#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:44:29 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558041.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_1558041
loop_
_publ_author_name
'Zhao, Xiangxiang'
'Chen, Zhongtao'
'Li, Hao'
'Ma, Yuguo'
_publ_section_title
;
 Stereoselectivity Inversion: Isospecific Propylene Polymerization
 Catalyzed by Rigid Cyclic Bis(phenoxyaldimine) Titanium Complexes
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              3806
_journal_page_last               3813
_journal_paper_doi               10.1021/acs.macromol.0c00468
_journal_volume                  53
_journal_year                    2020
_chemical_formula_sum            'C58 H36 Cl2 F8 N2 O4 Ti'
_chemical_formula_weight         1095.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.2420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1165(2)
_cell_length_b                   14.3784(2)
_cell_length_c                   22.1071(3)
_cell_measurement_reflns_used    30273
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.3180
_cell_measurement_theta_min      1.7520
_cell_volume                     6394.27(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.741
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         14655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+1.6583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11892
_reflns_number_total             14655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c00468_si_005.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
;Adding full bibliography for 1558039--1558041.cif.

 Adding full bibliography for 1558039--1558041.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558041
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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'
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
Ti1 Ti 0.52440(2) 0.27104(2) 0.52835(2) 0.02121(7) Uani 1 1 d . . . . .
Cl1 Cl 0.51723(2) 0.39271(3) 0.59360(2) 0.03087(9) Uani 1 1 d . . . . .
Cl2 Cl 0.53446(2) 0.16249(3) 0.60274(2) 0.03063(9) Uani 1 1 d . . . . .
F1 F 0.39214(5) 0.08563(7) 0.28380(4) 0.0359(2) Uani 1 1 d . . . . .
F2 F 0.49906(4) 0.16333(6) 0.32895(4) 0.0338(2) Uani 1 1 d . . . . .
F3 F 0.44120(4) 0.05271(6) 0.52369(4) 0.02989(19) Uani 1 1 d . . . . .
F4 F 0.33249(4) -0.02196(7) 0.47768(4) 0.0358(2) Uani 1 1 d . . . . .
F5 F 0.65897(5) 0.39995(7) 0.27108(4) 0.0404(2) Uani 1 1 d . . . . .
F6 F 0.55554(5) 0.32277(7) 0.32353(4) 0.0392(2) Uani 1 1 d . . . . .
F7 F 0.59842(4) 0.49611(7) 0.50091(4) 0.0351(2) Uani 1 1 d . . . . .
F8 F 0.70448(5) 0.56959(7) 0.44897(4) 0.0404(2) Uani 1 1 d . . . . .
O1 O 0.43408(5) 0.26359(7) 0.51552(4) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.61462(5) 0.27646(7) 0.51484(4) 0.0251(2) Uani 1 1 d . . . . .
O3 O 0.26802(5) 0.14512(7) 0.32758(5) 0.0330(2) Uani 1 1 d . . . . .
O4 O 0.78219(5) 0.37016(8) 0.32792(5) 0.0341(3) Uani 1 1 d . . . . .
N1 N 0.53204(5) 0.15943(8) 0.45306(5) 0.0215(2) Uani 1 1 d . . . . .
N2 N 0.51629(5) 0.36257(8) 0.44255(5) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.30659(8) 0.19876(13) 0.54715(7) 0.0364(4) Uani 1 1 d . . . . .
H1A H 0.3286 0.1395 0.5483 0.055 Uiso 1 1 calc R U . . .
H1B H 0.2595 0.1898 0.5510 0.055 Uiso 1 1 calc R U . . .
H1C H 0.3224 0.2368 0.5799 0.055 Uiso 1 1 calc R U . . .
C2 C 0.32115(7) 0.24608(11) 0.48796(6) 0.0259(3) Uani 1 1 d . . . . .
C3 C 0.38530(7) 0.27960(9) 0.47584(6) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.39840(7) 0.32941(10) 0.42268(6) 0.0226(3) Uani 1 1 d . . . . .
C5 C 0.34760(7) 0.33975(10) 0.37901(6) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.3561 0.3721 0.3434 0.030 Uiso 1 1 calc R U . . .
