#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:14:23 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705360
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Szynkiewicz, Natalia'
'Pikies, Jerzy'
'Ponikiewski, Łukasz'
_publ_section_title
;
 Synthesis of compounds with C-P-P and C[double bond, length as m-dash]P-P
 bond systems based on the phospha-Wittig reaction.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13635
_journal_page_last               13646
_journal_paper_doi               10.1039/d0dt02728f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C64 H100 Cl2 N4 O2 Si2 Ti2'
_chemical_formula_sum            'C64 H100 Cl2 N4 O2 Si2 Ti2'
_chemical_formula_weight         1180.35
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-08-26T10:15:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.710(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.982(2)
_cell_length_b                   14.2942(8)
_cell_length_c                   22.987(2)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.93
_cell_measurement_wavelength     0.71073
_cell_volume                     6561.5(10)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      ' 134 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16971
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0840P)²+8.9382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1988
_reflns_Friedel_coverage         0
_reflns_number_gt                4089
_reflns_number_total             7799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02728f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7705360--7705366.cif.'
_cod_original_cell_volume        6561.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705360
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7681(2) 0.5290(3) 0.4838(2) 0.0320(10) Uani 1 1 d . . . . .
C2 C 0.8367(3) 0.5438(3) 0.5195(2) 0.0427(12) Uani 1 1 d . . . . .
C3 C 0.8724(3) 0.5875(4) 0.4887(3) 0.0529(14) Uani 1 1 d . . . . .
H3 H 0.918732 0.600292 0.512459 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8422(3) 0.6120(4) 0.4254(3) 0.0527(14) Uani 1 1 d . . . . .
H4 H 0.8674 0.642352 0.405928 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7761(3) 0.5931(3) 0.3903(3) 0.0495(13) Uani 1 1 d . . . . .
H5 H 0.756258 0.608181 0.345986 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7365(3) 0.5519(3) 0.4179(2) 0.0401(11) Uani 1 1 d . . . . .
C7 C 0.8716(3) 0.5155(4) 0.5889(3) 0.0560(15) Uani 1 1 d . . . . .
H7 H 0.843615 0.466619 0.597212 0.067 Uiso 1 1 calc R U . . .
C8 C 0.9402(3) 0.4727(7) 0.6035(4) 0.105(3) Uani 1 1 d . . . . .
H8A H 0.961838 0.454872 0.648754 0.158 Uiso 1 1 calc R U . . .
H8B H 0.934575 0.417098 0.576747 0.158 Uiso 1 1 calc R U . . .
H8C H 0.968056 0.518599 0.594255 0.158 Uiso 1 1 calc R U . . .
C9 C 0.8785(4) 0.5981(6) 0.6336(3) 0.103(3) Uani 1 1 d . . . . .
H9A H 0.901295 0.577476 0.678199 0.154 Uiso 1 1 calc R U . . .
H9B H 0.904638 0.647839 0.625462 0.154 Uiso 1 1 calc R U . . .
H9C H 0.833906 0.621973 0.625688 0.154 Uiso 1 1 calc R U . . .
C10 C 0.6645(3) 0.5324(4) 0.3753(2) 0.0484(13) Uani 1 1 d . . . . .
H10 H 0.643042 0.506768 0.402681 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6592(3) 0.4581(4) 0.3259(2) 0.0632(16) Uani 1 1 d . . . . .
H11A H 0.611965 0.446013 0.298405 0.095 Uiso 1 1 calc R U . . .
H11B H 0.681845 0.480211 0.299707 0.095 Uiso 1 1 calc R U . . .
H11C H 0.680543 0.400233 0.347891 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6248(4) 0.6189(5) 0.3410(3) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.578433 0.601043 0.314137 0.126 Uiso 1 1 calc R U . . .
H12B H 0.625556 0.665184 0.372726 0.126 Uiso 1 1 calc R U . . .
