#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:22:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179840 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/36/7013674.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_7013674
loop_
_publ_author_name
'Basuli, Falguni'
'Watson, Lori A.'
'Huffman, John C.'
'Mindiola, Daniel J.'
_publ_section_title
;
 Phosphaazaallene and phosphinylimide complexes stemming from a
 terminal and four-coordinate titanium phosphinideneElectronic
 supplementary information (ESI) available: Complete experimental,
 spectroscopic, analytical, and crystallographic details for 2 and 3,
 as well as DFT computational details for the model complex of 1,
 namely (Nacnac*)Ti?PMes(Me). See
 http://www.rsc.org/suppdata/dt/b3/b311748k/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4228
_journal_paper_doi               10.1039/b311748k
_journal_year                    2003
_chemical_formula_sum            'C77 H132 N5 P Ti'
_chemical_formula_weight         1206.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.400(5)
_cell_angle_beta                 92.806(6)
_cell_angle_gamma                91.863(6)
_cell_formula_units_Z            2
_cell_length_a                   12.297(2)
_cell_length_b                   13.182(3)
_cell_length_c                   24.843(5)
_cell_measurement_reflns_used    957
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.44
_cell_volume                     3908.7(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      127(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1163
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47023
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red/purple
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         13721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1473P)²+3.7128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2567
_reflns_number_gt                9219
_reflns_number_total             13721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311748k.txt
_cod_data_source_block           03118
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3908.8(13)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7013674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.07105(5) -0.00590(5) -0.22248(3) 0.0217(2) Uani 1 1 d . . .
C2 C 0.8909(3) -0.0035(3) -0.22713(16) 0.0272(9) Uani 1 1 d . . .
N3 N 0.7980(3) -0.0042(3) -0.23572(14) 0.0307(8) Uani 1 1 d . . .
C4 C 0.6818(3) 0.0066(3) -0.24719(19) 0.0363(10) Uani 1 1 d . . .
C5 C 0.6279(4) 0.0260(5) -0.1918(2) 0.0621(16) Uani 1 1 d . . .
H5A H 0.6376 -0.0340 -0.1753 0.093 Uiso 1 1 calc R . .
H5B H 0.5499 0.0356 -0.1979 0.093 Uiso 1 1 calc R . .
H5C H 0.6617 0.0889 -0.1668 0.093 Uiso 1 1 calc R . .
C6 C 0.6714(4) 0.1007(5) -0.2724(3) 0.0600(15) Uani 1 1 d . . .
H6A H 0.7003 0.1635 -0.2455 0.090 Uiso 1 1 calc R . .
H6B H 0.5945 0.1087 -0.2821 0.090 Uiso 1 1 calc R . .
H6C H 0.7128 0.0905 -0.3058 0.090 Uiso 1 1 calc R . .
C7 C 0.6371(4) -0.0925(4) -0.2875(2) 0.0525(13) Uani 1 1 d . . .
H7A H 0.6729 -0.1006 -0.3225 0.079 Uiso 1 1 calc R . .
H7B H 0.5584 -0.0882 -0.2942 0.079 Uiso 1 1 calc R . .
H7C H 0.6512 -0.1527 -0.2717 0.079 Uiso 1 1 calc R . .
N8 N 1.0638(3) 0.0013(2) -0.30375(13) 0.0244(7) Uani 1 1 d . . .
C9 C 1.0094(3) 0.0757(3) -0.32428(16) 0.0275(9) Uani 1 1 d . . .
C10 C 0.9782(4) 0.0643(3) -0.37927(17) 0.0338(10) Uani 1 1 d . . .
H10 H 0.9897 -0.0016 -0.4031 0.041 Uiso 1 1 calc R . .
C11 C 0.9300(4) 0.1411(3) -0.40495(18) 0.0361(10) Uani 1 1 d . . .
N12 N 0.8920(3) 0.2261(3) -0.37621(16) 0.0410(9) Uani 1 1 d . . .
C13 C 0.8577(4) 0.3053(3) -0.40235(18) 0.0384(11) Uani 1 1 d . . .
C14 C 0.7465(4) 0.3210(4) -0.4073(2) 0.0449(12) Uani 1 1 d . . .
C15 C 0.7129(4) 0.4040(4) -0.4289(2) 0.0472(12) Uani 1 1 d . . .
H15 H 0.6376 0.4175 -0.4313 0.057 Uiso 1 1 calc R . .
C16 C 0.7893(4) 0.4677(3) -0.4472(2) 0.0425(11) Uani 1 1 d . . .
H16 H 0.7654 0.5211 -0.4643 0.051 Uiso 1 1 calc R . .
C17 C 0.8966(4) 0.4531(3) -0.4406(2) 0.0411(11) Uani 1 1 d . . .
H17 H 0.9475 0.4984 -0.4520 0.049 Uiso 1 1 calc R . .
C18 C 0.9351(4) 0.3732(3) -0.41735(18) 0.0370(10) Uani 1 1 d . . .
C19 C 1.0557(4) 0.3624(4) -0.4062(2) 0.0479(12) Uani 1 1 d . . .
H19 H 1.0678 0.2878 -0.4060 0.058 Uiso 1 1 calc R . .
C20 C 1.1263(6) 0.3923(7) -0.4493(3) 0.087(2) Uani 1 1 d . . .
H20A H 1.1068 0.3461 -0.4857 0.131 Uiso 1 1 calc R . .
H20B H 1.2032 0.3855 -0.4391 0.131 Uiso 1 1 calc R . .
H20C H 1.1141 0.4648 -0.4508 0.131 Uiso 1 1 calc R . .
C21 C 1.0936(5) 0.4295(5) -0.3495(3) 0.0667(16) Uani 1 1 d . . .
H21A H 1.0916 0.5034 -0.3503 0.100 Uiso 1 1 calc R . .
H21B H 1.1683 0.4131 -0.3401 0.100 Uiso 1 1 calc R . .
