#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:14:23 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705364.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_7705364
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         'C41 H60 Cl1 N2 O2 Ti1'
_chemical_formula_sum            'C41 H60 Cl N2 O2 Ti'
_chemical_formula_weight         696.26
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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             2019-10-07T22:46:26-00:00
_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                 98.640(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9626(9)
_cell_length_b                   11.7424(6)
_cell_length_c                   19.4368(10)
_cell_measurement_reflns_used    10386
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.03
_cell_measurement_wavelength     0.71073
_cell_volume                     3827.5(3)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 154 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  0.0663
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25621
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         2.032
_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
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.33
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0548
_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)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0
_reflns_number_gt                5717
_reflns_number_total             10254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02728f2.cif
_cod_data_source_block           11b
_cod_depositor_comments
'Adding full bibliography for 7705360--7705366.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C41 H60 Cl1 N2 O2 Ti1'
_cod_database_code               7705364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.20781(14) 0.03745(19) 0.30709(13) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.24161(14) -0.0035(2) 0.37302(13) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.20069(15) -0.0891(2) 0.40370(14) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.222477 -0.118322 0.448065 0.039 Uiso 1 1 calc R U . . .
C4 C 0.12889(15) -0.1312(2) 0.36998(15) 0.0339(6) Uani 1 1 d . . . . .
H4 H 0.101647 -0.188723 0.391512 0.041 Uiso 1 1 calc R U . . .
C5 C 0.09676(15) -0.0904(2) 0.30545(14) 0.0310(6) Uani 1 1 d . . . . .
H5 H 0.047396 -0.120177 0.283163 0.037 Uiso 1 1 calc R U . . .
C6 C 0.13505(14) -0.0060(2) 0.27196(13) 0.0252(5) Uani 1 1 d . . . . .
C7 C 0.32029(14) 0.0424(2) 0.41024(13) 0.0285(6) Uani 1 1 d . . . . .
H7 H 0.320134 0.126571 0.402526 0.034 Uiso 1 1 calc R U . . .
C8 C 0.33366(18) 0.0225(3) 0.48907(14) 0.0436(7) Uani 1 1 d . . . . .
H8A H 0.38538 0.054228 0.509364 0.065 Uiso 1 1 calc R U . . .
H8B H 0.291179 0.059896 0.509716 0.065 Uiso 1 1 calc R U . . .
H8C H 0.332976 -0.059481 0.498543 0.065 Uiso 1 1 calc R U . . .
C9 C 0.39173(16) -0.0067(3) 0.37976(15) 0.0394(7) Uani 1 1 d . . . . .
H9A H 0.441342 0.024661 0.404972 0.059 Uiso 1 1 calc R U . . .
H9B H 0.39222 -0.089842 0.384472 0.059 Uiso 1 1 calc R U . . .
H9C H 0.387126 0.013679 0.330433 0.059 Uiso 1 1 calc R U . . .
C10 C 0.09641(14) 0.0353(2) 0.20066(13) 0.0281(6) Uani 1 1 d . . . . .
H10 H 0.13338 0.09097 0.183197 0.034 Uiso 1 1 calc R U . . .
C11 C 0.01702(14) 0.0953(2) 0.20348(15) 0.0338(6) Uani 1 1 d . . . . .
H11A H -0.005819 0.120494 0.156642 0.051 Uiso 1 1 calc R U . . .
H11B H -0.019888 0.042434 0.221189 0.051 Uiso 1 1 calc R U . . .
H11C H 0.025843 0.161452 0.234418 0.051 Uiso 1 1 calc R U . . .
C12 C 0.08300(16) -0.0645(2) 0.14848(15) 0.0385(7) Uani 1 1 d . . . . .
H12A H 0.0581 -0.035942 0.103005 0.058 Uiso 1 1 calc R U . . .
H12B H 0.134363 -0.099773 0.144026 0.058 Uiso 1 1 calc R U . . .
H12C H 0.048034 -0.121238 0.165312 0.058 Uiso 1 1 calc R U . . .
