#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/60/7016062.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_7016062
loop_
_publ_author_name
'Swartz Ii, Douglas L.'
'Staples, Richard J.'
'Odom, Aaron L.'
_publ_section_title
;
 Synthesis and hydroamination catalysis with 3-aryl substituted
 pyrrolyl and dipyrrolylmethane titanium(iv) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7762
_journal_page_last               7768
_journal_paper_doi               10.1039/c1dt10127g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H23 F11 N4 Ti'
_chemical_formula_sum            'C24 H23 F11 N4 Ti'
_chemical_formula_weight         624.36
_space_group_IT_number           14
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1580(3)
_cell_length_b                   20.8436(3)
_cell_length_c                   13.8566(2)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.22
_cell_volume                     5548.37(14)
_computing_cell_refinement       'APEX2 (BRUKER, V2008.5-0, 2006)'
_computing_data_collection       'COSMO (BRUKER, V1.58, 2006)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω,and/f 0.5 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56783
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         9767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1260P)²+1.6133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2234
_reflns_number_gt                5949
_reflns_number_total             9767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10127g.txt
_cod_data_source_block           070118b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016062
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.13045(4) 0.88256(4) 0.00960(6) 0.0400(3) Uani 1 1 d . . .
N1 N 0.1811(2) 0.95867(17) 0.0411(3) 0.0505(11) Uani 1 1 d . . .
N2 N 0.0567(2) 0.88995(19) 0.0634(3) 0.0521(11) Uani 1 1 d . . .
N3 N 0.0938(2) 0.87796(19) -0.1311(3) 0.0535(11) Uani 1 1 d . . .
N4 N 0.19695(18) 0.80948(16) 0.0812(3) 0.0368(9) Uani 1 1 d . . .
F2' F 0.38302(13) 0.89423(12) 0.2317(2) 0.0577(8) Uani 1 1 d . . .
F3' F 0.51598(15) 0.89896(14) 0.3376(2) 0.0669(9) Uani 1 1 d . . .
F4' F 0.59298(13) 0.78975(15) 0.3857(2) 0.0599(8) Uani 1 1 d . . .
F5' F 0.52964(14) 0.67450(14) 0.3284(2) 0.0582(8) Uani 1 1 d . . .
F6' F 0.39704(13) 0.66786(12) 0.2226(2) 0.0500(7) Uani 1 1 d . . .
F431 F 0.11507(19) 0.49220(14) 0.0350(3) 0.0823(10) Uani 1 1 d . . .
F432 F 0.04215(17) 0.50674(15) -0.1099(3) 0.0867(11) Uani 1 1 d . . .
F433 F 0.14919(18) 0.52625(14) -0.0874(3) 0.0828(11) Uani 1 1 d . . .
F451 F -0.10389(18) 0.6606(2) -0.0104(4) 0.1241(18) Uani 1 1 d . . .
F452 F -0.05480(17) 0.7312(2) 0.0987(3) 0.0970(13) Uani 1 1 d . . .
F453 F -0.07853(17) 0.7510(2) -0.0552(3) 0.0970(12) Uani 1 1 d . . .
C11 C 0.1787(3) 1.0128(2) 0.1066(4) 0.0660(16) Uani 1 1 d . . .
H11A H 0.2228 1.0157 0.1612 0.099 Uiso 1 1 calc R . .
H11B H 0.1405 1.0067 0.1357 0.099 Uiso 1 1 calc R . .
H11C H 0.1711 1.0525 0.0668 0.099 Uiso 1 1 calc R . .
C12 C 0.2356(3) 0.9667(3) -0.0068(5) 0.0685(17) Uani 1 1 d . . .
H12A H 0.2806 0.9718 0.0454 0.103 Uiso 1 1 calc R . .
H12B H 0.2259 1.0048 -0.0502 0.103 Uiso 1 1 calc R . .
H12C H 0.2371 0.9287 -0.0479 0.103 Uiso 1 1 calc R . .
C21 C 0.0734(4) 0.8882(3) 0.1730(5) 0.085(2) Uani 1 1 d . . .
H21A H 0.0468 0.8540 0.1925 0.127 Uiso 1 1 calc R . .
H21B H 0.0615 0.9295 0.1972 0.127 Uiso 1 1 calc R . .
H21C H 0.1233 0.8801 0.2032 0.127 Uiso 1 1 calc R . .
C22 C -0.0168(3) 0.9030(3) 0.0155(5) 0.0796(19) Uani 1 1 d . . .
H22A H -0.0447 0.8690 0.0331 0.119 Uiso 1 1 calc R . .
H22B H -0.0263 0.9044 -0.0582 0.119 Uiso 1 1 calc R . .
H22C H -0.0288 0.9444 0.0392 0.119 Uiso 1 1 calc R . .
C31 C 0.0969(4) 0.9216(4) -0.2127(5) 0.108(3) Uani 1 1 d . . .
H31A H 0.0495 0.9326 -0.2539 0.162 Uiso 1 1 calc R . .
H31B H 0.1214 0.9005 -0.2553 0.162 Uiso 1 1 calc R . .
