . .
C65 C 0.64523(15) 0.50821(19) 0.48074(12) 0.0292(7) Uani 1 1 d . . . . .
H65 H 0.686249 0.523529 0.466983 0.035 Uiso 1 1 calc R U . . .
C66 C 0.65810(18) 0.4385(2) 0.52064(13) 0.0429(9) Uani 1 1 d . . . . .
H66A H 0.685488 0.458913 0.550027 0.064 Uiso 1 1 calc R U . . .
H66B H 0.67876 0.392652 0.504159 0.064 Uiso 1 1 calc R U . . .
H66C H 0.618235 0.419687 0.533073 0.064 Uiso 1 1 calc R U . . .
C67 C 0.62099(15) 0.5833(2) 0.50869(12) 0.0338(7) Uani 1 1 d . . . . .
H67A H 0.616292 0.629514 0.484381 0.051 Uiso 1 1 calc R U . . .
H67B H 0.650998 0.598015 0.537824 0.051 Uiso 1 1 calc R U . . .
H67C H 0.580136 0.570493 0.52177 0.051 Uiso 1 1 calc R U . . .
C68 C 0.89512(14) 0.3532(2) 0.43933(13) 0.0331(7) Uani 1 1 d . . . . .
H68A H 0.919827 0.343219 0.40944 0.05 Uiso 1 1 calc R U . . .
H68B H 0.890019 0.301513 0.458066 0.05 Uiso 1 1 calc R U . . .
H68C H 0.916977 0.393192 0.462588 0.05 Uiso 1 1 calc R U . . .
C69 C 0.83092(14) 0.38651(19) 0.42060(11) 0.0267(7) Uani 1 1 d . . . . .
C70 C 0.78071(14) 0.33078(19) 0.42024(12) 0.0280(7) Uani 1 1 d . . . . .
H70 H 0.791947 0.274631 0.424811 0.034 Uiso 1 1 calc R U . . .
C71 C 0.71682(14) 0.34719(19) 0.41407(11) 0.0267(7) Uani 1 1 d . . . . .
C72 C 0.67474(15) 0.2773(2) 0.42889(12) 0.0327(7) Uani 1 1 d . . . . .
H72A H 0.634034 0.299417 0.437489 0.049 Uiso 1 1 calc R U . . .
H72B H 0.694601 0.248371 0.459099 0.049 Uiso 1 1 calc R U . . .
H72C H 0.66835 0.23906 0.399678 0.049 Uiso 1 1 calc R U . . .
C73 C 0.67633(17) 0.5156(2) 0.17482(12) 0.0407(9) Uani 1 1 d . . . . .
H73A H 0.69133 0.520193 0.139981 0.061 Uiso 1 1 calc R U . . .
H73B H 0.631476 0.501691 0.171995 0.061 Uiso 1 1 calc R U . . .
H73C H 0.699929 0.472358 0.194199 0.061 Uiso 1 1 calc R U . . .
C74 C 0.77085(16) 0.6499(3) 0.20325(14) 0.0496(10) Uani 1 1 d . . . . .
H74A H 0.776871 0.660357 0.166571 0.074 Uiso 1 1 calc R U . . .
H74B H 0.799889 0.606729 0.216365 0.074 Uiso 1 1 calc R U . . .
H74C H 0.779189 0.700346 0.223304 0.074 Uiso 1 1 calc R U . . .
C75 C 0.63648(16) 0.6918(2) 0.17274(13) 0.0397(8) Uani 1 1 d . . . . .
H75A H 0.649005 0.747743 0.183086 0.06 Uiso 1 1 calc R U . . .
H75B H 0.592648 0.682581 0.180216 0.06 Uiso 1 1 calc R U . . .
H75C H 0.64063 0.684798 0.135458 0.06 Uiso 1 1 calc R U . . .
C76 C 0.60085(14) 0.68769(19) 0.37964(12) 0.0286(7) Uani 1 1 d . . . . .
H76 H 0.614744 0.642215 0.403897 0.034 Uiso 1 1 calc R U . . .
C77 C 0.58934(15) 0.7618(2) 0.41405(12) 0.0317(7) Uani 1 1 d . . . . .
H77A H 0.573676 0.807836 0.392303 0.048 Uiso 1 1 calc R U . . .
H77B H 0.628828 0.777593 0.43335 0.048 Uiso 1 1 calc R U . . .
H77C H 0.558134 0.747438 0.438539 0.048 Uiso 1 1 calc R U . . .
C78 C 0.53730(15) 0.6603(2) 0.35315(13) 0.0372(8) Uani 1 1 d . . . . .
H78A H 0.509861 0.641473 0.379559 0.056 Uiso 1 1 calc R U . . .
H78B H 0.544062 0.615227 0.329006 0.056 Uiso 1 1 calc R U . . .
H78C H 0.517459 0.706585 0.334016 0.056 Uiso 1 1 calc R U . . .
C79 C 0.65464(14) 0.79459(19) 0.29697(12) 0.0289(7) Uani 1 1 d . . . . .
H79 H 0.683153 0.79012 0.268067 0.035 Uiso 1 1 calc R U . . .
C80 C 0.67430(16) 0.87284(19) 0.32727(12) 0.0339(7) Uani 1 1 d . . . . .
H80A H 0.668459 0.920649 0.304346 0.051 Uiso 1 1 calc R U . . .
H80B H 0.718657 0.868695 0.340021 0.051 Uiso 1 1 calc R U . . .
H80C H 0.648336 0.879096 0.35677 0.051 Uiso 1 1 calc R U . . .
C81 C 0.58748(15) 0.8049(2) 0.27118(12) 0.0357(8) Uani 1 1 d . . . . .
H81A H 0.558815 0.819644 0.297623 0.054 Uiso 1 1 calc R U . . .
H81B H 0.573714 0.753087 0.254613 0.054 Uiso 1 1 calc R U . . .
H81C H 0.587247 0.848344 0.244926 0.054 Uiso 1 1 calc R U . . .
C82 C 0.74048(14) 0.69458(19) 0.37381(11) 0.0268(7) Uani 1 1 d . . . . .
C83 C 0.79490(14) 0.7224(2) 0.34096(13) 0.0324(7) Uani 1 1 d . . . . .
H83A H 0.816476 0.674056 0.327298 0.039 Uiso 1 1 calc R U . . .
H83B H 0.778346 0.756578 0.311293 0.039 Uiso 1 1 calc R U . . .
C84 C 0.84049(16) 0.7722(2) 0.37717(13) 0.0412(9) Uani 1 1 d . . . . .
H84A H 0.884175 0.752654 0.375015 0.049 Uiso 1 1 calc R U . . .
H84B H 0.838508 0.831216 0.367869 0.049 Uiso 1 1 calc R U . . .
C85 C 0.81929(15) 0.7589(2) 0.43137(13) 0.0355(8) Uani 1 1 d . . . . .
H85A H 0.830242 0.806609 0.454036 0.043 Uiso 1 1 calc R U . . .
H85B H 0.838683 0.708836 0.447401 0.043 Uiso 1 1 calc R U . . .
C86 C 0.74788(14) 0.74923(19) 0.42221(12) 0.0292(7) Uani 1 1 d . . . . .
H86A H 0.72717 0.803096 0.41582 0.035 Uiso 1 1 calc R U . . .
H86B H 0.730016 0.722471 0.452232 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72709(4) 0.13103(5) 0.70898(3) 0.03014(17) Uani 1 1 d . . . . .
Cl2 Cl 0.76907(4) 0.42572(5) 0.28859(3) 0.03099(18) Uani 1 1 d . . . . .
N1 N 0.67275(11) 0.07837(15) 0.59069(9) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.80259(11) 0.13820(15) 0.60058(9) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.82421(11) 0.46490(15) 0.40732(9) 0.0247(5) Uani 1 1 d . . . . .
N4 N 0.69253(11) 0.41818(15) 0.39577(9) 0.0243(5) Uani 1 1 d . . . . .
O1 O 0.75488(9) -0.05686(12) 0.61061(8) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.74732(9) 0.61163(12) 0.38886(8) 0.0263(5) Uani 1 1 d . . . . .
P1 P 0.84338(4) -0.02396(5) 0.70729(3) 0.02651(18) Uani 1 1 d . . . . .
P2 P 0.84501(4) -0.13397(5) 0.66319(3) 0.02571(18) Uani 1 1 d . . . . .
P3 P 0.65991(4) 0.58709(5) 0.29014(3) 0.02656(18) Uani 1 1 d . . . . .
P4 P 0.66308(4) 0.69780(5) 0.33386(3) 0.02452(17) Uani 1 1 d . . . . .
Si1 Si 0.81009(4) -0.05371(6) 0.78593(3) 0.0312(2) Uani 1 1 d . . . . .
Si2 Si 0.68832(4) 0.61617(6) 0.20989(3) 0.0308(2) Uani 1 1 d . . . . .
Ti1 Ti 0.75598(2) 0.04799(3) 0.63995(2) 0.02243(12) Uani 1 1 d . . . . .
Ti2 Ti 0.74350(2) 0.50693(3) 0.35873(2) 0.02314(13) 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 1.416(4) . ?
C1 C6 1.416(4) . ?
C1 N1 1.442(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.368(4) . ?
C3 H3 0.95 . ?
C4 C5 1.390(4) . ?
C4 H4 0.95 . ?
C5 C6 1.384(4) . ?
C5 H5 0.95 . ?
C6 C10 1.521(4) . ?
C7 C8 1.530(4) . ?
C7 C9 1.533(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 C12 1.521(4) . ?
C10 C11 1.526(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 1.405(4) . ?
C13 C18 1.406(4) . ?
C13 N2 1.448(3) . ?
C14 C15 1.397(4) . ?
C14 C19 1.522(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.95 . ?
C16 C17 1.391(4) . ?
C16 H16 0.95 . ?
C17 C18 1.396(4) . ?
C17 H17 0.95 . ?
C18 C22 1.525(4) . ?
C19 C20 1.529(4) . ?
C19 C21 1.539(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 C23 1.535(4) . ?
C22 C24 1.539(4) . ?
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 1.513(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.326(4) . ?
C26 C27 1.399(4) . ?
C27 C28 1.395(4) . ?
C27 H27 0.95 . ?
C28 N2 1.345(4) . ?
C28 C29 1.502(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si1 1.864(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.876(3) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.870(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C35 1.535(5) . ?
C33 C34 1.537(5) . ?
C33 P2 1.856(3) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C37 1.534(4) . ?
C36 C38 1.540(4) . ?
C36 P2 1.846(3) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O1 1.412(3) . ?
C39 C40 1.534(4) . ?
C39 C43 1.555(4) . ?
C39 P2 1.875(3) . ?
C40 C41 1.527(4) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.525(5) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.546(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C49 1.410(4) . ?
C44 C45 1.412(4) . ?
C44 N3 1.438(4) . ?
C45 C46 1.389(4) . ?
C45 C50 1.530(4) . ?
C46 C47 1.384(4) . ?
C46 H46 0.95 . ?
C47 C48 1.377(4) . ?
C47 H47 0.95 . ?
C48 C49 1.394(4) . ?
C48 H48 0.95 . ?
C49 C53 1.533(4) . ?
C50 C51 1.525(4) . ?
C50 C52 1.527(4) . ?
C50 H50 1 . ?
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 C55 1.522(4) . ?
C53 C54 1.544(4) . ?
C53 H53 1 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 C57 1.406(4) . ?
C56 C61 1.408(4) . ?
C56 N4 1.451(4) . ?
C57 C58 1.399(4) . ?
C57 C62 1.521(4) . ?
C58 C59 1.383(5) . ?
C58 H58 0.95 . ?
C59 C60 1.385(4) . ?
