#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:14:23 +0100 (vie 06 de nov de 2020) $
#$Revision: 258837 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/53/7705362.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_7705362
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         'C43 H64 Cl1 N2 O2 Ti1'
_chemical_formula_sum            'C43 H64 Cl N2 O2 Ti'
_chemical_formula_weight         724.31
_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             2020-09-01T12:23:58-00:00
_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                 109.089(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6443(16)
_cell_length_b                   18.6688(7)
_cell_length_c                   19.2429(10)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.83
_cell_measurement_wavelength     0.71073
_cell_volume                     8027.0(8)
_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-2018/3 (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 0.99
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      ' 183 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  0.0503
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27717
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_min         2.24
_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    0.317
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     464
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1044P)²+5.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.214
_reflns_Friedel_coverage         0
_reflns_number_gt                6015
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02728f2.cif
_cod_data_source_block           12
_cod_depositor_comments
'Adding full bibliography for 7705360--7705366.cif.'
_cod_original_cell_volume        8026.9(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705362
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.96
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 0.39340(13) 0.29094(16) 0.30928(16) 0.0414(6) Uani 1 1 d . . . . .
C2 C 0.40813(15) 0.36353(19) 0.30463(17) 0.0505(8) Uani 1 1 d . . . . .
C3 C 0.46119(17) 0.3886(2) 0.3550(2) 0.0649(10) Uani 1 1 d . . . . .
H3 H 0.472248 0.437206 0.352717 0.078 Uiso 1 1 calc R U . . .
C4 C 0.49792(17) 0.3447(2) 0.4079(2) 0.0633(10) Uani 1 1 d . . . . .
H4 H 0.534013 0.363214 0.441274 0.076 Uiso 1 1 calc R U . . .
C5 C 0.48308(14) 0.27423(19) 0.41300(18) 0.0512(8) Uani 1 1 d . . . . .
H5 H 0.508767 0.244829 0.450415 0.061 Uiso 1 1 calc R U . . .
C6 C 0.43055(13) 0.24507(17) 0.36384(16) 0.0424(7) Uani 1 1 d . . . . .
C7 C 0.36753(18) 0.41308(19) 0.2467(2) 0.0612(9) Uani 1 1 d . . . . .
H7 H 0.325214 0.400446 0.241341 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3762(2) 0.4925(2) 0.2668(2) 0.0884(15) Uani 1 1 d . . . . .
H8A H 0.374986 0.499467 0.316771 0.133 Uiso 1 1 calc R U . . .
H8B H 0.344215 0.520394 0.232104 0.133 Uiso 1 1 calc R U . . .
H8C H 0.415053 0.508407 0.264485 0.133 Uiso 1 1 calc R U . . .
C9 C 0.37606(19) 0.4008(2) 0.1715(2) 0.0694(11) Uani 1 1 d . . . . .
H9A H 0.418825 0.402099 0.177464 0.104 Uiso 1 1 calc R U . . .
H9B H 0.355214 0.438479 0.137241 0.104 Uiso 1 1 calc R U . . .
H9C H 0.359566 0.353982 0.152061 0.104 Uiso 1 1 calc R U . . .
C10 C 0.41658(13) 0.16711(16) 0.37210(17) 0.0446(7) Uani 1 1 d . . . . .
H10 H 0.380991 0.15366 0.329115 0.054 Uiso 1 1 calc R U . . .
C11 C 0.40080(14) 0.15429(18) 0.44240(18) 0.0500(8) Uani 1 1 d . . . . .
H11A H 0.43197 0.175082 0.484529 0.075 Uiso 1 1 calc R U . . .
H11B H 0.398069 0.102682 0.450091 0.075 Uiso 1 1 calc R U . . .
H11C H 0.362272 0.176907 0.437457 0.075 Uiso 1 1 calc R U . . .
C12 C 0.46877(15) 0.1177(2) 0.3723(2) 0.0603(9) Uani 1 1 d . . . . .
H12A H 0.481488 0.128946 0.329896 0.09 Uiso 1 1 calc R U . . .
H12B H 0.455682 0.067646 0.369343 0.09 Uiso 1 1 calc R U . . .
H12C H 0.502366 0.125028 0.417748 0.09 Uiso 1 1 calc R U . . .
C13 C 0.15443(13) 0.30891(17) 0.14358(15) 0.0434(7) Uani 1 1 d . . . . .
C14 C 0.10185(15) 0.2780(2) 0.14894(19) 0.0568(9) Uani 1 1 d . . . . .
C15 C 0.04905(16) 0.3183(2) 0.1242(2) 0.0693(11) Uani 1 1 d . . . . .
H15 H 0.013215 0.299155 0.128828 0.083 Uiso 1 1 calc R U . . .
C16 C 0.04801(17) 0.3848(2) 0.0934(2) 0.0676(11) Uani 1 1 d . . . . .
H16 H 0.011492 0.410792 0.076519 0.081 Uiso 1 1 calc R U . . .
C17 C 0.09913(17) 0.41417(19) 0.08690(17) 0.0578(9) Uani 1 1 d . . . . .