H31C H 0.1218 0.9607 -0.1834 0.162 Uiso 1 1 calc R . .
C32 C 0.0567(3) 0.8197(3) -0.1741(4) 0.0731(17) Uani 1 1 d . . .
H32A H 0.0111 0.8310 -0.2208 0.110 Uiso 1 1 calc R . .
H32B H 0.0506 0.7927 -0.1196 0.110 Uiso 1 1 calc R . .
H32C H 0.0836 0.7963 -0.2109 0.110 Uiso 1 1 calc R . .
C41 C 0.1994(2) 0.74239(19) 0.0862(3) 0.0318(10) Uani 1 1 d . . .
C42 C 0.2653(2) 0.72249(19) 0.1359(3) 0.0303(10) Uani 1 1 d . . .
H42A H 0.2800 0.6792 0.1490 0.036 Uiso 1 1 calc R . .
C43 C 0.3080(2) 0.77750(18) 0.1646(3) 0.0289(9) Uani 1 1 d . . .
C43' C 0.0985(3) 0.5318(2) -0.0450(4) 0.0545(14) Uani 1 1 d . . .
C44 C 0.2639(2) 0.8291(2) 0.1294(3) 0.0375(11) Uani 1 1 d . . .
H44A H 0.2783 0.8727 0.1377 0.045 Uiso 1 1 calc R . .
C45' C -0.0556(3) 0.7044(3) 0.0124(5) 0.0615(15) Uani 1 1 d . . .
C411 C 0.1375(2) 0.7017(2) 0.0493(3) 0.0320(10) Uani 1 1 d . . .
C412 C 0.1449(2) 0.6395(2) 0.0170(3) 0.0342(10) Uani 1 1 d . . .
H41A H 0.1896 0.6249 0.0169 0.041 Uiso 1 1 calc R . .
C413 C 0.0889(2) 0.5987(2) -0.0148(3) 0.0394(11) Uani 1 1 d . . .
C414 C 0.0223(2) 0.6189(2) -0.0184(4) 0.0467(12) Uani 1 1 d . . .
H41B H -0.0166 0.5911 -0.0423 0.056 Uiso 1 1 calc R . .
C415 C 0.0144(2) 0.6807(2) 0.0137(4) 0.0418(11) Uani 1 1 d . . .
C416 C 0.0713(2) 0.7217(2) 0.0473(3) 0.0403(11) Uani 1 1 d . . .
H41C H 0.0649 0.7637 0.0692 0.048 Uiso 1 1 calc R . .
C431 C 0.3820(2) 0.78075(19) 0.2209(3) 0.0303(10) Uani 1 1 d . . .
C432 C 0.4173(2) 0.8378(2) 0.2537(3) 0.0367(11) Uani 1 1 d . . .
C433 C 0.4870(2) 0.8410(2) 0.3093(4) 0.0435(12) Uani 1 1 d . . .
C434 C 0.5249(2) 0.7864(3) 0.3333(3) 0.0425(12) Uani 1 1 d . . .
C435 C 0.4932(2) 0.7287(2) 0.3034(3) 0.0401(11) Uani 1 1 d . . .
C436 C 0.4240(2) 0.7267(2) 0.2489(3) 0.0335(10) Uani 1 1 d . . .
Ti2 Ti 0.67372(4) 0.85082(4) 0.70251(6) 0.0382(3) Uani 1 1 d . . .
N2A N 0.7567(2) 0.85179(17) 0.6679(3) 0.0465(10) Uani 1 1 d . . .
N1A N 0.6959(2) 0.84288(17) 0.8427(3) 0.0455(10) Uani 1 1 d . . .
N3A N 0.6316(2) 0.93024(17) 0.6642(3) 0.0449(10) Uani 1 1 d . . .
N4A N 0.60509(19) 0.77936(16) 0.6277(3) 0.0382(9) Uani 1 1 d . . .
F31 F 0.84976(19) 0.6388(4) 0.6153(3) 0.167(3) Uani 1 1 d . . .
F32A F 0.40065(15) 0.64720(12) 0.4648(2) 0.0574(8) Uani 1 1 d . . .
F32 F 0.89415(19) 0.6088(2) 0.7592(4) 0.136(2) Uani 1 1 d . . .
F33A F 0.26716(14) 0.65949(13) 0.3639(2) 0.0586(8) Uani 1 1 d . . .
F33 F 0.8695(2) 0.7019(2) 0.7291(5) 0.160(2) Uani 1 1 d . . .
F34A F 0.20504(14) 0.77691(14) 0.3381(2) 0.0587(8) Uani 1 1 d . . .
F35A F 0.28195(14) 0.88168(13) 0.4160(3) 0.0641(9) Uani 1 1 d . . .
F36A F 0.41665(14) 0.87202(12) 0.5144(2) 0.0535(7) Uani 1 1 d . . .
F51 F 0.7124(5) 0.4993(3) 0.8955(5) 0.212(4) Uani 1 1 d . . .
F52 F 0.7012(4) 0.45607(19) 0.7684(6) 0.196(3) Uani 1 1 d . . .
F53 F 0.6186(3) 0.4962(3) 0.7982(7) 0.225(4) Uani 1 1 d . . .