C59 H59 0.95 . ?
C60 C61 1.393(4) . ?
C60 H60 0.95 . ?
C61 C65 1.531(4) . ?
C62 C64 1.539(4) . ?
C62 C63 1.539(4) . ?
C62 H62 1 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C67 1.529(4) . ?
C65 C66 1.543(4) . ?
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 1.518(4) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 N3 1.326(4) . ?
C69 C70 1.403(4) . ?
C70 C71 1.386(4) . ?
C70 H70 0.95 . ?
C71 N4 1.338(4) . ?
C71 C72 1.515(4) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 Si2 1.879(3) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 Si2 1.863(4) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 Si2 1.871(3) . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 C77 1.529(4) . ?
C76 C78 1.538(4) . ?
C76 P4 1.849(3) . ?
C76 H76 1 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.537(4) . ?
C79 C81 1.542(4) . ?
C79 P4 1.843(3) . ?
C79 H79 1 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 O2 1.410(4) . ?
C82 C86 1.532(4) . ?
C82 C83 1.555(4) . ?
C82 P4 1.880(3) . ?
C83 C84 1.530(4) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C84 C85 1.518(5) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 C86 1.531(4) . ?
C85 H85A 0.99 . ?
C85 H85B 0.99 . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
Cl1 Ti1 2.3554(9) . ?
Cl2 Ti2 2.3394(9) . ?
N1 Ti1 2.162(2) . ?
N2 Ti1 2.081(2) . ?
N3 Ti2 2.163(2) . ?
N4 Ti2 2.083(2) . ?
O1 Ti1 1.867(2) . ?
O2 Ti2 1.873(2) . ?
P1 P2 2.1239(11) . ?
P1 Si1 2.2534(12) . ?
P1 Ti1 2.7166(9) . ?
P3 P4 2.1251(11) . ?
P3 Si2 2.2523(12) . ?
P3 Ti2 2.7463(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.1(3) . . ?
C2 C1 N1 119.3(3) . . ?
C6 C1 N1 120.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 118.5(3) . . ?
C1 C2 C7 123.0(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C10 120.1(3) . . ?
C1 C6 C10 121.0(3) . . ?
C2 C7 C8 108.5(3) . . ?
C2 C7 C9 113.7(3) . . ?
C8 C7 C9 109.6(3) . . ?
C2 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C9 C7 H7 108.3 . . ?
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 . . ?
C12 C10 C6 111.6(3) . . ?
C12 C10 C11 108.7(3) . . ?
C6 C10 C11 114.1(3) . . ?
C12 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
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 121.0(3) . . ?
C14 C13 N2 120.8(3) . . ?
C18 C13 N2 118.2(3) . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C19 118.6(3) . . ?
C13 C14 C19 123.1(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 C22 119.7(3) . . ?
C13 C18 C22 121.5(3) . . ?
C14 C19 C20 112.5(3) . . ?
C14 C19 C21 111.0(3) . . ?
C20 C19 C21 108.0(3) . . ?
C14 C19 H19 108.4 . . ?
C20 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
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 114.2(2) . . ?
C18 C22 C24 110.1(2) . . ?
C23 C22 C24 108.6(2) . . ?
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(3) . . ?
N1 C26 C25 121.7(3) . . ?
C27 C26 C25 114.7(3) . . ?
C28 C27 C26 128.7(3) . . ?
C28 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
N2 C28 C27 123.9(3) . . ?
N2 C28 C29 121.0(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 . . ?
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 . . ?
C35 C33 C34 109.4(3) . . ?
C35 C33 P2 115.6(2) . . ?
C34 C33 P2 113.5(2) . . ?
C35 C33 H33 105.8 . . ?
C34 C33 H33 105.8 . . ?
P2 C33 H33 105.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 110.8(3) . . ?
C37 C36 P2 110.9(2) . . ?
C38 C36 P2 116.2(2) . . ?
C37 C36 H36 106 . . ?
C38 C36 H36 106 . . ?
P2 C36 H36 106 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C40 108.6(2) . . ?
O1 C39 C43 111.5(2) . . ?
C40 C39 C43 104.0(2) . . ?
O1 C39 P2 103.23(19) . . ?
C40 C39 P2 117.8(2) . . ?
C43 C39 P2 111.9(2) . . ?
C41 C40 C39 102.9(2) . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C42 C41 C40 102.3(2) . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C41 C42 C43 105.0(3) . . ?
C41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C39 105.9(3) . . ?
C42 C43 H43A 110.5 . . ?
C39 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C39 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C49 C44 C45 120.1(3) . . ?
C49 C44 N3 121.5(3) . . ?
C45 C44 N3 118.4(3) . . ?
C46 C45 C44 118.4(3) . . ?
C46 C45 C50 119.2(3) . . ?
C44 C45 C50 122.4(3) . . ?
C47 C46 C45 122.0(3) . . ?
C47 C46 H46 119 . . ?
C45 C46 H46 119 . . ?
C48 C47 C46 118.9(3) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C49 121.8(3) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C44 118.5(3) . . ?
C48 C49 C53 119.3(3) . . ?
C44 C49 C53 122.1(3) . . ?
C51 C50 C52 109.6(3) . . ?
C51 C50 C45 111.2(3) . . ?
C52 C50 C45 111.5(3) . . ?
C51 C50 H50 108.1 . . ?
C52 C50 H50 108.1 . . ?
C45 C50 H50 108.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C49 112.5(3) . . ?
C55 C53 C54 110.3(3) . . ?
C49 C53 C54 109.8(2) . . ?
C55 C53 H53 108.1 . . ?
C49 C53 H53 108.1 . . ?
C54 C53 H53 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 121.0(3) . . ?
C57 C56 N4 120.6(3) . . ?
C61 C56 N4 118.4(3) . . ?
C58 C57 C56 118.2(3) . . ?
C58 C57 C62 118.2(3) . . ?
C56 C57 C62 123.5(3) . . ?
C59 C58 C57 121.0(3) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 120.2(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 120.7(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C56 118.7(3) . . ?
C60 C61 C65 120.6(3) . . ?
C56 C61 C65 120.6(3) . . ?
C57 C62 C64 111.7(3) . . ?
C57 C62 C63 111.7(3) . . ?
C64 C62 C63 109.7(3) . . ?
C57 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C61 114.5(3) . . ?
C67 C65 C66 108.8(3) . . ?
C61 C65 C66 110.2(3) . . ?
C67 C65 H65 107.7 . . ?
C61 C65 H65 107.7 . . ?
C66 C65 H65 107.7 . . ?
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 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N3 C69 C70 123.6(3) . . ?
N3 C69 C68 120.2(3) . . ?
C70 C69 C68 116.1(3) . . ?
C71 C70 C69 128.3(3) . . ?
C71 C70 H70 115.9 . . ?
C69 C70 H70 115.9 . . ?
N4 C71 C70 123.9(3) . . ?
N4 C71 C72 121.1(3) . . ?
C70 C71 C72 115.0(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si2 C73 H73A 109.5 . . ?
Si2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si2 C74 H74A 109.5 . . ?
Si2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si2 C75 H75A 109.5 . . ?
Si2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C78 108.2(3) . . ?
C77 C76 P4 117.1(2) . . ?
C78 C76 P4 113.1(2) . . ?
C77 C76 H76 105.9 . . ?
C78 C76 H76 105.9 . . ?
P4 C76 H76 105.9 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C81 109.8(3) . . ?
C80 C79 P4 115.7(2) . . ?
C81 C79 P4 111.5(2) . . ?
C80 C79 H79 106.4 . . ?
C81 C79 H79 106.4 . . ?
P4 C79 H79 106.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O2 C82 C86 109.2(2) . . ?
O2 C82 C83 111.3(2) . . ?
C86 C82 C83 103.9(2) . . ?
O2 C82 P4 104.26(19) . . ?
C86 C82 P4 117.6(2) . . ?
C83 C82 P4 110.7(2) . . ?
C84 C83 C82 106.7(3) . . ?
C84 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C85 C84 C83 105.6(3) . . ?
C85 C84 H84A 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.8 . . ?
C84 C85 C86 103.5(2) . . ?
C84 C85 H85A 111.1 . . ?
C86 C85 H85A 111.1 . . ?
C84 C85 H85B 111.1 . . ?
C86 C85 H85B 111.1 . . ?
H85A C85 H85B 109 . . ?
C85 C86 C82 103.0(2) . . ?
C85 C86 H86A 111.2 . . ?
C82 C86 H86A 111.2 . . ?
C85 C86 H86B 111.2 . . ?
C82 C86 H86B 111.2 . . ?
H86A C86 H86B 109.1 . . ?
C26 N1 C1 116.8(2) . . ?
C26 N1 Ti1 120.05(19) . . ?
C1 N1 Ti1 123.10(18) . . ?
C28 N2 C13 117.4(2) . . ?
C28 N2 Ti1 121.48(19) . . ?
C13 N2 Ti1 120.30(18) . . ?
C69 N3 C44 117.3(2) . . ?
C69 N3 Ti2 121.3(2) . . ?
C44 N3 Ti2 121.15(19) . . ?
C71 N4 C56 118.3(2) . . ?
C71 N4 Ti2 124.0(2) . . ?
C56 N4 Ti2 117.12(18) . . ?
C39 O1 Ti1 140.27(18) . . ?
C82 O2 Ti2 139.21(18) . . ?
P2 P1 Si1 108.72(5) . . ?
P2 P1 Ti1 93.35(4) . . ?
Si1 P1 Ti1 114.96(4) . . ?
C36 P2 C33 111.39(15) . . ?
C36 P2 C39 112.22(14) . . ?
C33 P2 C39 105.66(14) . . ?
C36 P2 P1 115.04(11) . . ?
C33 P2 P1 105.95(11) . . ?
C39 P2 P1 105.91(10) . . ?
P4 P3 Si2 108.09(5) . . ?
P4 P3 Ti2 93.85(4) . . ?
Si2 P3 Ti2 119.13(4) . . ?
C79 P4 C76 111.07(14) . . ?
C79 P4 C82 110.80(14) . . ?
C76 P4 C82 106.80(13) . . ?
C79 P4 P3 116.90(11) . . ?
C76 P4 P3 105.57(11) . . ?
C82 P4 P3 105.04(10) . . ?
C30 Si1 C32 107.76(18) . . ?
C30 Si1 C31 107.79(17) . . ?
C32 Si1 C31 105.96(16) . . ?
C30 Si1 P1 116.95(12) . . ?
C32 Si1 P1 114.53(13) . . ?
C31 Si1 P1 103.01(12) . . ?
C74 Si2 C75 106.52(17) . . ?
C74 Si2 C73 107.91(18) . . ?
C75 Si2 C73 105.84(15) . . ?
C74 Si2 P3 117.89(12) . . ?
C75 Si2 P3 114.88(12) . . ?
C73 Si2 P3 102.93(12) . . ?
O1 Ti1 N2 116.03(10) . . ?
O1 Ti1 N1 89.18(9) . . ?
N2 Ti1 N1 87.26(9) . . ?
O1 Ti1 Cl1 146.70(7) . . ?
N2 Ti1 Cl1 97.26(7) . . ?
N1 Ti1 Cl1 93.68(7) . . ?
O1 Ti1 P1 81.53(6) . . ?
N2 Ti1 P1 106.69(7) . . ?
N1 Ti1 P1 165.60(7) . . ?
Cl1 Ti1 P1 88.22(3) . . ?
O2 Ti2 N4 116.64(10) . . ?
O2 Ti2 N3 92.24(9) . . ?
N4 Ti2 N3 86.23(9) . . ?
O2 Ti2 Cl2 146.14(7) . . ?
N4 Ti2 Cl2 97.09(7) . . ?