C6 C 0.28520(7) 0.30215(10) 0.38863(7) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.27315(7) 0.25816(11) 0.44388(7) 0.0285(3) Uani 1 1 d . . . . .
H7 H 0.2306 0.2359 0.4513 0.034 Uiso 1 1 calc R U . . .
C8 C 0.23181(7) 0.29765(11) 0.34166(7) 0.0291(3) Uani 1 1 d . . . . .
C9 C 0.18992(8) 0.37042(12) 0.32640(8) 0.0378(4) Uani 1 1 d . . . . .
H9 H 0.1970 0.4293 0.3426 0.045 Uiso 1 1 calc R U . . .
C10 C 0.13727(9) 0.35531(13) 0.28687(9) 0.0465(5) Uani 1 1 d . . . . .
H10 H 0.1102 0.4048 0.2754 0.056 Uiso 1 1 calc R U . . .
C11 C 0.12469(8) 0.26718(13) 0.26433(8) 0.0414(4) Uani 1 1 d . . . . .
H11 H 0.0880 0.2579 0.2393 0.050 Uiso 1 1 calc R U . . .
C12 C 0.16581(7) 0.19178(12) 0.27833(7) 0.0310(3) Uani 1 1 d . . . . .
C13 C 0.22019(7) 0.21117(11) 0.31485(7) 0.0281(3) Uani 1 1 d . . . . .
C14 C 0.15565(8) 0.09418(12) 0.25289(7) 0.0323(3) Uani 1 1 d . . . . .
C15 C 0.18317(10) 0.09352(13) 0.18789(7) 0.0428(4) Uani 1 1 d . . . . .
H15A H 0.1594 0.1382 0.1638 0.064 Uiso 1 1 calc R U . . .
H15B H 0.1777 0.0327 0.1707 0.064 Uiso 1 1 calc R U . . .
H15C H 0.2295 0.1093 0.1887 0.064 Uiso 1 1 calc R U . . .
C16 C 0.08137(8) 0.06927(14) 0.25120(9) 0.0445(4) Uani 1 1 d . . . . .
H16A H 0.0642 0.0684 0.2917 0.067 Uiso 1 1 calc R U . . .
H16B H 0.0757 0.0090 0.2332 0.067 Uiso 1 1 calc R U . . .
H16C H 0.0577 0.1148 0.2277 0.067 Uiso 1 1 calc R U . . .
C17 C 0.19524(8) 0.02400(12) 0.29070(7) 0.0315(3) Uani 1 1 d . . . . .
C18 C 0.18198(9) -0.07119(12) 0.29220(8) 0.0396(4) Uani 1 1 d . . . . .
H18 H 0.1444 -0.0936 0.2723 0.048 Uiso 1 1 calc R U . . .
C19 C 0.22269(9) -0.13319(13) 0.32224(9) 0.0444(4) Uani 1 1 d . . . . .
H19 H 0.2117 -0.1960 0.3230 0.053 Uiso 1 1 calc R U . . .
C20 C 0.28002(8) -0.10247(12) 0.35142(8) 0.0372(4) Uani 1 1 d . . . . .
H20 H 0.3081 -0.1447 0.3706 0.045 Uiso 1 1 calc R U . . .
C21 C 0.29491(7) -0.00861(11) 0.35163(7) 0.0288(3) Uani 1 1 d . . . . .
C22 C 0.25119(7) 0.05296(11) 0.32257(7) 0.0285(3) Uani 1 1 d . . . . .
C23 C 0.35680(7) 0.03001(10) 0.37898(7) 0.0253(3) Uani 1 1 d . . . . .
C24 C 0.40245(7) 0.07731(10) 0.34387(6) 0.0262(3) Uani 1 1 d . . . . .
C25 C 0.45913(7) 0.11696(10) 0.36726(6) 0.0252(3) Uani 1 1 d . . . . .
C26 C 0.47495(7) 0.11252(9) 0.42876(6) 0.0224(3) Uani 1 1 d . . . . .