C3' C 0.8453(3) 0.6454(3) 0.7048(4) 0.0532(13) Uani 1 1 d . . .
C5' C 0.6781(4) 0.5040(3) 0.7955(6) 0.083(2) Uani 1 1 d . . .
C1A C 0.7381(3) 0.7873(3) 0.8848(4) 0.0682(16) Uani 1 1 d . . .
H1AA H 0.7794 0.8011 0.9390 0.102 Uiso 1 1 calc R . .
H1AB H 0.7526 0.7659 0.8315 0.102 Uiso 1 1 calc R . .
H1AC H 0.7109 0.7575 0.9123 0.102 Uiso 1 1 calc R . .
C1A1 C 0.6559(2) 0.6689(2) 0.6778(3) 0.0351(10) Uani 1 1 d . . .
C1A2 C 0.7231(2) 0.6796(2) 0.6754(3) 0.0381(11) Uani 1 1 d . . .
H1AD H 0.7338 0.7185 0.6475 0.046 Uiso 1 1 calc R . .
C1A3 C 0.7751(2) 0.6346(2) 0.7130(3) 0.0394(11) Uani 1 1 d . . .
C1A4 C 0.7616(3) 0.5772(2) 0.7545(4) 0.0460(12) Uani 1 1 d . . .
H1AE H 0.7975 0.5466 0.7813 0.055 Uiso 1 1 calc R . .
C1A5 C 0.6945(3) 0.5661(2) 0.7555(4) 0.0478(12) Uani 1 1 d . . .
C1A6 C 0.6427(3) 0.6113(2) 0.7190(4) 0.0460(12) Uani 1 1 d . . .
H1AF H 0.5971 0.6028 0.7221 0.055 Uiso 1 1 calc R . .
C21A C 0.8294(3) 0.8558(3) 0.7273(5) 0.0687(17) Uani 1 1 d . . .
H21D H 0.8554 0.8211 0.7076 0.103 Uiso 1 1 calc R . .
H21E H 0.8336 0.8518 0.7994 0.103 Uiso 1 1 calc R . .
H21F H 0.8484 0.8973 0.7151 0.103 Uiso 1 1 calc R . .
C22A C 0.7479(3) 0.8555(3) 0.5590(4) 0.0672(16) Uani 1 1 d . . .
H22D H 0.7731 0.8201 0.5394 0.101 Uiso 1 1 calc R . .
H22E H 0.7665 0.8965 0.5438 0.101 Uiso 1 1 calc R . .
H22F H 0.6984 0.8526 0.5211 0.101 Uiso 1 1 calc R . .
C3A1 C 0.4170(2) 0.7590(2) 0.4953(3) 0.0329(10) Uani 1 1 d . . .
C31A C 0.6530(4) 0.9839(2) 0.6122(5) 0.0759(18) Uani 1 1 d . . .
H31D H 0.6151 0.9947 0.5510 0.114 Uiso 1 1 calc R . .
H31E H 0.6944 0.9718 0.5936 0.114 Uiso 1 1 calc R . .
H31F H 0.6636 1.0213 0.6573 0.114 Uiso 1 1 calc R . .
C3A2 C 0.3742(2) 0.7064(2) 0.4550(3) 0.0382(11) Uani 1 1 d . . .
C32A C 0.5682(3) 0.9461(2) 0.6902(4) 0.0599(15) Uani 1 1 d . . .
H32D H 0.5760 0.9851 0.7315 0.090 Uiso 1 1 calc R . .
H32E H 0.5565 0.9105 0.7283 0.090 Uiso 1 1 calc R . .
H32F H 0.5298 0.9532 0.6279 0.090 Uiso 1 1 calc R . .
C3A3 C 0.3046(2) 0.7118(2) 0.4018(3) 0.0421(12) Uani 1 1 d . . .
C3A4 C 0.2730(2) 0.7709(2) 0.3881(4) 0.0430(12) Uani 1 1 d . . .
C3A5 C 0.3123(2) 0.8241(2) 0.4276(4) 0.0416(12) Uani 1 1 d . . .
C3A6 C 0.3816(2) 0.8177(2) 0.4791(3) 0.0373(11) Uani 1 1 d . . .
C41A C 0.5977(2) 0.71296(19) 0.6335(3) 0.0326(10) Uani 1 1 d . . .
C42A C 0.5301(2) 0.6958(2) 0.5875(3) 0.0358(10) Uani 1 1 d . . .
H42B H 0.5122 0.6534 0.5812 0.043 Uiso 1 1 calc R . .
C2A C 0.6775(3) 0.8793(3) 0.9202(4) 0.0585(14) Uani 1 1 d . . .
H2AA H 0.6551 0.8509 0.9574 0.088 Uiso 1 1 calc R . .
H2AB H 0.6453 0.9139 0.8883 0.088 Uiso 1 1 calc R . .
H2AC H 0.7196 0.8979 0.9673 0.088 Uiso 1 1 calc R . .
C43A C 0.4911(2) 0.7525(2) 0.5504(3) 0.0318(10) Uani 1 1 d . . .