H17 H 0.09761 0.46002 0.064938 0.069 Uiso 1 1 calc R U . . .
C18 C 0.15346(14) 0.37736(17) 0.11218(15) 0.0458(7) Uani 1 1 d . . . . .
C19 C 0.10062(16) 0.2021(2) 0.1776(2) 0.0648(10) Uani 1 1 d . . . . .
H19 H 0.14354 0.18689 0.194438 0.078 Uiso 1 1 calc R U . A 1
C20 C 0.0838(5) 0.2099(7) 0.2570(6) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H20A H 0.118056 0.230702 0.295417 0.096 Uiso 0.473(16) 1 calc R U P B 1
H20B H 0.074912 0.162511 0.272608 0.096 Uiso 0.473(16) 1 calc R U P B 1
H20C H 0.048891 0.241136 0.248548 0.096 Uiso 0.473(16) 1 calc R U P B 1
C21 C 0.0682(5) 0.1488(6) 0.1064(5) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H21A H 0.026538 0.163774 0.082793 0.096 Uiso 0.473(16) 1 calc R U P B 1
H21B H 0.069051 0.099234 0.12352 0.096 Uiso 0.473(16) 1 calc R U P B 1
H21C H 0.089757 0.151955 0.070831 0.096 Uiso 0.473(16) 1 calc R U P B 1
C20A C 0.0799(4) 0.1929(5) 0.2351(5) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H20D H 0.102039 0.224273 0.275729 0.09 Uiso 0.527(16) 1 calc R U P B 2
H20E H 0.085606 0.142853 0.251439 0.09 Uiso 0.527(16) 1 calc R U P B 2
H20F H 0.037254 0.204804 0.219685 0.09 Uiso 0.527(16) 1 calc R U P B 2
C21A C 0.0522(4) 0.1592(4) 0.1256(5) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H21D H 0.050579 0.111834 0.146762 0.09 Uiso 0.527(16) 1 calc R U P B 2
H21E H 0.060346 0.153846 0.079087 0.09 Uiso 0.527(16) 1 calc R U P B 2
H21F H 0.013833 0.183688 0.116622 0.09 Uiso 0.527(16) 1 calc R U P B 2
C22 C 0.20886(16) 0.40947(17) 0.10221(17) 0.0508(8) Uani 1 1 d . . . . .
H22 H 0.244392 0.378986 0.127591 0.061 Uiso 1 1 calc R U . B 1
C23 C 0.2230(6) 0.4901(10) 0.1259(9) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H23A H 0.190043 0.52049 0.096534 0.096 Uiso 0.473(16) 1 calc R U P B 1
H23B H 0.260169 0.504541 0.11789 0.096 Uiso 0.473(16) 1 calc R U P B 1
H23C H 0.227419 0.49527 0.178143 0.096 Uiso 0.473(16) 1 calc R U P B 1
C24 C 0.1946(6) 0.4048(6) 0.0162(5) 0.0637(17) Uani 0.473(16) 1 d . . P B 1
H24A H 0.189549 0.354461 0.000838 0.096 Uiso 0.473(16) 1 calc R U P B 1
H24B H 0.227688 0.425753 0.00307 0.096 Uiso 0.473(16) 1 calc R U P B 1
H24C H 0.157635 0.431123 -0.00857 0.096 Uiso 0.473(16) 1 calc R U P B 1
C23A C 0.2126(5) 0.4875(8) 0.1166(8) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H23D H 0.179306 0.511641 0.079759 0.09 Uiso 0.527(16) 1 calc R U P B 2
H23E H 0.250609 0.50582 0.113847 0.09 Uiso 0.527(16) 1 calc R U P B 2
H23F H 0.21026 0.496598 0.165761 0.09 Uiso 0.527(16) 1 calc R U P B 2
C24A C 0.2214(5) 0.3941(5) 0.0322(5) 0.0602(16) Uani 0.527(16) 1 d . . P B 2
H24D H 0.216648 0.342751 0.021433 0.09 Uiso 0.527(16) 1 calc R U P B 2
H24E H 0.262493 0.408568 0.037551 0.09 Uiso 0.527(16) 1 calc R U P B 2
H24F H 0.193354 0.421063 -0.008239 0.09 Uiso 0.527(16) 1 calc R U P B 2
C25 C 0.39874(16) 0.2085(2) 0.1908(2) 0.0592(9) Uani 1 1 d . . . . .
H25A H 0.424986 0.250601 0.201451 0.089 Uiso 1 1 calc R U . . .
H25B H 0.392359 0.192575 0.140257 0.089 Uiso 1 1 calc R U . . .
H25C H 0.417425 0.169906 0.225067 0.089 Uiso 1 1 calc R U . . .
C26 C 0.33900(14) 0.22799(17) 0.19933(16) 0.0437(7) Uani 1 1 d . . . . .
C27 C 0.28789(15) 0.20689(17) 0.14224(16) 0.0479(7) Uani 1 1 d . . . . .
H27 H 0.293859 0.17153 0.109821 0.057 Uiso 1 1 calc R U . . .
C28 C 0.22897(14) 0.23124(16) 0.12671(15) 0.0441(7) Uani 1 1 d . . . . .
