#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:40:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178880 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/09/4110973.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_4110973
loop_
_publ_author_name
'Guangyu Zhao'
'Falguni Basuli'
'Uriah J. Kilgore'
'Hongjun Fan'
'Halikhedkar Aneetha'
'John C. Huffman'
'Gang Wu'
'Daniel J. Mindiola'
_publ_section_title
;
 Neutral and Zwitterionic Low-Coordinate Titanium Complexes Bearing the
 Terminal Phosphinidene Functionality. Structural, Spectroscopic,
 Theoretical, and Catalytic Studies Addressing the Ti-P Multiple Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13575
_journal_page_last               13585
_journal_paper_doi               10.1021/ja064853o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C69 H79 B F15 N2 P Ti, 1.5(C6 H3 F)'
_chemical_formula_sum            'C78 H85 B F16.57 N2 P Ti'
_chemical_formula_weight         1455.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5495(10)
_cell_length_b                   20.0614(14)
_cell_length_c                   24.8462(17)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.60
_cell_volume                     7251.7(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local program)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      119(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'   0.30 degree frames measured for 10.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            164162
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             3033
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         21184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                14120
_reflns_number_total             21184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064853osi20060707_082923.cif
_cod_data_source_block           05091
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4110973
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
Ti1 Ti 0.265442(15) 0.075995(11) 0.188326(9) 0.01213(5) Uani 1 1 d .
P39 P 0.33491(2) 0.134726(17) 0.128863(14) 0.01442(7) Uani 1 1 d .
F1S F 0.3861(2) 0.47650(12) 0.02840(12) 0.1108(15) Uani 0.635(5) 1 d P
F8S F 0.0395(2) 0.38374(15) -0.04509(12) 0.0797(9) Uani 0.50 1 d P
F12S F 0.2919(6) 0.5446(4) 0.0902(4) 0.092(4) Uani 0.182(5) 1 d P
F13S F 0.1888(4) 0.4939(3) 0.1597(2) 0.072(2) Uani 0.257(4) 1 d P
F63 F -0.14454(6) 0.10749(4) 0.11836(3) 0.02480(19) Uani 1 1 d .
F64 F -0.24492(6) -0.00022(5) 0.11036(4) 0.0331(2) Uani 1 1 d .
F65 F -0.21787(6) -0.10603(4) 0.17726(4) 0.0378(2) Uani 1 1 d .
F66 F -0.08508(6) -0.09806(4) 0.25593(4) 0.0356(2) Uani 1 1 d .
F67 F 0.01032(6) 0.01302(4) 0.26989(4) 0.0279(2) Uani 1 1 d .
F74 F 0.10780(6) 0.24041(4) 0.26103(4) 0.0271(2) Uani 1 1 d .
F75 F 0.08645(6) 0.29085(5) 0.35906(4) 0.0378(2) Uani 1 1 d .
F76 F -0.04848(7) 0.24486(5) 0.42434(4) 0.0413(3) Uani 1 1 d .
F77 F -0.16649(7) 0.14958(5) 0.38667(4) 0.0432(3) Uani 1 1 d .
F78 F -0.15042(6) 0.10058(5) 0.28931(4) 0.0358(2) Uani 1 1 d .
F85 F 0.11870(6) 0.20720(5) 0.12276(4) 0.0376(2) Uani 1 1 d .
F86 F 0.06189(7) 0.30325(6) 0.05818(5) 0.0575(4) Uani 1 1 d .
F87 F -0.11395(7) 0.35060(5) 0.06311(4) 0.0476(3) Uani 1 1 d .
F88 F -0.23090(6) 0.29828(4) 0.13583(4) 0.0312(2) Uani 1 1 d .
F89 F -0.17505(5) 0.20182(4) 0.20308(3) 0.02406(18) Uani 1 1 d .
N2 N 0.27290(7) -0.01890(5) 0.15901(4) 0.0132(2) Uani 1 1 d .
N6 N 0.34798(7) 0.06681(5) 0.25149(4) 0.0142(2) Uani 1 1 d .
C2S C 0.34028(19) 0.44636(12) 0.06479(10) 0.0640(6) Uani 1 1 d .
C3 C 0.24974(8) -0.05609(6) 0.20039(5) 0.0139(2) Uani 1 1 d .
C3S C 0.33879(18) 0.37806(12) 0.07001(10) 0.0555(6) Uani 1 1 d .
C4 C 0.24421(9) -0.02487(7) 0.25312(5) 0.0155(3) Uani 1 1 d .
C4S C 0.28255(16) 0.34918(11) 0.10670(8) 0.0490(5) Uani 1 1 d .
C5 C 0.29527(9) 0.02376(6) 0.28066(5) 0.0154(3) Uani 1 1 d .
C5S C 0.22783(17) 0.38794(12) 0.13912(9) 0.0537(6) Uani 1 1 d .
C6S C 0.23008(17) 0.45669(12) 0.13359(9) 0.0554(6) Uani 1 1 d .
C7 C 0.27723(9) -0.04129(6) 0.10332(5) 0.0140(2) Uani 1 1 d .
C7S C 0.28549(18) 0.48645(12) 0.09635(10) 0.0597(6) Uani 1 1 d .
C8 C 0.36271(9) -0.05676(6) 0.08118(5) 0.0162(3) Uani 1 1 d .
C9 C 0.36439(10) -0.08053(7) 0.02844(6) 0.0192(3) Uani 1 1 d .
C9S C 0.02003(17) 0.44006(11) -0.02239(9) 0.0565(6) Uani 1 1 d .
C10 C 0.28493(10) -0.08638(7) -0.00204(6) 0.0216(3) Uani 1 1 d .
C10S C 0.0719(2) 0.46247(14) 0.01784(14) 0.0946(11) Uani 1 1 d .
C11 C 0.20179(10) -0.06719(7) 0.01948(6) 0.0200(3) Uani 1 1 d .
C11S C 0.0507(3) 0.52362(14) 0.04089(14) 0.1153(14) Uani 1 1 d .
H11S H 0.0868 0.5398 0.0702 0.138 Uiso 1 1 calc R
C12 C 0.19570(9) -0.04451(6) 0.07245(5) 0.0162(3) Uani 1 1 d .
C13 C 0.10216(9) -0.02292(7) 0.09308(6) 0.0178(3) Uani 1 1 d .
C14 C 0.02736(10) -0.07585(8) 0.08373(7) 0.0240(3) Uani 1 1 d .
C15 C 0.07420(11) 0.04283(8) 0.06607(6) 0.0232(3) Uani 1 1 d .
C16 C 0.45285(9) -0.04951(7) 0.11198(6) 0.0191(3) Uani 1 1 d .
C17 C 0.51928(11) -0.00486(8) 0.08152(7) 0.0271(3) Uani 1 1 d .
C18 C 0.49668(12) -0.11728(8) 0.12327(8) 0.0291(3) Uani 1 1 d .
C19 C 0.22682(9) -0.13161(6) 0.20140(5) 0.0166(3) Uani 1 1 d .
C20 C 0.23616(11) -0.17026(7) 0.14838(6) 0.0214(3) Uani 1 1 d .
C21 C 0.29565(11) -0.16318(8) 0.24143(6) 0.0227(3) Uani 1 1 d .
C22 C 0.12802(10) -0.14182(8) 0.22151(7) 0.0225(3) Uani 1 1 d .
C23 C 0.27523(10) 0.03022(7) 0.34234(5) 0.0206(3) Uani 1 1 d .
C24 C 0.25202(15) -0.03778(9) 0.36777(7) 0.0336(4) Uani 1 1 d .
C25 C 0.35426(12) 0.05935(8) 0.37652(6) 0.0244(3) Uani 1 1 d .
C26 C 0.19070(11) 0.07578(9) 0.34734(7) 0.0284(3) Uani 1 1 d .
C27 C 0.42736(9) 0.10258(7) 0.27170(5) 0.0150(3) Uani 1 1 d .
C28 C 0.42141(9) 0.17068(7) 0.28467(5) 0.0161(3) Uani 1 1 d .