C27 C 0.42973(7) 0.06340(10) 0.46422(6) 0.0239(3) Uani 1 1 d . . . . .
C28 C 0.37323(7) 0.02387(10) 0.43980(7) 0.0252(3) Uani 1 1 d . . . . .
C29 C 0.58688(7) 0.14295(10) 0.42357(6) 0.0237(3) Uani 1 1 d . . . . .
H29 H 0.5847 0.0964 0.3944 0.028 Uiso 1 1 calc R U . . .
C30 C 0.65020(7) 0.18781(10) 0.43064(6) 0.0236(3) Uani 1 1 d . . . . .
C31 C 0.66296(7) 0.25257(10) 0.47663(6) 0.0236(3) Uani 1 1 d . . . . .
C32 C 0.72592(7) 0.29326(11) 0.48339(7) 0.0286(3) Uani 1 1 d . . . . .
C33 C 0.77253(7) 0.27448(11) 0.43901(7) 0.0298(3) Uani 1 1 d . . . . .
H33 H 0.8142 0.3021 0.4422 0.036 Uiso 1 1 calc R U . . .
C34 C 0.76001(7) 0.21597(10) 0.38962(7) 0.0267(3) Uani 1 1 d . . . . .
C35 C 0.70002(7) 0.17007(10) 0.38721(7) 0.0261(3) Uani 1 1 d . . . . .
H35 H 0.6922 0.1269 0.3567 0.031 Uiso 1 1 calc R U . . .
C36 C 0.74042(8) 0.35601(14) 0.53600(8) 0.0422(4) Uani 1 1 d . . . . .
H36A H 0.7055 0.4011 0.5397 0.063 Uiso 1 1 calc R U . . .
H36B H 0.7819 0.3873 0.5296 0.063 Uiso 1 1 calc R U . . .
H36C H 0.7431 0.3198 0.5724 0.063 Uiso 1 1 calc R U . . .
C37 C 0.81016(7) 0.21431(11) 0.33967(7) 0.0293(3) Uani 1 1 d . . . . .
C38 C 0.84498(8) 0.13678(12) 0.32087(8) 0.0385(4) Uani 1 1 d . . . . .
H38 H 0.8359 0.0789 0.3377 0.046 Uiso 1 1 calc R U . . .
C39 C 0.89388(9) 0.14547(13) 0.27646(9) 0.0450(4) Uani 1 1 d . . . . .
H39 H 0.9163 0.0929 0.2630 0.054 Uiso 1 1 calc R U . . .
C40 C 0.90903(8) 0.23088(13) 0.25249(8) 0.0396(4) Uani 1 1 d . . . . .
H40 H 0.9429 0.2354 0.2241 0.048 Uiso 1 1 calc R U . . .
C41 C 0.87485(7) 0.31136(12) 0.26966(7) 0.0307(3) Uani 1 1 d . . . . .
C42 C 0.82422(7) 0.29930(11) 0.31152(7) 0.0281(3) Uani 1 1 d . . . . .
C43 C 0.89146(7) 0.40693(12) 0.24408(7) 0.0325(3) Uani 1 1 d . . . . .
C44 C 0.96574(8) 0.42720(14) 0.25402(9) 0.0464(4) Uani 1 1 d . . . . .
H44A H 0.9756 0.4258 0.2965 0.070 Uiso 1 1 calc R U . . .
H44B H 0.9762 0.4875 0.2381 0.070 Uiso 1 1 calc R U . . .
H44C H 0.9918 0.3809 0.2337 0.070 Uiso 1 1 calc R U . . .
C45 C 0.87570(10) 0.40624(14) 0.17563(8) 0.0467(5) Uani 1 1 d . . . . .
H45A H 0.9000 0.3570 0.1565 0.070 Uiso 1 1 calc R U . . .
H45B H 0.8884 0.4648 0.1582 0.070 Uiso 1 1 calc R U . . .
H45C H 0.8289 0.3965 0.1696 0.070 Uiso 1 1 calc R U . . .
C46 C 0.84844(7) 0.48212(12) 0.27315(7) 0.0306(3) Uani 1 1 d . . . . .