C13 C 0.35609(13) 0.4547(2) 0.29833(13) 0.0233(5) Uani 1 1 d . . . . .
C14 C 0.33111(13) 0.5640(2) 0.27588(13) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.37062(15) 0.6571(2) 0.31033(14) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.354466 0.732177 0.296487 0.039 Uiso 1 1 calc R U . . .
C16 C 0.43273(15) 0.6415(2) 0.36414(14) 0.0356(6) Uani 1 1 d . . . . .
H16 H 0.458751 0.705718 0.387088 0.043 Uiso 1 1 calc R U . . .
C17 C 0.45711(15) 0.5332(2) 0.38467(14) 0.0327(6) Uani 1 1 d . . . . .
H17 H 0.50059 0.523633 0.421166 0.039 Uiso 1 1 calc R U . . .
C18 C 0.41915(14) 0.4374(2) 0.35289(13) 0.0268(5) Uani 1 1 d . . . . .
C19 C 0.26411(14) 0.5854(2) 0.21582(13) 0.0277(6) Uani 1 1 d . . . . .
H19 H 0.244083 0.509609 0.197333 0.033 Uiso 1 1 calc R U . . .
C20 C 0.19375(16) 0.6488(2) 0.23966(15) 0.0365(6) Uani 1 1 d . . . . .
H20A H 0.151986 0.660999 0.199692 0.055 Uiso 1 1 calc R U . . .
H20B H 0.172319 0.603408 0.274889 0.055 Uiso 1 1 calc R U . . .
H20C H 0.212061 0.722582 0.259609 0.055 Uiso 1 1 calc R U . . .
C21 C 0.29200(17) 0.6509(2) 0.15605(14) 0.0378(7) Uani 1 1 d . . . . .
H21A H 0.246849 0.662463 0.118883 0.057 Uiso 1 1 calc R U . . .
H21B H 0.313359 0.725023 0.172963 0.057 Uiso 1 1 calc R U . . .
H21C H 0.333687 0.607394 0.137925 0.057 Uiso 1 1 calc R U . . .
C22 C 0.44682(14) 0.3178(2) 0.37624(14) 0.0289(6) Uani 1 1 d . . . . .
H22 H 0.401456 0.264742 0.361012 0.035 Uiso 1 1 calc R U . . .
C23 C 0.46886(17) 0.3049(3) 0.45451(15) 0.0418(7) Uani 1 1 d . . . . .
H23A H 0.485946 0.22639 0.465526 0.063 Uiso 1 1 calc R U . . .
H23B H 0.512451 0.357252 0.47145 0.063 Uiso 1 1 calc R U . . .
H23C H 0.422396 0.322593 0.477064 0.063 Uiso 1 1 calc R U . . .
C24 C 0.51693(17) 0.2788(3) 0.34107(17) 0.0495(8) Uani 1 1 d . . . . .
H24A H 0.503071 0.286963 0.290523 0.074 Uiso 1 1 calc R U . . .
H24B H 0.56381 0.325604 0.357543 0.074 Uiso 1 1 calc R U . . .
H24C H 0.528876 0.198779 0.352602 0.074 Uiso 1 1 calc R U . . .
C25 C 0.29828(15) -0.0128(2) 0.20244(13) 0.0284(6) Uani 1 1 d . . . . .
H25A H 0.332853 -0.014292 0.166337 0.043 Uiso 1 1 calc R U . . .
H25B H 0.321444 -0.060692 0.241629 0.043 Uiso 1 1 calc R U . . .
H25C H 0.245385 -0.041936 0.18324 0.043 Uiso 1 1 calc R U . . .
C26 C 0.29081(13) 0.1079(2) 0.22726(12) 0.0226(5) Uani 1 1 d . . . . .
C27 C 0.33270(13) 0.1903(2) 0.19568(12) 0.0252(5) Uani 1 1 d . . . . .
H27 H 0.353327 0.16659 0.155171 0.03 Uiso 1 1 calc R U . . .