C29 C 0.18582(18) 0.2085(2) 0.05232(18) 0.0634(10) Uani 1 1 d . . . . .
H29A H 0.175233 0.157949 0.0543 0.095 Uiso 1 1 calc R U . . .
H29B H 0.204888 0.214988 0.014558 0.095 Uiso 1 1 calc R U . . .
H29C H 0.14953 0.237866 0.040187 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23741(4) 0.16502(5) 0.31851(5) 0.0597(3) Uani 1 1 d . . . . .
N1 N 0.33783(10) 0.26503(13) 0.25830(12) 0.0382(5) Uani 1 1 d . . . . .
N2 N 0.21132(11) 0.27223(13) 0.17161(12) 0.0394(5) Uani 1 1 d . . . . .
Ti1 Ti 0.26023(2) 0.27867(3) 0.28514(3) 0.03716(15) Uani 1 1 d . . . . .
O1 O 0.22268(18) 0.3604(3) 0.3011(2) 0.0477(10) Uani 0.756(3) 1 d . . P C 1
O2 O 0.3089(3) 0.2880(3) 0.4004(3) 0.0393(9) Uani 0.756(3) 1 d . . P C 1
C30 C 0.2252(3) 0.4097(4) 0.3568(5) 0.043(3) Uani 0.756(3) 1 d D . P C 1
C31 C 0.18740(16) 0.3820(3) 0.4025(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H31A H 0.203687 0.335114 0.424012 0.07 Uiso 0.756(3) 1 calc R U P C 1
H31B H 0.191846 0.415586 0.443793 0.07 Uiso 0.756(3) 1 calc R U P C 1
C32 C 0.12045(15) 0.3729(2) 0.3601(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H32A H 0.116084 0.352991 0.310928 0.07 Uiso 0.756(3) 1 calc R U P C 1
H32B H 0.103726 0.337386 0.38628 0.07 Uiso 0.756(3) 1 calc R U P C 1
C33 C 0.0833(2) 0.4415(2) 0.3500(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H33A H 0.086943 0.459564 0.399679 0.07 Uiso 0.756(3) 1 calc R U P C 1
H33B H 0.040871 0.427968 0.326127 0.07 Uiso 0.756(3) 1 calc R U P C 1
C34 C 0.0963(2) 0.5046(2) 0.3065(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H34A H 0.108556 0.546195 0.339962 0.07 Uiso 0.756(3) 1 calc R U P C 1
H34B H 0.058708 0.517721 0.267334 0.07 Uiso 0.756(3) 1 calc R U P C 1
C35 C 0.14484(15) 0.4914(3) 0.2707(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H35A H 0.135593 0.446417 0.241894 0.07 Uiso 0.756(3) 1 calc R U P C 1
H35B H 0.144064 0.531007 0.236259 0.07 Uiso 0.756(3) 1 calc R U P C 1
C36 C 0.20785(19) 0.4859(3) 0.3273(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H36A H 0.210294 0.517918 0.369219 0.07 Uiso 0.756(3) 1 calc R U P C 1
H36B H 0.23724 0.503066 0.304456 0.07 Uiso 0.756(3) 1 calc R U P C 1
C37 C 0.3123(3) 0.3363(3) 0.4401(3) 0.0402(12) Uani 0.756(3) 1 d D . P C 1
C38 C 0.29382(18) 0.41080(19) 0.4079(2) 0.0396(11) Uani 0.756(3) 1 d D . P C 1
H38 H 0.317126 0.41916 0.373635 0.047 Uiso 0.756(3) 1 calc R U P C 1
C39 C 0.31255(16) 0.4714(2) 0.4649(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H39A H 0.298361 0.517421 0.439637 0.07 Uiso 0.756(3) 1 calc R U P C 1
H39B H 0.291998 0.464252 0.501651 0.07 Uiso 0.756(3) 1 calc R U P C 1
C40 C 0.38004(16) 0.4773(3) 0.5055(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H40A H 0.401695 0.465238 0.470921 0.07 Uiso 0.756(3) 1 calc R U P C 1
H40B H 0.389658 0.527642 0.521181 0.07 Uiso 0.756(3) 1 calc R U P C 1
C41 C 0.4029(2) 0.42879(19) 0.5732(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H41A H 0.445341 0.440655 0.599468 0.07 Uiso 0.756(3) 1 calc R U P C 1
H41B H 0.379966 0.439511 0.60676 0.07 Uiso 0.756(3) 1 calc R U P C 1
C42 C 0.39819(17) 0.3485(2) 0.5564(3) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H42A H 0.417631 0.321606 0.602383 0.07 Uiso 0.756(3) 1 calc R U P C 1
H42B H 0.420037 0.33752 0.521685 0.07 Uiso 0.756(3) 1 calc R U P C 1
C43 C 0.3332(2) 0.3232(4) 0.5230(2) 0.0581(5) Uani 0.756(3) 1 d D . P C 1
H43A H 0.33032 0.271582 0.533094 0.07 Uiso 0.756(3) 1 calc R U P C 1
H43B H 0.307315 0.34992 0.545453 0.07 Uiso 0.756(3) 1 calc R U P C 1
O1A O 0.2433(8) 0.3739(14) 0.2952(12) 0.105(7) Uani 0.244(3) 1 d . U P C 2
O2A O 0.3066(14) 0.2931(17) 0.3913(15) 0.105(7) Uani 0.244(3) 1 d . U P C 2