C47 C 0.85773(8) 0.57685(12) 0.26172(7) 0.0375(4) Uani 1 1 d . . . . .
H47 H 0.8945 0.5956 0.2395 0.045 Uiso 1 1 calc R U . . .
C48 C 0.81387(9) 0.64340(13) 0.28255(8) 0.0416(4) Uani 1 1 d . . . . .
H48 H 0.8221 0.7060 0.2752 0.050 Uiso 1 1 calc R U . . .
C49 C 0.75749(9) 0.61721(12) 0.31447(7) 0.0359(4) Uani 1 1 d . . . . .
H49 H 0.7269 0.6618 0.3268 0.043 Uiso 1 1 calc R U . . .
C50 C 0.74717(7) 0.52428(11) 0.32773(7) 0.0290(3) Uani 1 1 d . . . . .
C51 C 0.79427(7) 0.45917(11) 0.30857(7) 0.0285(3) Uani 1 1 d . . . . .
C52 C 0.68599(7) 0.48809(10) 0.35790(7) 0.0259(3) Uani 1 1 d . . . . .
C53 C 0.64539(8) 0.42508(11) 0.32854(6) 0.0281(3) Uani 1 1 d . . . . .
C54 C 0.59107(7) 0.38481(10) 0.35552(6) 0.0262(3) Uani 1 1 d . . . . .
C55 C 0.57283(7) 0.40605(10) 0.41475(6) 0.0228(3) Uani 1 1 d . . . . .
C56 C 0.61265(7) 0.47004(10) 0.44426(6) 0.0250(3) Uani 1 1 d . . . . .
C57 C 0.66753(7) 0.50968(10) 0.41648(7) 0.0271(3) Uani 1 1 d . . . . .
C58 C 0.46201(7) 0.37034(10) 0.41035(6) 0.0233(3) Uani 1 1 d . . . . .
H58 H 0.4649 0.4064 0.3756 0.028 Uiso 1 1 calc R U . . .
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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O1 Ti1 O2 161.78(4) . . ?
O1 Ti1 Cl1 94.44(3) . . ?
O2 Ti1 Cl1 97.79(3) . . ?
O1 Ti1 Cl2 98.98(3) . . ?
O2 Ti1 Cl2 93.53(3) . . ?
Cl1 Ti1 Cl2 94.302(16) . . ?
O1 Ti1 N2 80.83(4) . . ?
O2 Ti1 N2 84.78(4) . . ?
Cl1 Ti1 N2 94.48(3) . . ?
Cl2 Ti1 N2 171.21(3) . . ?
O1 Ti1 N1 85.26(4) . . ?
O2 Ti1 N1 81.05(4) . . ?
Cl1 Ti1 N1 173.47(3) . . ?
Cl2 Ti1 N1 92.19(3) . . ?
N2 Ti1 N1 79.03(4) . . ?
C3 O1 Ti1 144.52(9) . . ?
C31 O2 Ti1 144.30(9) . . ?
C22 O3 C13 118.46(11) . . ?
C42 O4 C51 119.98(11) . . ?
C29 N1 C26 113.87(11) . . ?
C29 N1 Ti1 122.89(9) . . ?
C26 N1 Ti1 122.63(8) . . ?
C58 N2 C55 113.02(11) . . ?
C58 N2 Ti1 123.47(9) . . ?
C55 N2 Ti1 122.98(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.57(13) . . ?
C7 C2 C1 122.19(13) . . ?
C3 C2 C1 120.23(13) . . ?
O1 C3 C4 119.94(12) . . ?
O1 C3 C2 119.30(12) . . ?
C4 C3 C2 120.76(13) . . ?
C3 C4 C5 119.28(13) . . ?
C3 C4 C58 122.64(13) . . ?
C5 C4 C58 118.07(13) . . ?
C6 C5 C4 120.56(13) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.16(13) . . ?
C5 C6 C8 124.09(13) . . ?
C7 C6 C8 117.49(13) . . ?
C2 C7 C6 123.41(14) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C9 C8 C13 117.97(14) . . ?