C28 C 0.34825(13) 0.3039(2) 0.21625(12) 0.0238(5) Uani 1 1 d . . . . .
C29 C 0.40503(15) 0.3686(2) 0.17693(14) 0.0343(6) Uani 1 1 d . . . . .
H29A H 0.421714 0.319203 0.141134 0.051 Uiso 1 1 calc R U . . .
H29B H 0.378007 0.43599 0.154872 0.051 Uiso 1 1 calc R U . . .
H29C H 0.451976 0.392437 0.209444 0.051 Uiso 1 1 calc R U . . .
C30 C 0.20239(14) 0.3602(2) 0.45299(12) 0.0239(5) Uani 1 1 d . . . . .
C31 C 0.14873(15) 0.4641(2) 0.43579(14) 0.0299(6) Uani 1 1 d . . . . .
H31A H 0.112926 0.450451 0.391448 0.036 Uiso 1 1 calc R U . . .
H31B H 0.115102 0.474461 0.472771 0.036 Uiso 1 1 calc R U . . .
C32 C 0.19638(17) 0.5724(2) 0.42937(15) 0.0395(7) Uani 1 1 d . . . . .
H32A H 0.22583 0.565245 0.389303 0.047 Uiso 1 1 calc R U . . .
H32B H 0.15932 0.637672 0.420338 0.047 Uiso 1 1 calc R U . . .
C33 C 0.25501(17) 0.5953(2) 0.49487(15) 0.0391(7) Uani 1 1 d . . . . .
H33A H 0.286328 0.664692 0.488669 0.047 Uiso 1 1 calc R U . . .
H33B H 0.225799 0.607795 0.534653 0.047 Uiso 1 1 calc R U . . .
C34 C 0.31037(15) 0.4941(2) 0.50942(13) 0.0318(6) Uani 1 1 d . . . . .
H34A H 0.348039 0.507874 0.552677 0.038 Uiso 1 1 calc R U . . .
H34B H 0.341783 0.484896 0.470772 0.038 Uiso 1 1 calc R U . . .
C35 C 0.26330(14) 0.3854(2) 0.51719(13) 0.0272(5) Uani 1 1 d . . . . .
H35A H 0.235324 0.392839 0.558147 0.033 Uiso 1 1 calc R U . . .
H35B H 0.30081 0.320586 0.525731 0.033 Uiso 1 1 calc R U . . .
C36 C 0.09631(14) 0.2157(2) 0.40245(12) 0.0240(5) Uani 1 1 d . . . . .
C37 C 0.15371(14) 0.2512(2) 0.46593(12) 0.0254(5) Uani 1 1 d . . . . .
H37 H 0.194013 0.188535 0.473531 0.03 Uiso 1 1 calc R U . . .
C38 C 0.11577(16) 0.2552(2) 0.53333(14) 0.0365(7) Uani 1 1 d . . . . .
H38A H 0.158456 0.247543 0.573808 0.044 Uiso 1 1 calc R U . . .
H38B H 0.090344 0.330528 0.536607 0.044 Uiso 1 1 calc R U . . .
C39 C 0.05364(17) 0.1625(3) 0.53732(15) 0.0426(7) Uani 1 1 d . . . . .
H39A H 0.079224 0.086742 0.53745 0.051 Uiso 1 1 calc R U . . .
H39B H 0.030954 0.17066 0.581111 0.051 Uiso 1 1 calc R U . . .
C40 C -0.01208(16) 0.1713(3) 0.47607(14) 0.0373(7) Uani 1 1 d . . . . .
H40A H -0.036165 0.248261 0.474525 0.045 Uiso 1 1 calc R U . . .
H40B H -0.054249 0.11484 0.48082 0.045 Uiso 1 1 calc R U . . .
C41 C 0.02225(15) 0.1492(2) 0.40944(14) 0.0321(6) Uani 1 1 d . . . . .
H41A H 0.034487 0.066982 0.406966 0.038 Uiso 1 1 calc R U . . .