C45A C 0.5396(2) 0.8012(2) 0.5768(3) 0.0364(10) Uani 1 1 d . . .
H45A H 0.5288 0.8451 0.5615 0.044 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
N2 Ti1 N1 106.42(18) . . ?
N2 Ti1 N3 108.18(19) . . ?
N1 Ti1 N3 107.66(19) . . ?
N2 Ti1 N4 110.39(16) . . ?
N1 Ti1 N4 106.53(16) . . ?
N3 Ti1 N4 117.13(16) . . ?
C11 N1 C12 111.5(4) . . ?
C11 N1 Ti1 133.2(4) . . ?
C12 N1 Ti1 115.2(3) . . ?
C21 N2 C22 111.3(5) . . ?
C21 N2 Ti1 117.2(4) . . ?
C22 N2 Ti1 131.3(4) . . ?
C32 N3 C31 109.7(5) . . ?
C32 N3 Ti1 117.5(3) . . ?
C31 N3 Ti1 132.7(4) . . ?
C44 N4 C41 105.0(3) . . ?
C44 N4 Ti1 114.3(3) . . ?
C41 N4 Ti1 139.9(3) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 N4 110.0(4) . . ?
C42 C41 C411 126.6(4) . . ?
N4 C41 C411 123.2(4) . . ?
C41 C42 C43 108.2(4) . . ?
C41 C42 H42A 125.9 . . ?
C43 C42 H42A 125.9 . . ?
C44 C43 C42 105.0(4) . . ?
C44 C43 C431 126.4(4) . . ?
C42 C43 C431 128.5(4) . . ?
F432 C43' F433 106.4(5) . . ?
F432 C43' F431 105.5(4) . . ?
F433 C43' F431 106.3(4) . . ?
F432 C43' C413 113.8(4) . . ?
F433 C43' C413 113.0(4) . . ?
F431 C43' C413 111.4(5) . . ?
N4 C44 C43 111.8(4) . . ?
N4 C44 H44A 124.1 . . ?
C43 C44 H44A 124.1 . . ?
F451 C45' F452 108.8(5) . . ?
F451 C45' F453 105.5(5) . . ?
F452 C45' F453 103.7(5) . . ?
F451 C45' C415 113.9(5) . . ?
F452 C45' C415 112.3(5) . . ?
F453 C45' C415 112.0(4) . . ?
C416 C411 C412 117.8(4) . . ?
C416 C411 C41 122.9(4) . . ?
C412 C411 C41 119.2(4) . . ?
C413 C412 C411 121.4(4) . . ?
C413 C412 H41A 119.3 . . ?
C411 C412 H41A 119.3 . . ?
C412 C413 C414 120.9(4) . . ?
C412 C413 C43' 120.4(4) . . ?
C414 C413 C43' 118.7(4) . . ?
C415 C414 C413 118.2(4) . . ?
C415 C414 H41B 120.9 . . ?
C413 C414 H41B 120.9 . . ?
C414 C415 C416 120.9(4) . . ?
C414 C415 C45' 120.3(4) . . ?
C416 C415 C45' 118.7(5) . . ?
C411 C416 C415 120.7(4) . . ?
C411 C416 H41C 119.6 . . ?
C415 C416 H41C 119.6 . . ?
C432 C431 C436 113.1(4) . . ?
C432 C431 C43 123.6(4) . . ?
C436 C431 C43 123.3(4) . . ?
F2' C432 C433 116.5(4) . . ?
F2' C432 C431 119.6(4) . . ?
C433 C432 C431 123.9(4) . . ?
F3' C433 C434 121.2(4) . . ?
F3' C433 C432 119.0(4) . . ?
C434 C433 C432 119.8(4) . . ?
F4' C434 C433 119.7(4) . . ?
F4' C434 C435 121.1(4) . . ?
C433 C434 C435 119.2(4) . . ?
F5' C435 C434 119.7(4) . . ?
F5' C435 C436 120.4(4) . . ?
C434 C435 C436 119.9(4) . . ?
F6' C436 C435 115.9(4) . . ?
F6' C436 C431 120.0(4) . . ?
C435 C436 C431 124.1(4) . . ?
N3A Ti2 N1A 108.69(17) . . ?
N3A Ti2 N2A 106.40(17) . . ?
N1A Ti2 N2A 108.47(18) . . ?
N3A Ti2 N4A 108.50(16) . . ?
N1A Ti2 N4A 111.64(15) . . ?
N2A Ti2 N4A 112.94(15) . . ?
C21A N2A C22A 111.5(4) . . ?
C21A N2A Ti2 133.0(4) . . ?
C22A N2A Ti2 115.2(3) . . ?
C2A N1A C1A 111.8(4) . . ?
C2A N1A Ti2 133.6(3) . . ?
C1A N1A Ti2 114.6(3) . . ?
C31A N3A C32A 110.9(4) . . ?
C31A N3A Ti2 130.0(4) . . ?
C32A N3A Ti2 119.1(3) . . ?
C45A N4A C41A 104.8(3) . . ?
C45A N4A Ti2 114.1(3) . . ?
C41A N4A Ti2 138.2(3) . . ?
F31 C3' F33 102.8(6) . . ?