H21C H 1.0453 0.4153 -0.3216 0.100 Uiso 1 1 calc R . .
C22 C 0.6645(4) 0.2497(4) -0.3868(3) 0.0554(14) Uani 1 1 d . . .
H22 H 0.6996 0.2325 -0.3530 0.067 Uiso 1 1 calc R . .
C23 C 0.5584(5) 0.3018(6) -0.3697(3) 0.0759(19) Uani 1 1 d . . .
H23A H 0.5749 0.3719 -0.3463 0.114 Uiso 1 1 calc R . .
H23B H 0.5176 0.2600 -0.3489 0.114 Uiso 1 1 calc R . .
H23C H 0.5145 0.3069 -0.4029 0.114 Uiso 1 1 calc R . .
C24 C 0.6428(5) 0.1464(5) -0.4302(3) 0.0724(18) Uani 1 1 d . . .
H24A H 0.6109 0.1605 -0.4645 0.109 Uiso 1 1 calc R . .
H24B H 0.5922 0.1012 -0.4161 0.109 Uiso 1 1 calc R . .
H24C H 0.7116 0.1117 -0.4377 0.109 Uiso 1 1 calc R . .
C25 C 0.9294(5) 0.1160(4) -0.46766(19) 0.0468(12) Uani 1 1 d . . .
H25A H 0.8838 0.1648 -0.4818 0.070 Uiso 1 1 calc R . .
H25B H 0.9000 0.0444 -0.4827 0.070 Uiso 1 1 calc R . .
H25C H 1.0040 0.1224 -0.4791 0.070 Uiso 1 1 calc R . .
C26 C 0.9898(4) 0.1736(3) -0.28199(17) 0.0306(9) Uani 1 1 d . . .
H26A H 1.0248 0.2335 -0.2925 0.046 Uiso 1 1 calc R . .
H26B H 1.0206 0.1684 -0.2456 0.046 Uiso 1 1 calc R . .
H26C H 0.9113 0.1831 -0.2802 0.046 Uiso 1 1 calc R . .
C27 C 1.1078(3) -0.0814(3) -0.34497(16) 0.0255(8) Uani 1 1 d . . .
C28 C 1.0541(3) -0.1797(3) -0.36201(16) 0.0290(9) Uani 1 1 d . . .
C29 C 1.1032(4) -0.2580(3) -0.40014(18) 0.0345(10) Uani 1 1 d . . .
H29 H 1.0684 -0.3255 -0.4112 0.041 Uiso 1 1 calc R . .
C30 C 1.1998(4) -0.2394(3) -0.42180(18) 0.0376(10) Uani 1 1 d . . .
H30 H 1.2322 -0.2937 -0.4472 0.045 Uiso 1 1 calc R . .
C31 C 1.2505(4) -0.1398(3) -0.40617(18) 0.0362(10) Uani 1 1 d . . .
H31 H 1.3168 -0.1267 -0.4220 0.043 Uiso 1 1 calc R . .
C32 C 1.2066(3) -0.0594(3) -0.36823(17) 0.0289(9) Uani 1 1 d . . .
C33 C 1.2617(3) 0.0491(3) -0.35482(19) 0.0351(10) Uani 1 1 d . . .
H33 H 1.2188 0.0953 -0.3265 0.042 Uiso 1 1 calc R . .
C34 C 1.2606(5) 0.0944(4) -0.4064(2) 0.0528(13) Uani 1 1 d . . .
H34A H 1.3022 0.0505 -0.4348 0.079 Uiso 1 1 calc R . .
H34B H 1.2938 0.1653 -0.3965 0.079 Uiso 1 1 calc R . .
H34C H 1.1853 0.0963 -0.4208 0.079 Uiso 1 1 calc R . .
C35 C 1.3779(4) 0.0500(4) -0.3302(2) 0.0401(11) Uani 1 1 d . . .
H35A H 1.3776 0.0201 -0.2976 0.060 Uiso 1 1 calc R . .
H35B H 1.4081 0.1220 -0.3193 0.060 Uiso 1 1 calc R . .
H35C H 1.4228 0.0085 -0.3580 0.060 Uiso 1 1 calc R . .
C36 C 0.9406(4) -0.2018(3) -0.3443(2) 0.0444(12) Uani 1 1 d . . .
H36 H 0.9223 -0.1408 -0.3144 0.053 Uiso 1 1 calc R . .
C37 C 0.8571(4) -0.2111(5) -0.3924(3) 0.0657(17) Uani 1 1 d . . .
H37A H 0.8735 -0.2700 -0.4226 0.098 Uiso 1 1 calc R . .
H37B H 0.8596 -0.1466 -0.4056 0.098 Uiso 1 1 calc R . .
H37C H 0.7841 -0.2227 -0.3801 0.098 Uiso 1 1 calc R . .
C38 C 0.9307(5) -0.2984(4) -0.3216(2) 0.0565(14) Uani 1 1 d . . .
H38A H 0.8591 -0.3022 -0.3063 0.085 Uiso 1 1 calc R . .
H38B H 0.9880 -0.2952 -0.2924 0.085 Uiso 1 1 calc R . .
H38C H 0.9385 -0.3605 -0.3515 0.085 Uiso 1 1 calc R . .
N40 N 1.1515(3) -0.1342(2) -0.21380(13) 0.0271(7) Uani 1 1 d . . .
C41 C 1.0601(3) -0.1411(3) -0.19328(16) 0.0271(9) Uani 1 1 d . . .
C42 C 1.0126(4) -0.2247(3) -0.16732(18) 0.0356(10) Uani 1 1 d . . .
H42A H 1.0706 -0.2727 -0.1624 0.043 Uiso 1 1 calc R . .
H42B H 0.9549 -0.2657 -0.1932 0.043 Uiso 1 1 calc R . .
C43 C 0.9641(4) -0.1824(3) -0.11093(18) 0.0384(11) Uani 1 1 d . . .