N3 Ti2 Cl2 92.79(7) . . ?
O2 Ti2 P3 80.87(6) . . ?
N4 Ti2 P3 106.85(7) . . ?
N3 Ti2 P3 166.86(7) . . ?
Cl2 Ti2 P3 86.96(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 1.0(4) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C7 -174.5(3) . . . . ?
N1 C1 C2 C7 4.3(4) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C7 C2 C3 C4 174.4(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C6 C10 176.3(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
N1 C1 C6 C5 -178.5(3) . . . . ?
C2 C1 C6 C10 -177.3(3) . . . . ?
N1 C1 C6 C10 3.9(4) . . . . ?
C3 C2 C7 C8 -68.3(3) . . . . ?
C1 C2 C7 C8 107.2(3) . . . . ?
C3 C2 C7 C9 54.0(4) . . . . ?
C1 C2 C7 C9 -130.6(3) . . . . ?
C5 C6 C10 C12 -100.8(4) . . . . ?
C1 C6 C10 C12 76.8(4) . . . . ?
C5 C6 C10 C11 22.9(4) . . . . ?
C1 C6 C10 C11 -159.5(3) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
N2 C13 C14 C15 -179.7(3) . . . . ?
C18 C13 C14 C19 175.8(3) . . . . ?
N2 C13 C14 C19 -3.4(4) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C19 C14 C15 C16 -175.0(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 1.6(5) . . . . ?
C16 C17 C18 C22 178.2(3) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
N2 C13 C18 C17 178.3(3) . . . . ?
C14 C13 C18 C22 -177.4(3) . . . . ?
N2 C13 C18 C22 1.8(4) . . . . ?
C15 C14 C19 C20 -67.9(4) . . . . ?
C13 C14 C19 C20 115.8(3) . . . . ?
C15 C14 C19 C21 53.2(4) . . . . ?
C13 C14 C19 C21 -123.1(3) . . . . ?
C17 C18 C22 C23 25.4(4) . . . . ?
C13 C18 C22 C23 -158.2(3) . . . . ?
C17 C18 C22 C24 -97.2(3) . . . . ?
C13 C18 C22 C24 79.3(4) . . . . ?
N1 C26 C27 C28 14.0(5) . . . . ?
C25 C26 C27 C28 -163.5(3) . . . . ?
C26 C27 C28 N2 -16.2(5) . . . . ?
C26 C27 C28 C29 164.1(3) . . . . ?
O1 C39 C40 C41 -82.4(3) . . . . ?
C43 C39 C40 C41 36.4(3) . . . . ?
P2 C39 C40 C41 160.8(2) . . . . ?
C39 C40 C41 C42 -45.1(3) . . . . ?
C40 C41 C42 C43 36.1(3) . . . . ?
C41 C42 C43 C39 -13.6(3) . . . . ?
O1 C39 C43 C42 102.8(3) . . . . ?
C40 C39 C43 C42 -14.0(3) . . . . ?
P2 C39 C43 C42 -142.2(2) . . . . ?
C49 C44 C45 C46 4.4(4) . . . . ?
N3 C44 C45 C46 -175.7(3) . . . . ?
C49 C44 C45 C50 -175.2(3) . . . . ?
N3 C44 C45 C50 4.7(4) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C50 C45 C46 C47 -179.6(3) . . . . ?
C45 C46 C47 C48 -3.8(5) . . . . ?
C46 C47 C48 C49 1.7(5) . . . . ?
C47 C48 C49 C44 3.3(5) . . . . ?
C47 C48 C49 C53 -172.2(3) . . . . ?
C45 C44 C49 C48 -6.3(4) . . . . ?
N3 C44 C49 C48 173.7(3) . . . . ?
C45 C44 C49 C53 169.1(3) . . . . ?
N3 C44 C49 C53 -10.9(4) . . . . ?
C46 C45 C50 C51 -59.6(4) . . . . ?
C44 C45 C50 C51 120.0(3) . . . . ?
C46 C45 C50 C52 63.1(4) . . . . ?
C44 C45 C50 C52 -117.3(3) . . . . ?
C48 C49 C53 C55 -66.1(4) . . . . ?
C44 C49 C53 C55 118.6(3) . . . . ?
C48 C49 C53 C54 57.1(4) . . . . ?
C44 C49 C53 C54 -118.2(3) . . . . ?
C61 C56 C57 C58 2.6(5) . . . . ?
N4 C56 C57 C58 -175.9(3) . . . . ?
C61 C56 C57 C62 -174.6(3) . . . . ?
N4 C56 C57 C62 6.9(5) . . . . ?
C56 C57 C58 C59 -0.6(5) . . . . ?
C62 C57 C58 C59 176.8(3) . . . . ?
C57 C58 C59 C60 -1.8(5) . . . . ?
C58 C59 C60 C61 2.2(5) . . . . ?
C59 C60 C61 C56 -0.1(5) . . . . ?
C59 C60 C61 C65 -176.8(3) . . . . ?
C57 C56 C61 C60 -2.3(5) . . . . ?
N4 C56 C61 C60 176.3(3) . . . . ?
C57 C56 C61 C65 174.4(3) . . . . ?
N4 C56 C61 C65 -7.1(4) . . . . ?
C58 C57 C62 C64 67.3(4) . . . . ?
C56 C57 C62 C64 -115.5(3) . . . . ?
C58 C57 C62 C63 -56.1(4) . . . . ?
C56 C57 C62 C63 121.1(3) . . . . ?
C60 C61 C65 C67 -25.4(4) . . . . ?
C56 C61 C65 C67 157.9(3) . . . . ?
C60 C61 C65 C66 97.6(3) . . . . ?
C56 C61 C65 C66 -79.0(4) . . . . ?
N3 C69 C70 C71 -10.2(5) . . . . ?
C68 C69 C70 C71 167.6(3) . . . . ?
C69 C70 C71 N4 15.7(5) . . . . ?
C69 C70 C71 C72 -165.3(3) . . . . ?
O2 C82 C83 C84 -102.1(3) . . . . ?
C86 C82 C83 C84 15.3(3) . . . . ?
P4 C82 C83 C84 142.4(2) . . . . ?
C82 C83 C84 C85 10.6(4) . . . . ?
C83 C84 C85 C86 -32.5(3) . . . . ?
C84 C85 C86 C82 42.2(3) . . . . ?
O2 C82 C86 C85 83.8(3) . . . . ?
C83 C82 C86 C85 -35.1(3) . . . . ?
P4 C82 C86 C85 -157.7(2) . . . . ?
C27 C26 N1 C1 -161.9(3) . . . . ?
C25 C26 N1 C1 15.4(4) . . . . ?
C27 C26 N1 Ti1 19.9(4) . . . . ?
C25 C26 N1 Ti1 -162.8(2) . . . . ?
C2 C1 N1 C26 71.1(4) . . . . ?
C6 C1 N1 C26 -110.1(3) . . . . ?
C2 C1 N1 Ti1 -110.7(3) . . . . ?
C6 C1 N1 Ti1 68.1(3) . . . . ?
C27 C28 N2 C13 172.9(3) . . . . ?
C29 C28 N2 C13 -7.5(4) . . . . ?
C27 C28 N2 Ti1 -17.4(4) . . . . ?
C29 C28 N2 Ti1 162.3(2) . . . . ?
C14 C13 N2 C28 80.8(3) . . . . ?
C18 C13 N2 C28 -98.4(3) . . . . ?
C14 C13 N2 Ti1 -89.1(3) . . . . ?
C18 C13 N2 Ti1 91.8(3) . . . . ?
C70 C69 N3 C44 163.7(3) . . . . ?
C68 C69 N3 C44 -14.0(4) . . . . ?
C70 C69 N3 Ti2 -21.9(4) . . . . ?
C68 C69 N3 Ti2 160.4(2) . . . . ?
C49 C44 N3 C69 97.7(3) . . . . ?
C45 C44 N3 C69 -82.3(4) . . . . ?
C49 C44 N3 Ti2 -76.7(3) . . . . ?
C45 C44 N3 Ti2 103.3(3) . . . . ?
C70 C71 N4 C56 -174.9(3) . . . . ?
C72 C71 N4 C56 6.2(4) . . . . ?
C70 C71 N4 Ti2 13.6(4) . . . . ?
C72 C71 N4 Ti2 -165.4(2) . . . . ?
C57 C56 N4 C71 -80.6(4) . . . . ?
C61 C56 N4 C71 100.8(3) . . . . ?
C57 C56 N4 Ti2 91.6(3) . . . . ?
C61 C56 N4 Ti2 -87.0(3) . . . . ?
C40 C39 O1 Ti1 -173.6(2) . . . . ?
C43 C39 O1 Ti1 72.5(3) . . . . ?
P2 C39 O1 Ti1 -47.8(3) . . . . ?
C86 C82 O2 Ti2 177.6(2) . . . . ?
C83 C82 O2 Ti2 -68.3(3) . . . . ?
P4 C82 O2 Ti2 51.1(3) . . . . ?
C37 C36 P2 C33 52.6(3) . . . . ?
C38 C36 P2 C33 -75.1(3) . . . . ?
C37 C36 P2 C39 170.9(2) . . . . ?
C38 C36 P2 C39 43.1(3) . . . . ?
C37 C36 P2 P1 -67.9(2) . . . . ?
C38 C36 P2 P1 164.3(2) . . . . ?
C35 C33 P2 C36 43.8(3) . . . . ?
C34 C33 P2 C36 -83.9(3) . . . . ?
C35 C33 P2 C39 -78.4(3) . . . . ?
C34 C33 P2 C39 154.0(2) . . . . ?
C35 C33 P2 P1 169.5(2) . . . . ?
C34 C33 P2 P1 41.9(3) . . . . ?
O1 C39 P2 C36 164.38(19) . . . . ?
C40 C39 P2 C36 -76.0(3) . . . . ?
C43 C39 P2 C36 44.4(3) . . . . ?
O1 C39 P2 C33 -74.0(2) . . . . ?
C40 C39 P2 C33 45.6(3) . . . . ?
C43 C39 P2 C33 166.0(2) . . . . ?
O1 C39 P2 P1 38.1(2) . . . . ?
C40 C39 P2 P1 157.7(2) . . . . ?
C43 C39 P2 P1 -81.9(2) . . . . ?
C80 C79 P4 C76 74.4(3) . . . . ?
C81 C79 P4 C76 -52.0(3) . . . . ?
C80 C79 P4 C82 -44.1(3) . . . . ?
C81 C79 P4 C82 -170.6(2) . . . . ?
C80 C79 P4 P3 -164.4(2) . . . . ?
C81 C79 P4 P3 69.2(2) . . . . ?
C77 C76 P4 C79 -48.4(3) . . . . ?
C78 C76 P4 C79 78.5(3) . . . . ?
C77 C76 P4 C82 72.5(3) . . . . ?
C78 C76 P4 C82 -160.6(2) . . . . ?
C77 C76 P4 P3 -176.0(2) . . . . ?
C78 C76 P4 P3 -49.1(2) . . . . ?
O2 C82 P4 C79 -165.71(18) . . . . ?
C86 C82 P4 C79 73.2(3) . . . . ?
C83 C82 P4 C79 -45.9(3) . . . . ?
O2 C82 P4 C76 73.2(2) . . . . ?
C86 C82 P4 C76 -47.9(3) . . . . ?
C83 C82 P4 C76 -167.0(2) . . . . ?
O2 C82 P4 P3 -38.6(2) . . . . ?
C86 C82 P4 P3 -159.7(2) . . . . ?
C83 C82 P4 P3 81.2(2) . . . . ?
C39 O1 Ti1 N2 131.0(3) . . . . ?
C39 O1 Ti1 N1 -142.5(3) . . . . ?