C29 C 0.50086(10) 0.20236(7) 0.30347(6) 0.0205(3) Uani 1 1 d .
C30 C 0.58304(10) 0.16862(8) 0.30965(6) 0.0235(3) Uani 1 1 d .
C31 C 0.58821(10) 0.10220(8) 0.29552(6) 0.0225(3) Uani 1 1 d .
C32 C 0.51159(9) 0.06785(7) 0.27555(5) 0.0176(3) Uani 1 1 d .
C33 C 0.52091(10) -0.00447(7) 0.25768(6) 0.0233(3) Uani 1 1 d .
C34 C 0.50609(13) -0.05425(9) 0.30322(8) 0.0346(4) Uani 1 1 d .
C35 C 0.61409(12) -0.01802(9) 0.23193(8) 0.0326(4) Uani 1 1 d .
C36 C 0.33245(10) 0.21088(7) 0.28225(6) 0.0184(3) Uani 1 1 d .
C37 C 0.30891(12) 0.23999(8) 0.33764(6) 0.0245(3) Uani 1 1 d .
C38 C 0.33579(12) 0.26725(8) 0.24107(6) 0.0239(3) Uani 1 1 d .
C40 C 0.39973(9) 0.17995(6) 0.07912(5) 0.0150(3) Uani 1 1 d .
C41 C 0.36055(9) 0.19355(7) 0.02767(5) 0.0163(3) Uani 1 1 d .
C42 C 0.41379(10) 0.22629(7) -0.01009(6) 0.0197(3) Uani 1 1 d .
C43 C 0.50398(10) 0.24681(7) 0.00061(6) 0.0208(3) Uani 1 1 d .
C44 C 0.54040(10) 0.23357(7) 0.05133(6) 0.0205(3) Uani 1 1 d .
C45 C 0.49031(9) 0.20136(7) 0.09115(5) 0.0175(3) Uani 1 1 d .
C46 C 0.26393(9) 0.17114(7) 0.01276(6) 0.0195(3) Uani 1 1 d .
C47 C 0.26750(13) 0.10598(10) -0.01863(8) 0.0367(4) Uani 1 1 d .
C48 C 0.20941(12) 0.22408(11) -0.01820(8) 0.0361(4) Uani 1 1 d .
C49 C 0.55702(11) 0.28519(8) -0.04174(6) 0.0272(3) Uani 1 1 d .
C50 C 0.53125(15) 0.35870(10) -0.03972(9) 0.0413(5) Uani 1 1 d .
C51 C 0.66025(13) 0.27679(10) -0.03766(9) 0.0390(4) Uani 1 1 d .
C52 C 0.53369(10) 0.19473(7) 0.14665(6) 0.0205(3) Uani 1 1 d .
C53 C 0.62366(11) 0.15535(9) 0.14648(7) 0.0279(3) Uani 1 1 d .
C54 C 0.54828(12) 0.26440(9) 0.17031(7) 0.0269(3) Uani 1 1 d .
C55 C 0.11039(9) 0.11282(7) 0.20283(6) 0.0158(3) Uani 1 1 d .
C57 C -0.06097(9) 0.06833(7) 0.19567(6) 0.0181(3) Uani 1 1 d .
C58 C -0.12739(9) 0.05971(7) 0.15547(6) 0.0197(3) Uani 1 1 d .
C59 C -0.18091(10) 0.00284(7) 0.14950(6) 0.0238(3) Uani 1 1 d .
C60 C -0.16734(10) -0.05059(7) 0.18324(7) 0.0266(3) Uani 1 1 d .
C61 C -0.10063(10) -0.04623(7) 0.22262(7) 0.0258(3) Uani 1 1 d .
C62 C -0.05029(9) 0.01203(7) 0.22791(6) 0.0219(3) Uani 1 1 d .
C68 C -0.01632(9) 0.16448(7) 0.26984(6) 0.0186(3) Uani 1 1 d .
C69 C 0.03964(9) 0.21416(7) 0.29141(6) 0.0210(3) Uani 1 1 d .
C70 C 0.03085(10) 0.24147(8) 0.34210(6) 0.0255(3) Uani 1 1 d .
C71 C -0.03787(11) 0.21914(8) 0.37508(6) 0.0285(3) Uani 1 1 d .
C72 C -0.09704(11) 0.17079(8) 0.35576(6) 0.0284(3) Uani 1 1 d .
C73 C -0.08593(10) 0.14563(7) 0.30471(6) 0.0240(3) Uani 1 1 d .
C79 C -0.02543(9) 0.19838(7) 0.16693(6) 0.0178(3) Uani 1 1 d .
C80 C 0.03060(10) 0.22777(8) 0.12893(6) 0.0257(3) Uani 1 1 d .
C81 C 0.00341(11) 0.27811(8) 0.09440(7) 0.0336(4) Uani 1 1 d .
C82 C -0.08500(11) 0.30243(8) 0.09671(7) 0.0308(4) Uani 1 1 d .
C83 C -0.14368(10) 0.27591(7) 0.13395(6) 0.0233(3) Uani 1 1 d .
C84 C -0.11293(9) 0.22630(7) 0.16801(6) 0.0192(3) Uani 1 1 d .
B56 B 0.00114(10) 0.13654(8) 0.20784(6) 0.0171(3) Uani 1 1 d .
H1S H 0.3729(17) 0.3532(13) 0.0487(10) 0.080(8) Uiso 1 1 d .
H2S H 0.2799(14) 0.3020(11) 0.1102(8) 0.052(6) Uiso 1 1 d .
H3S H 0.1783(11) 0.3644(8) 0.1650(7) 0.027(4) Uiso 1 1 d .
H4S H 0.127(3) 0.4354(19) 0.0300(16) 0.162(15) Uiso 1 1 d .
H80 H 0.2032(10) -0.0463(7) 0.2748(6) 0.015(4) Uiso 1 1 d .
H81 H 0.4221(11) -0.0933(8) 0.0130(6) 0.024(4) Uiso 1 1 d .
H82 H 0.2873(11) -0.1027(8) -0.0376(7) 0.026(4) Uiso 1 1 d .
H83 H 0.1482(11) -0.0694(7) -0.0026(6) 0.020(4) Uiso 1 1 d .
H84 H 0.1047(9) -0.0153(7) 0.1314(6) 0.010(3) Uiso 1 1 d .
H85 H 0.0420(12) -0.1174(10) 0.1011(7) 0.038(5) Uiso 1 1 d .
H86 H 0.0184(11) -0.0842(8) 0.0466(7) 0.026(4) Uiso 1 1 d .
H87 H -0.0320(12) -0.0606(8) 0.0980(6) 0.027(4) Uiso 1 1 d .
H88 H 0.0672(10) 0.0378(7) 0.0280(7) 0.019(4) Uiso 1 1 d .
H89 H 0.0168(12) 0.0596(8) 0.0805(7) 0.030(5) Uiso 1 1 d .
H90 H 0.1217(12) 0.0783(8) 0.0712(7) 0.029(4) Uiso 1 1 d .
H91 H 0.4398(10) -0.0293(8) 0.1456(6) 0.021(4) Uiso 1 1 d .
H92 H 0.4917(13) 0.0385(10) 0.0753(7) 0.042(5) Uiso 1 1 d .
H93 H 0.5761(11) 0.0008(7) 0.1023(6) 0.020(4) Uiso 1 1 d .
H94 H 0.5375(12) -0.0253(8) 0.0466(7) 0.031(5) Uiso 1 1 d .
H95 H 0.5554(13) -0.1113(9) 0.1428(7) 0.035(5) Uiso 1 1 d .
H96 H 0.4572(14) -0.1468(10) 0.1460(8) 0.047(6) Uiso 1 1 d .
H97 H 0.5054(13) -0.1404(9) 0.0907(8) 0.040(5) Uiso 1 1 d .
H98 H 0.2977(12) -0.1671(8) 0.1328(7) 0.028(4) Uiso 1 1 d .
H99 H 0.2260(11) -0.2165(9) 0.1575(6) 0.025(4) Uiso 1 1 d .