C44 C 0.8714(5) -0.1116(5) -0.1159(2) 0.0578(15) Uani 1 1 d . . .
H44A H 0.8366 -0.0931 -0.0805 0.087 Uiso 1 1 calc R . .
H44B H 0.8178 -0.1479 -0.1450 0.087 Uiso 1 1 calc R . .
H44C H 0.9000 -0.0481 -0.1253 0.087 Uiso 1 1 calc R . .
C45 C 1.0536(5) -0.1237(4) -0.0693(2) 0.0515(13) Uani 1 1 d . . .
H45A H 1.0812 -0.0629 -0.0818 0.077 Uiso 1 1 calc R . .
H45B H 1.1132 -0.1701 -0.0666 0.077 Uiso 1 1 calc R . .
H45C H 1.0236 -0.1004 -0.0329 0.077 Uiso 1 1 calc R . .
C47 C 1.2496(3) -0.2005(3) -0.21783(18) 0.0331(9) Uani 1 1 d . . .
C48 C 1.3319(3) -0.1536(3) -0.25014(19) 0.0350(10) Uani 1 1 d . . .
H48A H 1.3006 -0.1565 -0.2875 0.053 Uiso 1 1 calc R . .
H48B H 1.3982 -0.1934 -0.2526 0.053 Uiso 1 1 calc R . .
H48C H 1.3500 -0.0808 -0.2311 0.053 Uiso 1 1 calc R . .
C49 C 1.2175(4) -0.3122(3) -0.2498(2) 0.0414(11) Uani 1 1 d . . .
H49A H 1.1610 -0.3415 -0.2305 0.062 Uiso 1 1 calc R . .
H49B H 1.2815 -0.3550 -0.2520 0.062 Uiso 1 1 calc R . .
H49C H 1.1893 -0.3116 -0.2873 0.062 Uiso 1 1 calc R . .
C50 C 1.2962(4) -0.1964(4) -0.1596(2) 0.0460(12) Uani 1 1 d . . .
H50A H 1.3119 -0.1235 -0.1399 0.069 Uiso 1 1 calc R . .
H50B H 1.3637 -0.2344 -0.1616 0.069 Uiso 1 1 calc R . .
H50C H 1.2432 -0.2286 -0.1397 0.069 Uiso 1 1 calc R . .
N51 N 1.0752(3) 0.1205(2) -0.16148(13) 0.0243(7) Uani 1 1 d . . .
C52 C 1.1776(3) 0.1029(3) -0.17016(15) 0.0247(8) Uani 1 1 d . . .
P53 P 1.31516(8) 0.12350(8) -0.16275(4) 0.0255(3) Uani 1 1 d . . .
C54 C 1.3426(3) 0.2532(3) -0.11032(16) 0.0239(8) Uani 1 1 d . . .
C55 C 1.3515(3) 0.2564(3) -0.05247(16) 0.0258(8) Uani 1 1 d . . .
C56 C 1.3329(3) 0.3512(3) -0.01589(17) 0.0282(9) Uani 1 1 d . . .
H56 H 1.3332 0.3532 0.0226 0.034 Uiso 1 1 calc R . .
C57 C 1.3139(3) 0.4425(3) -0.03270(17) 0.0288(9) Uani 1 1 d . . .
C58 C 1.3273(3) 0.4405(3) -0.08775(18) 0.0302(9) Uani 1 1 d . . .
H58 H 1.3250 0.5041 -0.0995 0.036 Uiso 1 1 calc R . .
C59 C 1.3444(3) 0.3476(3) -0.12726(17) 0.0275(9) Uani 1 1 d . . .
C60 C 0.9201(4) -0.2782(4) -0.0909(2) 0.0484(12) Uani 1 1 d . . .
H60A H 0.9809 -0.3209 -0.0843 0.073 Uiso 1 1 calc R . .
H60B H 0.8683 -0.3200 -0.1193 0.073 Uiso 1 1 calc R . .
H60C H 0.8833 -0.2542 -0.0564 0.073 Uiso 1 1 calc R . .
C61 C 1.4691(4) 0.2959(4) -0.20573(18) 0.0377(10) Uani 1 1 d . . .
H61A H 1.4527 0.2211 -0.2099 0.057 Uiso 1 1 calc R . .
H61B H 1.5292 0.3191 -0.1778 0.057 Uiso 1 1 calc R . .
H61C H 1.4899 0.3086 -0.2413 0.057 Uiso 1 1 calc R . .
C62 C 1.2714(4) 0.3196(4) -0.22974(19) 0.0420(11) Uani 1 1 d . . .
H62A H 1.2904 0.3306 -0.2659 0.063 Uiso 1 1 calc R . .
H62B H 1.2075 0.3594 -0.2175 0.063 Uiso 1 1 calc R . .
H62C H 1.2547 0.2452 -0.2329 0.063 Uiso 1 1 calc R . .
C63 C 1.3962(5) 0.4718(4) -0.1889(2) 0.0493(13) Uani 1 1 d . . .
H63A H 1.4257 0.4737 -0.2245 0.074 Uiso 1 1 calc R . .
H63B H 1.4505 0.5024 -0.1588 0.074 Uiso 1 1 calc R . .
H63C H 1.3301 0.5119 -0.1842 0.074 Uiso 1 1 calc R . .
C64 C 1.2801(3) 0.5401(3) 0.00872(19) 0.0352(10) Uani 1 1 d . . .
C65 C 1.1716(4) 0.5135(4) 0.0307(3) 0.0605(16) Uani 1 1 d . . .
H65A H 1.1160 0.4953 0.0000 0.091 Uiso 1 1 calc R . .
H65B H 1.1494 0.5740 0.0583 0.091 Uiso 1 1 calc R . .
H65C H 1.1798 0.4542 0.0479 0.091 Uiso 1 1 calc R . .