C39 O1 Ti1 Cl1 -47.0(3) . . . . ?
C39 O1 Ti1 P1 26.5(3) . . . . ?
C82 O2 Ti2 N4 -133.9(3) . . . . ?
C82 O2 Ti2 N3 139.2(3) . . . . ?
C82 O2 Ti2 Cl2 40.8(3) . . . . ?
C82 O2 Ti2 P3 -29.5(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_4a
_database_code_depnum_ccdc_archive 'CCDC 2024965'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_date             2020-12-16T14:37:34-00:00
_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         'C44 H74 Cl1 N2 O1 P2 Si1 Ti1'
_chemical_formula_sum            'C44 H74 Cl N2 O P2 Si Ti'
_chemical_formula_weight         820.43

#----------------------------------------------------------------------------#
#                   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                   11.9781(4)
_cell_length_b                   16.4161(7)
_cell_length_c                   23.1523(7)
_cell_angle_alpha                90.431(3)
_cell_angle_beta                 91.187(3)
_cell_angle_gamma                92.522(3)
_cell_volume                     4547.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13108
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      29.42
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772

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

_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.949

#----------------------------------------------------------------------------#
#                   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      
; 214 frames, detector distance = 100 mm
;
_diffrn_reflns_av_unetI/netI     0.1468
_diffrn_reflns_number            21227
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.97
_reflns_Friedel_coverage         0
_reflns_number_total             21227
_reflns_number_gt                11345
_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_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1585P)²+14.2357P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21227
_refine_ls_number_parameters     983
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.3278
_refine_ls_wR_factor_gt          0.2791
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.16

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 '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'
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
C13 C 0.2096(5) 0.3347(5) 0.5408(3) 0.0212(15) Uani 1 1 d . . . . .
C14 C 0.2192(6) 0.2975(5) 0.4864(3) 0.0230(15) Uani 1 1 d . . . . .
C15 C 0.1246(6) 0.2904(5) 0.4500(4) 0.0317(18) Uani 1 1 d . . . . .
H15 H 0.130148 0.26516 0.413178 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0244(7) 0.3188(5) 0.4663(4) 0.0350(19) Uani 1 1 d . . . . .
H16 H -0.038491 0.314722 0.440568 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0153(7) 0.3539(5) 0.5209(4) 0.0332(18) Uani 1 1 d . . . . .
H17 H -0.055438 0.371596 0.532395 0.04 Uiso 1 1 calc R U . . .
C18 C 0.1056(6) 0.3640(5) 0.5589(3) 0.0256(16) Uani 1 1 d . . . . .
C19 C 0.3316(6) 0.2662(5) 0.4657(3) 0.0263(16) Uani 1 1 d . . . . .
H19 H 0.373618 0.246114 0.500144 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3155(8) 0.1957(6) 0.4225(4) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.283266 0.215758 0.386327 0.056 Uiso 1 1 calc R U . . .
H20B H 0.264879 0.153518 0.438496 0.056 Uiso 1 1 calc R U . . .
H20C H 0.387874 0.172647 0.414961 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4025(7) 0.3350(6) 0.4385(4) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.468539 0.312509 0.421212 0.054 Uiso 1 1 calc R U . . .
H21B H 0.426102 0.375102 0.468423 0.054 Uiso 1 1 calc R U . . .
H21C H 0.358163 0.361511 0.408631 0.054 Uiso 1 1 calc R U . . .
C22 C 0.0896(6) 0.4087(6) 0.6154(3) 0.0329(18) Uani 1 1 d . . . . .
H22 H 0.162875 0.413583 0.636929 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0045(8) 0.3631(6) 0.6526(4) 0.044(2) Uani 1 1 d . . . . .
H23A H -0.067149 0.356914 0.631484 0.067 Uiso 1 1 calc R U . . .
H23B H -0.005501 0.393896 0.688443 0.067 Uiso 1 1 calc R U . . .
H23C H 0.031314 0.309082 0.66197 0.067 Uiso 1 1 calc R U . . .
C24 C 0.0463(8) 0.4942(6) 0.6060(5) 0.047(2) Uani 1 1 d . . . . .
H24A H 0.108155 0.531358 0.594685 0.07 Uiso 1 1 calc R U . . .
H24B H 0.014645 0.513926 0.641948 0.07 Uiso 1 1 calc R U . . .
H24C H -0.011592 0.491994 0.57544 0.07 Uiso 1 1 calc R U . . .
C1 C 0.6292(6) 0.2687(4) 0.6326(3) 0.0227(15) Uani 1 1 d . . . . .
C2 C 0.6745(6) 0.2581(5) 0.6887(3) 0.0269(16) Uani 1 1 d . . . . .
C3 C 0.7679(7) 0.2108(5) 0.6936(3) 0.0318(18) Uani 1 1 d . . . . .
H3 H 0.800001 0.202581 0.730824 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8155(6) 0.1755(6) 0.6466(4) 0.0354(19) Uani 1 1 d . . . . .
H4 H 0.878146 0.142578 0.651674 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7716(6) 0.1881(5) 0.5920(3) 0.0298(17) Uani 1 1 d . . . . .
H5 H 0.805488 0.164893 0.559363 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6772(6) 0.2351(5) 0.5842(3) 0.0247(15) Uani 1 1 d . . . . .
C7 C 0.6297(6) 0.3002(5) 0.7420(3) 0.0299(17) Uani 1 1 d . . . . .
H7 H 0.573327 0.339508 0.728621 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5711(8) 0.2389(6) 0.7815(3) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.515738 0.205594 0.759015 0.056 Uiso 1 1 calc R U . . .
H8B H 0.533539 0.26807 0.812141 0.056 Uiso 1 1 calc R U . . .
H8C H 0.626336 0.203645 0.798873 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7245(7) 0.3492(6) 0.7743(4) 0.043(2) Uani 1 1 d . . . . .
H9A H 0.693766 0.378744 0.806834 0.064 Uiso 1 1 calc R U . . .
H9B H 0.760202 0.388184 0.747826 0.064 Uiso 1 1 calc R U . . .
H9C H 0.780043 0.311817 0.78876 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6344(6) 0.2509(5) 0.5228(3) 0.0286(16) Uani 1 1 d . . . . .
H10 H 0.56928 0.286671 0.525922 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5934(7) 0.1739(5) 0.4910(3) 0.0354(19) Uani 1 1 d . . . . .
H11A H 0.654071 0.135875 0.489329 0.053 Uiso 1 1 calc R U . . .
H11B H 0.569406 0.187627 0.451662 0.053 Uiso 1 1 calc R U . . .
H11C H 0.530254 0.148488 0.511427 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7241(7) 0.2977(6) 0.4883(4) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.739133 0.351753 0.505797 0.06 Uiso 1 1 calc R U . . .
H12B H 0.697501 0.303824 0.448315 0.06 Uiso 1 1 calc R U . . .
H12C H 0.792862 0.267543 0.488779 0.06 Uiso 1 1 calc R U . . .
C29 C 0.3100(6) 0.4894(5) 0.5345(3) 0.0295(17) Uani 1 1 d . . . . .
H29A H 0.264099 0.464384 0.503057 0.044 Uiso 1 1 calc R U . . .
H29B H 0.368415 0.525544 0.518383 0.044 Uiso 1 1 calc R U . . .
H29C H 0.262792 0.52092 0.559631 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3638(6) 0.4229(5) 0.5696(3) 0.0223(14) Uani 1 1 d . . . . .
C27 C 0.4678(6) 0.4449(4) 0.5928(3) 0.0233(15) Uani 1 1 d . . . . .
H27 H 0.485915 0.501843 0.594003 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5503(6) 0.3954(5) 0.6148(3) 0.0235(15) Uani 1 1 d . . . . .
C25 C 0.6648(6) 0.4354(5) 0.6238(4) 0.0332(18) Uani 1 1 d . . . . .
H25A H 0.692336 0.424171 0.663008 0.05 Uiso 1 1 calc R U . . .
H25B H 0.660771 0.494396 0.61877 0.05 Uiso 1 1 calc R U . . .
H25C H 0.715828 0.413623 0.59563 0.05 Uiso 1 1 calc R U . . .
C30 C 0.0808(8) 0.2590(6) 0.7861(4) 0.039(2) Uani 1 1 d . . . . .
H30A H 0.006971 0.263366 0.767581 0.058 Uiso 1 1 calc R U . . .
H30B H 0.129735 0.305243 0.774654 0.058 Uiso 1 1 calc R U . . .
H30C H 0.07326 0.259444 0.828154 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2661(8) 0.1436(8) 0.8120(4) 0.051(3) Uani 1 1 d . . . . .
H31A H 0.245373 0.153528 0.852117 0.077 Uiso 1 1 calc R U . . .
H31B H 0.32841 0.181219 0.801948 0.077 Uiso 1 1 calc R U . . .
H31C H 0.288829 0.087311 0.807788 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0352(8) 0.0774(6) 0.7763(4) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.070008 0.024554 0.774977 0.061 Uiso 1 1 calc R U . . .
H32B H -0.024117 0.07873 0.746565 0.061 Uiso 1 1 calc R U . . .
H32C H 0.003289 0.085516 0.814421 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1812(6) 0.0878(5) 0.5491(3) 0.0252(15) Uani 1 1 d . . . . .
H33 H 0.237857 0.127524 0.532963 0.03 Uiso 1 1 calc R U . . .
C34 C 0.1833(7) 0.0122(5) 0.5115(3) 0.0304(17) Uani 1 1 d . . . . .
H34A H 0.12457 -0.027244 0.523339 0.046 Uiso 1 1 calc R U . . .
H34B H 0.25632 -0.012093 0.51572 0.046 Uiso 1 1 calc R U . . .
H34C H 0.170515 0.02687 0.471003 0.046 Uiso 1 1 calc R U . . .
C35 C 0.0673(6) 0.1275(5) 0.5420(3) 0.0298(17) Uani 1 1 d . . . . .
H35A H 0.046083 0.12891 0.500904 0.045 Uiso 1 1 calc R U . . .
H35B H 0.073173 0.183232 0.557571 0.045 Uiso 1 1 calc R U . . .
H35C H 0.010476 0.095587 0.562946 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1602(6) -0.0218(5) 0.6546(3) 0.0265(16) Uani 1 1 d . . . . .
H36 H 0.173706 -0.019647 0.697325 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2102(7) -0.1010(5) 0.6334(3) 0.0289(17) Uani 1 1 d . . . . .
H37A H 0.178998 -0.147104 0.655319 0.043 Uiso 1 1 calc R U . . .
H37B H 0.291593 -0.097143 0.63909 0.043 Uiso 1 1 calc R U . . .
H37C H 0.192012 -0.109131 0.592228 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0345(7) -0.0270(5) 0.6454(4) 0.0344(19) Uani 1 1 d . . . . .
H38A H 0.016389 -0.046218 0.605948 0.052 Uiso 1 1 calc R U . . .
H38B H 0.004641 0.026986 0.651147 0.052 Uiso 1 1 calc R U . . .
H38C H 0.00103 -0.065293 0.673071 0.052 Uiso 1 1 calc R U . . .
C39 C 0.3786(6) 0.0789(4) 0.6310(3) 0.0204(14) Uani 1 1 d . . . . .
C40 C 0.4152(6) 0.0538(5) 0.6914(3) 0.0219(14) Uani 1 1 d . . . . .
H40A H 0.379725 -0.000303 0.699947 0.026 Uiso 1 1 calc R U . . .
H40B H 0.38808 0.093352 0.719722 0.026 Uiso 1 1 calc R U . . .
C41 C 0.5418(6) 0.0493(5) 0.6988(3) 0.0272(16) Uani 1 1 d . . . . .