H100 H 0.1906(11) -0.1587(8) 0.1213(6) 0.022(4) Uiso 1 1 d .
H101 H 0.2830(11) -0.2105(9) 0.2446(7) 0.033(5) Uiso 1 1 d .
H102 H 0.2933(11) -0.1457(8) 0.2766(7) 0.025(4) Uiso 1 1 d .
H103 H 0.3588(12) -0.1556(8) 0.2294(7) 0.031(5) Uiso 1 1 d .
H104 H 0.1146(11) -0.1904(8) 0.2207(6) 0.025(4) Uiso 1 1 d .
H105 H 0.0840(12) -0.1212(8) 0.1967(7) 0.031(5) Uiso 1 1 d .
H106 H 0.1210(11) -0.1251(8) 0.2566(7) 0.026(4) Uiso 1 1 d .
H107 H 0.2465(12) -0.0323(9) 0.4057(8) 0.035(5) Uiso 1 1 d .
H108 H 0.3024(14) -0.0733(10) 0.3616(8) 0.045(6) Uiso 1 1 d .
H109 H 0.1916(13) -0.0559(9) 0.3550(7) 0.040(5) Uiso 1 1 d .
H110 H 0.4104(13) 0.0322(9) 0.3747(7) 0.042(5) Uiso 1 1 d .
H111 H 0.3361(11) 0.0610(8) 0.4135(7) 0.024(4) Uiso 1 1 d .
H112 H 0.3720(11) 0.1039(9) 0.3665(7) 0.031(5) Uiso 1 1 d .
H113 H 0.2017(12) 0.1211(9) 0.3311(7) 0.034(5) Uiso 1 1 d .
H114 H 0.1355(12) 0.0554(8) 0.3291(7) 0.030(4) Uiso 1 1 d .
H115 H 0.1784(12) 0.0820(9) 0.3839(8) 0.039(5) Uiso 1 1 d .
H116 H 0.4983(11) 0.2471(9) 0.3120(7) 0.029(4) Uiso 1 1 d .
H117 H 0.6347(11) 0.1912(8) 0.3247(6) 0.024(4) Uiso 1 1 d .
H118 H 0.6456(11) 0.0799(8) 0.2993(6) 0.025(4) Uiso 1 1 d .
H119 H 0.4732(10) -0.0116(7) 0.2317(6) 0.019(4) Uiso 1 1 d .
H120 H 0.5484(13) -0.0462(9) 0.3328(7) 0.037(5) Uiso 1 1 d .
H121 H 0.5164(13) -0.1007(10) 0.2889(7) 0.045(5) Uiso 1 1 d .
H122 H 0.4438(14) -0.0517(10) 0.3170(8) 0.046(6) Uiso 1 1 d .
H123 H 0.6144(13) -0.0638(10) 0.2163(7) 0.042(5) Uiso 1 1 d .
H124 H 0.6646(13) -0.0146(9) 0.2598(7) 0.035(5) Uiso 1 1 d .
H125 H 0.6275(13) 0.0129(10) 0.2038(8) 0.042(5) Uiso 1 1 d .
H126 H 0.2839(10) 0.1827(7) 0.2725(6) 0.012(3) Uiso 1 1 d .
H127 H 0.3061(11) 0.2042(8) 0.3658(7) 0.028(4) Uiso 1 1 d .
H128 H 0.2508(13) 0.2617(9) 0.3359(7) 0.037(5) Uiso 1 1 d .
H129 H 0.3548(12) 0.2736(8) 0.3487(7) 0.029(4) Uiso 1 1 d .
H130 H 0.3853(12) 0.2995(8) 0.2500(6) 0.027(4) Uiso 1 1 d .
H131 H 0.3464(10) 0.2509(8) 0.2048(6) 0.021(4) Uiso 1 1 d .
H132 H 0.2806(12) 0.2933(9) 0.2407(7) 0.035(5) Uiso 1 1 d .
H133 H 0.3872(10) 0.2354(8) -0.0448(6) 0.021(4) Uiso 1 1 d .
H134 H 0.6008(11) 0.2489(8) 0.0596(6) 0.025(4) Uiso 1 1 d .
H135 H 0.2312(10) 0.1619(7) 0.0454(6) 0.018(4) Uiso 1 1 d .
H136 H 0.2991(14) 0.0694(10) 0.0056(8) 0.051(6) Uiso 1 1 d .
H137 H 0.2062(14) 0.0895(9) -0.0287(8) 0.046(5) Uiso 1 1 d .
H138 H 0.3010(13) 0.1125(9) -0.0515(8) 0.040(5) Uiso 1 1 d .
H139 H 0.2297(14) 0.2303(10) -0.0547(9) 0.058(6) Uiso 1 1 d .
H140 H 0.1480(14) 0.2090(9) -0.0224(7) 0.040(5) Uiso 1 1 d .
H141 H 0.2093(15) 0.2684(11) -0.0005(9) 0.061(7) Uiso 1 1 d .
H142 H 0.5360(12) 0.2692(9) -0.0759(7) 0.036(5) Uiso 1 1 d .
H143 H 0.5630(14) 0.3848(10) -0.0690(8) 0.052(6) Uiso 1 1 d .
H144 H 0.5549(11) 0.3779(8) -0.0057(7) 0.026(4) Uiso 1 1 d .
H145 H 0.4645(15) 0.3653(10) -0.0425(8) 0.055(6) Uiso 1 1 d .
H146 H 0.6808(15) 0.2290(12) -0.0374(9) 0.062(7) Uiso 1 1 d .
H147 H 0.6882(13) 0.2990(9) -0.0679(8) 0.044(5) Uiso 1 1 d .
H148 H 0.6859(12) 0.2974(9) -0.0044(8) 0.035(5) Uiso 1 1 d .
H149 H 0.4911(11) 0.1700(8) 0.1705(6) 0.025(4) Uiso 1 1 d .
H150 H 0.6488(12) 0.1517(8) 0.1838(7) 0.032(5) Uiso 1 1 d .
H151 H 0.6126(12) 0.1118(9) 0.1317(7) 0.034(5) Uiso 1 1 d .
H152 H 0.6696(12) 0.1795(9) 0.1253(7) 0.033(5) Uiso 1 1 d .
H153 H 0.5934(12) 0.2882(8) 0.1507(7) 0.028(4) Uiso 1 1 d .
H154 H 0.5679(12) 0.2603(9) 0.2056(8) 0.039(5) Uiso 1 1 d .
H155 H 0.4927(12) 0.2929(9) 0.1673(7) 0.034(5) Uiso 1 1 d .
H156 H 0.1217(11) 0.0786(8) 0.2286(7) 0.025(4) Uiso 1 1 d .
H157 H 0.1532(11) 0.1480(8) 0.2089(6) 0.023(4) Uiso 1 1 d .
H158 H 0.1202(11) 0.0947(8) 0.1673(7) 0.024(4) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N6 Ti1 N2 99.33(4) . .
N6 Ti1 P39 108.11(3) . .
N2 Ti1 P39 103.79(3) . .
N6 Ti1 C55 118.20(5) . .
N2 Ti1 C55 113.19(5) . .
P39 Ti1 C55 112.57(4) . .
N6 Ti1 C5 32.03(4) . .
N2 Ti1 C5 85.91(4) . .
P39 Ti1 C5 139.93(3) . .
C55 Ti1 C5 98.11(5) . .
N6 Ti1 C4 60.78(4) . .
N2 Ti1 C4 60.24(4) . .
P39 Ti1 C4 155.43(3) . .
C55 Ti1 C4 91.59(5) . .
C5 Ti1 C4 31.46(4) . .
N6 Ti1 C3 82.56(4) . .
N2 Ti1 C3 28.58(4) . .
P39 Ti1 C3 131.34(3) . .
C55 Ti1 C3 101.88(4) . .
C5 Ti1 C3 60.48(4) . .
C4 Ti1 C3 31.94(4) . .
N6 Ti1 H157 108.5(4) . .
N2 Ti1 H157 136.3(4) . .
P39 Ti1 H157 98.8(4) . .
C55 Ti1 H157 23.3(4) . .