C66 C 1.3665(5) 0.5742(4) 0.0562(2) 0.0544(14) Uani 1 1 d . . .
H66A H 1.3403 0.6322 0.0841 0.082 Uiso 1 1 calc R . .
H66B H 1.4337 0.5968 0.0419 0.082 Uiso 1 1 calc R . .
H66C H 1.3811 0.5155 0.0731 0.082 Uiso 1 1 calc R . .
C67 C 1.2627(5) 0.6329(4) -0.0186(2) 0.0577(14) Uani 1 1 d . . .
H67A H 1.2051 0.6135 -0.0483 0.087 Uiso 1 1 calc R . .
H67B H 1.3306 0.6505 -0.0341 0.087 Uiso 1 1 calc R . .
H67C H 1.2412 0.6933 0.0093 0.087 Uiso 1 1 calc R . .
C68 C 1.3876(3) 0.1633(3) -0.02799(17) 0.0310(9) Uani 1 1 d . . .
C69 C 1.2987(4) 0.0763(3) -0.03325(18) 0.0353(10) Uani 1 1 d . . .
H69A H 1.3294 0.0175 -0.0207 0.053 Uiso 1 1 calc R . .
H69B H 1.2716 0.0530 -0.0721 0.053 Uiso 1 1 calc R . .
H69C H 1.2386 0.1031 -0.0103 0.053 Uiso 1 1 calc R . .
C70 C 1.4894(4) 0.1178(3) -0.05723(18) 0.0351(10) Uani 1 1 d . . .
H70A H 1.5182 0.0646 -0.0393 0.053 Uiso 1 1 calc R . .
H70B H 1.5452 0.1738 -0.0545 0.053 Uiso 1 1 calc R . .
H70C H 1.4694 0.0862 -0.0963 0.053 Uiso 1 1 calc R . .
C71 C 1.4225(4) 0.1993(4) 0.03372(19) 0.0413(11) Uani 1 1 d . . .
H71A H 1.3585 0.2206 0.0549 0.062 Uiso 1 1 calc R . .
H71B H 1.4754 0.2585 0.0394 0.062 Uiso 1 1 calc R . .
H71C H 1.4559 0.1417 0.0464 0.062 Uiso 1 1 calc R . .
C72 C 1.0225(3) 0.2071(3) -0.12186(16) 0.0277(9) Uani 1 1 d . . .
C73 C 0.8994(3) 0.1915(3) -0.13112(19) 0.0352(10) Uani 1 1 d . . .
H73A H 0.8778 0.1943 -0.1692 0.053 Uiso 1 1 calc R . .
H73B H 0.8646 0.2469 -0.1052 0.053 Uiso 1 1 calc R . .
H73C H 0.8765 0.1235 -0.1249 0.053 Uiso 1 1 calc R . .
C74 C 1.0563(4) 0.2029(4) -0.06271(17) 0.0364(10) Uani 1 1 d . . .
H74A H 1.0349 0.1343 -0.0567 0.055 Uiso 1 1 calc R . .
H74B H 1.0202 0.2573 -0.0367 0.055 Uiso 1 1 calc R . .
H74C H 1.1355 0.2145 -0.0566 0.055 Uiso 1 1 calc R . .
C75 C 1.0587(3) 0.3117(3) -0.13281(19) 0.0337(10) Uani 1 1 d . . .
H75A H 1.1383 0.3201 -0.1284 0.051 Uiso 1 1 calc R . .
H75B H 1.0265 0.3682 -0.1064 0.051 Uiso 1 1 calc R . .
H75C H 1.0345 0.3140 -0.1707 0.051 Uiso 1 1 calc R . .
C76 C 1.5869(7) -0.1687(9) -0.4592(4) 0.116(3) Uani 1 1 d . . .
H76A H 1.5369 -0.1203 -0.4381 0.173 Uiso 1 1 calc R . .
H76B H 1.5925 -0.1549 -0.4961 0.173 Uiso 1 1 calc R . .
H76C H 1.6590 -0.1588 -0.4397 0.173 Uiso 1 1 calc R . .
C77 C 1.5450(9) -0.2771(8) -0.4648(4) 0.116(3) Uani 1 1 d . . .
H77A H 1.6017 -0.3248 -0.4809 0.139 Uiso 1 1 calc R . .
H77B H 1.4808 -0.2903 -0.4915 0.139 Uiso 1 1 calc R . .
C78 C 1.5127(6) -0.3045(6) -0.4123(3) 0.082(2) Uani 1 1 d . . .
H78A H 1.5789 -0.2995 -0.3874 0.099 Uiso 1 1 calc R . .
H86 H 1.4630 -0.2513 -0.3939 0.099 Uiso 1 1 calc R . .
C79 C 1.4589(7) -0.4084(6) -0.4182(4) 0.093(3) Uani 1 1 d . . .
H79A H 1.5085 -0.4619 -0.4363 0.112 Uiso 1 1 calc R . .
H79B H 1.3925 -0.4137 -0.4431 0.112 Uiso 1 1 calc R . .
C80 C 1.4270(9) -0.4333(8) -0.3641(5) 0.130(4) Uani 1 1 d . . .
H80A H 1.4928 -0.4408 -0.3418 0.195 Uiso 1 1 calc R . .
H80B H 1.3824 -0.4986 -0.3722 0.195 Uiso 1 1 calc R . .
H80C H 1.3851 -0.3765 -0.3436 0.195 Uiso 1 1 calc R . .
C81 C 1.8162(12) 0.4102(11) -0.2337(6) 0.174(5) Uiso 1 1 d . . .
H81A H 1.8951 0.4111 -0.2257 0.261 Uiso 1 1 calc R . .
H81B H 1.7935 0.3477 -0.2624 0.261 Uiso 1 1 calc R . .
H81C H 1.7785 0.4095 -0.1999 0.261 Uiso 1 1 calc R . .