F31 C3' F32 103.8(5) . . ?
F33 C3' F32 103.2(5) . . ?
F31 C3' C1A3 114.2(5) . . ?
F33 C3' C1A3 114.9(4) . . ?
F32 C3' C1A3 116.4(5) . . ?
F52 C5' F53 111.9(8) . . ?
F52 C5' F51 97.7(6) . . ?
F53 C5' F51 99.3(7) . . ?
F52 C5' C1A5 117.1(6) . . ?
F53 C5' C1A5 117.3(5) . . ?
F51 C5' C1A5 110.1(7) . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1A2 C1A1 C1A6 117.4(4) . . ?
C1A2 C1A1 C41A 123.6(4) . . ?
C1A6 C1A1 C41A 118.9(4) . . ?
C1A1 C1A2 C1A3 121.1(4) . . ?
C1A1 C1A2 H1AD 119.4 . . ?
C1A3 C1A2 H1AD 119.4 . . ?
C1A4 C1A3 C1A2 121.2(4) . . ?
C1A4 C1A3 C3' 118.6(4) . . ?
C1A2 C1A3 C3' 120.2(4) . . ?
C1A5 C1A4 C1A3 117.7(4) . . ?
C1A5 C1A4 H1AE 121.2 . . ?
C1A3 C1A4 H1AE 121.2 . . ?
C1A4 C1A5 C1A6 121.2(4) . . ?
C1A4 C1A5 C5' 118.6(5) . . ?
C1A6 C1A5 C5' 120.2(5) . . ?
C1A5 C1A6 C1A1 121.5(4) . . ?
C1A5 C1A6 H1AF 119.3 . . ?
C1A1 C1A6 H1AF 119.3 . . ?
N2A C21A H21D 109.5 . . ?
N2A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
N2A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N2A C22A H22D 109.5 . . ?
N2A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N2A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C3A6 C3A1 C3A2 113.4(4) . . ?
C3A6 C3A1 C43A 123.8(4) . . ?
C3A2 C3A1 C43A 122.9(4) . . ?
N3A C31A H31D 109.5 . . ?
N3A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
N3A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
F32A C3A2 C3A3 116.1(4) . . ?
F32A C3A2 C3A1 120.3(4) . . ?
C3A3 C3A2 C3A1 123.6(4) . . ?
N3A C32A H32D 109.5 . . ?
N3A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
N3A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
F33A C3A3 C3A4 119.6(4) . . ?
F33A C3A3 C3A2 120.4(4) . . ?
C3A4 C3A3 C3A2 120.0(4) . . ?
F34A C3A4 C3A5 120.4(4) . . ?
F34A C3A4 C3A3 120.9(4) . . ?
C3A5 C3A4 C3A3 118.8(4) . . ?
F35A C3A5 C3A4 119.3(4) . . ?
F35A C3A5 C3A6 120.5(4) . . ?
C3A4 C3A5 C3A6 120.2(4) . . ?
F36A C3A6 C3A5 116.7(4) . . ?
F36A C3A6 C3A1 119.3(4) . . ?
C3A5 C3A6 C3A1 124.0(4) . . ?
C42A C41A N4A 109.9(4) . . ?
C42A C41A C1A1 126.1(4) . . ?
N4A C41A C1A1 123.9(4) . . ?
C41A C42A C43A 108.4(4) . . ?
C41A C42A H42B 125.8 . . ?
C43A C42A H42B 125.8 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C45A C43A C42A 104.2(4) . . ?
C45A C43A C3A1 126.8(4) . . ?
C42A C43A C3A1 129.0(4) . . ?
N4A C45A C43A 112.7(4) . . ?
N4A C45A H45A 123.6 . . ?
C43A C45A H45A 123.6 . . ?
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
Ti1 N2 1.860(4) . ?
Ti1 N1 1.865(4) . ?
Ti1 N3 1.866(4) . ?
Ti1 N4 2.073(4) . ?
N1 C11 1.458(6) . ?
N1 C12 1.456(6) . ?
N2 C21 1.453(7) . ?
N2 C22 1.454(7) . ?
N3 C32 1.455(7) . ?
N3 C31 1.467(7) . ?
N4 C44 1.375(5) . ?
N4 C41 1.400(5) . ?
F2' C432 1.352(5) . ?
F3' C433 1.347(5) . ?
F4' C434 1.346(5) . ?
F5' C435 1.335(5) . ?
F6' C436 1.347(5) . ?
F431 C43' 1.341(6) . ?
F432 C43' 1.324(6) . ?
F433 C43' 1.329(6) . ?
F451 C45' 1.302(6) . ?
F452 C45' 1.315(7) . ?
F453 C45' 1.331(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.363(6) . ?
C41 C411 1.465(6) . ?
C42 C43 1.417(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(6) . ?
C43 C431 1.460(6) . ?
C43' C413 1.486(7) . ?
C44 H44A 0.9500 . ?
C45' C415 1.492(7) . ?
C411 C416 1.390(6) . ?
C411 C412 1.395(6) . ?
C412 C413 1.375(6) . ?
C412 H41A 0.9500 . ?