C5 Ti1 H157 100.1(4) . .
C4 Ti1 H157 105.5(4) . .
C3 Ti1 H157 123.3(4) . .
N6 Ti1 H158 141.0(4) . .
N2 Ti1 H158 97.4(4) . .
P39 Ti1 H158 101.6(4) . .
C55 Ti1 H158 23.7(4) . .
C5 Ti1 H158 115.8(4) . .
C4 Ti1 H158 99.1(4) . .
C3 Ti1 H158 96.4(4) . .
H157 Ti1 H158 41.0(6) . .
C40 P39 Ti1 176.03(5) . .
C3 N2 C7 125.52(11) . .
C3 N2 Ti1 103.57(8) . .
C7 N2 Ti1 129.00(8) . .
C5 N6 C27 125.46(11) . .
C5 N6 Ti1 98.08(8) . .
C27 N6 Ti1 134.94(8) . .
F1S C2S C3S 123.0(2) . .
F1S C2S C7S 115.7(2) . .
C3S C2S C7S 121.0(3) . .
N2 C3 C4 118.44(11) . .
N2 C3 C19 128.52(12) . .
C4 C3 C19 113.04(11) . .
N2 C3 Ti1 47.85(6) . .
C4 C3 Ti1 71.36(7) . .
C19 C3 Ti1 170.78(9) . .
C4S C3S C2S 119.8(2) . .
C4S C3S H1S 120.5(17) . .
C2S C3S H1S 119.7(17) . .
C5 C4 C3 134.85(12) . .
C5 C4 Ti1 72.23(8) . .
C3 C4 Ti1 76.69(7) . .
C5 C4 H80 112.6(9) . .
C3 C4 H80 111.8(9) . .
Ti1 C4 H80 144.2(9) . .
C3S C4S C5S 120.4(2) . .
C3S C4S H2S 120.7(13) . .
C5S C4S H2S 118.9(13) . .
N6 C5 C4 118.58(12) . .
N6 C5 C23 125.25(11) . .
C4 C5 C23 115.55(11) . .
N6 C5 Ti1 49.89(6) . .
C4 C5 Ti1 76.31(8) . .
C23 C5 Ti1 144.28(9) . .
C4S C5S C6S 119.2(2) . .
C4S C5S H3S 119.7(9) . .
C6S C5S H3S 120.7(9) . .
F13S C6S C7S 114.1(4) . .
F13S C6S C5S 124.9(4) . .
C7S C6S C5S 121.0(2) . .
C8 C7 C12 121.52(12) . .
C8 C7 N2 119.32(11) . .
C12 C7 N2 119.11(11) . .
F12S C7S C6S 124.5(5) . .
F12S C7S C2S 117.0(5) . .
C6S C7S C2S 118.5(2) . .
C9 C8 C7 118.04(12) . .
C9 C8 C16 118.80(12) . .
C7 C8 C16 123.16(12) . .
C10 C9 C8 121.40(13) . .
C10 C9 H81 119.2(9) . .
C8 C9 H81 119.4(9) . .
F8S C9S C10S 119.9(3) . .
F8S C9S C11S 119.8(3) . 3_565
C10S C9S C11S 120.3(2) . 3_565
C9 C10 C11 119.68(13) . .
C9 C10 H82 120.3(10) . .
C11 C10 H82 120.0(10) . .
C9S C10S C11S 118.9(3) . .
C9S C10S H4S 119(2) . .
C11S C10S H4S 122(2) . .
C10 C11 C12 121.38(13) . .
C10 C11 H83 118.7(9) . .
C12 C11 H83 119.9(9) . .
C9S C11S C10S 120.9(3) 3_565 .
C9S C11S H11S 119.6 3_565 .
C10S C11S H11S 119.6 . .
C11 C12 C7 117.81(12) . .
C11 C12 C13 118.48(12) . .
C7 C12 C13 123.69(12) . .
C12 C13 C15 109.34(12) . .
C12 C13 C14 112.76(12) . .
C15 C13 C14 110.17(12) . .
C12 C13 H84 110.6(8) . .
C15 C13 H84 107.6(8) . .
C14 C13 H84 106.1(8) . .
C13 C14 H85 112.2(11) . .
C13 C14 H86 111.0(10) . .
H85 C14 H86 108.1(14) . .
C13 C14 H87 110.7(9) . .
H85 C14 H87 107.4(14) . .
H86 C14 H87 107.2(13) . .
C13 C15 H88 111.5(9) . .
C13 C15 H89 111.1(10) . .
H88 C15 H89 108.7(13) . .
C13 C15 H90 112.2(10) . .
H88 C15 H90 105.4(13) . .
H89 C15 H90 107.5(14) . .
C8 C16 C17 110.80(12) . .
C8 C16 C18 111.35(12) . .
C17 C16 C18 110.39(13) . .
C8 C16 H91 107.7(9) . .
C17 C16 H91 108.7(9) . .
C18 C16 H91 107.8(9) . .
C16 C17 H92 110.0(11) . .
C16 C17 H93 110.1(9) . .
H92 C17 H93 109.0(14) . .
C16 C17 H94 111.5(10) . .
H92 C17 H94 110.2(15) . .
H93 C17 H94 106.0(13) . .
C16 C18 H95 109.9(10) . .
C16 C18 H96 112.9(11) . .
H95 C18 H96 107.0(15) . .
C16 C18 H97 110.0(11) . .
H95 C18 H97 111.0(15) . .
H96 C18 H97 106.1(15) . .
C20 C19 C21 106.44(12) . .
C20 C19 C22 107.65(11) . .
C21 C19 C22 109.76(12) . .
C20 C19 C3 117.24(11) . .
C21 C19 C3 105.90(11) . .
C22 C19 C3 109.66(11) . .
C19 C20 H98 113.4(10) . .
C19 C20 H99 105.6(10) . .
H98 C20 H99 107.2(13) . .
C19 C20 H100 114.1(9) . .
H98 C20 H100 109.4(13) . .
H99 C20 H100 106.7(13) . .
C19 C21 H101 109.4(10) . .
C19 C21 H102 114.5(10) . .
H101 C21 H102 106.2(14) . .
C19 C21 H103 110.1(10) . .
H101 C21 H103 110.8(14) . .
H102 C21 H103 105.7(14) . .
C19 C22 H104 107.9(9) . .
C19 C22 H105 110.3(10) . .
H104 C22 H105 106.0(13) . .
C19 C22 H106 111.4(10) . .
H104 C22 H106 110.1(13) . .
H105 C22 H106 110.9(14) . .
C25 C23 C26 108.85(12) . .
C25 C23 C24 106.01(12) . .
C26 C23 C24 108.25(14) . .
C25 C23 C5 115.14(12) . .
C26 C23 C5 106.61(11) . .
C24 C23 C5 111.80(12) . .
C23 C24 H107 108.9(11) . .
C23 C24 H108 112.9(11) . .
H107 C24 H108 107.2(15) . .
C23 C24 H109 112.8(11) . .
H107 C24 H109 105.8(15) . .
H108 C24 H109 108.9(15) . .
C23 C25 H110 112.4(11) . .
C23 C25 H111 109.3(10) . .
H110 C25 H111 107.6(14) . .
C23 C25 H112 114.2(10) . .
H110 C25 H112 106.0(15) . .
H111 C25 H112 107.1(14) . .
C23 C26 H113 111.9(10) . .
C23 C26 H114 110.9(10) . .
H113 C26 H114 108.4(14) . .
C23 C26 H115 108.7(11) . .
H113 C26 H115 107.5(15) . .
H114 C26 H115 109.3(14) . .
C28 C27 C32 121.30(12) . .
C28 C27 N6 120.73(11) . .
C32 C27 N6 117.90(11) . .
C29 C28 C27 117.79(12) . .
C29 C28 C36 118.14(12) . .
C27 C28 C36 123.99(12) . .
C30 C29 C28 121.80(13) . .
C30 C29 H116 119.2(10) . .
C28 C29 H116 119.0(10) . .
C31 C30 C29 119.64(13) . .
C31 C30 H117 121.0(10) . .