C82 C 1.7917(15) 0.4933(14) -0.2510(8) 0.200(6) Uiso 1 1 d . . .
H82A H 1.7694 0.4714 -0.2910 0.240 Uiso 1 1 calc R . .
H82B H 1.8584 0.5391 -0.2472 0.240 Uiso 1 1 calc R . .
C83 C 1.7097(12) 0.5517(11) -0.2241(6) 0.154(4) Uiso 1 1 d . . .
H83A H 1.6437 0.5045 -0.2312 0.185 Uiso 1 1 calc R . .
H83B H 1.7301 0.5629 -0.1840 0.185 Uiso 1 1 calc R . .
C84 C 1.6758(12) 0.6452(11) -0.2310(6) 0.170(5) Uiso 1 1 d . . .
H84A H 1.6539 0.6366 -0.2707 0.204 Uiso 1 1 calc R . .
H84B H 1.7394 0.6954 -0.2225 0.204 Uiso 1 1 calc R . .
C85 C 1.5877(9) 0.6926(9) -0.1994(5) 0.129(3) Uiso 1 1 d . . .
H85A H 1.5186 0.6556 -0.2148 0.194 Uiso 1 1 calc R . .
H85B H 1.5847 0.7659 -0.2012 0.194 Uiso 1 1 calc R . .
H85C H 1.5998 0.6886 -0.1607 0.194 Uiso 1 1 calc R . .
C93 C 1.3678(4) 0.3567(3) -0.18735(18) 0.0333(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
_geom_angle_publ_flag
N51 Ti1 N40 120.78(14) . . ?
N51 Ti1 N8 122.17(13) . . ?
N40 Ti1 N8 109.53(13) . . ?
N51 Ti1 C52 37.56(14) . . ?
N40 Ti1 C52 96.28(14) . . ?
N8 Ti1 C52 115.55(14) . . ?
N51 Ti1 C41 111.68(15) . . ?
N40 Ti1 C41 35.85(14) . . ?
N8 Ti1 C41 125.90(14) . . ?
C52 Ti1 C41 109.67(15) . . ?
N51 Ti1 C2 88.90(14) . . ?
N40 Ti1 C2 122.35(14) . . ?
N8 Ti1 C2 86.97(14) . . ?
C52 Ti1 C2 126.39(15) . . ?
C41 Ti1 C2 89.31(15) . . ?
N3 C2 Ti1 172.5(3) . . ?
C2 N3 C4 173.8(4) . . ?
N3 C4 C7 108.3(4) . . ?
N3 C4 C6 107.1(4) . . ?
C7 C4 C6 111.2(4) . . ?
N3 C4 C5 107.3(4) . . ?
C7 C4 C5 112.6(4) . . ?
C6 C4 C5 110.2(4) . . ?
C9 N8 C27 115.6(3) . . ?
C9 N8 Ti1 124.3(2) . . ?
C27 N8 Ti1 119.8(2) . . ?
C10 C9 N8 123.7(4) . . ?
C10 C9 C26 121.4(4) . . ?
N8 C9 C26 114.8(3) . . ?
C9 C10 C11 127.3(4) . . ?
N12 C11 C10 122.2(4) . . ?
N12 C11 C25 122.7(4) . . ?
C10 C11 C25 115.0(4) . . ?
C11 N12 C13 120.4(4) . . ?
C14 C13 C18 121.1(4) . . ?
C14 C13 N12 118.4(4) . . ?
C18 C13 N12 120.2(4) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 C22 121.7(5) . . ?
C13 C14 C22 119.7(4) . . ?
C14 C15 C16 120.5(5) . . ?
C17 C16 C15 120.0(4) . . ?
C16 C17 C18 121.9(4) . . ?
C17 C18 C13 117.8(4) . . ?
C17 C18 C19 121.5(4) . . ?
C13 C18 C19 120.6(4) . . ?
C18 C19 C21 110.2(4) . . ?
C18 C19 C20 113.6(4) . . ?
C21 C19 C20 108.4(5) . . ?
C23 C22 C24 111.4(5) . . ?
C23 C22 C14 113.4(4) . . ?
C24 C22 C14 110.4(5) . . ?
C28 C27 C32 120.7(3) . . ?
C28 C27 N8 121.2(3) . . ?
C32 C27 N8 118.1(3) . . ?
C27 C28 C29 118.5(4) . . ?
C27 C28 C36 122.3(3) . . ?
C29 C28 C36 119.0(4) . . ?
C30 C29 C28 121.7(4) . . ?
C29 C30 C31 119.2(4) . . ?
C32 C31 C30 121.9(4) . . ?
C31 C32 C27 117.9(4) . . ?
C31 C32 C33 119.9(4) . . ?
C27 C32 C33 122.2(4) . . ?
C32 C33 C35 112.2(4) . . ?
C32 C33 C34 110.8(4) . . ?
C35 C33 C34 110.3(4) . . ?
C38 C36 C37 109.1(4) . . ?
C38 C36 C28 114.1(4) . . ?
C37 C36 C28 110.3(4) . . ?
C41 N40 C47 132.6(3) . . ?
C41 N40 Ti1 73.9(2) . . ?
C47 N40 Ti1 153.4(3) . . ?
N40 C41 C42 130.2(4) . . ?
N40 C41 Ti1 70.3(2) . . ?
C42 C41 Ti1 159.6(3) . . ?
C41 C42 C43 114.3(3) . . ?
C44 C43 C45 110.2(4) . . ?
C44 C43 C42 111.5(4) . . ?
C45 C43 C42 109.5(4) . . ?
C44 C43 C60 109.2(4) . . ?
C45 C43 C60 109.3(4) . . ?
C42 C43 C60 107.0(4) . . ?
N40 C47 C50 108.5(3) . . ?
N40 C47 C48 107.0(3) . . ?
C50 C47 C48 110.4(4) . . ?
N40 C47 C49 109.9(4) . . ?
C50 C47 C49 112.0(4) . . ?