C9 C8 C6 124.92(14) . . ?
C13 C8 C6 116.91(13) . . ?
C10 C9 C8 119.83(16) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.53(16) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 121.54(15) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 115.99(15) . . ?
C13 C12 C14 120.28(14) . . ?
C11 C12 C14 123.63(14) . . ?
O3 C13 C12 121.91(14) . . ?
O3 C13 C8 114.26(12) . . ?
C12 C13 C8 123.83(14) . . ?
C12 C14 C17 109.66(12) . . ?
C12 C14 C16 110.61(14) . . ?
C17 C14 C16 111.28(14) . . ?
C12 C14 C15 107.53(13) . . ?
C17 C14 C15 108.47(14) . . ?
C16 C14 C15 109.19(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 115.89(15) . . ?
C22 C17 C14 119.85(14) . . ?
C18 C17 C14 124.09(14) . . ?
C19 C18 C17 122.18(15) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 120.50(16) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.39(16) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 118.65(14) . . ?
C20 C21 C23 123.10(14) . . ?
C22 C21 C23 118.19(13) . . ?
O3 C22 C17 121.97(14) . . ?
O3 C22 C21 114.76(13) . . ?
C17 C22 C21 123.27(14) . . ?
C24 C23 C28 114.79(13) . . ?
C24 C23 C21 120.75(13) . . ?
C28 C23 C21 124.45(13) . . ?
F1 C24 C25 117.24(13) . . ?
F1 C24 C23 119.76(13) . . ?
C25 C24 C23 123.00(13) . . ?
F2 C25 C24 117.71(13) . . ?
F2 C25 C26 120.07(13) . . ?
C24 C25 C26 122.19(13) . . ?
C27 C26 C25 115.08(13) . . ?
C27 C26 N1 123.40(12) . . ?
C25 C26 N1 121.46(12) . . ?
F3 C27 C28 118.30(12) . . ?
F3 C27 C26 119.90(12) . . ?
C28 C27 C26 121.80(13) . . ?
F4 C28 C27 117.46(13) . . ?
F4 C28 C23 119.42(13) . . ?
C27 C28 C23 123.12(13) . . ?
N1 C29 C30 127.98(13) . . ?
N1 C29 H29 116.0 . . ?
C30 C29 H29 116.0 . . ?
C31 C30 C35 118.96(13) . . ?
C31 C30 C29 122.48(12) . . ?
C35 C30 C29 118.44(13) . . ?
O2 C31 C30 119.86(12) . . ?
O2 C31 C32 119.00(13) . . ?
C30 C31 C32 121.13(13) . . ?
C33 C32 C31 117.16(14) . . ?
C33 C32 C36 122.42(14) . . ?
C31 C32 C36 120.41(13) . . ?
C32 C33 C34 123.28(14) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C35 C34 C33 118.24(13) . . ?
C35 C34 C37 123.81(14) . . ?
C33 C34 C37 117.68(13) . . ?
C34 C35 C30 120.73(14) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.83(14) . . ?
C38 C37 C34 125.32(15) . . ?
C42 C37 C34 116.81(13) . . ?
C37 C38 C39 119.88(16) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.61(16) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 121.67(15) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 116.09(15) . . ?
C42 C41 C43 121.47(14) . . ?
C40 C41 C43 122.43(14) . . ?
O4 C42 C41 122.47(14) . . ?
O4 C42 C37 113.84(12) . . ?
C41 C42 C37 123.67(14) . . ?
C41 C43 C46 110.88(12) . . ?
C41 C43 C44 109.42(14) . . ?
C46 C43 C44 110.95(14) . . ?
C41 C43 C45 108.26(14) . . ?
C46 C43 C45 107.60(13) . . ?
C44 C43 C45 109.67(14) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 116.14(15) . . ?
C51 C46 C43 121.18(14) . . ?
C47 C46 C43 122.47(14) . . ?
C48 C47 C46 121.89(15) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 120.33(16) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 119.51(16) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 118.66(14) . . ?
C49 C50 C52 123.71(14) . . ?
C51 C50 C52 117.50(13) . . ?