C29 C30 H117 119.3(10) . .
C30 C31 C32 121.41(14) . .
C30 C31 H118 118.7(10) . .
C32 C31 H118 119.9(10) . .
C31 C32 C27 117.97(13) . .
C31 C32 C33 120.00(12) . .
C27 C32 C33 122.02(12) . .
C32 C33 C34 113.15(13) . .
C32 C33 C35 111.92(13) . .
C34 C33 C35 109.10(13) . .
C32 C33 H119 105.8(9) . .
C34 C33 H119 107.2(9) . .
C35 C33 H119 109.4(9) . .
C33 C34 H120 111.1(11) . .
C33 C34 H121 108.6(11) . .
H120 C34 H121 109.1(15) . .
C33 C34 H122 111.5(11) . .
H120 C34 H122 108.1(16) . .
H121 C34 H122 108.4(16) . .
C33 C35 H123 109.5(11) . .
C33 C35 H124 110.1(10) . .
H123 C35 H124 108.9(14) . .
C33 C35 H125 112.3(11) . .
H123 C35 H125 108.1(16) . .
H124 C35 H125 107.8(15) . .
C28 C36 C38 112.62(12) . .
C28 C36 C37 111.30(12) . .
C38 C36 C37 109.14(12) . .
C28 C36 H126 109.2(9) . .
C38 C36 H126 107.7(9) . .
C37 C36 H126 106.6(9) . .
C36 C37 H127 111.3(9) . .
C36 C37 H128 109.9(11) . .
H127 C37 H128 108.4(14) . .
C36 C37 H129 110.6(10) . .
H127 C37 H129 109.3(13) . .
H128 C37 H129 107.2(14) . .
C36 C38 H130 111.2(9) . .
C36 C38 H131 112.2(9) . .
H130 C38 H131 107.8(13) . .
C36 C38 H132 112.2(11) . .
H130 C38 H132 104.6(14) . .
H131 C38 H132 108.5(14) . .
C45 C40 C41 119.65(12) . .
C45 C40 P39 120.02(10) . .
C41 C40 P39 120.32(10) . .
C42 C41 C40 118.55(12) . .
C42 C41 C46 119.85(12) . .
C40 C41 C46 121.57(12) . .
C41 C42 C43 122.73(13) . .
C41 C42 H133 118.4(9) . .
C43 C42 H133 118.8(9) . .
C44 C43 C42 117.65(13) . .
C44 C43 C49 122.27(13) . .
C42 C43 C49 120.02(13) . .
C43 C44 C45 122.42(13) . .
C43 C44 H134 118.4(10) . .
C45 C44 H134 119.1(10) . .
C44 C45 C40 118.97(12) . .
C44 C45 C52 118.08(12) . .
C40 C45 C52 122.84(12) . .
C41 C46 C47 110.00(12) . .
C41 C46 C48 113.00(13) . .
C47 C46 C48 111.06(15) . .
C41 C46 H135 108.5(9) . .
C47 C46 H135 106.6(9) . .
C48 C46 H135 107.5(9) . .
C46 C47 H136 108.8(11) . .
C46 C47 H137 112.5(11) . .
H136 C47 H137 107.5(16) . .
C46 C47 H138 109.8(11) . .
H136 C47 H138 110.9(16) . .
H137 C47 H138 107.2(15) . .
C46 C48 H139 113.6(13) . .
C46 C48 H140 108.4(11) . .
H139 C48 H140 103.7(16) . .
C46 C48 H141 113.9(13) . .
H139 C48 H141 107.6(18) . .
H140 C48 H141 109.2(17) . .
C51 C49 C43 114.11(14) . .
C51 C49 C50 110.49(15) . .
C43 C49 C50 109.88(14) . .
C51 C49 H142 109.3(11) . .
C43 C49 H142 106.5(11) . .
C50 C49 H142 106.1(11) . .
C49 C50 H143 111.2(11) . .
C49 C50 H144 108.8(10) . .
H143 C50 H144 104.9(15) . .
C49 C50 H145 111.8(12) . .
H143 C50 H145 109.8(16) . .
H144 C50 H145 110.1(16) . .
C49 C51 H146 113.7(12) . .
C49 C51 H147 108.8(11) . .
H146 C51 H147 108.5(17) . .
C49 C51 H148 111.9(10) . .
H146 C51 H148 106.4(16) . .
H147 C51 H148 107.3(15) . .
C45 C52 C54 108.90(13) . .
C45 C52 C53 112.96(12) . .
C54 C52 C53 110.98(12) . .
C45 C52 H149 109.3(9) . .
C54 C52 H149 108.1(9) . .
C53 C52 H149 106.5(9) . .
C52 C53 H150 109.9(10) . .
C52 C53 H151 109.3(10) . .
H150 C53 H151 110.4(14) . .
C52 C53 H152 109.5(10) . .
H150 C53 H152 106.9(14) . .
H151 C53 H152 110.8(14) . .
C52 C54 H153 110.9(10) . .
C52 C54 H154 108.9(12) . .
H153 C54 H154 108.9(15) . .
C52 C54 H155 112.8(10) . .
H153 C54 H155 103.8(14) . .
H154 C54 H155 111.4(15) . .
B56 C55 Ti1 175.44(10) . .
B56 C55 H156 108.3(10) . .
Ti1 C55 H156 74.0(10) . .
B56 C55 H157 113.5(9) . .
Ti1 C55 H157 68.8(9) . .
H156 C55 H157 108.7(13) . .
B56 C55 H158 109.1(9) . .
Ti1 C55 H158 66.3(9) . .
H156 C55 H158 108.4(13) . .
H157 C55 H158 108.7(13) . .
C62 C57 C58 112.57(12) . .
C62 C57 B56 120.36(12) . .
C58 C57 B56 127.07(12) . .
F63 C58 C59 114.28(12) . .
F63 C58 C57 121.49(12) . .
C59 C58 C57 124.22(13) . .
F64 C59 C60 120.05(13) . .
F64 C59 C58 119.96(14) . .
C60 C59 C58 119.98(14) . .
F65 C60 C59 120.34(14) . .
F65 C60 C61 120.94(14) . .
C59 C60 C61 118.72(13) . .
F66 C61 C60 120.07(13) . .
F66 C61 C62 120.58(14) . .
C60 C61 C62 119.35(14) . .
F67 C62 C61 115.03(13) . .
F67 C62 C57 119.80(12) . .
C61 C62 C57 125.09(14) . .
C69 C68 C73 112.44(13) . .
C69 C68 B56 120.26(12) . .
C73 C68 B56 127.25(13) . .
F74 C69 C70 115.38(13) . .
F74 C69 C68 119.44(12) . .
C70 C69 C68 125.16(14) . .
F75 C70 C71 119.51(14) . .
F75 C70 C69 121.11(14) . .
C71 C70 C69 119.35(14) . .
F76 C71 C70 120.78(15) . .
F76 C71 C72 120.72(15) . .
C70 C71 C72 118.48(14) . .
F77 C72 C73 120.48(15) . .
F77 C72 C71 119.57(14) . .
C73 C72 C71 119.94(14) . .
F78 C73 C72 114.62(13) . .
F78 C73 C68 120.77(13) . .
C72 C73 C68 124.59(14) . .
C80 C79 C84 112.80(13) . .
C80 C79 B56 127.24(12) . .
C84 C79 B56 119.96(12) . .
F85 C80 C81 114.61(13) . .
F85 C80 C79 120.76(13) . .
C81 C80 C79 124.62(13) . .
F86 C81 C82 119.60(14) . .
F86 C81 C80 120.78(14) . .
C82 C81 C80 119.62(14) . .
F87 C82 C83 120.34(14) . .
F87 C82 C81 121.04(15) . .
C83 C82 C81 118.62(14) . .
F88 C83 C82 119.18(13) . .
F88 C83 C84 121.22(13) . .
C82 C83 C84 119.59(13) . .
F89 C84 C83 116.28(12) . .
F89 C84 C79 118.95(12) . .
C83 C84 C79 124.71(13) . .
C79 B56 C68 106.31(11) . .