C48 C47 C49 108.8(3) . . ?
C52 N51 C72 131.3(3) . . ?
C52 N51 Ti1 75.5(2) . . ?
C72 N51 Ti1 153.1(3) . . ?
N51 C52 P53 158.1(3) . . ?
N51 C52 Ti1 66.9(2) . . ?
P53 C52 Ti1 135.0(2) . . ?
C52 P53 C54 106.36(17) . . ?
C59 C54 C55 118.8(3) . . ?
C59 C54 P53 120.9(3) . . ?
C55 C54 P53 120.1(3) . . ?
C56 C55 C54 117.3(4) . . ?
C56 C55 C68 118.6(4) . . ?
C54 C55 C68 124.0(3) . . ?
C57 C56 C55 123.6(4) . . ?
C58 C57 C56 116.7(3) . . ?
C58 C57 C64 122.6(4) . . ?
C56 C57 C64 120.6(4) . . ?
C57 C58 C59 122.5(4) . . ?
C54 C59 C58 118.5(4) . . ?
C54 C59 C93 123.8(3) . . ?
C58 C59 C93 117.6(4) . . ?
C66 C64 C65 110.5(4) . . ?
C66 C64 C57 110.6(4) . . ?
C65 C64 C57 107.9(3) . . ?
C66 C64 C67 108.1(4) . . ?
C65 C64 C67 107.5(4) . . ?
C57 C64 C67 112.2(4) . . ?
C71 C68 C69 106.6(3) . . ?
C71 C68 C70 106.1(4) . . ?
C69 C68 C70 109.7(3) . . ?
C71 C68 C55 111.5(3) . . ?
C69 C68 C55 114.0(3) . . ?
C70 C68 C55 108.5(3) . . ?
N51 C72 C73 109.0(3) . . ?
N51 C72 C74 109.0(3) . . ?
C73 C72 C74 109.6(3) . . ?
N51 C72 C75 109.2(3) . . ?
C73 C72 C75 109.6(3) . . ?
C74 C72 C75 110.4(3) . . ?
C76 C77 C78 115.8(8) . . ?
C79 C78 C77 116.4(7) . . ?
C78 C79 C80 114.9(7) . . ?
C81 C82 C83 116.1(16) . . ?
C84 C83 C82 127.5(14) . . ?
C83 C84 C85 118.9(13) . . ?
C61 C93 C62 110.5(4) . . ?
C61 C93 C63 105.9(4) . . ?
C62 C93 C63 106.3(4) . . ?
C61 C93 C59 109.0(3) . . ?
C62 C93 C59 113.8(3) . . ?
C63 C93 C59 111.1(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 N51 1.973(3) . ?
Ti1 N40 2.036(3) . ?
Ti1 N8 2.041(3) . ?
Ti1 C52 2.077(4) . ?
Ti1 C41 2.078(4) . ?
Ti1 C2 2.214(4) . ?
C2 N3 1.151(5) . ?
N3 C4 1.462(6) . ?
C4 C7 1.518(7) . ?
C4 C6 1.519(7) . ?
C4 C5 1.527(7) . ?
N8 C9 1.382(5) . ?
N8 C27 1.450(5) . ?
C9 C10 1.373(6) . ?
C9 C26 1.498(5) . ?
C10 C11 1.445(6) . ?
C11 N12 1.295(6) . ?
C11 C25 1.515(6) . ?
N12 C13 1.416(6) . ?
C13 C14 1.393(7) . ?
C13 C18 1.408(7) . ?
C14 C15 1.392(7) . ?
C14 C22 1.539(7) . ?
C15 C16 1.400(7) . ?
C16 C17 1.347(7) . ?
C17 C18 1.397(6) . ?
C18 C19 1.513(7) . ?
C19 C21 1.521(8) . ?
C19 C20 1.524(8) . ?
C22 C23 1.527(8) . ?
C22 C24 1.535(9) . ?
C27 C28 1.399(6) . ?
C27 C32 1.421(6) . ?
C28 C29 1.404(6) . ?
C28 C36 1.523(6) . ?
C29 C30 1.366(6) . ?
C30 C31 1.396(6) . ?
C31 C32 1.388(6) . ?
C32 C33 1.520(6) . ?
C33 C35 1.526(6) . ?
C33 C34 1.533(7) . ?
C36 C38 1.511(7) . ?
C36 C37 1.517(8) . ?
N40 C41 1.267(5) . ?
N40 C47 1.506(5) . ?
C41 C42 1.514(6) . ?
C42 C43 1.540(6) . ?
C43 C44 1.514(7) . ?
C43 C45 1.530(7) . ?
C43 C60 1.551(6) . ?
C47 C50 1.519(6) . ?
C47 C48 1.523(6) . ?
C47 C49 1.531(6) . ?
N51 C52 1.308(5) . ?
N51 C72 1.510(5) . ?
C52 P53 1.698(4) . ?
P53 C54 1.903(4) . ?
C54 C59 1.403(6) . ?
C54 C55 1.427(6) . ?
C55 C56 1.398(5) . ?
C55 C68 1.558(6) . ?
C56 C57 1.385(6) . ?
C57 C58 1.380(6) . ?
C57 C64 1.532(5) . ?
C58 C59 1.409(6) . ?
C59 C93 1.565(6) . ?
C61 C93 1.534(6) . ?
C62 C93 1.535(7) . ?
C63 C93 1.555(6) . ?
C64 C66 1.524(7) . ?
C64 C65 1.526(6) . ?
C64 C67 1.546(7) . ?
C68 C71 1.531(6) . ?
C68 C69 1.536(6) . ?
C68 C70 1.546(6) . ?
C72 C73 1.519(6) . ?
C72 C74 1.521(6) . ?
C72 C75 1.523(6) . ?
C76 C77 1.477(12) . ?
C77 C78 1.499(11) . ?
C78 C79 1.474(11) . ?