C413 C414 1.392(6) . ?
C414 C415 1.387(7) . ?
C414 H41B 0.9500 . ?
C415 C416 1.393(6) . ?
C416 H41C 0.9500 . ?
C431 C432 1.389(6) . ?
C431 C436 1.392(6) . ?
C432 C433 1.384(7) . ?
C433 C434 1.356(7) . ?
C434 C435 1.366(6) . ?
C435 C436 1.370(6) . ?
Ti2 N3A 1.862(4) . ?
Ti2 N1A 1.864(4) . ?
Ti2 N2A 1.874(4) . ?
Ti2 N4A 2.083(4) . ?
N2A C21A 1.451(7) . ?
N2A C22A 1.467(7) . ?
N1A C2A 1.453(6) . ?
N1A C1A 1.451(6) . ?
N3A C31A 1.465(6) . ?
N3A C32A 1.466(6) . ?
N4A C45A 1.372(5) . ?
N4A C41A 1.397(5) . ?
F31 C3' 1.278(6) . ?
F32A C3A2 1.335(5) . ?
F32 C3' 1.292(6) . ?
F33A C3A3 1.339(5) . ?
F33 C3' 1.279(6) . ?
F34A C3A4 1.341(5) . ?
F35A C3A5 1.335(5) . ?
F36A C3A6 1.346(5) . ?
F51 C5' 1.351(9) . ?
F52 C5' 1.208(7) . ?
F53 C5' 1.224(7) . ?
C3' C1A3 1.471(7) . ?
C5' C1A5 1.485(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A1 C1A2 1.383(6) . ?
C1A1 C1A6 1.389(6) . ?
C1A1 C41A 1.470(6) . ?
C1A2 C1A3 1.386(6) . ?
C1A2 H1AD 0.9500 . ?
C1A3 C1A4 1.390(6) . ?
C1A4 C1A5 1.377(7) . ?
C1A4 H1AE 0.9500 . ?
C1A5 C1A6 1.383(6) . ?
C1A6 H1AF 0.9500 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C3A1 C3A6 1.400(6) . ?
C3A1 C3A2 1.402(6) . ?
C3A1 C43A 1.463(6) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C3A2 C3A3 1.378(6) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C3A3 C3A4 1.374(7) . ?
C3A4 C3A5 1.375(7) . ?
C3A5 C3A6 1.369(6) . ?
C41A C42A 1.365(6) . ?
C42A C43A 1.425(6) . ?
C42A H42B 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C43A C45A 1.380(6) . ?
C45A H45A 0.9500 . ?
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
N2 Ti1 N1 C11 9.9(5) . . . . ?
N3 Ti1 N1 C11 125.7(5) . . . . ?
N4 Ti1 N1 C11 -107.9(5) . . . . ?
N2 Ti1 N1 C12 -171.5(4) . . . . ?
N3 Ti1 N1 C12 -55.8(4) . . . . ?
N4 Ti1 N1 C12 70.7(4) . . . . ?
N1 Ti1 N2 C21 -70.1(4) . . . . ?
N3 Ti1 N2 C21 174.4(4) . . . . ?
N4 Ti1 N2 C21 45.1(4) . . . . ?
N1 Ti1 N2 C22 103.7(5) . . . . ?
N3 Ti1 N2 C22 -11.7(5) . . . . ?
N4 Ti1 N2 C22 -141.1(5) . . . . ?
N2 Ti1 N3 C32 -70.2(4) . . . . ?
N1 Ti1 N3 C32 175.1(4) . . . . ?
N4 Ti1 N3 C32 55.2(4) . . . . ?
N2 Ti1 N3 C31 112.9(6) . . . . ?
N1 Ti1 N3 C31 -1.7(6) . . . . ?
N4 Ti1 N3 C31 -121.6(6) . . . . ?
N2 Ti1 N4 C44 -119.7(3) . . . . ?
N1 Ti1 N4 C44 -4.6(3) . . . . ?
N3 Ti1 N4 C44 116.0(3) . . . . ?
N2 Ti1 N4 C41 72.3(5) . . . . ?
N1 Ti1 N4 C41 -172.6(4) . . . . ?
N3 Ti1 N4 C41 -52.1(5) . . . . ?
C44 N4 C41 C42 0.2(5) . . . . ?
Ti1 N4 C41 C42 169.0(3) . . . . ?
C44 N4 C41 C411 175.8(4) . . . . ?
Ti1 N4 C41 C411 -15.4(7) . . . . ?
N4 C41 C42 C43 -0.2(5) . . . . ?
C411 C41 C42 C43 -175.6(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C41 C42 C43 C431 178.8(4) . . . . ?
C41 N4 C44 C43 -0.2(5) . . . . ?
Ti1 N4 C44 C43 -172.3(3) . . . . ?
C42 C43 C44 N4 0.1(5) . . . . ?
C431 C43 C44 N4 -178.7(4) . . . . ?
C42 C41 C411 C416 146.2(4) . . . . ?
N4 C41 C411 C416 -28.7(6) . . . . ?
C42 C41 C411 C412 -32.0(6) . . . . ?
N4 C41 C411 C412 153.1(4) . . . . ?