C79 B56 C57 112.57(11) . .
C68 B56 C57 110.91(11) . .
C79 B56 C55 112.73(11) . .
C68 B56 C55 108.80(11) . .
C57 B56 C55 105.54(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N6 1.9734(11) .
Ti1 N2 2.0417(11) .
Ti1 P39 2.1512(4) .
Ti1 C55 2.4050(13) .
Ti1 C5 2.5546(13) .
Ti1 C4 2.6064(14) .
Ti1 C3 2.6768(13) .
Ti1 H157 2.244(15) .
Ti1 H158 2.203(16) .
P39 C40 1.8076(13) .
F1S C2S 1.281(3) .
F8S C9S 1.295(3) .
F12S C7S 1.181(9) .
F13S C6S 1.161(5) .
F63 C58 1.3511(16) .
F64 C59 1.3400(17) .
F65 C60 1.3404(16) .
F66 C61 1.3464(17) .
F67 C62 1.3580(17) .
F74 C69 1.3595(16) .
F75 C70 1.3436(17) .
F76 C71 1.3389(17) .
F77 C72 1.3454(17) .
F78 C73 1.3546(17) .
F85 C80 1.3571(16) .
F86 C81 1.3438(18) .
F87 C82 1.3416(17) .
F88 C83 1.3473(16) .
F89 C84 1.3549(16) .
N2 C3 1.3172(16) .
N2 C7 1.4570(16) .
N6 C5 1.3683(17) .
N6 C27 1.4448(16) .
C2S C3S 1.377(3) .
C2S C7S 1.383(3) .
C3 C4 1.4553(18) .
C3 C19 1.5514(18) .
C3S C4S 1.361(3) .
C3S H1S 0.88(3) .
C4 C5 1.4000(18) .
C4 H80 0.916(15) .
C4S C5S 1.379(3) .
C4S H2S 0.95(2) .
C5 C23 1.5687(18) .
C5S C6S 1.386(3) .
C5S H3S 1.082(17) .
C6S C7S 1.371(3) .
C7 C8 1.4007(18) .
C7 C12 1.4064(18) .
C8 C9 1.3951(19) .
C8 C16 1.5174(18) .
C9 C10 1.380(2) .
C9 H81 0.962(16) .
C9S C10S 1.324(3) .
C9S C11S 1.338(4) 3_565
C10 C11 1.383(2) .
C10 H82 0.943(16) .
C10S C11S 1.390(4) .
C10S H4S 1.02(4) .
C11 C12 1.3963(19) .
C11 H83 0.949(16) .
C11S C9S 1.338(4) 3_565
C11S H11S 0.9500 .
C12 C13 1.5228(19) .
C13 C15 1.533(2) .
C13 C14 1.536(2) .
C13 H84 0.966(14) .
C14 H85 0.961(19) .
C14 H86 0.946(17) .
C14 H87 0.987(17) .
C15 H88 0.956(16) .
C15 H89 0.974(17) .
C15 H90 0.999(17) .
C16 C17 1.525(2) .
C16 C18 1.526(2) .
C16 H91 0.950(16) .
C17 H92 0.969(19) .
C17 H93 0.976(16) .
C17 H94 0.998(18) .
C18 H95 0.985(18) .
C18 H96 1.00(2) .
C18 H97 0.942(19) .
C19 C20 1.536(2) .
C19 C21 1.5394(19) .
C19 C22 1.5411(19) .
C20 H98 0.982(17) .
C20 H99 0.966(17) .
C20 H100 0.967(16) .
C21 H101 0.970(18) .
C21 H102 0.942(17) .
C21 H103 0.981(18) .
C22 H104 0.994(17) .
C22 H105 0.976(17) .
C22 H106 0.941(17) .
C23 C25 1.537(2) .
C23 C26 1.539(2) .
C23 C24 1.542(2) .
C24 H107 0.952(18) .
C24 H108 1.04(2) .
C24 H109 0.999(19) .
C25 H110 0.983(19) .
C25 H111 0.959(16) .
C25 H112 0.963(18) .
C26 H113 1.008(18) .
C26 H114 1.004(17) .
C26 H115 0.936(19) .
C27 C28 1.4065(18) .
C27 C32 1.4120(18) .
C28 C29 1.3949(19) .
C28 C36 1.5256(19) .
C29 C30 1.381(2) .
C29 H116 0.924(17) .
C30 C31 1.380(2) .
C30 H117 0.950(16) .
C31 C32 1.3966(19) .
C31 H118 0.951(17) .
C32 C33 1.524(2) .
C33 C34 1.526(2) .
C33 C35 1.530(2) .
C33 H119 0.953(15) .
C34 H120 0.966(19) .
C34 H121 1.01(2) .
C34 H122 0.97(2) .
C35 H123 0.998(19) .
C35 H124 1.006(19) .
C35 H125 0.96(2) .
C36 C38 1.526(2) .
C36 C37 1.537(2) .
C36 H126 0.934(14) .
C37 H127 1.004(17) .
C37 H128 0.952(18) .
C37 H129 0.985(17) .
C38 H130 0.991(17) .
C38 H131 0.973(16) .
C38 H132 0.958(18) .
C40 C45 1.4147(18) .
C40 C41 1.4201(18) .
C41 C42 1.3888(19) .
C41 C46 1.5178(19) .
C42 C43 1.398(2) .
C42 H133 0.959(16) .
C43 C44 1.387(2) .
C43 C49 1.521(2) .
C44 C45 1.3944(19) .
C44 H134 0.951(16) .
C45 C52 1.5156(19) .
C46 C47 1.523(2) .
C46 C48 1.528(2) .
C46 H135 0.964(15) .
C47 H136 1.05(2) .
C47 H137 0.98(2) .
C47 H138 0.965(19) .
C48 H139 0.96(2) .
C48 H140 0.948(19) .
C48 H141 0.99(2) .
C49 C51 1.514(2) .
C49 C50 1.523(3) .
C49 H142 0.954(18) .
C50 H143 1.01(2) .
C50 H144 0.988(17) .
C50 H145 0.98(2) .
C51 H146 1.00(2) .
C51 H147 0.97(2) .
C51 H148 0.993(19) .
C52 C54 1.530(2) .
C52 C53 1.529(2) .
C52 H149 0.995(16) .
C53 H150 0.996(18) .
C53 H151 0.961(18) .
C53 H152 0.984(18) .
C54 H153 0.951(17) .
C54 H154 0.923(19) .
C54 H155 0.991(18) .
C55 B56 1.665(2) .
C55 H156 0.951(17) .
C55 H157 0.952(16) .
C55 H158 0.966(16) .
C57 C62 1.392(2) .
C57 C58 1.3924(19) .
C57 B56 1.666(2) .
C58 C59 1.3882(19) .
C59 C60 1.374(2) .
C60 C61 1.373(2) .
C61 C62 1.385(2) .
C68 C69 1.390(2) .
C68 C73 1.393(2) .
C68 B56 1.662(2) .
C69 C70 1.381(2) .
C70 C71 1.375(2) .
C71 C72 1.379(2) .
C72 C73 1.376(2) .
C79 C80 1.386(2) .
C79 C84 1.3914(19) .
C79 B56 1.647(2) .
C80 C81 1.380(2) .
C81 C82 1.378(2) .
C82 C83 1.374(2) .
C83 C84 1.378(2) .
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_4
N6 Ti1 P39 C40 55.7(7) . .
N2 Ti1 P39 C40 -49.1(7) . .
C55 Ti1 P39 C40 -171.9(7) . .
C5 Ti1 P39 C40 51.1(7) . .
C4 Ti1 P39 C40 -3.0(7) . .
C3 Ti1 P39 C40 -40.4(7) . .
N6 Ti1 N2 C3 54.82(8) . .
P39 Ti1 N2 C3 166.21(7) . .
C55 Ti1 N2 C3 -71.44(9) . .
C5 Ti1 N2 C3 25.65(8) . .
C4 Ti1 N2 C3 6.42(7) . .
N6 Ti1 N2 C7 -140.51(10) . .
P39 Ti1 N2 C7 -29.11(11) . .