H41B H -0.019014 0.167431 0.369315 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12409(3) 0.36890(5) 0.21529(3) 0.02920(15) Uani 1 1 d . . . . .
N1 N 0.24594(11) 0.13139(16) 0.27718(10) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.31733(11) 0.35327(16) 0.26761(10) 0.0213(4) Uani 1 1 d . . . . .
O1 O 0.24483(9) 0.33824(14) 0.39589(8) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.11173(9) 0.23221(14) 0.34340(8) 0.0245(4) Uani 1 1 d . . . . .
Ti1 Ti 0.21399(2) 0.29311(4) 0.30573(2) 0.02013(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.5(2) . . ?
C2 C1 N1 118.8(2) . . ?
C6 C1 N1 119.5(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C7 120.5(2) . . ?
C1 C2 C7 121.4(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C10 118.9(2) . . ?
C1 C6 C10 123.4(2) . . ?
C2 C7 C8 114.2(2) . . ?
C2 C7 C9 111.7(2) . . ?
C8 C7 C9 108.7(2) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.1(2) . . ?
C6 C10 C12 110.9(2) . . ?
C11 C10 C12 109.3(2) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.0(2) . . ?
C14 C13 N2 121.9(2) . . ?
C18 C13 N2 116.1(2) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C19 119.1(2) . . ?
C13 C14 C19 123.1(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 117.8(2) . . ?
C17 C18 C22 120.6(2) . . ?
C13 C18 C22 121.6(2) . . ?
C14 C19 C21 112.7(2) . . ?
C14 C19 C20 111.9(2) . . ?
C21 C19 C20 109.2(2) . . ?
C14 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 114.1(2) . . ?
C23 C22 C24 109.1(2) . . ?
C18 C22 C24 111.6(2) . . ?
C23 C22 H22 107.3 . . ?
C18 C22 H22 107.2 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.6(2) . . ?
N1 C26 C25 120.4(2) . . ?
C27 C26 C25 116.0(2) . . ?
C26 C27 C28 128.2(2) . . ?
C26 C27 H27 115.9 . . ?
C28 C27 H27 115.9 . . ?
N2 C28 C27 123.3(2) . . ?
N2 C28 C29 120.8(2) . . ?
C27 C28 C29 115.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C35 108.12(18) . . ?
O1 C30 C31 109.02(19) . . ?
C35 C30 C31 109.4(2) . . ?
O1 C30 C37 108.41(19) . . ?
C35 C30 C37 109.66(19) . . ?
C31 C30 C37 112.16(19) . . ?
C32 C31 C30 112.3(2) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 111.6(2) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108 . . ?
C34 C33 C32 109.1(2) . . ?
C34 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C35 110.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C30 112.4(2) . . ?
C34 C35 H35A 109.1 . . ?
C30 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C30 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
O2 C36 C41 117.7(2) . . ?
O2 C36 C37 121.1(2) . . ?
C41 C36 C37 121.0(2) . . ?
C36 C37 C38 113.7(2) . . ?
C36 C37 C30 112.66(19) . . ?
C38 C37 C30 114.1(2) . . ?
C36 C37 H37 105.1 . . ?
C38 C37 H37 105.1 . . ?
C30 C37 H37 105.1 . . ?
C39 C38 C37 113.6(2) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 110.2(2) . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 109.2(2) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C36 C41 C40 114.9(2) . . ?
C36 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C36 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C26 N1 C1 117.94(19) . . ?
C26 N1 Ti1 125.35(15) . . ?
C1 N1 Ti1 116.16(14) . . ?
C28 N2 C13 117.61(19) . . ?
C28 N2 Ti1 123.84(16) . . ?
C13 N2 Ti1 118.55(14) . . ?
C30 O1 Ti1 133.51(14) . . ?
C36 O2 Ti1 132.79(15) . . ?
O1 Ti1 N1 118.22(8) . . ?
O1 Ti1 O2 84.11(7) . . ?
N1 Ti1 O2 92.53(7) . . ?