H41A H 0.560255 0.031467 0.738499 0.033 Uiso 1 1 calc R U . . .
H41B H 0.577703 0.104058 0.693189 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5871(7) -0.0113(6) 0.6546(3) 0.0322(18) Uani 1 1 d . . . . .
H42A H 0.6691 -0.014073 0.659631 0.039 Uiso 1 1 calc R U . . .
H42B H 0.552769 -0.066474 0.660593 0.039 Uiso 1 1 calc R U . . .
C43 C 0.5581(6) 0.0184(5) 0.5935(3) 0.0284(17) Uani 1 1 d . . . . .
H43A H 0.595736 0.072414 0.587248 0.034 Uiso 1 1 calc R U . . .
H43B H 0.585964 -0.020132 0.564602 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4317(6) 0.0249(5) 0.5849(3) 0.0252(15) Uani 1 1 d . . . . .
H44A H 0.395636 -0.030496 0.585978 0.03 Uiso 1 1 calc R U . . .
H44B H 0.41654 0.04769 0.546201 0.03 Uiso 1 1 calc R U . . .
C45 C -0.0843(6) 0.7708(5) 0.8727(3) 0.0264(16) Uani 1 1 d . . . . .
C46 C -0.1302(6) 0.7357(5) 0.9233(3) 0.0259(16) Uani 1 1 d . . . . .
C47 C -0.2297(6) 0.6899(5) 0.9172(4) 0.0320(18) Uani 1 1 d . . . . .
H47 H -0.261643 0.666155 0.950659 0.038 Uiso 1 1 calc R U . . .
C48 C -0.2853(7) 0.6768(6) 0.8637(4) 0.040(2) Uani 1 1 d . . . . .
H48 H -0.353242 0.644832 0.860889 0.049 Uiso 1 1 calc R U . . .
C49 C -0.2380(7) 0.7121(6) 0.8152(4) 0.038(2) Uani 1 1 d . . . . .
H49 H -0.274427 0.703805 0.778658 0.045 Uiso 1 1 calc R U . . .
C50 C -0.1385(6) 0.7592(6) 0.8186(3) 0.0319(18) Uani 1 1 d . . . . .
C51 C -0.0717(6) 0.7479(5) 0.9817(3) 0.0267(16) Uani 1 1 d . . . . .
H51 H 0.009704 0.758273 0.974536 0.032 Uiso 1 1 calc R U . . .
C52 C -0.1127(10) 0.8224(7) 1.0127(5) 0.055(3) Uani 1 1 d . . . . .
H52A H -0.086297 0.871815 0.992802 0.083 Uiso 1 1 calc R U . . .
H52B H -0.083773 0.823662 1.052627 0.083 Uiso 1 1 calc R U . . .
H52C H -0.194641 0.819747 1.012744 0.083 Uiso 1 1 calc R U . . .
C53 C -0.0827(10) 0.6751(6) 1.0211(4) 0.049(3) Uani 1 1 d . . . . .
H53A H -0.158775 0.650812 1.017773 0.073 Uiso 1 1 calc R U . . .
H53B H -0.067235 0.692673 1.061157 0.073 Uiso 1 1 calc R U . . .
H53C H -0.029136 0.634637 1.010025 0.073 Uiso 1 1 calc R U . . .
C54 C -0.0976(6) 0.7999(6) 0.7637(3) 0.036(2) Uani 1 1 d . . . . .
H54 H -0.034462 0.839016 0.775088 0.043 Uiso 1 1 calc R U . . .
C55 C -0.1899(7) 0.8500(7) 0.7349(4) 0.053(3) Uani 1 1 d . . . . .
H55A H -0.253553 0.813484 0.723401 0.08 Uiso 1 1 calc R U . . .
H55B H -0.160086 0.877394 0.700644 0.08 Uiso 1 1 calc R U . . .
H55C H -0.214502 0.890937 0.762339 0.08 Uiso 1 1 calc R U . . .
C56 C -0.0523(9) 0.7392(7) 0.7212(4) 0.051(3) Uani 1 1 d . . . . .
H56A H 0.009996 0.711523 0.739417 0.077 Uiso 1 1 calc R U . . .
H56B H -0.026126 0.768055 0.686834 0.077 Uiso 1 1 calc R U . . .
H56C H -0.111691 0.698794 0.71003 0.077 Uiso 1 1 calc R U . . .
C57 C 0.3502(6) 0.8388(4) 0.9543(3) 0.0217(14) Uani 1 1 d . . . . .
C58 C 0.4535(6) 0.8617(5) 0.9331(3) 0.0277(16) Uani 1 1 d . . . . .
C59 C 0.5500(7) 0.8492(6) 0.9675(4) 0.0341(19) Uani 1 1 d . . . . .
H59 H 0.621608 0.863137 0.952645 0.041 Uiso 1 1 calc R U . . .
C60 C 0.5420(7) 0.8173(6) 1.0217(4) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.607769 0.808987 1.044184 0.046 Uiso 1 1 calc R U . . .
C61 C 0.4374(7) 0.7972(6) 1.0440(4) 0.039(2) Uani 1 1 d . . . . .
H61 H 0.431691 0.77782 1.082402 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3417(7) 0.8053(6) 1.0104(3) 0.035(2) Uani 1 1 d . . . . .
C63 C 0.4693(7) 0.9026(6) 0.8751(4) 0.037(2) Uani 1 1 d D . . . .
H63 H 0.396485 0.903437 0.853229 0.045 Uiso 1 1 calc R U . A 1
C64 C 0.5203(17) 0.9948(9) 0.8863(8) 0.032(5) Uani 0.54(3) 1 d . . P B 1
H64A H 0.597791 0.992893 0.900474 0.047 Uiso 0.54(3) 1 calc R U P B 1
H64B H 0.475703 1.021906 0.915195 0.047 Uiso 0.54(3) 1 calc R U P B 1
H64C H 0.51808 1.02527 0.85012 0.047 Uiso 0.54(3) 1 calc R U P B 1
C64A C 0.463(4) 0.9930(12) 0.8731(16) 0.075(10) Uiso 0.46(3) 1 d D . P B 2
H64D H 0.535334 1.018364 0.886104 0.113 Uiso 0.46(3) 1 calc R U P B 2
H64E H 0.40434 1.010443 0.898406 0.113 Uiso 0.46(3) 1 calc R U P B 2
H64F H 0.447005 1.009732 0.833365 0.113 Uiso 0.46(3) 1 calc R U P B 2
C65 C 0.5568(10) 0.8685(6) 0.8384(5) 0.057(3) Uani 1 1 d . . . . .
H65A H 0.563407 0.900343 0.802929 0.085 Uiso 1 1 calc R U . . .
H65B H 0.53606 0.811613 0.82859 0.085 Uiso 1 1 calc R U . . .
H65C H 0.628556 0.87118 0.859624 0.085 Uiso 1 1 calc R U . . .
C66 C 0.2289(8) 0.7819(8) 1.0374(4) 0.057(3) Uani 1 1 d D . . . .
H66 H 0.17975 0.768057 1.002932 0.068 Uiso 1 1 calc R U . B 1
C67 C 0.1755(17) 0.8416(12) 1.0632(8) 0.046(6) Uani 0.54(3) 1 d . . P B 1
H67A H 0.104567 0.819544 1.07816 0.069 Uiso 0.54(3) 1 calc R U P B 1
H67B H 0.160902 0.884521 1.035238 0.069 Uiso 0.54(3) 1 calc R U P B 1
H67C H 0.22207 0.864414 1.095231 0.069 Uiso 0.54(3) 1 calc R U P B 1
C67A C 0.212(2) 0.8480(14) 1.0912(11) 0.047(7) Uiso 0.46(3) 1 d D . P B 2
H67D H 0.132523 0.85534 1.096576 0.071 Uiso 0.46(3) 1 calc R U P B 2
H67E H 0.249516 0.900488 1.081876 0.071 Uiso 0.46(3) 1 calc R U P B 2
H67F H 0.245481 0.826947 1.126874 0.071 Uiso 0.46(3) 1 calc R U P B 2
C68 C 0.2288(12) 0.7032(7) 1.0701(5) 0.083(5) Uani 1 1 d . . . . .
H68A H 0.265874 0.71242 1.107852 0.125 Uiso 1 1 calc R U . . .
H68B H 0.268797 0.662748 1.048201 0.125 Uiso 1 1 calc R U . . .
H68C H 0.15152 0.682993 1.075601 0.125 Uiso 1 1 calc R U . . .
C69 C -0.0997(6) 0.9382(5) 0.8822(4) 0.0320(18) Uani 1 1 d . . . . .
H69A H -0.160469 0.900983 0.89472 0.048 Uiso 1 1 calc R U . . .
H69B H -0.111782 0.951882 0.841462 0.048 Uiso 1 1 calc R U . . .
H69C H -0.098144 0.988124 0.905706 0.048 Uiso 1 1 calc R U . . .
C70 C 0.0108(6) 0.8974(5) 0.8893(3) 0.0267(16) Uani 1 1 d . . . . .
C71 C 0.1013(6) 0.9482(5) 0.9102(3) 0.0279(16) Uani 1 1 d . . . . .
H71 H 0.089253 1.005028 0.909988 0.033 Uiso 1 1 calc R U . . .
C72 C 0.2061(6) 0.9266(5) 0.9311(3) 0.0259(16) Uani 1 1 d . . . . .
C73 C 0.2675(7) 0.9926(5) 0.9668(4) 0.037(2) Uani 1 1 d . . . . .
H73A H 0.339284 0.972926 0.980551 0.056 Uiso 1 1 calc R U . . .
H73B H 0.222329 1.006637 0.99995 0.056 Uiso 1 1 calc R U . . .
H73C H 0.280577 1.04106 0.94297 0.056 Uiso 1 1 calc R U . . .
C74 C 0.4422(7) 0.7601(6) 0.7084(4) 0.041(2) Uani 1 1 d . . . . .
H74A H 0.449861 0.75691 0.666393 0.061 Uiso 1 1 calc R U . . .
H74B H 0.515444 0.773218 0.72658 0.061 Uiso 1 1 calc R U . . .
H74C H 0.390692 0.802762 0.71793 0.061 Uiso 1 1 calc R U . . .
C75 C 0.4967(9) 0.5839(6) 0.7231(4) 0.051(3) Uani 1 1 d . . . . .
H75A H 0.463599 0.528384 0.725188 0.076 Uiso 1 1 calc R U . . .
H75B H 0.556029 0.59138 0.7527 0.076 Uiso 1 1 calc R U . . .
H75C H 0.528269 0.592684 0.684811 0.076 Uiso 1 1 calc R U . . .
C76 C 0.2631(10) 0.6263(10) 0.6887(4) 0.082(5) Uani 1 1 d . . . . .
H76A H 0.200819 0.661543 0.696026 0.123 Uiso 1 1 calc R U . . .
H76B H 0.240444 0.56973 0.697444 0.123 Uiso 1 1 calc R U . . .
H76C H 0.283674 0.630356 0.648081 0.123 Uiso 1 1 calc R U . . .
C77 C 0.3432(6) 0.5914(5) 0.9482(3) 0.0262(16) Uani 1 1 d . . . . .
H77 H 0.29285 0.63206 0.964925 0.031 Uiso 1 1 calc R U . . .
C78 C 0.3315(7) 0.5150(5) 0.9857(3) 0.0345(19) Uani 1 1 d . . . . .
H78A H 0.387062 0.476165 0.974393 0.052 Uiso 1 1 calc R U . . .
H78B H 0.256303 0.489807 0.980278 0.052 Uiso 1 1 calc R U . . .
H78C H 0.343702 0.530281 1.026433 0.052 Uiso 1 1 calc R U . . .