O4 C51 C46 122.67(14) . . ?
O4 C51 C50 114.14(13) . . ?
C46 C51 C50 123.19(14) . . ?
C53 C52 C57 115.26(13) . . ?
C53 C52 C50 120.35(13) . . ?
C57 C52 C50 124.31(13) . . ?
F5 C53 C54 117.38(13) . . ?
F5 C53 C52 119.78(13) . . ?
C54 C53 C52 122.83(13) . . ?
F6 C54 C53 118.26(13) . . ?
F6 C54 C55 119.89(13) . . ?
C53 C54 C55 121.84(13) . . ?
C56 C55 C54 115.76(13) . . ?
C56 C55 N2 123.07(12) . . ?
C54 C55 N2 121.16(12) . . ?
F7 C56 C57 118.18(12) . . ?
F7 C56 C55 120.13(12) . . ?
C57 C56 C55 121.68(13) . . ?
F8 C57 C52 119.59(13) . . ?
F8 C57 C56 117.78(13) . . ?
C52 C57 C56 122.61(13) . . ?
N2 C58 C4 127.26(13) . . ?
N2 C58 H58 116.4 . . ?
C4 C58 H58 116.4 . . ?
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
Ti1 O1 1.8410(10) . ?
Ti1 O2 1.8421(10) . ?
Ti1 Cl1 2.2724(4) . ?
Ti1 Cl2 2.2756(4) . ?
Ti1 N2 2.3139(12) . ?
Ti1 N1 2.3177(12) . ?
F1 C24 1.3485(16) . ?
F2 C25 1.3464(16) . ?
F3 C27 1.3427(16) . ?
F4 C28 1.3464(16) . ?
F5 C53 1.3495(16) . ?
F6 C54 1.3425(16) . ?
F7 C56 1.3394(16) . ?
F8 C57 1.3438(16) . ?
O1 C3 1.3336(16) . ?
O2 C31 1.3358(16) . ?
O3 C22 1.3721(19) . ?
O3 C13 1.3800(18) . ?
O4 C42 1.3737(18) . ?
O4 C51 1.3714(18) . ?
N1 C29 1.3055(17) . ?
N1 C26 1.4343(17) . ?
N2 C58 1.3058(17) . ?
N2 C55 1.4381(17) . ?
C1 C2 1.505(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.380(2) . ?
C2 C3 1.4043(19) . ?
C3 C4 1.4021(19) . ?
C4 C5 1.4108(19) . ?
C4 C58 1.4356(19) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(2) . ?
C6 C8 1.492(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(2) . ?
C8 C13 1.397(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(2) . ?
C12 C14 1.525(2) . ?
C14 C17 1.531(2) . ?
C14 C16 1.537(2) . ?
C14 C15 1.542(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.389(2) . ?
C17 C18 1.395(2) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(2) . ?
C21 C23 1.489(2) . ?
C23 C24 1.383(2) . ?
C23 C28 1.386(2) . ?
C24 C25 1.374(2) . ?
C25 C26 1.396(2) . ?
C26 C27 1.3953(19) . ?
C27 C28 1.379(2) . ?
C29 C30 1.436(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(2) . ?
C30 C35 1.4141(19) . ?
C31 C32 1.403(2) . ?
C32 C33 1.386(2) . ?
C32 C36 1.500(2) . ?
C33 C34 1.400(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(2) . ?
C34 C37 1.499(2) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.381(2) . ?
C37 C42 1.401(2) . ?
C38 C39 1.398(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(2) . ?
C41 C43 1.524(2) . ?
C43 C46 1.528(2) . ?
C43 C44 1.537(2) . ?
C43 C45 1.545(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C51 1.385(2) . ?
C46 C47 1.398(2) . ?
C47 C48 1.382(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.399(2) . ?
C50 C52 1.496(2) . ?
C52 C53 1.380(2) . ?
C52 C57 1.384(2) . ?
C53 C54 1.375(2) . ?
C54 C55 1.3951(19) . ?
C55 C56 1.382(2) . ?
C56 C57 1.388(2) . ?
C58 H58 0.9300 . ?