O1 Ti1 N2 96.06(7) . . ?
N1 Ti1 N2 87.06(7) . . ?
O2 Ti1 N2 179.58(7) . . ?
O1 Ti1 Cl1 132.37(6) . . ?
N1 Ti1 Cl1 108.45(6) . . ?
O2 Ti1 Cl1 84.95(5) . . ?
N2 Ti1 Cl1 95.21(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.408(3) . ?
C1 C6 1.413(3) . ?
C1 N1 1.444(3) . ?
C2 C3 1.404(3) . ?
C2 C7 1.518(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.95 . ?
C4 C5 1.377(4) . ?
C4 H4 0.95 . ?
C5 C6 1.398(3) . ?
C5 H5 0.95 . ?
C6 C10 1.521(4) . ?
C7 C8 1.533(3) . ?
C7 C9 1.539(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.528(3) . ?
C10 C12 1.544(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.400(3) . ?
C13 C18 1.403(3) . ?
C13 N2 1.446(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.523(3) . ?
C15 C16 1.381(4) . ?
C15 H15 0.95 . ?
C16 C17 1.378(4) . ?
C16 H16 0.95 . ?
C17 C18 1.394(3) . ?
C17 H17 0.95 . ?
C18 C22 1.527(3) . ?
C19 C21 1.527(3) . ?
C19 C20 1.536(3) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.519(4) . ?
C22 C24 1.528(3) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.509(3) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.349(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.407(3) . ?
C27 H27 0.95 . ?
C28 N2 1.328(3) . ?
C28 C29 1.520(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O1 1.434(3) . ?
C30 C35 1.525(3) . ?
C30 C31 1.529(3) . ?
C30 C37 1.564(3) . ?
C31 C32 1.522(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.517(4) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.514(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.525(3) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 O2 1.230(3) . ?
C36 C41 1.503(3) . ?
C36 C37 1.511(3) . ?
C37 C38 1.545(3) . ?
C37 H37 1 . ?
C38 C39 1.525(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.507(4) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.520(3) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
Cl1 Ti1 2.3243(7) . ?
N1 Ti1 2.0733(19) . ?
N2 Ti1 2.1238(19) . ?
O1 Ti1 1.8302(16) . ?
O2 Ti1 2.1068(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(4) . . . . ?
N1 C1 C2 C3 175.3(2) . . . . ?
C6 C1 C2 C7 179.3(2) . . . . ?
N1 C1 C2 C7 -5.0(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C7 C2 C3 C4 180.0(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C10 179.9(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
N1 C1 C6 C5 -174.7(2) . . . . ?
C2 C1 C6 C10 -179.8(2) . . . . ?
N1 C1 C6 C10 4.5(3) . . . . ?
C3 C2 C7 C8 -21.2(3) . . . . ?
C1 C2 C7 C8 159.1(2) . . . . ?
C3 C2 C7 C9 102.7(3) . . . . ?
C1 C2 C7 C9 -77.0(3) . . . . ?
C5 C6 C10 C11 64.8(3) . . . . ?
C1 C6 C10 C11 -114.4(3) . . . . ?
C5 C6 C10 C12 -57.6(3) . . . . ?
C1 C6 C10 C12 123.2(2) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
N2 C13 C14 C15 177.9(2) . . . . ?
C18 C13 C14 C19 178.6(2) . . . . ?
N2 C13 C14 C19 -2.7(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C19 C14 C15 C16 -178.7(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C17 C18 C13 1.1(4) . . . . ?
C16 C17 C18 C22 -180.0(2) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
N2 C13 C18 C17 -178.9(2) . . . . ?
C14 C13 C18 C22 -179.0(2) . . . . ?
N2 C13 C18 C22 2.2(3) . . . . ?
C15 C14 C19 C21 60.4(3) . . . . ?
C13 C14 C19 C21 -119.0(3) . . . . ?
C15 C14 C19 C20 -63.1(3) . . . . ?