C79 C80 1.521(12) . ?
C81 C82 1.305(17) . ?
C82 C83 1.390(18) . ?
C83 C84 1.359(15) . ?
C84 C85 1.443(15) . ?
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
N51 Ti1 C2 N3 134(3) . . . . ?
N40 Ti1 C2 N3 -99(3) . . . . ?
N8 Ti1 C2 N3 12(3) . . . . ?
C52 Ti1 C2 N3 132(3) . . . . ?
C41 Ti1 C2 N3 -114(3) . . . . ?
Ti1 C2 N3 C4 -81(5) . . . . ?
C2 N3 C4 C7 137(4) . . . . ?
C2 N3 C4 C6 17(4) . . . . ?
C2 N3 C4 C5 -101(4) . . . . ?
N51 Ti1 N8 C9 -33.9(4) . . . . ?
N40 Ti1 N8 C9 176.3(3) . . . . ?
C52 Ti1 N8 C9 -76.4(3) . . . . ?
C41 Ti1 N8 C9 139.9(3) . . . . ?
C2 Ti1 N8 C9 52.9(3) . . . . ?
N51 Ti1 N8 C27 152.8(3) . . . . ?
N40 Ti1 N8 C27 2.9(3) . . . . ?
C52 Ti1 N8 C27 110.3(3) . . . . ?
C41 Ti1 N8 C27 -33.5(3) . . . . ?
C2 Ti1 N8 C27 -120.4(3) . . . . ?
C27 N8 C9 C10 12.8(6) . . . . ?
Ti1 N8 C9 C10 -160.8(3) . . . . ?
C27 N8 C9 C26 -165.0(3) . . . . ?
Ti1 N8 C9 C26 21.4(5) . . . . ?
N8 C9 C10 C11 -174.2(4) . . . . ?
C26 C9 C10 C11 3.5(7) . . . . ?
C9 C10 C11 N12 -12.9(8) . . . . ?
C9 C10 C11 C25 165.8(4) . . . . ?
C10 C11 N12 C13 172.2(4) . . . . ?
C25 C11 N12 C13 -6.5(7) . . . . ?
C11 N12 C13 C14 109.0(5) . . . . ?
C11 N12 C13 C18 -77.8(6) . . . . ?
C18 C13 C14 C15 1.8(7) . . . . ?
N12 C13 C14 C15 175.0(4) . . . . ?
C18 C13 C14 C22 -175.8(5) . . . . ?
N12 C13 C14 C22 -2.7(7) . . . . ?
C13 C14 C15 C16 2.3(8) . . . . ?
C22 C14 C15 C16 179.9(5) . . . . ?
C14 C15 C16 C17 -4.3(8) . . . . ?
C15 C16 C17 C18 2.1(7) . . . . ?
C16 C17 C18 C13 1.9(7) . . . . ?
C16 C17 C18 C19 -175.4(4) . . . . ?
C14 C13 C18 C17 -3.9(7) . . . . ?
N12 C13 C18 C17 -177.0(4) . . . . ?
C14 C13 C18 C19 173.4(4) . . . . ?
N12 C13 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C21 86.6(6) . . . . ?
C13 C18 C19 C21 -90.7(5) . . . . ?
C17 C18 C19 C20 -35.2(7) . . . . ?
C13 C18 C19 C20 147.5(5) . . . . ?
C15 C14 C22 C23 -24.3(8) . . . . ?
C13 C14 C22 C23 153.3(5) . . . . ?
C15 C14 C22 C24 101.5(6) . . . . ?
C13 C14 C22 C24 -80.9(6) . . . . ?
C9 N8 C27 C28 -100.7(4) . . . . ?
Ti1 N8 C27 C28 73.2(4) . . . . ?
C9 N8 C27 C32 78.6(4) . . . . ?
Ti1 N8 C27 C32 -107.5(3) . . . . ?
C32 C27 C28 C29 3.7(6) . . . . ?
N8 C27 C28 C29 -177.1(4) . . . . ?
C32 C27 C28 C36 -171.2(4) . . . . ?
N8 C27 C28 C36 8.0(6) . . . . ?
C27 C28 C29 C30 -1.8(6) . . . . ?
C36 C28 C29 C30 173.3(4) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C30 C31 C32 C27 0.4(6) . . . . ?
C30 C31 C32 C33 -176.8(4) . . . . ?
C28 C27 C32 C31 -3.0(6) . . . . ?
N8 C27 C32 C31 177.7(4) . . . . ?
C28 C27 C32 C33 174.1(4) . . . . ?
N8 C27 C32 C33 -5.1(6) . . . . ?
C31 C32 C33 C35 -60.7(5) . . . . ?
C27 C32 C33 C35 122.2(4) . . . . ?
C31 C32 C33 C34 63.0(5) . . . . ?
C27 C32 C33 C34 -114.1(5) . . . . ?
C27 C28 C36 C38 -130.4(4) . . . . ?
C29 C28 C36 C38 54.6(6) . . . . ?
C27 C28 C36 C37 106.3(5) . . . . ?
C29 C28 C36 C37 -68.6(5) . . . . ?
N51 Ti1 N40 C41 84.8(3) . . . . ?
N8 Ti1 N40 C41 -124.8(2) . . . . ?
C52 Ti1 N40 C41 115.2(2) . . . . ?
C2 Ti1 N40 C41 -25.7(3) . . . . ?
N51 Ti1 N40 C47 -89.7(6) . . . . ?
N8 Ti1 N40 C47 60.6(6) . . . . ?
C52 Ti1 N40 C47 -59.3(6) . . . . ?
C41 Ti1 N40 C47 -174.5(7) . . . . ?
C2 Ti1 N40 C47 159.7(6) . . . . ?
C47 N40 C41 C42 -3.9(7) . . . . ?
Ti1 N40 C41 C42 179.4(5) . . . . ?
C47 N40 C41 Ti1 176.7(4) . . . . ?