H12C H 0.645101 0.645946 0.31409 0.126 Uiso 1 1 calc R U . . .
C13 C 0.7157(2) 0.2997(3) 0.6561(2) 0.0300(9) Uani 1 1 d . . . . .
C14 C 0.6670(2) 0.2357(3) 0.6554(2) 0.0354(10) Uani 1 1 d . . . . .
C15 C 0.6834(3) 0.1769(3) 0.7089(3) 0.0509(14) Uani 1 1 d . . . . .
H15 H 0.651167 0.132985 0.709527 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7442(3) 0.1813(4) 0.7598(3) 0.0518(14) Uani 1 1 d . . . . .
H16 H 0.753238 0.142189 0.795913 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7915(3) 0.2405(4) 0.7594(2) 0.0457(12) Uani 1 1 d . . . . .
H17 H 0.834193 0.241101 0.794689 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7792(2) 0.3013(3) 0.7081(2) 0.0355(10) Uani 1 1 d . . . . .
C19 C 0.5979(2) 0.2290(3) 0.6008(2) 0.0440(12) Uani 1 1 d . . . . .
H19 H 0.595249 0.274319 0.566631 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5856(3) 0.1297(4) 0.5721(3) 0.0533(14) Uani 1 1 d . . . . .
H20A H 0.54081 0.126457 0.536853 0.08 Uiso 1 1 calc R U . . .
H20B H 0.619253 0.115065 0.555852 0.08 Uiso 1 1 calc R U . . .
H20C H 0.58888 0.084367 0.605242 0.08 Uiso 1 1 calc R U . . .
C21 C 0.5426(3) 0.2529(4) 0.6229(3) 0.0602(15) Uani 1 1 d . . . . .
H21A H 0.498708 0.247871 0.586514 0.09 Uiso 1 1 calc R U . . .
H21B H 0.544811 0.209163 0.656553 0.09 Uiso 1 1 calc R U . . .
H21C H 0.549022 0.316913 0.639689 0.09 Uiso 1 1 calc R U . . .
C22 C 0.8344(2) 0.3659(4) 0.7090(2) 0.0430(12) Uani 1 1 d . . . . .
H22 H 0.81298 0.413005 0.674213 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8845(3) 0.3122(5) 0.6928(3) 0.0711(18) Uani 1 1 d . . . . .
H23A H 0.919763 0.354714 0.693617 0.107 Uiso 1 1 calc R U . . .
H23B H 0.904319 0.262267 0.724349 0.107 Uiso 1 1 calc R U . . .
H23C H 0.861774 0.284757 0.650024 0.107 Uiso 1 1 calc R U . . .
C24 C 0.8696(3) 0.4204(4) 0.7715(3) 0.0672(17) Uani 1 1 d . . . . .
H24A H 0.836301 0.454633 0.781098 0.101 Uiso 1 1 calc R U . . .
H24B H 0.893737 0.376652 0.806429 0.101 Uiso 1 1 calc R U . . .
H24C H 0.901385 0.464673 0.766979 0.101 Uiso 1 1 calc R U . . .
C25 C 0.7009(3) 0.6582(3) 0.5238(3) 0.0536(14) Uani 1 1 d . . . . .
H25A H 0.67881 0.694206 0.545823 0.08 Uiso 1 1 calc R U . . .
H25B H 0.746952 0.680467 0.537434 0.08 Uiso 1 1 calc R U . . .
H25C H 0.676361 0.66646 0.47743 0.08 Uiso 1 1 calc R U . . .
C26 C 0.7016(2) 0.5550(3) 0.54049(19) 0.0294(9) Uani 1 1 d . . . . .
C27 C 0.6743(2) 0.5336(3) 0.58426(19) 0.0275(9) Uani 1 1 d . . . . .
H27 H 0.648072 0.581755 0.590937 0.033 Uiso 1 1 calc R U . . .
C28 C 0.67999(19) 0.4524(3) 0.61914(19) 0.0268(9) Uani 1 1 d . . . . .