C416 C411 C412 C413 -0.7(6) . . . . ?
C41 C411 C412 C413 177.6(4) . . . . ?
C411 C412 C413 C414 1.8(7) . . . . ?
C411 C412 C413 C43' -177.6(4) . . . . ?
F432 C43' C413 C412 -154.0(5) . . . . ?
F433 C43' C413 C412 -32.6(7) . . . . ?
F431 C43' C413 C412 86.9(5) . . . . ?
F432 C43' C413 C414 26.5(7) . . . . ?
F433 C43' C413 C414 147.9(5) . . . . ?
F431 C43' C413 C414 -92.6(5) . . . . ?
C412 C413 C414 C415 -1.9(7) . . . . ?
C43' C413 C414 C415 177.6(4) . . . . ?
C413 C414 C415 C416 0.8(7) . . . . ?
C413 C414 C415 C45' -179.3(5) . . . . ?
F451 C45' C415 C414 6.8(8) . . . . ?
F452 C45' C415 C414 130.9(5) . . . . ?
F453 C45' C415 C414 -112.9(6) . . . . ?
F451 C45' C415 C416 -173.4(5) . . . . ?
F452 C45' C415 C416 -49.2(7) . . . . ?
F453 C45' C415 C416 67.0(7) . . . . ?
C412 C411 C416 C415 -0.3(6) . . . . ?
C41 C411 C416 C415 -178.6(4) . . . . ?
C414 C415 C416 C411 0.2(7) . . . . ?
C45' C415 C416 C411 -179.7(5) . . . . ?
C44 C43 C431 C432 5.1(7) . . . . ?
C42 C43 C431 C432 -173.3(4) . . . . ?
C44 C43 C431 C436 -176.2(4) . . . . ?
C42 C43 C431 C436 5.3(7) . . . . ?
C436 C431 C432 F2' 179.8(4) . . . . ?
C43 C431 C432 F2' -1.5(6) . . . . ?
C436 C431 C432 C433 -0.5(6) . . . . ?
C43 C431 C432 C433 178.3(4) . . . . ?
F2' C432 C433 F3' 0.1(6) . . . . ?
C431 C432 C433 F3' -179.7(4) . . . . ?
F2' C432 C433 C434 -179.3(4) . . . . ?
C431 C432 C433 C434 1.0(7) . . . . ?
F3' C433 C434 F4' -0.5(7) . . . . ?
C432 C433 C434 F4' 178.8(4) . . . . ?
F3' C433 C434 C435 179.6(4) . . . . ?
C432 C433 C434 C435 -1.0(7) . . . . ?
F4' C434 C435 F5' 1.6(6) . . . . ?
C433 C434 C435 F5' -178.6(4) . . . . ?
F4' C434 C435 C436 -179.1(4) . . . . ?
C433 C434 C435 C436 0.7(7) . . . . ?
F5' C435 C436 F6' -0.7(6) . . . . ?
C434 C435 C436 F6' 180.0(4) . . . . ?
F5' C435 C436 C431 179.1(4) . . . . ?
C434 C435 C436 C431 -0.3(7) . . . . ?
C432 C431 C436 F6' 179.9(4) . . . . ?
C43 C431 C436 F6' 1.1(6) . . . . ?
C432 C431 C436 C435 0.1(6) . . . . ?
C43 C431 C436 C435 -178.7(4) . . . . ?
N3A Ti2 N2A C21A 107.6(5) . . . . ?
N1A Ti2 N2A C21A -9.1(5) . . . . ?
N4A Ti2 N2A C21A -133.4(4) . . . . ?
N3A Ti2 N2A C22A -65.3(4) . . . . ?
N1A Ti2 N2A C22A 177.9(3) . . . . ?
N4A Ti2 N2A C22A 53.6(4) . . . . ?
N3A Ti2 N1A C2A 11.6(5) . . . . ?
N2A Ti2 N1A C2A 126.9(4) . . . . ?
N4A Ti2 N1A C2A -108.0(4) . . . . ?
N3A Ti2 N1A C1A -171.4(3) . . . . ?
N2A Ti2 N1A C1A -56.1(4) . . . . ?
N4A Ti2 N1A C1A 68.9(4) . . . . ?
N1A Ti2 N3A C31A 119.9(5) . . . . ?
N2A Ti2 N3A C31A 3.2(5) . . . . ?
N4A Ti2 N3A C31A -118.6(5) . . . . ?
N1A Ti2 N3A C32A -57.9(4) . . . . ?
N2A Ti2 N3A C32A -174.6(3) . . . . ?
N4A Ti2 N3A C32A 63.6(4) . . . . ?
N3A Ti2 N4A C45A -8.8(3) . . . . ?
N1A Ti2 N4A C45A 111.0(3) . . . . ?
N2A Ti2 N4A C45A -126.5(3) . . . . ?
N3A Ti2 N4A C41A -166.1(4) . . . . ?
N1A Ti2 N4A C41A -46.3(4) . . . . ?
N2A Ti2 N4A C41A 76.2(4) . . . . ?
C1A6 C1A1 C1A2 C1A3 -0.2(6) . . . . ?