N51 Ti1 C41 N40 -113.0(2) . . . . ?
N8 Ti1 C41 N40 72.7(3) . . . . ?
C52 Ti1 C41 N40 -72.8(3) . . . . ?
C2 Ti1 C41 N40 158.5(2) . . . . ?
N51 Ti1 C41 C42 68.3(9) . . . . ?
N40 Ti1 C41 C42 -178.8(10) . . . . ?
N8 Ti1 C41 C42 -106.0(9) . . . . ?
C52 Ti1 C41 C42 108.5(9) . . . . ?
C2 Ti1 C41 C42 -20.3(9) . . . . ?
N40 C41 C42 C43 131.0(5) . . . . ?
Ti1 C41 C42 C43 -50.5(11) . . . . ?
C41 C42 C43 C44 60.7(5) . . . . ?
C41 C42 C43 C45 -61.5(5) . . . . ?
C41 C42 C43 C60 -179.9(4) . . . . ?
C41 N40 C47 C50 -63.8(6) . . . . ?
Ti1 N40 C47 C50 109.1(6) . . . . ?
C41 N40 C47 C48 177.1(4) . . . . ?
Ti1 N40 C47 C48 -10.0(8) . . . . ?
C41 N40 C47 C49 59.0(6) . . . . ?
Ti1 N40 C47 C49 -128.1(5) . . . . ?
N40 Ti1 N51 C52 55.5(3) . . . . ?
N8 Ti1 N51 C52 -91.0(2) . . . . ?
C41 Ti1 N51 C52 94.4(2) . . . . ?
C2 Ti1 N51 C52 -176.8(2) . . . . ?
N40 Ti1 N51 C72 -128.3(6) . . . . ?
N8 Ti1 N51 C72 85.1(6) . . . . ?
C52 Ti1 N51 C72 176.2(7) . . . . ?
C41 Ti1 N51 C72 -89.4(6) . . . . ?
C2 Ti1 N51 C72 -0.6(6) . . . . ?
C72 N51 C52 P53 -1.8(11) . . . . ?
Ti1 N51 C52 P53 175.9(8) . . . . ?
C72 N51 C52 Ti1 -177.7(4) . . . . ?
N40 Ti1 C52 N51 -134.5(2) . . . . ?
N8 Ti1 C52 N51 110.3(2) . . . . ?
C41 Ti1 C52 N51 -100.3(2) . . . . ?
C2 Ti1 C52 N51 4.0(3) . . . . ?
N51 Ti1 C52 P53 -177.8(4) . . . . ?
N40 Ti1 C52 P53 47.6(3) . . . . ?
N8 Ti1 C52 P53 -67.5(3) . . . . ?
C41 Ti1 C52 P53 81.9(3) . . . . ?
C2 Ti1 C52 P53 -173.8(2) . . . . ?
N51 C52 P53 C54 -2.2(9) . . . . ?
Ti1 C52 P53 C54 172.4(3) . . . . ?
C52 P53 C54 C59 -86.9(3) . . . . ?
C52 P53 C54 C55 87.3(3) . . . . ?
C59 C54 C55 C56 16.5(5) . . . . ?
P53 C54 C55 C56 -157.8(3) . . . . ?
C59 C54 C55 C68 -159.6(4) . . . . ?
P53 C54 C55 C68 26.2(5) . . . . ?
C54 C55 C56 C57 -4.6(6) . . . . ?
C68 C55 C56 C57 171.7(4) . . . . ?
C55 C56 C57 C58 -7.8(6) . . . . ?
C55 C56 C57 C64 172.3(4) . . . . ?
C56 C57 C58 C59 8.7(6) . . . . ?
C64 C57 C58 C59 -171.5(4) . . . . ?
C55 C54 C59 C58 -15.8(5) . . . . ?
P53 C54 C59 C58 158.5(3) . . . . ?
C55 C54 C59 C93 162.3(4) . . . . ?
P53 C54 C59 C93 -23.5(5) . . . . ?
C57 C58 C59 C54 3.0(6) . . . . ?
C57 C58 C59 C93 -175.2(4) . . . . ?
C58 C57 C64 C66 -120.4(5) . . . . ?
C56 C57 C64 C66 59.4(5) . . . . ?
C58 C57 C64 C65 118.7(5) . . . . ?
C56 C57 C64 C65 -61.5(6) . . . . ?
C58 C57 C64 C67 0.4(6) . . . . ?
C56 C57 C64 C67 -179.8(4) . . . . ?
C56 C55 C68 C71 -13.3(5) . . . . ?
C54 C55 C68 C71 162.7(4) . . . . ?
C56 C55 C68 C69 107.6(4) . . . . ?
C54 C55 C68 C69 -76.4(5) . . . . ?
C56 C55 C68 C70 -129.8(4) . . . . ?
C54 C55 C68 C70 46.2(5) . . . . ?
C52 N51 C72 C73 177.4(4) . . . . ?
Ti1 N51 C72 C73 2.4(7) . . . . ?
C52 N51 C72 C74 -62.9(5) . . . . ?
Ti1 N51 C72 C74 122.0(5) . . . . ?
C52 N51 C72 C75 57.7(5) . . . . ?
Ti1 N51 C72 C75 -117.3(5) . . . . ?
C76 C77 C78 C79 173.1(8) . . . . ?
C77 C78 C79 C80 -179.8(8) . . . . ?
C81 C82 C83 C84 173.9(16) . . . . ?
C82 C83 C84 C85 179.1(16) . . . . ?
C54 C59 C93 C61 -47.7(5) . . . . ?
C58 C59 C93 C61 130.3(4) . . . . ?
C54 C59 C93 C62 76.0(5) . . . . ?
C58 C59 C93 C62 -105.9(4) . . . . ?
C54 C59 C93 C63 -164.0(4) . . . . ?
C58 C59 C93 C63 14.1(5) . . . . ?