C29 C 0.6642(2) 0.4617(3) 0.6765(2) 0.0353(10) Uani 1 1 d . . . . .
H29A H 0.649838 0.525905 0.679047 0.053 Uiso 1 1 calc R U . . .
H29B H 0.628179 0.418163 0.6724 0.053 Uiso 1 1 calc R U . . .
H29C H 0.704218 0.447107 0.715417 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5061(3) 0.3530(6) 0.3339(3) 0.099(3) Uani 1 1 d . . . . .
H30A H 0.458483 0.368734 0.311512 0.148 Uiso 1 1 calc R U . . .
H30B H 0.532111 0.392396 0.317729 0.148 Uiso 1 1 calc R U . . .
H30C H 0.512761 0.287065 0.326549 0.148 Uiso 1 1 calc R U . . .
C31 C 0.5222(3) 0.4981(4) 0.4335(3) 0.0698(18) Uani 1 1 d . . . . .
H31A H 0.474814 0.51484 0.410329 0.105 Uiso 1 1 calc R U . . .
H31B H 0.536212 0.508776 0.479457 0.105 Uiso 1 1 calc R U . . .
H31C H 0.549245 0.536936 0.418243 0.105 Uiso 1 1 calc R U . . .
C32 C 0.4817(3) 0.2987(4) 0.4448(3) 0.0685(17) Uani 1 1 d . . . . .
H32A H 0.434513 0.315256 0.420568 0.103 Uiso 1 1 calc R U . . .
H32B H 0.488531 0.233014 0.436749 0.103 Uiso 1 1 calc R U . . .
H32C H 0.494227 0.307737 0.490634 0.103 Uiso 1 1 calc R U . . .
Cl1 Cl 0.77104(7) 0.31582(8) 0.45787(6) 0.0455(3) Uani 1 1 d . . . . .
O1 O 0.61244(14) 0.3482(2) 0.45842(14) 0.0353(7) Uani 1 1 d . . . . .
Ti1 Ti 0.70015(3) 0.34960(5) 0.51449(3) 0.02215(18) Uani 1 1 d . . . . .
N1 N 0.72902(17) 0.4911(2) 0.51633(16) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.70078(16) 0.3701(2) 0.60595(15) 0.0239(7) Uani 1 1 d . . . . .
Si1 Si 0.53386(6) 0.37335(10) 0.41948(6) 0.0388(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.3(4) . . ?
C2 C1 N1 118.5(4) . . ?
C6 C1 N1 120.2(4) . . ?
C1 C2 C3 117.7(5) . . ?
C1 C2 C7 121.8(4) . . ?
C3 C2 C7 120.5(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.5(5) . . ?
C5 C6 C10 117.9(5) . . ?
C1 C6 C10 124.6(4) . . ?
C2 C7 C8 111.0(5) . . ?
C2 C7 C9 111.5(5) . . ?
C8 C7 C9 110.5(6) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.3(4) . . ?
C6 C10 C12 113.9(5) . . ?
C11 C10 C12 109.3(5) . . ?
C6 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.2(4) . . ?
C14 C13 N2 121.4(4) . . ?
C18 C13 N2 118.3(4) . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 C19 123.1(4) . . ?
C15 C14 C19 119.2(4) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.6(4) . . ?
C17 C18 C22 119.7(4) . . ?
C13 C18 C22 121.7(4) . . ?
C14 C19 C20 110.5(4) . . ?
C14 C19 C21 111.6(4) . . ?
C20 C19 C21 108.9(4) . . ?
C14 C19 H19 108.6 . . ?
C20 C19 H19 108.6 . . ?
C21 C19 H19 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 110.3(4) . . ?
C23 C22 C24 110.8(5) . . ?
C18 C22 C24 114.3(4) . . ?
C23 C22 H22 107 . . ?
C18 C22 H22 107 . . ?