C30A C 0.2290(10) 0.4152(13) 0.3587(17) 0.052(11) Uani 0.244(3) 1 d D U P C 2
C31A C 0.1776(6) 0.3677(7) 0.3639(8) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H31C H 0.153434 0.352799 0.31356 0.064 Uiso 0.244(3) 1 calc R U P C 2
H31D H 0.19499 0.32378 0.391526 0.064 Uiso 0.244(3) 1 calc R U P C 2
C32A C 0.1354(6) 0.4015(6) 0.4007(7) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H32C H 0.107974 0.36316 0.405456 0.064 Uiso 0.244(3) 1 calc R U P C 2
H32D H 0.160262 0.414797 0.451223 0.064 Uiso 0.244(3) 1 calc R U P C 2
C33A C 0.0963(6) 0.4668(6) 0.3680(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H33C H 0.113491 0.509356 0.398305 0.064 Uiso 0.244(3) 1 calc R U P C 2
H33D H 0.055837 0.458882 0.371313 0.064 Uiso 0.244(3) 1 calc R U P C 2
C34A C 0.0903(5) 0.4830(8) 0.2877(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H34C H 0.056855 0.515621 0.262489 0.064 Uiso 0.244(3) 1 calc R U P C 2
H34D H 0.090167 0.439902 0.257637 0.064 Uiso 0.244(3) 1 calc R U P C 2
C35A C 0.1515(4) 0.5200(6) 0.3182(8) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H35C H 0.149224 0.566758 0.293159 0.064 Uiso 0.244(3) 1 calc R U P C 2
H35D H 0.159556 0.529758 0.371159 0.064 Uiso 0.244(3) 1 calc R U P C 2
C36A C 0.2043(6) 0.4776(9) 0.3095(8) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H36C H 0.192099 0.459941 0.258167 0.064 Uiso 0.244(3) 1 calc R U P C 2
H36D H 0.237554 0.511791 0.315409 0.064 Uiso 0.244(3) 1 calc R U P C 2
C37A C 0.3052(13) 0.3479(11) 0.4441(10) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
C38A C 0.2806(7) 0.4221(9) 0.4153(12) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H38A H 0.27011 0.446151 0.455904 0.064 Uiso 0.244(3) 1 calc R U P C 2
C39A C 0.3333(5) 0.4641(7) 0.4056(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H39C H 0.355264 0.431413 0.382967 0.064 Uiso 0.244(3) 1 calc R U P C 2
H39D H 0.316496 0.502905 0.369685 0.064 Uiso 0.244(3) 1 calc R U P C 2
C40A C 0.3793(6) 0.4982(6) 0.4733(6) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H40C H 0.410173 0.522613 0.457466 0.064 Uiso 0.244(3) 1 calc R U P C 2
H40D H 0.358848 0.535108 0.49334 0.064 Uiso 0.244(3) 1 calc R U P C 2
C41A C 0.4104(5) 0.4453(7) 0.5350(7) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H41C H 0.439854 0.473036 0.574242 0.064 Uiso 0.244(3) 1 calc R U P C 2
H41D H 0.433599 0.411674 0.51494 0.064 Uiso 0.244(3) 1 calc R U P C 2
C42A C 0.3743(6) 0.3998(6) 0.5720(7) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H42C H 0.343997 0.430615 0.582576 0.064 Uiso 0.244(3) 1 calc R U P C 2
H42D H 0.401559 0.381726 0.619528 0.064 Uiso 0.244(3) 1 calc R U P C 2
C43A C 0.3426(8) 0.3360(8) 0.5249(9) 0.0535(14) Uani 0.244(3) 1 d D U P C 2
H43C H 0.373576 0.299948 0.526155 0.064 Uiso 0.244(3) 1 calc R U P C 2
H43D H 0.315979 0.314333 0.549586 0.064 Uiso 0.244(3) 1 calc R U P C 2
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(3) . . ?
C2 C1 N1 117.9(3) . . ?
C6 C1 N1 120.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C7 121.0(3) . . ?
C1 C2 C7 121.4(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C10 118.6(3) . . ?
C1 C6 C10 123.8(3) . . ?
C2 C7 C8 113.8(3) . . ?
C2 C7 C9 110.6(3) . . ?
C8 C7 C9 109.5(3) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.5(3) . . ?
C6 C10 C12 112.0(3) . . ?
C11 C10 C12 109.3(3) . . ?
C6 C10 H10 108 . . ?
C11 C10 H10 108 . . ?
C12 C10 H10 108 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.9(3) . . ?
C14 C13 N2 121.0(3) . . ?
C18 C13 N2 118.1(3) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C19 120.1(3) . . ?
C13 C14 C19 122.0(3) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C22 119.9(3) . . ?
C13 C18 C22 121.4(3) . . ?
C20A C19 C21A 94.5(8) . . ?