C55 Ti1 N2 C7 93.24(11) . .
C5 Ti1 N2 C7 -169.68(11) . .
C4 Ti1 N2 C7 171.10(12) . .
C3 Ti1 N2 C7 164.67(15) . .
N2 Ti1 N6 C5 -66.48(8) . .
P39 Ti1 N6 C5 -174.41(7) . .
C55 Ti1 N6 C5 56.27(9) . .
C4 Ti1 N6 C5 -18.42(7) . .
C3 Ti1 N6 C5 -43.26(8) . .
N2 Ti1 N6 C27 127.69(12) . .
P39 Ti1 N6 C27 19.75(13) . .
C55 Ti1 N6 C27 -109.57(12) . .
C5 Ti1 N6 C27 -165.83(17) . .
C4 Ti1 N6 C27 175.74(13) . .
C3 Ti1 N6 C27 150.91(12) . .
C7 N2 C3 C4 -176.79(11) . .
Ti1 N2 C3 C4 -11.41(13) . .
C7 N2 C3 C19 3.5(2) . .
Ti1 N2 C3 C19 168.87(11) . .
C7 N2 C3 Ti1 -165.38(15) . .
N6 Ti1 C3 N2 -125.57(9) . .
P39 Ti1 C3 N2 -17.95(9) . .
C55 Ti1 C3 N2 117.07(8) . .
C5 Ti1 C3 N2 -150.26(9) . .
C4 Ti1 C3 N2 -169.42(12) . .
N6 Ti1 C3 C4 43.85(7) . .
N2 Ti1 C3 C4 169.42(12) . .
P39 Ti1 C3 C4 151.47(6) . .
C55 Ti1 C3 C4 -73.51(8) . .
C5 Ti1 C3 C4 19.17(7) . .
N6 Ti1 C3 C19 163.9(6) . .
N2 Ti1 C3 C19 -70.5(6) . .
P39 Ti1 C3 C19 -88.5(6) . .
C55 Ti1 C3 C19 46.5(6) . .
C5 Ti1 C3 C19 139.2(6) . .
C4 Ti1 C3 C19 120.1(6) . .
F1S C2S C3S C4S -174.5(3) . .
C7S C2S C3S C4S 0.1(4) . .
N2 C3 C4 C5 -38.4(2) . .
C19 C3 C4 C5 141.33(15) . .
Ti1 C3 C4 C5 -47.33(15) . .
N2 C3 C4 Ti1 8.90(10) . .
C19 C3 C4 Ti1 -171.33(10) . .
N6 Ti1 C4 C5 18.73(7) . .
N2 Ti1 C4 C5 141.01(9) . .
P39 Ti1 C4 C5 87.21(10) . .
C55 Ti1 C4 C5 -103.02(8) . .
C3 Ti1 C4 C5 146.81(12) . .
N6 Ti1 C4 C3 -128.08(8) . .
N2 Ti1 C4 C3 -5.81(7) . .
P39 Ti1 C4 C3 -59.61(11) . .
C55 Ti1 C4 C3 110.17(8) . .
C5 Ti1 C4 C3 -146.81(12) . .
C2S C3S C4S C5S -0.8(4) . .
C27 N6 C5 C4 -156.49(12) . .
Ti1 N6 C5 C4 35.79(13) . .
C27 N6 C5 C23 32.93(19) . .
Ti1 N6 C5 C23 -134.79(11) . .
C27 N6 C5 Ti1 167.72(14) . .
C3 C4 C5 N6 21.3(2) . .
Ti1 C4 C5 N6 -27.41(10) . .
C3 C4 C5 C23 -167.22(14) . .
Ti1 C4 C5 C23 144.07(11) . .
C3 C4 C5 Ti1 48.71(15) . .
N2 Ti1 C5 N6 114.89(8) . .
P39 Ti1 C5 N6 8.26(10) . .
C55 Ti1 C5 N6 -132.24(8) . .
C4 Ti1 C5 N6 148.09(12) . .
C3 Ti1 C5 N6 128.66(9) . .
N6 Ti1 C5 C4 -148.09(12) . .
N2 Ti1 C5 C4 -33.20(8) . .
P39 Ti1 C5 C4 -139.83(7) . .
C55 Ti1 C5 C4 79.66(8) . .
C3 Ti1 C5 C4 -19.44(7) . .
N6 Ti1 C5 C23 96.96(17) . .
N2 Ti1 C5 C23 -148.15(15) . .
P39 Ti1 C5 C23 105.22(15) . .
C55 Ti1 C5 C23 -35.28(16) . .
C4 Ti1 C5 C23 -114.95(18) . .
C3 Ti1 C5 C23 -134.38(16) . .
C3S C4S C5S C6S 0.6(3) . .
C4S C5S C6S F13S -177.8(4) . .
C4S C5S C6S C7S 0.2(3) . .
C3 N2 C7 C8 -100.80(15) . .
Ti1 N2 C7 C8 97.60(13) . .
C3 N2 C7 C12 81.50(16) . .
Ti1 N2 C7 C12 -80.09(14) . .
F13S C6S C7S F12S -0.4(7) . .
C5S C6S C7S F12S -178.7(6) . .
F13S C6S C7S C2S 177.4(4) . .
C5S C6S C7S C2S -0.9(3) . .
F1S C2S C7S F12S -6.4(6) . .
C3S C2S C7S F12S 178.7(5) . .
F1S C2S C7S C6S 175.7(3) . .
C3S C2S C7S C6S 0.7(4) . .
C12 C7 C8 C9 -4.81(19) . .
N2 C7 C8 C9 177.56(11) . .
C12 C7 C8 C16 175.81(12) . .
N2 C7 C8 C16 -1.83(19) . .
C7 C8 C9 C10 2.4(2) . .
C16 C8 C9 C10 -178.14(13) . .
C8 C9 C10 C11 1.3(2) . .
F8S C9S C10S C11S 178.8(3) . .
C11S C9S C10S C11S 1.0(6) 3_565 .
C9 C10 C11 C12 -2.8(2) . .
C9S C10S C11S C9S -1.0(6) . 3_565
C10 C11 C12 C7 0.5(2) . .
C10 C11 C12 C13 178.80(13) . .
C8 C7 C12 C11 3.39(19) . .
N2 C7 C12 C11 -178.97(12) . .
C8 C7 C12 C13 -174.86(12) . .
N2 C7 C12 C13 2.78(19) . .
C11 C12 C13 C15 -70.95(16) . .
C7 C12 C13 C15 107.29(15) . .
C11 C12 C13 C14 51.97(17) . .
C7 C12 C13 C14 -129.79(14) . .
C9 C8 C16 C17 56.29(17) . .
C7 C8 C16 C17 -124.33(14) . .
C9 C8 C16 C18 -66.99(17) . .
C7 C8 C16 C18 112.39(15) . .
N2 C3 C19 C20 3.23(19) . .
C4 C3 C19 C20 -176.50(12) . .
Ti1 C3 C19 C20 66.5(6) . .
N2 C3 C19 C21 121.77(14) . .
C4 C3 C19 C21 -57.96(14) . .
Ti1 C3 C19 C21 -174.9(5) . .
N2 C3 C19 C22 -119.87(14) . .
C4 C3 C19 C22 60.40(14) . .
Ti1 C3 C19 C22 -56.6(6) . .
N6 C5 C23 C25 -34.02(19) . .
C4 C5 C23 C25 155.15(13) . .
Ti1 C5 C23 C25 -102.40(17) . .
N6 C5 C23 C26 86.80(16) . .
C4 C5 C23 C26 -84.03(14) . .
Ti1 C5 C23 C26 18.4(2) . .
N6 C5 C23 C24 -155.08(14) . .
C4 C5 C23 C24 34.09(18) . .
Ti1 C5 C23 C24 136.54(15) . .
C5 N6 C27 C28 -103.09(15) . .
Ti1 N6 C27 C28 59.60(17) . .
C5 N6 C27 C32 79.79(16) . .
Ti1 N6 C27 C32 -117.52(13) . .
C32 C27 C28 C29 -2.35(19) . .