C79 C 0.4625(7) 0.6281(5) 0.9553(3) 0.0329(18) Uani 1 1 d . . . . .
H79A H 0.479004 0.639426 0.996317 0.049 Uiso 1 1 calc R U . . .
H79B H 0.469509 0.678928 0.933521 0.049 Uiso 1 1 calc R U . . .
H79C H 0.515403 0.589397 0.940708 0.049 Uiso 1 1 calc R U . . .
C80 C 0.3492(6) 0.4817(5) 0.8411(3) 0.0280(16) Uani 1 1 d . . . . .
H80 H 0.334433 0.483346 0.798447 0.034 Uiso 1 1 calc R U . . .
C81 C 0.2912(8) 0.4033(5) 0.8629(4) 0.0345(19) Uani 1 1 d . . . . .
H81A H 0.319957 0.356297 0.84257 0.052 Uiso 1 1 calc R U . . .
H81B H 0.210447 0.405164 0.855635 0.052 Uiso 1 1 calc R U . . .
H81C H 0.305976 0.398205 0.90448 0.052 Uiso 1 1 calc R U . . .
C82 C 0.4773(7) 0.4771(5) 0.8499(4) 0.0331(18) Uani 1 1 d . . . . .
H82A H 0.49415 0.462327 0.889971 0.05 Uiso 1 1 calc R U . . .
H82B H 0.513515 0.53028 0.841563 0.05 Uiso 1 1 calc R U . . .
H82C H 0.505158 0.435792 0.823751 0.05 Uiso 1 1 calc R U . . .
C83 C 0.1432(6) 0.5805(5) 0.8688(3) 0.0243(15) Uani 1 1 d . . . . .
C84 C 0.1000(7) 0.5541(5) 0.8080(3) 0.0307(17) Uani 1 1 d . . . . .
H84A H 0.129085 0.593848 0.779445 0.037 Uiso 1 1 calc R U . . .
H84B H 0.12969 0.500394 0.798402 0.037 Uiso 1 1 calc R U . . .
C85 C -0.0276(7) 0.5478(5) 0.8025(4) 0.0333(18) Uani 1 1 d . . . . .
H85A H -0.057746 0.602555 0.80759 0.04 Uiso 1 1 calc R U . . .
H85B H -0.050116 0.527473 0.763397 0.04 Uiso 1 1 calc R U . . .
C86 C -0.0762(7) 0.4901(6) 0.8479(4) 0.038(2) Uani 1 1 d . . . . .
H86A H -0.158729 0.486622 0.843923 0.046 Uiso 1 1 calc R U . . .
H86B H -0.04839 0.434808 0.84197 0.046 Uiso 1 1 calc R U . . .
C87 C -0.0425(7) 0.5209(5) 0.9068(4) 0.0331(18) Uani 1 1 d . . . . .
H87A H -0.074578 0.483286 0.935979 0.04 Uiso 1 1 calc R U . . .
H87B H -0.073819 0.574978 0.912962 0.04 Uiso 1 1 calc R U . . .
C88 C 0.0850(6) 0.5282(5) 0.9158(3) 0.0259(16) Uani 1 1 d . . . . .
H88A H 0.115119 0.473039 0.915312 0.031 Uiso 1 1 calc R U . . .
H88B H 0.102684 0.553022 0.954168 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33827(16) 0.34895(12) 0.71964(8) 0.0289(4) Uani 1 1 d . . . . .
Cl2 Cl 0.20298(15) 0.84821(12) 0.77836(8) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.3108(5) 0.3489(4) 0.5759(2) 0.0213(12) Uani 1 1 d . . . . .
N1 N 0.5321(5) 0.3164(4) 0.6248(2) 0.0201(12) Uani 1 1 d . . . . .
N4 N 0.2471(5) 0.8520(4) 0.9228(2) 0.0210(12) Uani 1 1 d . . . . .
N3 N 0.0184(5) 0.8181(4) 0.8787(2) 0.0214(12) Uani 1 1 d . . . . .
P1 P 0.17360(16) 0.18339(12) 0.66811(8) 0.0233(4) Uani 1 1 d . . . . .
P2 P 0.22119(15) 0.07534(12) 0.62597(8) 0.0211(4) Uani 1 1 d . . . . .
P3 P 0.35964(16) 0.68635(13) 0.83014(8) 0.0245(4) Uani 1 1 d . . . . .
P4 P 0.30041(16) 0.57808(12) 0.87143(8) 0.0240(4) Uani 1 1 d . . . . .
O1 O 0.4085(4) 0.1615(3) 0.6199(2) 0.0214(10) Uani 1 1 d . . . . .
O3 O 0.1232(4) 0.6640(3) 0.8793(2) 0.0256(11) Uani 1 1 d . . . . .
Si1 Si 0.14314(18) 0.16060(15) 0.76268(9) 0.0299(5) Uani 1 1 d . . . . .
Si2 Si 0.3857(2) 0.65945(16) 0.73578(10) 0.0354(6) Uani 1 1 d . . . . .
Ti1 Ti 0.36387(10) 0.26668(8) 0.63809(5) 0.0191(3) Uani 1 1 d . . . . .
Ti2 Ti 0.17906(10) 0.76896(8) 0.86119(5) 0.0206(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
C13 C14 1.406(10) . ?
C13 C18 1.426(10) . ?
C13 N2 1.454(8) . ?
C14 C15 1.397(10) . ?
C14 C19 1.547(10) . ?
C15 C16 1.366(12) . ?
C15 H15 0.95 . ?
C16 C17 1.394(12) . ?
C16 H16 0.95 . ?
C17 C18 1.384(10) . ?
C17 H17 0.95 . ?
C18 C22 1.513(11) . ?
C19 C20 1.526(11) . ?
C19 C21 1.530(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 . ?
C22 C23 1.525(12) . ?
C22 C24 1.534(13) . ?
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 . ?
C1 C6 1.392(10) . ?
C1 C2 1.411(10) . ?
C1 N1 1.439(9) . ?
C2 C3 1.393(11) . ?
C2 C7 1.530(11) . ?
C3 C4 1.374(12) . ?
C3 H3 0.95 . ?
C4 C5 1.380(11) . ?
C4 H4 0.95 . ?
C5 C6 1.406(10) . ?
C5 H5 0.95 . ?
C6 C10 1.530(11) . ?
C7 C8 1.523(11) . ?
C7 C9 1.540(11) . ?
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 1.515(11) . ?
C10 C12 1.535(11) . ?
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 . ?
C29 C28 1.522(10) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C28 N2 1.356(9) . ?
C28 C27 1.379(10) . ?
C27 C26 1.398(10) . ?
C27 H27 0.95 . ?
C26 N1 1.328(9) . ?
C26 C25 1.504(10) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C30 Si1 1.890(9) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.877(9) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.871(9) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.513(11) . ?
C33 C35 1.543(10) . ?
C33 P2 1.849(7) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C38 1.515(11) . ?
C36 C37 1.536(11) . ?
C36 P2 1.857(8) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O1 1.414(8) . ?
C39 C40 1.521(9) . ?
C39 C44 1.546(10) . ?
C39 P2 1.885(7) . ?
C40 C41 1.528(10) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.545(11) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.538(10) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.531(10) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C50 1.406(10) . ?
C45 C46 1.421(10) . ?
C45 N3 1.429(9) . ?
C46 C47 1.385(10) . ?
C46 C51 1.517(11) . ?
C47 C48 1.404(12) . ?
C47 H47 0.95 . ?
C48 C49 1.388(11) . ?
C48 H48 0.95 . ?
C49 C50 1.392(11) . ?
C49 H49 0.95 . ?
C50 C54 1.520(10) . ?
C51 C53 1.512(11) . ?
C51 C52 1.519(13) . ?
C51 H51 1 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 C56 1.520(14) . ?
C54 C55 1.551(12) . ?
C54 H54 1 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 C58 1.379(10) . ?
C57 C62 1.418(10) . ?
C57 N4 1.447(9) . ?
C58 C59 1.413(10) . ?
C58 C63 1.517(11) . ?
C59 C60 1.368(12) . ?
C59 H59 0.95 . ?
C60 C61 1.392(13) . ?
C60 H60 0.95 . ?
C61 C62 1.383(10) . ?
C61 H61 0.95 . ?
C62 C66 1.534(12) . ?
C63 C65 1.488(12) . ?
C63 C64A 1.491(18) . ?
C63 C64 1.625(19) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C64A H64D 0.98 . ?
C64A H64E 0.98 . ?
C64A H64F 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C67 1.34(2) . ?
C66 C68 1.504(16) . ?
C66 C67A 1.667(17) . ?
C66 H66 1 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C67A H67D 0.98 . ?
C67A H67E 0.98 . ?
C67A H67F 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C70 1.516(11) . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 N3 1.330(10) . ?
C70 C71 1.414(11) . ?
C71 C72 1.397(10) . ?
C71 H71 0.95 . ?
C72 N4 1.353(10) . ?
C72 C73 1.512(11) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 Si2 1.878(9) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 Si2 1.883(11) . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 Si2 1.869(11) . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C79 1.532(11) . ?
C77 C78 1.533(11) . ?
C77 P4 1.849(7) . ?
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 C81 1.530(11) . ?
C80 C82 1.548(11) . ?
C80 P4 1.849(8) . ?
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 O3 1.420(9) . ?
C83 C84 1.544(10) . ?
C83 C88 1.548(10) . ?
C83 P4 1.885(8) . ?
C84 C85 1.530(11) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 C86 1.527(12) . ?
C85 H85A 0.99 . ?
C85 H85B 0.99 . ?
C86 C87 1.493(12) . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
C87 C88 1.537(11) . ?
C87 H87A 0.99 . ?
C87 H87B 0.99 . ?
C88 H88A 0.99 . ?
C88 H88B 0.99 . ?
Cl1 Ti1 2.346(2) . ?
Cl2 Ti2 2.341(2) . ?
N2 Ti1 2.089(6) . ?
N1 Ti1 2.170(6) . ?
N4 Ti2 2.093(6) . ?
N3 Ti2 2.164(6) . ?
P1 P2 2.123(3) . ?
P1 Si1 2.259(3) . ?
P1 Ti1 2.712(2) . ?
P3 P4 2.126(3) . ?
P3 Si2 2.256(3) . ?
P3 Ti2 2.710(2) . ?
O1 Ti1 1.877(5) . ?
O3 Ti2 1.875(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C13 C18 120.9(6) . . ?
C14 C13 N2 118.0(6) . . ?
C18 C13 N2 120.9(7) . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 C19 119.8(7) . . ?
C13 C14 C19 121.6(6) . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 117.2(7) . . ?
C17 C18 C22 118.5(7) . . ?
C13 C18 C22 124.1(6) . . ?
C20 C19 C21 109.3(7) . . ?
C20 C19 C14 112.3(6) . . ?
C21 C19 C14 110.9(7) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C14 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 C23 111.2(7) . . ?
C18 C22 C24 112.1(7) . . ?
C23 C22 C24 106.6(7) . . ?
C18 C22 H22 108.9 . . ?
C23 C22 H22 108.9 . . ?
C24 C22 H22 108.9 . . ?
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 . . ?
C6 C1 C2 121.5(7) . . ?
C6 C1 N1 118.7(6) . . ?
C2 C1 N1 119.7(6) . . ?
C3 C2 C1 117.0(7) . . ?
C3 C2 C7 120.2(7) . . ?
C1 C2 C7 122.7(7) . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.7(7) . . ?
C1 C6 C10 122.3(7) . . ?
C5 C6 C10 118.9(7) . . ?
C8 C7 C2 111.1(7) . . ?
C8 C7 C9 111.5(7) . . ?
C2 C7 C9 110.4(7) . . ?
C8 C7 H7 107.9 . . ?