C20A C19 C14 117.8(5) . . ?
C21A C19 C14 111.0(4) . . ?
C14 C19 C21 108.4(4) . . ?
C14 C19 C20 106.3(5) . . ?
C21 C19 C20 127.6(6) . . ?
C14 C19 H19 104.1 . . ?
C21 C19 H19 104.1 . . ?
C20 C19 H19 104.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C22 C24A 109.8(7) . . ?
C23A C22 C18 111.6(6) . . ?
C24A C22 C18 118.3(5) . . ?
C18 C22 C23 116.9(7) . . ?
C18 C22 C24 102.4(5) . . ?
C23 C22 C24 108.0(8) . . ?
C18 C22 H22 109.7 . . ?
C23 C22 H22 109.7 . . ?
C24 C22 H22 109.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 124.1(3) . . ?
N1 C26 C25 119.6(3) . . ?
C27 C26 C25 116.3(3) . . ?
C26 C27 C28 128.3(3) . . ?
C26 C27 H27 115.9 . . ?
C28 C27 H27 115.9 . . ?
N2 C28 C27 123.6(3) . . ?
N2 C28 C29 121.3(3) . . ?
C27 C28 C29 115.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 N1 C1 118.9(2) . . ?
C26 N1 Ti1 122.6(2) . . ?
C1 N1 Ti1 118.15(17) . . ?
C28 N2 C13 119.0(2) . . ?
C28 N2 Ti1 121.7(2) . . ?
C13 N2 Ti1 119.05(18) . . ?
O1A Ti1 O2A 80.1(11) . . ?
O1 Ti1 N1 131.02(15) . . ?
O1A Ti1 N1 112.5(6) . . ?
O2A Ti1 N1 92.1(9) . . ?
O1 Ti1 N2 95.08(15) . . ?
O1A Ti1 N2 95.7(7) . . ?
O2A Ti1 N2 175.5(9) . . ?
N1 Ti1 N2 88.00(9) . . ?
O1 Ti1 O2 83.4(2) . . ?
N1 Ti1 O2 92.74(19) . . ?
N2 Ti1 O2 178.47(18) . . ?
O1 Ti1 Cl1 122.75(14) . . ?
O1A Ti1 Cl1 140.4(7) . . ?
O2A Ti1 Cl1 86.6(9) . . ?
N1 Ti1 Cl1 105.05(7) . . ?
N2 Ti1 Cl1 97.77(7) . . ?
O2 Ti1 Cl1 83.33(14) . . ?
C30 O1 Ti1 140.4(4) . . ?
C37 O2 Ti1 129.6(4) . . ?
O1 C30 C36 112.8(6) . . ?
O1 C30 C31 109.3(6) . . ?
C36 C30 C31 112.8(5) . . ?
O1 C30 C38 105.1(4) . . ?
C36 C30 C38 108.1(5) . . ?
C31 C30 C38 108.4(5) . . ?
C32 C31 C30 115.1(5) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 115.1(4) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33A 107.3 . . ?
C34 C33 H33A 107.3 . . ?
C32 C33 H33B 107.3 . . ?
C34 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
C33 C34 C35 115.7(4) . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 112.7(4) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C30 113.8(5) . . ?
C35 C36 H36A 108.8 . . ?
C30 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C30 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O2 C37 C38 119.2(4) . . ?
O2 C37 C43 119.3(4) . . ?
C38 C37 C43 121.4(5) . . ?
C37 C38 C39 113.8(4) . . ?
C37 C38 C30 109.7(4) . . ?
C39 C38 C30 116.5(4) . . ?
C37 C38 H38 105.3 . . ?
C39 C38 H38 105.3 . . ?
C30 C38 H38 105.3 . . ?
C40 C39 C38 115.2(4) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C39 114.2(4) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 114.8(4) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 112.5(4) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C37 C43 C42 108.9(4) . . ?
C37 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C37 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C30A O1A Ti1 131.5(18) . . ?
C37A O2A Ti1 133.0(19) . . ?
C38A C30A C36A 119.9(15) . . ?
C38A C30A C31A 122(2) . . ?
C36A C30A C31A 109.7(19) . . ?
C38A C30A O1A 107.9(19) . . ?
C36A C30A O1A 91.6(19) . . ?
C31A C30A O1A 98.3(17) . . ?
C32A C31A C30A 116.2(15) . . ?
C32A C31A H31C 108.2 . . ?
C30A C31A H31C 108.2 . . ?
C32A C31A H31D 108.2 . . ?
C30A C31A H31D 108.2 . . ?
H31C C31A H31D 107.4 . . ?
C33A C32A C31A 122.3(11) . . ?
C33A C32A H32C 106.8 . . ?
C31A C32A H32C 106.8 . . ?
C33A C32A H32D 106.8 . . ?
C31A C32A H32D 106.8 . . ?
H32C C32A H32D 106.6 . . ?
C32A C33A C34A 114.4(11) . . ?
C32A C33A H33C 108.7 . . ?
C34A C33A H33C 108.7 . . ?
C32A C33A H33D 108.7 . . ?
C34A C33A H33D 108.7 . . ?