N6 C27 C28 C29 -179.37(12) . .
C32 C27 C28 C36 -179.00(12) . .
N6 C27 C28 C36 4.0(2) . .
C27 C28 C29 C30 -0.4(2) . .
C36 C28 C29 C30 176.48(13) . .
C28 C29 C30 C31 1.9(2) . .
C29 C30 C31 C32 -0.7(2) . .
C30 C31 C32 C27 -1.9(2) . .
C30 C31 C32 C33 176.90(14) . .
C28 C27 C32 C31 3.5(2) . .
N6 C27 C32 C31 -179.45(12) . .
C28 C27 C32 C33 -175.31(13) . .
N6 C27 C32 C33 1.79(19) . .
C31 C32 C33 C34 88.71(17) . .
C27 C32 C33 C34 -92.56(17) . .
C31 C32 C33 C35 -35.05(19) . .
C27 C32 C33 C35 143.69(14) . .
C29 C28 C36 C38 66.28(16) . .
C27 C28 C36 C38 -117.08(15) . .
C29 C28 C36 C37 -56.65(17) . .
C27 C28 C36 C37 119.98(14) . .
Ti1 P39 C40 C45 -55.7(7) . .
Ti1 P39 C40 C41 123.6(6) . .
C45 C40 C41 C42 1.63(19) . .
P39 C40 C41 C42 -177.69(10) . .
C45 C40 C41 C46 179.53(12) . .
P39 C40 C41 C46 0.22(18) . .
C40 C41 C42 C43 -0.5(2) . .
C46 C41 C42 C43 -178.43(13) . .
C41 C42 C43 C44 -0.2(2) . .
C41 C42 C43 C49 -177.28(14) . .
C42 C43 C44 C45 -0.4(2) . .
C49 C43 C44 C45 176.70(14) . .
C43 C44 C45 C40 1.5(2) . .
C43 C44 C45 C52 -174.76(13) . .
C41 C40 C45 C44 -2.12(19) . .
P39 C40 C45 C44 177.20(10) . .
C41 C40 C45 C52 173.95(12) . .
P39 C40 C45 C52 -6.73(18) . .
C42 C41 C46 C47 80.61(17) . .
C40 C41 C46 C47 -97.27(16) . .
C42 C41 C46 C48 -44.13(19) . .
C40 C41 C46 C48 137.99(15) . .
C44 C43 C49 C51 30.0(2) . .
C42 C43 C49 C51 -153.01(16) . .
C44 C43 C49 C50 -94.73(19) . .
C42 C43 C49 C50 82.26(18) . .
C44 C45 C52 C54 63.35(17) . .
C40 C45 C52 C54 -112.76(15) . .
C44 C45 C52 C53 -60.43(17) . .
C40 C45 C52 C53 123.46(15) . .
N6 Ti1 C55 B56 -167.9(12) . .
N2 Ti1 C55 B56 -52.4(13) . .
P39 Ti1 C55 B56 64.9(13) . .
C5 Ti1 C55 B56 -141.4(13) . .
C4 Ti1 C55 B56 -110.5(13) . .
C3 Ti1 C55 B56 -80.0(13) . .
C62 C57 C58 F63 -176.62(12) . .
B56 C57 C58 F63 4.4(2) . .
C62 C57 C58 C59 3.2(2) . .
B56 C57 C58 C59 -175.84(13) . .
F63 C58 C59 F64 -1.95(19) . .
C57 C58 C59 F64 178.23(13) . .
F63 C58 C59 C60 177.15(12) . .
C57 C58 C59 C60 -2.7(2) . .
F64 C59 C60 F65 0.0(2) . .
C58 C59 C60 F65 -179.07(13) . .
F64 C59 C60 C61 179.36(13) . .
C58 C59 C60 C61 0.3(2) . .
F65 C60 C61 F66 0.0(2) . .
C59 C60 C61 F66 -179.28(13) . .
F65 C60 C61 C62 -179.46(13) . .
C59 C60 C61 C62 1.2(2) . .
F66 C61 C62 F67 -3.1(2) . .
C60 C61 C62 F67 176.35(13) . .
F66 C61 C62 C57 -179.99(13) . .
C60 C61 C62 C57 -0.5(2) . .
C58 C57 C62 F67 -178.32(12) . .
B56 C57 C62 F67 0.77(19) . .
C58 C57 C62 C61 -1.6(2) . .
B56 C57 C62 C61 177.48(13) . .
C73 C68 C69 F74 -176.49(12) . .
B56 C68 C69 F74 1.05(19) . .
C73 C68 C69 C70 1.8(2) . .
B56 C68 C69 C70 179.34(13) . .
F74 C69 C70 F75 0.4(2) . .
C68 C69 C70 F75 -177.96(13) . .
F74 C69 C70 C71 178.30(13) . .
C68 C69 C70 C71 0.0(2) . .
F75 C70 C71 F76 -1.7(2) . .
C69 C70 C71 F76 -179.66(13) . .
F75 C70 C71 C72 176.73(13) . .
C69 C70 C71 C72 -1.2(2) . .
F76 C71 C72 F77 0.4(2) . .
C70 C71 C72 F77 -178.02(14) . .
F76 C71 C72 C73 179.03(14) . .
C70 C71 C72 C73 0.6(2) . .
F77 C72 C73 F78 1.3(2) . .
C71 C72 C73 F78 -177.27(13) . .
F77 C72 C73 C68 180.00(14) . .
C71 C72 C73 C68 1.4(2) . .
C69 C68 C73 F78 176.13(12) . .
B56 C68 C73 F78 -1.2(2) . .
C69 C68 C73 C72 -2.5(2) . .
B56 C68 C73 C72 -179.81(14) . .
C84 C79 C80 F85 179.28(13) . .
B56 C79 C80 F85 -1.4(2) . .
C84 C79 C80 C81 -1.7(2) . .
B56 C79 C80 C81 177.67(15) . .
F85 C80 C81 F86 0.0(3) . .
C79 C80 C81 F86 -179.09(16) . .
F85 C80 C81 C82 179.34(16) . .
C79 C80 C81 C82 0.3(3) . .
F86 C81 C82 F87 0.4(3) . .
C80 C81 C82 F87 -178.92(16) . .
F86 C81 C82 C83 179.85(16) . .
C80 C81 C82 C83 0.5(3) . .
F87 C82 C83 F88 0.8(2) . .
C81 C82 C83 F88 -178.60(15) . .
F87 C82 C83 C84 179.75(15) . .
C81 C82 C83 C84 0.3(2) . .
F88 C83 C84 F89 -0.1(2) . .
C82 C83 C84 F89 -178.98(14) . .
F88 C83 C84 C79 176.88(13) . .
C82 C83 C84 C79 -2.0(2) . .
C80 C79 C84 F89 179.46(12) . .
B56 C79 C84 F89 0.05(19) . .
C80 C79 C84 C83 2.6(2) . .
B56 C79 C84 C83 -176.83(13) . .
C80 C79 B56 C68 122.94(15) . .
C84 C79 B56 C68 -57.74(16) . .
C80 C79 B56 C57 -115.43(16) . .
C84 C79 B56 C57 63.89(16) . .
C80 C79 B56 C55 3.8(2) . .
C84 C79 B56 C55 -176.85(12) . .
C69 C68 B56 C79 -67.94(15) . .
C73 C68 B56 C79 109.21(15) . .
C69 C68 B56 C57 169.38(12) . .
C73 C68 B56 C57 -13.47(19) . .
C69 C68 B56 C55 53.72(16) . .
C73 C68 B56 C55 -129.13(14) . .
C62 C57 B56 C79 -177.32(12) . .
C58 C57 B56 C79 1.63(19) . .
C62 C57 B56 C68 -58.35(16) . .
C58 C57 B56 C68 120.60(14) . .
C62 C57 B56 C55 59.31(16) . .
C58 C57 B56 C55 -121.74(14) . .
Ti1 C55 B56 C79 -63.7(13) . .
Ti1 C55 B56 C68 179(100) . .
Ti1 C55 B56 C57 59.6(13) . .