C2 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 . . ?
C11 C10 C6 113.2(7) . . ?
C11 C10 C12 110.9(7) . . ?
C6 C10 C12 110.5(6) . . ?
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 . . ?
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 . . ?
N2 C28 C27 124.7(7) . . ?
N2 C28 C29 120.8(6) . . ?
C27 C28 C29 114.4(7) . . ?
C28 C27 C26 129.2(7) . . ?
C28 C27 H27 115.4 . . ?
C26 C27 H27 115.4 . . ?
N1 C26 C27 122.9(7) . . ?
N1 C26 C25 120.8(7) . . ?
C27 C26 C25 116.2(7) . . ?
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 . . ?
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 . . ?
C34 C33 C35 110.0(6) . . ?
C34 C33 P2 116.2(5) . . ?
C35 C33 P2 111.9(5) . . ?
C34 C33 H33 106 . . ?
C35 C33 H33 106 . . ?
P2 C33 H33 106 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C37 109.7(7) . . ?
C38 C36 P2 110.9(5) . . ?
C37 C36 P2 117.0(5) . . ?
C38 C36 H36 106.2 . . ?
C37 C36 H36 106.2 . . ?
P2 C36 H36 106.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C40 111.9(5) . . ?
O1 C39 C44 108.8(6) . . ?
C40 C39 C44 110.4(6) . . ?
O1 C39 P2 103.4(4) . . ?
C40 C39 P2 109.1(5) . . ?
C44 C39 P2 112.9(5) . . ?
C39 C40 C41 113.3(6) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 110.3(6) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 108.4(7) . . ?
C43 C42 H42A 110 . . ?
C41 C42 H42A 110 . . ?
C43 C42 H42B 110 . . ?
C41 C42 H42B 110 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C42 111.1(6) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108 . . ?
C43 C44 C39 113.3(6) . . ?
C43 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C50 C45 C46 120.8(7) . . ?
C50 C45 N3 121.5(6) . . ?
C46 C45 N3 117.7(6) . . ?
C47 C46 C45 117.5(7) . . ?
C47 C46 C51 121.6(7) . . ?
C45 C46 C51 121.0(6) . . ?
C46 C47 C48 123.0(7) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 118.0(8) . . ?
C49 C48 H48 121 . . ?
C47 C48 H48 121 . . ?
C48 C49 C50 121.8(8) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 119.0(7) . . ?
C49 C50 C54 117.8(7) . . ?
C45 C50 C54 123.1(7) . . ?
C53 C51 C46 114.3(7) . . ?
C53 C51 C52 109.1(7) . . ?
C46 C51 C52 111.0(7) . . ?
C53 C51 H51 107.4 . . ?
C46 C51 H51 107.4 . . ?
C52 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C56 112.3(8) . . ?
C50 C54 C55 111.4(7) . . ?
C56 C54 C55 111.0(8) . . ?
C50 C54 H54 107.3 . . ?
C56 C54 H54 107.3 . . ?
C55 C54 H54 107.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 120.1(7) . . ?
C58 C57 N4 122.4(7) . . ?
C62 C57 N4 117.4(6) . . ?
C57 C58 C59 118.9(7) . . ?
C57 C58 C63 123.3(7) . . ?
C59 C58 C63 117.7(7) . . ?
C60 C59 C58 121.2(8) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 119.8(8) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.4(8) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 119.5(8) . . ?
C61 C62 C66 117.9(8) . . ?
C57 C62 C66 122.5(7) . . ?
C65 C63 C64A 114.6(16) . . ?
C65 C63 C58 115.4(8) . . ?
C64A C63 C58 117.7(15) . . ?
C65 C63 C64 101.1(9) . . ?
C58 C63 C64 108.5(8) . . ?
C65 C63 H63 110.5 . . ?
C58 C63 H63 110.5 . . ?
C64 C63 H63 110.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64A H64D 109.5 . . ?
C63 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C68 114.6(11) . . ?
C67 C66 C62 117.0(12) . . ?
C68 C66 C62 113.6(10) . . ?
C68 C66 C67A 100.5(12) . . ?
C62 C66 C67A 106.5(11) . . ?
C67 C66 H66 103 . . ?
C68 C66 H66 103 . . ?
C62 C66 H66 103 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C67A H67D 109.5 . . ?
C66 C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C66 C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N3 C70 C71 123.4(7) . . ?
N3 C70 C69 121.0(7) . . ?
C71 C70 C69 115.5(7) . . ?
C72 C71 C70 129.1(8) . . ?
C72 C71 H71 115.5 . . ?
C70 C71 H71 115.5 . . ?
N4 C72 C71 123.2(7) . . ?
N4 C72 C73 122.7(7) . . ?
C71 C72 C73 114.0(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si2 C74 H74A 109.5 . . ?
Si2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si2 C75 H75A 109.5 . . ?
Si2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si2 C76 H76A 109.5 . . ?
Si2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C78 108.8(6) . . ?
C79 C77 P4 112.1(5) . . ?
C78 C77 P4 115.9(5) . . ?
C79 C77 H77 106.5 . . ?
C78 C77 H77 106.5 . . ?
P4 C77 H77 106.5 . . ?
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 . . ?
C81 C80 C82 109.5(7) . . ?
C81 C80 P4 116.1(5) . . ?
C82 C80 P4 110.5(5) . . ?
C81 C80 H80 106.7 . . ?
C82 C80 H80 106.7 . . ?
P4 C80 H80 106.7 . . ?
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 . . ?
O3 C83 C84 110.7(6) . . ?
O3 C83 C88 108.9(6) . . ?
C84 C83 C88 110.7(6) . . ?
O3 C83 P4 103.2(5) . . ?
C84 C83 P4 109.1(5) . . ?
C88 C83 P4 113.9(5) . . ?
C85 C84 C83 113.3(6) . . ?
C85 C84 H84A 108.9 . . ?
C83 C84 H84A 108.9 . . ?
C85 C84 H84B 108.9 . . ?
C83 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
C86 C85 C84 110.5(7) . . ?
C86 C85 H85A 109.6 . . ?
C84 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
C84 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
C87 C86 C85 109.6(7) . . ?
C87 C86 H86A 109.8 . . ?
C85 C86 H86A 109.8 . . ?
C87 C86 H86B 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.2 . . ?
C86 C87 C88 112.5(7) . . ?
C86 C87 H87A 109.1 . . ?
C88 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
C88 C87 H87B 109.1 . . ?
H87A C87 H87B 107.8 . . ?
C87 C88 C83 112.6(6) . . ?
C87 C88 H88A 109.1 . . ?
C83 C88 H88A 109.1 . . ?
C87 C88 H88B 109.1 . . ?
C83 C88 H88B 109.1 . . ?
H88A C88 H88B 107.8 . . ?
C28 N2 C13 115.4(6) . . ?
C28 N2 Ti1 121.4(5) . . ?
C13 N2 Ti1 122.9(4) . . ?
C26 N1 C1 116.8(6) . . ?
C26 N1 Ti1 120.5(5) . . ?
C1 N1 Ti1 122.4(4) . . ?
C72 N4 C57 114.2(6) . . ?
C72 N4 Ti2 122.6(5) . . ?
C57 N4 Ti2 122.7(5) . . ?
C70 N3 C45 116.8(6) . . ?
C70 N3 Ti2 120.1(5) . . ?
C45 N3 Ti2 122.7(5) . . ?
P2 P1 Si1 110.84(12) . . ?
P2 P1 Ti1 92.48(8) . . ?
Si1 P1 Ti1 118.67(10) . . ?
C33 P2 C36 110.9(4) . . ?
C33 P2 C39 107.4(3) . . ?
C36 P2 C39 111.5(3) . . ?
C33 P2 P1 105.5(3) . . ?
C36 P2 P1 115.9(3) . . ?
C39 P2 P1 105.1(2) . . ?
P4 P3 Si2 109.22(12) . . ?
P4 P3 Ti2 92.61(9) . . ?
Si2 P3 Ti2 119.20(11) . . ?
C77 P4 C80 111.6(4) . . ?
C77 P4 C83 106.3(3) . . ?
C80 P4 C83 111.6(3) . . ?
C77 P4 P3 105.2(3) . . ?
C80 P4 P3 115.6(3) . . ?
C83 P4 P3 105.9(2) . . ?
C39 O1 Ti1 140.3(4) . . ?
C83 O3 Ti2 141.1(4) . . ?
C32 Si1 C31 107.5(5) . . ?
C32 Si1 C30 106.4(4) . . ?
C31 Si1 C30 107.3(5) . . ?
C32 Si1 P1 113.9(3) . . ?
C31 Si1 P1 118.7(3) . . ?
C30 Si1 P1 101.9(3) . . ?
C76 Si2 C74 107.8(5) . . ?
C76 Si2 C75 106.5(6) . . ?
C74 Si2 C75 106.5(4) . . ?
C76 Si2 P3 119.4(4) . . ?
C74 Si2 P3 102.5(3) . . ?
C75 Si2 P3 113.4(3) . . ?
O1 Ti1 N2 123.2(2) . . ?
O1 Ti1 N1 90.7(2) . . ?
N2 Ti1 N1 87.0(2) . . ?
O1 Ti1 Cl1 139.32(16) . . ?
N2 Ti1 Cl1 97.41(18) . . ?
N1 Ti1 Cl1 93.34(17) . . ?
O1 Ti1 P1 82.25(15) . . ?
N2 Ti1 P1 104.10(17) . . ?
N1 Ti1 P1 168.82(17) . . ?
Cl1 Ti1 P1 86.51(7) . . ?
O3 Ti2 N4 123.5(2) . . ?
O3 Ti2 N3 90.4(2) . . ?
N4 Ti2 N3 87.0(2) . . ?
O3 Ti2 Cl2 137.51(17) . . ?
N4 Ti2 Cl2 98.97(17) . . ?
N3 Ti2 Cl2 92.85(16) . . ?
O3 Ti2 P3 82.31(17) . . ?
N4 Ti2 P3 102.45(18) . . ?
N3 Ti2 P3 170.21(17) . . ?
Cl2 Ti2 P3 88.15(7) . . ?

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
C18 C13 C14 C15 0.6(10) . . . . ?
N2 C13 C14 C15 -174.1(7) . . . . ?
C18 C13 C14 C19 179.3(6) . . . . ?
N2 C13 C14 C19 4.6(10) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C19 C14 C15 C16 -178.6(7) . . . . ?
C14 C15 C16 C17 -1.6(13) . . . . ?
C15 C16 C17 C18 2.5(13) . . . . ?
C16 C17 C18 C13 -1.7(12) . . . . ?
C16 C17 C18 C22 175.3(8) . . . . ?
C14 C13 C18 C17 0.2(10) . . . . ?
N2 C13 C18 C17 174.7(7) . . . . ?
C14 C13 C18 C22 -176.6(7) . . . . ?
N2 C13 C18 C22 -2.1(11) . . . . ?
C15 C14 C19 C20 -28.7(10) . . . . ?
C13 C14 C19 C20 152.6(7) . . . . ?
C15 C14 C19 C21 93.9(9) . . . . ?
C13 C14 C19 C21 -84.8(8) . . . . ?
C17 C18 C22 C23 63.0(10) . . . . ?
C13 C18 C22 C23 -120.2(8) . . . . ?
C17 C18 C22 C24 -56.2(10) . . . . ?
C13 C18 C22 C24 120.6(8) . . . . ?
C6 C1 C2 C3 -1.4(11) . . . . ?
N1 C1 C2 C3 179.5(7) . . . . ?
C6 C1 C2 C7 174.6(7) . . . . ?
N1 C1 C2 C7 -4.4(11) . . . . ?
C1 C2 C3 C4 0.1(12) . . . . ?