H33C C33A H33D 107.6 . . ?
C33A C34A C35A 86.4(10) . . ?
C33A C34A H34C 114.2 . . ?
C35A C34A H34C 114.2 . . ?
C33A C34A H34D 114.2 . . ?
C35A C34A H34D 114.2 . . ?
H34C C34A H34D 111.4 . . ?
C36A C35A C34A 115.1(12) . . ?
C36A C35A H35C 108.5 . . ?
C34A C35A H35C 108.5 . . ?
C36A C35A H35D 108.5 . . ?
C34A C35A H35D 108.5 . . ?
H35C C35A H35D 107.5 . . ?
C30A C36A C35A 119.8(16) . . ?
C30A C36A H36C 107.4 . . ?
C35A C36A H36C 107.4 . . ?
C30A C36A H36D 107.4 . . ?
C35A C36A H36D 107.4 . . ?
H36C C36A H36D 106.9 . . ?
O2A C37A C38A 118.5(17) . . ?
O2A C37A C43A 118.1(17) . . ?
C38A C37A C43A 121.5(19) . . ?
C30A C38A C37A 109.9(17) . . ?
C30A C38A C39A 120.5(16) . . ?
C37A C38A C39A 106.1(17) . . ?
C30A C38A H38A 106.5 . . ?
C37A C38A H38A 106.5 . . ?
C39A C38A H38A 106.5 . . ?
C40A C39A C38A 119.1(13) . . ?
C40A C39A H39C 107.5 . . ?
C38A C39A H39C 107.5 . . ?
C40A C39A H39D 107.5 . . ?
C38A C39A H39D 107.5 . . ?
H39C C39A H39D 107 . . ?
C41A C40A C39A 114.7(11) . . ?
C41A C40A H40C 108.6 . . ?
C39A C40A H40C 108.6 . . ?
C41A C40A H40D 108.6 . . ?
C39A C40A H40D 108.6 . . ?
H40C C40A H40D 107.6 . . ?
C40A C41A C42A 121.0(11) . . ?
C40A C41A H41C 107.1 . . ?
C42A C41A H41C 107.1 . . ?
C40A C41A H41D 107.1 . . ?
C42A C41A H41D 107.1 . . ?
H41C C41A H41D 106.8 . . ?
C41A C42A C43A 113.2(11) . . ?
C41A C42A H42C 108.9 . . ?
C43A C42A H42C 108.9 . . ?
C41A C42A H42D 108.9 . . ?
C43A C42A H42D 108.9 . . ?
H42C C42A H42D 107.8 . . ?
C37A C43A C42A 119.6(16) . . ?
C37A C43A H43C 107.4 . . ?
C42A C43A H43C 107.4 . . ?
C37A C43A H43D 107.4 . . ?
C42A C43A H43D 107.4 . . ?
H43C C43A H43D 106.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.409(4) . ?
C1 C6 1.416(4) . ?
C1 N1 1.442(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.523(5) . ?
C3 C4 1.372(5) . ?
C3 H3 0.95 . ?
C4 C5 1.373(5) . ?
C4 H4 0.95 . ?
C5 C6 1.402(4) . ?
C5 H5 0.95 . ?
C6 C10 1.512(4) . ?
C7 C8 1.528(5) . ?
C7 C9 1.542(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.535(5) . ?
C10 C12 1.540(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.404(5) . ?
C13 C18 1.410(4) . ?
C13 N2 1.447(4) . ?
C14 C15 1.401(5) . ?
C14 C19 1.525(5) . ?
C15 C16 1.373(6) . ?
C15 H15 0.95 . ?
C16 C17 1.370(6) . ?
C16 H16 0.95 . ?
C17 C18 1.397(4) . ?
C17 H17 0.95 . ?
C18 C22 1.509(5) . ?
C19 C20A 1.359(9) . ?
C19 C21A 1.484(8) . ?
C19 C21 1.664(10) . ?
C19 C20 1.705(10) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C20A H20D 0.98 . ?
C20A H20E 0.98 . ?
C20A H20F 0.98 . ?
C21A H21D 0.98 . ?
C21A H21E 0.98 . ?
C21A H21F 0.98 . ?
C22 C23A 1.479(16) . ?
C22 C24A 1.500(8) . ?
C22 C23 1.576(18) . ?
C22 C24 1.579(9) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C23A H23D 0.98 . ?
C23A H23E 0.98 . ?
C23A H23F 0.98 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.337(4) . ?
C26 C27 1.398(4) . ?
C27 C28 1.402(4) . ?
C27 H27 0.95 . ?
C28 N2 1.320(4) . ?
C28 C29 1.522(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
Cl1 Ti1 2.3306(10) . ?
N1 Ti1 2.078(2) . ?
N2 Ti1 2.115(2) . ?
Ti1 O1 1.840(5) . ?
Ti1 O1A 1.85(2) . ?
Ti1 O2A 2.00(3) . ?
Ti1 O2 2.146(5) . ?
O1 C30 1.399(11) . ?
O2 C37 1.167(8) . ?
C30 C36 1.536(2) . ?
C30 C31 1.536(2) . ?