C24 C22 H22 107 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.4(4) . . ?
N1 C26 C25 121.1(4) . . ?
C27 C26 C25 115.4(4) . . ?
C28 C27 C26 129.4(4) . . ?
C28 C27 H27 115.3 . . ?
C26 C27 H27 115.3 . . ?
N2 C28 C27 124.1(4) . . ?
N2 C28 C29 120.1(4) . . ?
C27 C28 C29 115.8(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Ti1 Cl1 Ti1 101.74(4) . 7_656 ?
Si1 O1 Ti1 163.80(19) . . ?
O1 Ti1 N1 104.18(14) . . ?
O1 Ti1 N2 105.69(13) . . ?
N1 Ti1 N2 88.32(12) . . ?
O1 Ti1 Cl1 109.97(10) . . ?
N1 Ti1 Cl1 86.97(9) . . ?
N2 Ti1 Cl1 144.10(10) . . ?
O1 Ti1 Cl1 104.77(11) . 7_656 ?
N1 Ti1 Cl1 150.56(10) . 7_656 ?
N2 Ti1 Cl1 88.98(9) . 7_656 ?
Cl1 Ti1 Cl1 78.26(4) . 7_656 ?
C26 N1 C1 115.1(3) . . ?
C26 N1 Ti1 118.6(3) . . ?
C1 N1 Ti1 125.5(3) . . ?
C28 N2 C13 114.2(3) . . ?
C28 N2 Ti1 118.9(3) . . ?
C13 N2 Ti1 126.5(2) . . ?
O1 Si1 C30 111.1(2) . . ?
O1 Si1 C32 111.1(2) . . ?
C30 Si1 C32 106.2(3) . . ?
O1 Si1 C31 108.1(2) . . ?
C30 Si1 C31 109.5(4) . . ?
C32 Si1 C31 110.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(7) . ?
C1 C6 1.415(6) . ?
C1 N1 1.458(5) . ?
C2 C3 1.404(6) . ?
C2 C7 1.509(7) . ?
C3 C4 1.369(8) . ?
C3 H3 0.95 . ?
C4 C5 1.363(8) . ?
C4 H4 0.95 . ?
C5 C6 1.403(6) . ?
C5 H5 0.95 . ?
C6 C10 1.499(7) . ?
C7 C8 1.529(8) . ?
C7 C9 1.531(9) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.524(7) . ?
C10 C12 1.528(8) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.402(6) . ?
C13 C18 1.408(6) . ?
C13 N2 1.461(5) . ?
C14 C15 1.408(6) . ?
C14 C19 1.516(7) . ?
C15 C16 1.361(7) . ?
C15 H15 0.95 . ?
C16 C17 1.346(7) . ?
C16 H16 0.95 . ?
C17 C18 1.397(6) . ?
C17 H17 0.95 . ?
C18 C22 1.517(7) . ?
C19 C20 1.541(7) . ?
C19 C21 1.541(7) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.511(7) . ?
C22 C24 1.529(7) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.523(6) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.337(5) . ?
C26 C27 1.404(6) . ?
C27 C28 1.386(6) . ?
C27 H27 0.95 . ?
C28 N2 1.343(5) . ?
C28 C29 1.503(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si1 1.822(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.850(6) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.830(6) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
Cl1 Ti1 2.4600(12) . ?
Cl1 Ti1 2.4617(13) 7_656 ?
O1 Si1 1.619(3) . ?
O1 Ti1 1.817(3) . ?
Ti1 N1 2.115(3) . ?
Ti1 N2 2.117(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.9(7) . . . . ?
N1 C1 C2 C3 -174.8(4) . . . . ?
C6 C1 C2 C7 -177.0(4) . . . . ?
N1 C1 C2 C7 4.3(7) . . . . ?
C1 C2 C3 C4 -2.3(8) . . . . ?
C7 C2 C3 C4 178.6(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C4 C5 C6 C10 -179.2(5) . . . . ?