C13 C14 C19 C20 117.5(3) . . . . ?
C17 C18 C22 C23 40.4(3) . . . . ?
C13 C18 C22 C23 -140.8(2) . . . . ?
C17 C18 C22 C24 -83.8(3) . . . . ?
C13 C18 C22 C24 95.0(3) . . . . ?
N1 C26 C27 C28 12.1(4) . . . . ?
C25 C26 C27 C28 -167.7(2) . . . . ?
C26 C27 C28 N2 -6.6(4) . . . . ?
C26 C27 C28 C29 172.1(2) . . . . ?
O1 C30 C31 C32 -64.9(3) . . . . ?
C35 C30 C31 C32 53.1(3) . . . . ?
C37 C30 C31 C32 175.0(2) . . . . ?
C30 C31 C32 C33 -56.5(3) . . . . ?
C31 C32 C33 C34 57.7(3) . . . . ?
C32 C33 C34 C35 -57.9(3) . . . . ?
C33 C34 C35 C30 57.7(3) . . . . ?
O1 C30 C35 C34 64.7(2) . . . . ?
C31 C30 C35 C34 -53.9(3) . . . . ?
C37 C30 C35 C34 -177.3(2) . . . . ?
O2 C36 C37 C38 163.8(2) . . . . ?
C41 C36 C37 C38 -22.1(3) . . . . ?
O2 C36 C37 C30 32.0(3) . . . . ?
C41 C36 C37 C30 -153.9(2) . . . . ?
O1 C30 C37 C36 -57.8(2) . . . . ?
C35 C30 C37 C36 -175.64(19) . . . . ?
C31 C30 C37 C36 62.6(3) . . . . ?
O1 C30 C37 C38 170.6(2) . . . . ?
C35 C30 C37 C38 52.8(3) . . . . ?
C31 C30 C37 C38 -69.0(3) . . . . ?
C36 C37 C38 C39 35.7(3) . . . . ?
C30 C37 C38 C39 166.8(2) . . . . ?
C37 C38 C39 C40 -58.2(3) . . . . ?
C38 C39 C40 C41 63.8(3) . . . . ?
O2 C36 C41 C40 -156.1(2) . . . . ?
C37 C36 C41 C40 29.5(3) . . . . ?
C39 C40 C41 C36 -49.2(3) . . . . ?
C27 C26 N1 C1 -178.0(2) . . . . ?
C25 C26 N1 C1 1.9(3) . . . . ?
C27 C26 N1 Ti1 10.9(3) . . . . ?
C25 C26 N1 Ti1 -169.30(17) . . . . ?
C2 C1 N1 C26 102.1(3) . . . . ?
C6 C1 N1 C26 -82.1(3) . . . . ?
C2 C1 N1 Ti1 -85.9(2) . . . . ?
C6 C1 N1 Ti1 89.9(2) . . . . ?
C27 C28 N2 C13 160.7(2) . . . . ?
C29 C28 N2 C13 -17.9(3) . . . . ?
C27 C28 N2 Ti1 -20.2(3) . . . . ?
C29 C28 N2 Ti1 161.14(17) . . . . ?
C14 C13 N2 C28 94.2(3) . . . . ?
C18 C13 N2 C28 -87.0(3) . . . . ?
C14 C13 N2 Ti1 -84.9(2) . . . . ?
C18 C13 N2 Ti1 93.9(2) . . . . ?
C35 C30 O1 Ti1 175.07(16) . . . . ?
C31 C30 O1 Ti1 -66.1(3) . . . . ?
C37 C30 O1 Ti1 56.3(3) . . . . ?
C41 C36 O2 Ti1 -168.00(16) . . . . ?
C37 C36 O2 Ti1 6.3(3) . . . . ?
C30 O1 Ti1 N1 -110.9(2) . . . . ?
C30 O1 Ti1 O2 -21.21(19) . . . . ?
C30 O1 Ti1 N2 159.2(2) . . . . ?
C30 O1 Ti1 Cl1 56.4(2) . . . . ?