C30 C38 1.599(9) . ?
C31 C32 1.535(2) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.530(2) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.533(2) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.539(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.535(2) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.5271(19) . ?
C37 C43 1.5283(19) . ?
C38 C39 1.536(2) . ?
C38 H38 1 . ?
C39 C40 1.534(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.532(2) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.530(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.534(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
O1A C30A 1.57(4) . ?
O2A C37A 1.45(4) . ?
C30A C38A 1.35(3) . ?
C30A C36A 1.50(3) . ?
C30A C31A 1.535(2) . ?
C31A C32A 1.535(2) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C32A C33A 1.534(2) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C33A C34A 1.535(2) . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C34A C35A 1.537(2) . ?
C34A H34C 0.99 . ?
C34A H34D 0.99 . ?
C35A C36A 1.535(2) . ?
C35A H35C 0.99 . ?
C35A H35D 0.99 . ?
C36A H36C 0.99 . ?
C36A H36D 0.99 . ?
C37A C38A 1.534(2) . ?
C37A C43A 1.534(2) . ?
C38A C39A 1.535(2) . ?
C38A H38A 1 . ?
C39A C40A 1.534(2) . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?
C40A C41A 1.534(2) . ?
C40A H40C 0.99 . ?
C40A H40D 0.99 . ?
C41A C42A 1.535(2) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C42A C43A 1.535(2) . ?
C42A H42C 0.99 . ?
C42A H42D 0.99 . ?
C43A H43C 0.99 . ?
C43A H43D 0.99 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(5) . . . . ?
N1 C1 C2 C3 178.7(3) . . . . ?
C6 C1 C2 C7 -178.9(3) . . . . ?
N1 C1 C2 C7 -1.3(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C7 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C10 179.9(3) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
N1 C1 C6 C5 -178.2(3) . . . . ?
C2 C1 C6 C10 179.1(3) . . . . ?
N1 C1 C6 C10 1.5(4) . . . . ?
C3 C2 C7 C8 -22.4(5) . . . . ?
C1 C2 C7 C8 157.5(4) . . . . ?
C3 C2 C7 C9 101.3(4) . . . . ?
C1 C2 C7 C9 -78.8(4) . . . . ?
C5 C6 C10 C11 69.0(4) . . . . ?
C1 C6 C10 C11 -110.7(3) . . . . ?
C5 C6 C10 C12 -53.8(4) . . . . ?
C1 C6 C10 C12 126.5(3) . . . . ?
C18 C13 C14 C15 -1.9(5) . . . . ?
N2 C13 C14 C15 176.6(3) . . . . ?
C18 C13 C14 C19 175.6(3) . . . . ?
N2 C13 C14 C19 -5.8(5) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C19 C14 C15 C16 -175.5(4) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 0.9(5) . . . . ?
C16 C17 C18 C22 178.0(3) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
N2 C13 C18 C17 -178.2(3) . . . . ?
C14 C13 C18 C22 -176.6(3) . . . . ?
N2 C13 C18 C22 4.9(4) . . . . ?
C15 C14 C19 C20A -57.8(7) . . . . ?
C13 C14 C19 C20A 124.7(6) . . . . ?
C15 C14 C19 C21A 49.5(7) . . . . ?
C13 C14 C19 C21A -128.0(6) . . . . ?
C15 C14 C19 C21 73.2(6) . . . . ?
C13 C14 C19 C21 -104.3(6) . . . . ?
C15 C14 C19 C20 -66.9(5) . . . . ?
C13 C14 C19 C20 115.6(5) . . . . ?
C17 C18 C22 C23A 40.7(7) . . . . ?
C13 C18 C22 C23A -142.3(6) . . . . ?
C17 C18 C22 C24A -88.1(6) . . . . ?
C13 C18 C22 C24A 88.8(6) . . . . ?
C17 C18 C22 C23 48.6(8) . . . . ?
C13 C18 C22 C23 -134.4(7) . . . . ?
C17 C18 C22 C24 -69.2(6) . . . . ?
C13 C18 C22 C24 107.8(5) . . . . ?
N1 C26 C27 C28 14.6(5) . . . . ?
C25 C26 C27 C28 -163.5(3) . . . . ?
C26 C27 C28 N2 -10.0(5) . . . . ?
C26 C27 C28 C29 168.5(3) . . . . ?
C27 C26 N1 C1 -172.8(3) . . . . ?
C25 C26 N1 C1 5.3(4) . . . . ?
C27 C26 N1 Ti1 13.2(4) . . . . ?
C25 C26 N1 Ti1 -168.7(2) . . . . ?
C2 C1 N1 C26 100.6(3) . . . . ?
C6 C1 N1 C26 -81.7(3) . . . . ?
C2 C1 N1 Ti1 -85.1(3) . . . . ?
C6 C1 N1 Ti1 92.6(3) . . . . ?
C27 C28 N2 C13 164.7(3) . . . . ?
C29 C28 N2 C13 -13.8(4) . . . . ?
C27 C28 N2 Ti1 -20.7(4) . . . . ?
C29 C28 N2 Ti1 160.8(2) . . . . ?
C14 C13 N2 C28 92.8(4) . . . . ?