C2 C1 C6 C5 -2.3(6) . . . . ?
N1 C1 C6 C5 176.4(4) . . . . ?
C2 C1 C6 C10 175.7(4) . . . . ?
N1 C1 C6 C10 -5.6(7) . . . . ?
C1 C2 C7 C8 139.3(6) . . . . ?
C3 C2 C7 C8 -41.6(7) . . . . ?
C1 C2 C7 C9 -97.0(6) . . . . ?
C3 C2 C7 C9 82.1(6) . . . . ?
C5 C6 C10 C11 65.9(6) . . . . ?
C1 C6 C10 C11 -112.1(5) . . . . ?
C5 C6 C10 C12 -57.4(6) . . . . ?
C1 C6 C10 C12 124.6(5) . . . . ?
C18 C13 C14 C15 2.3(6) . . . . ?
N2 C13 C14 C15 -173.5(4) . . . . ?
C18 C13 C14 C19 -179.1(4) . . . . ?
N2 C13 C14 C19 5.2(6) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C19 C14 C15 C16 -178.7(4) . . . . ?
C14 C15 C16 C17 -2.2(8) . . . . ?
C15 C16 C17 C18 2.2(8) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
C16 C17 C18 C22 -179.0(4) . . . . ?
C14 C13 C18 C17 -2.4(6) . . . . ?
N2 C13 C18 C17 173.5(4) . . . . ?
C14 C13 C18 C22 176.8(4) . . . . ?
N2 C13 C18 C22 -7.3(6) . . . . ?
C13 C14 C19 C20 121.6(5) . . . . ?
C15 C14 C19 C20 -59.7(6) . . . . ?
C13 C14 C19 C21 -117.1(5) . . . . ?
C15 C14 C19 C21 61.5(6) . . . . ?
C17 C18 C22 C23 77.0(6) . . . . ?
C13 C18 C22 C23 -102.1(5) . . . . ?
C17 C18 C22 C24 -48.6(6) . . . . ?
C13 C18 C22 C24 132.3(5) . . . . ?
N1 C26 C27 C28 12.7(7) . . . . ?
C25 C26 C27 C28 -164.7(5) . . . . ?
C26 C27 C28 N2 -16.3(7) . . . . ?
C26 C27 C28 C29 161.0(4) . . . . ?
Si1 O1 Ti1 N1 -44.0(8) . . . . ?
Si1 O1 Ti1 N2 48.2(8) . . . . ?
Si1 O1 Ti1 Cl1 -136.0(7) . . . . ?
Si1 O1 Ti1 Cl1 141.4(7) . . . 7_656 ?
C27 C26 N1 C1 -166.4(4) . . . . ?
C25 C26 N1 C1 10.9(6) . . . . ?
C27 C26 N1 Ti1 23.5(5) . . . . ?
C25 C26 N1 Ti1 -159.2(4) . . . . ?
C2 C1 N1 C26 91.0(5) . . . . ?
C6 C1 N1 C26 -87.7(5) . . . . ?
C2 C1 N1 Ti1 -99.6(4) . . . . ?
C6 C1 N1 Ti1 81.6(5) . . . . ?
C27 C28 N2 C13 168.3(4) . . . . ?
C29 C28 N2 C13 -8.9(5) . . . . ?
C27 C28 N2 Ti1 -17.4(5) . . . . ?
C29 C28 N2 Ti1 165.4(3) . . . . ?
C14 C13 N2 C28 92.2(5) . . . . ?
C18 C13 N2 C28 -83.6(4) . . . . ?
C14 C13 N2 Ti1 -81.6(4) . . . . ?
C18 C13 N2 Ti1 102.6(4) . . . . ?
Ti1 O1 Si1 C30 139.9(8) . . . . ?
Ti1 O1 Si1 C32 -102.1(8) . . . . ?
Ti1 O1 Si1 C31 19.7(8) . . . . ?