C7 C2 C3 C4 -176.1(8) . . . . ?
C2 C3 C4 C5 1.4(13) . . . . ?
C3 C4 C5 C6 -1.6(13) . . . . ?
C2 C1 C6 C5 1.3(11) . . . . ?
N1 C1 C6 C5 -179.6(7) . . . . ?
C2 C1 C6 C10 -175.6(7) . . . . ?
N1 C1 C6 C10 3.5(10) . . . . ?
C4 C5 C6 C1 0.2(12) . . . . ?
C4 C5 C6 C10 177.2(7) . . . . ?
C3 C2 C7 C8 -73.1(9) . . . . ?
C1 C2 C7 C8 110.9(8) . . . . ?
C3 C2 C7 C9 51.1(10) . . . . ?
C1 C2 C7 C9 -124.9(8) . . . . ?
C1 C6 C10 C11 -119.3(8) . . . . ?
C5 C6 C10 C11 63.8(9) . . . . ?
C1 C6 C10 C12 115.7(8) . . . . ?
C5 C6 C10 C12 -61.2(10) . . . . ?
N2 C28 C27 C26 16.4(13) . . . . ?
C29 C28 C27 C26 -163.3(7) . . . . ?
C28 C27 C26 N1 -10.9(13) . . . . ?
C28 C27 C26 C25 165.7(7) . . . . ?
O1 C39 C40 C41 -69.8(8) . . . . ?
C44 C39 C40 C41 51.6(8) . . . . ?
P2 C39 C40 C41 176.3(5) . . . . ?
C39 C40 C41 C42 -57.9(8) . . . . ?
C40 C41 C42 C43 59.8(8) . . . . ?
C41 C42 C43 C44 -58.5(9) . . . . ?
C42 C43 C44 C39 54.8(9) . . . . ?
O1 C39 C44 C43 73.4(7) . . . . ?
C40 C39 C44 C43 -49.9(8) . . . . ?
P2 C39 C44 C43 -172.4(5) . . . . ?
C50 C45 C46 C47 0.1(12) . . . . ?
N3 C45 C46 C47 -179.9(7) . . . . ?
C50 C45 C46 C51 179.8(8) . . . . ?
N3 C45 C46 C51 -0.3(11) . . . . ?
C45 C46 C47 C48 0.2(13) . . . . ?
C51 C46 C47 C48 -179.4(8) . . . . ?
C46 C47 C48 C49 -0.3(14) . . . . ?
C47 C48 C49 C50 -0.1(15) . . . . ?
C48 C49 C50 C45 0.5(15) . . . . ?
C48 C49 C50 C54 -175.9(9) . . . . ?
C46 C45 C50 C49 -0.5(13) . . . . ?
N3 C45 C50 C49 179.6(8) . . . . ?
C46 C45 C50 C54 175.7(8) . . . . ?
N3 C45 C50 C54 -4.3(13) . . . . ?
C47 C46 C51 C53 34.8(11) . . . . ?
C45 C46 C51 C53 -144.8(8) . . . . ?
C47 C46 C51 C52 -89.1(10) . . . . ?
C45 C46 C51 C52 91.3(9) . . . . ?
C49 C50 C54 C56 -72.8(10) . . . . ?
C45 C50 C54 C56 111.0(10) . . . . ?
C49 C50 C54 C55 52.4(12) . . . . ?
C45 C50 C54 C55 -123.8(9) . . . . ?
C62 C57 C58 C59 1.5(12) . . . . ?
N4 C57 C58 C59 177.9(7) . . . . ?
C62 C57 C58 C63 -176.3(8) . . . . ?
N4 C57 C58 C63 0.1(12) . . . . ?
C57 C58 C59 C60 -2.0(13) . . . . ?
C63 C58 C59 C60 175.9(8) . . . . ?
C58 C59 C60 C61 -0.4(14) . . . . ?
C59 C60 C61 C62 3.3(15) . . . . ?
C60 C61 C62 C57 -3.8(14) . . . . ?
C60 C61 C62 C66 179.9(10) . . . . ?
C58 C57 C62 C61 1.3(13) . . . . ?
N4 C57 C62 C61 -175.2(8) . . . . ?
C58 C57 C62 C66 177.5(9) . . . . ?
N4 C57 C62 C66 0.9(13) . . . . ?
C57 C58 C63 C65 -133.6(9) . . . . ?
C59 C58 C63 C65 48.6(11) . . . . ?
C57 C58 C63 C64A 86(2) . . . . ?
C59 C58 C63 C64A -92(2) . . . . ?
C57 C58 C63 C64 113.8(11) . . . . ?
C59 C58 C63 C64 -64.0(12) . . . . ?
C61 C62 C66 C67 92.6(14) . . . . ?
C57 C62 C66 C67 -83.6(14) . . . . ?
C61 C62 C66 C68 -44.5(14) . . . . ?
C57 C62 C66 C68 139.3(9) . . . . ?
C61 C62 C66 C67A 65.3(15) . . . . ?
C57 C62 C66 C67A -110.9(13) . . . . ?
N3 C70 C71 C72 -10.1(13) . . . . ?
C69 C70 C71 C72 167.1(8) . . . . ?
C70 C71 C72 N4 15.3(13) . . . . ?
C70 C71 C72 C73 -161.6(8) . . . . ?
O3 C83 C84 C85 -71.3(8) . . . . ?
C88 C83 C84 C85 49.6(9) . . . . ?
P4 C83 C84 C85 175.7(6) . . . . ?
C83 C84 C85 C86 -55.8(9) . . . . ?
C84 C85 C86 C87 59.3(10) . . . . ?
C85 C86 C87 C88 -59.1(9) . . . . ?
C86 C87 C88 C83 54.2(9) . . . . ?
O3 C83 C88 C87 74.2(8) . . . . ?
C84 C83 C88 C87 -47.8(9) . . . . ?
P4 C83 C88 C87 -171.2(5) . . . . ?
C27 C28 N2 C13 -171.2(7) . . . . ?
C29 C28 N2 C13 8.5(10) . . . . ?
C27 C28 N2 Ti1 14.5(10) . . . . ?
C29 C28 N2 Ti1 -165.8(5) . . . . ?
C14 C13 N2 C28 92.3(8) . . . . ?
C18 C13 N2 C28 -82.4(8) . . . . ?
C14 C13 N2 Ti1 -93.6(7) . . . . ?
C18 C13 N2 Ti1 91.7(7) . . . . ?
C27 C26 N1 C1 164.1(7) . . . . ?
C25 C26 N1 C1 -12.4(10) . . . . ?
C27 C26 N1 Ti1 -22.8(10) . . . . ?
C25 C26 N1 Ti1 160.7(5) . . . . ?
C6 C1 N1 C26 -87.7(8) . . . . ?
C2 C1 N1 C26 91.3(8) . . . . ?
C6 C1 N1 Ti1 99.3(7) . . . . ?
C2 C1 N1 Ti1 -81.6(8) . . . . ?
C71 C72 N4 C57 -172.2(7) . . . . ?
C73 C72 N4 C57 4.3(10) . . . . ?
C71 C72 N4 Ti2 15.6(10) . . . . ?
C73 C72 N4 Ti2 -167.8(6) . . . . ?
C58 C57 N4 C72 -85.8(9) . . . . ?
C62 C57 N4 C72 90.6(8) . . . . ?
C58 C57 N4 Ti2 86.3(8) . . . . ?
C62 C57 N4 Ti2 -97.3(7) . . . . ?
C71 C70 N3 C45 164.0(7) . . . . ?
C69 C70 N3 C45 -13.0(10) . . . . ?
C71 C70 N3 Ti2 -23.4(9) . . . . ?
C69 C70 N3 Ti2 159.5(5) . . . . ?
C50 C45 N3 C70 90.3(9) . . . . ?
C46 C45 N3 C70 -89.7(9) . . . . ?
C50 C45 N3 Ti2 -82.1(9) . . . . ?
C46 C45 N3 Ti2 97.9(7) . . . . ?
C34 C33 P2 C36 -41.2(7) . . . . ?
C35 C33 P2 C36 86.2(6) . . . . ?
C34 C33 P2 C39 80.8(6) . . . . ?
C35 C33 P2 C39 -151.8(5) . . . . ?
C34 C33 P2 P1 -167.5(5) . . . . ?
C35 C33 P2 P1 -40.1(6) . . . . ?
C38 C36 P2 C33 -55.3(6) . . . . ?
C37 C36 P2 C33 71.6(6) . . . . ?
C38 C36 P2 C39 -174.9(5) . . . . ?
C37 C36 P2 C39 -48.1(7) . . . . ?
C38 C36 P2 P1 64.9(6) . . . . ?
C37 C36 P2 P1 -168.2(5) . . . . ?
O1 C39 P2 C33 70.8(5) . . . . ?
C40 C39 P2 C33 -169.9(5) . . . . ?
C44 C39 P2 C33 -46.6(6) . . . . ?
O1 C39 P2 C36 -167.5(4) . . . . ?
C40 C39 P2 C36 -48.2(6) . . . . ?
C44 C39 P2 C36 75.0(6) . . . . ?
O1 C39 P2 P1 -41.2(4) . . . . ?
C40 C39 P2 P1 78.1(5) . . . . ?
C44 C39 P2 P1 -158.6(4) . . . . ?
C79 C77 P4 C80 83.7(6) . . . . ?
C78 C77 P4 C80 -42.1(7) . . . . ?
C79 C77 P4 C83 -154.5(6) . . . . ?
C78 C77 P4 C83 79.8(7) . . . . ?
C79 C77 P4 P3 -42.5(6) . . . . ?
C78 C77 P4 P3 -168.2(5) . . . . ?
C81 C80 P4 C77 70.5(7) . . . . ?
C82 C80 P4 C77 -55.0(6) . . . . ?
C81 C80 P4 C83 -48.2(7) . . . . ?
C82 C80 P4 C83 -173.7(5) . . . . ?
C81 C80 P4 P3 -169.3(5) . . . . ?
C82 C80 P4 P3 65.2(6) . . . . ?
O3 C83 P4 C77 72.5(5) . . . . ?
C84 C83 P4 C77 -169.7(5) . . . . ?
C88 C83 P4 C77 -45.4(6) . . . . ?
O3 C83 P4 C80 -165.6(4) . . . . ?
C84 C83 P4 C80 -47.8(6) . . . . ?
C88 C83 P4 C80 76.4(6) . . . . ?
O3 C83 P4 P3 -39.0(5) . . . . ?
C84 C83 P4 P3 78.8(5) . . . . ?
C88 C83 P4 P3 -157.0(5) . . . . ?
C40 C39 O1 Ti1 -75.8(8) . . . . ?
C44 C39 O1 Ti1 161.8(5) . . . . ?
P2 C39 O1 Ti1 41.5(7) . . . . ?
C84 C83 O3 Ti2 -77.2(8) . . . . ?
C88 C83 O3 Ti2 160.8(5) . . . . ?
P4 C83 O3 Ti2 39.5(8) . . . . ?
C39 O1 Ti1 N2 -119.1(6) . . . . ?
C39 O1 Ti1 N1 154.0(6) . . . . ?
C39 O1 Ti1 Cl1 58.1(7) . . . . ?
C39 O1 Ti1 P1 -17.3(6) . . . . ?
C83 O3 Ti2 N4 -116.4(7) . . . . ?
C83 O3 Ti2 N3 156.9(7) . . . . ?
C83 O3 Ti2 Cl2 62.2(8) . . . . ?
C83 O3 Ti2 P3 -16.5(7) . . . . ?


# start Validation Reply Form
_vrf_PLAT910_4a                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note 
RESPONSE: Beamstop theta-min limit set too high
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# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