C18 C13 N2 C28 -88.6(3) . . . . ?
C14 C13 N2 Ti1 -82.0(3) . . . . ?
C18 C13 N2 Ti1 96.6(3) . . . . ?
N1 Ti1 O1 C30 -83.4(6) . . . . ?
N2 Ti1 O1 C30 -175.2(5) . . . . ?
O2 Ti1 O1 C30 4.5(6) . . . . ?
Cl1 Ti1 O1 C30 82.2(6) . . . . ?
Ti1 O1 C30 C36 147.0(5) . . . . ?
Ti1 O1 C30 C31 -86.6(7) . . . . ?
Ti1 O1 C30 C38 29.5(7) . . . . ?
O1 C30 C31 C32 -62.2(6) . . . . ?
C36 C30 C31 C32 64.2(8) . . . . ?
C38 C30 C31 C32 -176.2(4) . . . . ?
C30 C31 C32 C33 -81.8(6) . . . . ?
C31 C32 C33 C34 62.3(6) . . . . ?
C32 C33 C34 C35 4.1(7) . . . . ?
C33 C34 C35 C36 -70.0(6) . . . . ?
C34 C35 C36 C30 88.4(6) . . . . ?
O1 C30 C36 C35 58.2(6) . . . . ?
C31 C30 C36 C35 -66.3(8) . . . . ?
C38 C30 C36 C35 173.9(4) . . . . ?
Ti1 O2 C37 C38 -17.0(10) . . . . ?
Ti1 O2 C37 C43 161.0(4) . . . . ?
O2 C37 C38 C39 -167.9(6) . . . . ?
C43 C37 C38 C39 14.2(7) . . . . ?
O2 C37 C38 C30 59.6(8) . . . . ?
C43 C37 C38 C30 -118.3(6) . . . . ?
O1 C30 C38 C37 -61.0(4) . . . . ?
C36 C30 C38 C37 178.3(4) . . . . ?
C31 C30 C38 C37 55.8(6) . . . . ?
O1 C30 C38 C39 168.0(4) . . . . ?
C36 C30 C38 C39 47.3(6) . . . . ?
C31 C30 C38 C39 -75.3(6) . . . . ?
C37 C38 C39 C40 59.1(5) . . . . ?
C30 C38 C39 C40 -171.8(4) . . . . ?
C38 C39 C40 C41 -85.5(5) . . . . ?
C39 C40 C41 C42 65.6(5) . . . . ?
C40 C41 C42 C43 -64.5(5) . . . . ?
O2 C37 C43 C42 103.8(8) . . . . ?
C38 C37 C43 C42 -78.3(6) . . . . ?
C41 C42 C43 C37 84.5(5) . . . . ?
O2A Ti1 O1A C30A -40(2) . . . . ?
N1 Ti1 O1A C30A -128.6(17) . . . . ?
N2 Ti1 O1A C30A 141.2(18) . . . . ?
Cl1 Ti1 O1A C30A 32(2) . . . . ?
Ti1 O1A C30A C38A 74.1(19) . . . . ?
Ti1 O1A C30A C36A -163.6(15) . . . . ?
Ti1 O1A C30A C31A -53(2) . . . . ?
C38A C30A C31A C32A 83(3) . . . . ?
C36A C30A C31A C32A -65(2) . . . . ?
O1A C30A C31A C32A -159.8(15) . . . . ?
C30A C31A C32A C33A 64(2) . . . . ?
C31A C32A C33A C34A 15.2(19) . . . . ?
C32A C33A C34A C35A -81.2(13) . . . . ?
C33A C34A C35A C36A 104.4(13) . . . . ?
C38A C30A C36A C35A -103(2) . . . . ?
C31A C30A C36A C35A 46(3) . . . . ?
O1A C30A C36A C35A 145.4(14) . . . . ?
C34A C35A C36A C30A -75.6(19) . . . . ?
Ti1 O2A C37A C38A -24(5) . . . . ?
Ti1 O2A C37A C43A 172(2) . . . . ?
C36A C30A C38A C37A -165(2) . . . . ?
C31A C30A C38A C37A 50(3) . . . . ?
O1A C30A C38A C37A -62(2) . . . . ?
C36A C30A C38A C39A -41(3) . . . . ?
C31A C30A C38A C39A 174.0(18) . . . . ?
O1A C30A C38A C39A 62(2) . . . . ?
O2A C37A C38A C30A 46(3) . . . . ?
C43A C37A C38A C30A -150(2) . . . . ?
O2A C37A C38A C39A -86(3) . . . . ?
C43A C37A C38A C39A 78(3) . . . . ?
C30A C38A C39A C40A 154.6(19) . . . . ?
C37A C38A C39A C40A -79.9(17) . . . . ?
C38A C39A C40A C41A 57.9(17) . . . . ?
C39A C40A C41A C42A -59.3(17) . . . . ?
C40A C41A C42A C43A 76.9(17) . . . . ?
O2A C37A C43A C42A 143(2) . . . . ?
C38A C37A C43A C42A -21(3) . . . . ?
C41A C42A C43A C37A -49(2) . . . . ?