C41A C1A1 C1A2 C1A3 -176.1(4) . . . . ?
C1A1 C1A2 C1A3 C1A4 -0.1(7) . . . . ?
C1A1 C1A2 C1A3 C3' 176.8(4) . . . . ?
F31 C3' C1A3 C1A4 104.0(6) . . . . ?
F33 C3' C1A3 C1A4 -137.6(6) . . . . ?
F32 C3' C1A3 C1A4 -16.9(7) . . . . ?
F31 C3' C1A3 C1A2 -73.0(7) . . . . ?
F33 C3' C1A3 C1A2 45.4(7) . . . . ?
F32 C3' C1A3 C1A2 166.1(5) . . . . ?
C1A2 C1A3 C1A4 C1A5 1.1(7) . . . . ?
C3' C1A3 C1A4 C1A5 -175.9(5) . . . . ?
C1A3 C1A4 C1A5 C1A6 -1.7(7) . . . . ?
C1A3 C1A4 C1A5 C5' 177.4(5) . . . . ?
F52 C5' C1A5 C1A4 -44.8(11) . . . . ?
F53 C5' C1A5 C1A4 178.0(8) . . . . ?
F51 C5' C1A5 C1A4 65.5(8) . . . . ?
F52 C5' C1A5 C1A6 134.4(8) . . . . ?
F53 C5' C1A5 C1A6 -2.9(12) . . . . ?
F51 C5' C1A5 C1A6 -115.3(7) . . . . ?
C1A4 C1A5 C1A6 C1A1 1.5(8) . . . . ?
C5' C1A5 C1A6 C1A1 -177.7(6) . . . . ?
C1A2 C1A1 C1A6 C1A5 -0.5(7) . . . . ?
C41A C1A1 C1A6 C1A5 175.6(4) . . . . ?
C3A6 C3A1 C3A2 F32A -179.9(4) . . . . ?
C43A C3A1 C3A2 F32A -1.0(6) . . . . ?
C3A6 C3A1 C3A2 C3A3 2.0(6) . . . . ?
C43A C3A1 C3A2 C3A3 -179.0(4) . . . . ?
F32A C3A2 C3A3 F33A 0.6(6) . . . . ?
C3A1 C3A2 C3A3 F33A 178.8(4) . . . . ?
F32A C3A2 C3A3 C3A4 180.0(4) . . . . ?
C3A1 C3A2 C3A3 C3A4 -1.9(7) . . . . ?
F33A C3A3 C3A4 F34A 0.6(6) . . . . ?
C3A2 C3A3 C3A4 F34A -178.7(4) . . . . ?
F33A C3A3 C3A4 C3A5 179.9(4) . . . . ?
C3A2 C3A3 C3A4 C3A5 0.5(6) . . . . ?
F34A C3A4 C3A5 F35A 0.1(6) . . . . ?
C3A3 C3A4 C3A5 F35A -179.1(4) . . . . ?
F34A C3A4 C3A5 C3A6 179.7(4) . . . . ?
C3A3 C3A4 C3A5 C3A6 0.4(7) . . . . ?
F35A C3A5 C3A6 F36A -1.3(6) . . . . ?
C3A4 C3A5 C3A6 F36A 179.2(4) . . . . ?
F35A C3A5 C3A6 C3A1 179.4(4) . . . . ?
C3A4 C3A5 C3A6 C3A1 -0.1(7) . . . . ?
C3A2 C3A1 C3A6 F36A 179.7(4) . . . . ?
C43A C3A1 C3A6 F36A 0.7(6) . . . . ?
C3A2 C3A1 C3A6 C3A5 -1.1(6) . . . . ?
C43A C3A1 C3A6 C3A5 -180.0(4) . . . . ?
C45A N4A C41A C42A 0.2(4) . . . . ?
Ti2 N4A C41A C42A 158.8(3) . . . . ?
C45A N4A C41A C1A1 176.8(4) . . . . ?
Ti2 N4A C41A C1A1 -24.6(6) . . . . ?
C1A2 C1A1 C41A C42A 144.9(5) . . . . ?
C1A6 C1A1 C41A C42A -30.9(6) . . . . ?
C1A2 C1A1 C41A N4A -31.1(6) . . . . ?
C1A6 C1A1 C41A N4A 153.0(4) . . . . ?
N4A C41A C42A C43A -0.4(5) . . . . ?
C1A1 C41A C42A C43A -176.9(4) . . . . ?
C41A C42A C43A C45A 0.5(5) . . . . ?
C41A C42A C43A C3A1 179.6(4) . . . . ?
C3A6 C3A1 C43A C45A -13.5(7) . . . . ?
C3A2 C3A1 C43A C45A 167.7(4) . . . . ?
C3A6 C3A1 C43A C42A 167.6(4) . . . . ?
C3A2 C3A1 C43A C42A -11.3(7) . . . . ?
C41A N4A C45A C43A 0.2(5) . . . . ?
Ti2 N4A C45A C43A -164.4(3) . . . . ?
C42A C43A C45A N4A -0.4(5) . . . . ?
C3A1 C43A C45A N4A -179.6(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139156698
