#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319195.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_4319195
loop_
_publ_author_name
'Joseph L. Thorman'
'Victor G. Young,'
'Peter D. W. Boyd'
'Ilia A. Guzei'
'L. Keith Woo'
_publ_section_title
;
 Atom Transfer Reactions of (TTP)Ti(η2-3-hexyne): Synthesis and Molecular
 Structure of trans-(TTP)Ti[OP(Oct)3]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              499
_journal_page_last               506
_journal_paper_doi               10.1021/ic0003426
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'J. Thorman / Prof. K. Woo - ISU'
_chemical_formula_analytical     'C96 H138 N4 O2 P2 Ti'
_chemical_formula_moiety         'C96 H138 N4 O2 P2 Ti'
_chemical_formula_structural     'C96 H138 N4 O2 P2 Ti'
_chemical_formula_sum            'C96 H138 N4 O2 P2 Ti'
_chemical_formula_weight         1489.94
_chemical_name_common            97310
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.169(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2196(1)
_cell_length_b                   28.6024(5)
_cell_length_c                   15.4589(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4492.55(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21423
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0552P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1303
_refine_ls_wR_factor_obs         0.1138
_reflns_number_observed          5053
_reflns_number_total             7802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0003426_2.cif
_cod_data_source_block           97310
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti1 Ti 0.0000 0.0000 0.5000 0.0202(2) Uani 1 d S .
O1 O 0.1116(2) 0.00980(5) 0.39664(10) 0.0250(4) Uani 1 d . .
N1 N -0.0277(2) 0.07137(6) 0.50583(12) 0.0214(5) Uani 1 d . .
C1 C -0.1123(2) 0.09807(8) 0.44893(15) 0.0207(6) Uani 1 d . .
C2 C -0.1000(3) 0.14541(8) 0.4733(2) 0.0262(6) Uani 1 d . .
H2A H -0.1462(3) 0.17091(8) 0.4449(2) 0.031 Uiso 1 calc R .
C3 C -0.0087(3) 0.14814(8) 0.5457(2) 0.0271(6) Uani 1 d . .
H3A H 0.0189(3) 0.17578(8) 0.5765(2) 0.032 Uiso 1 calc R .
C4 C 0.0364(2) 0.10222(8) 0.5656(2) 0.0222(6) Uani 1 d . .
C5 C 0.1365(2) 0.08951(8) 0.6339(2) 0.0232(6) Uani 1 d . .
C6 C 0.1920(2) 0.04514(8) 0.6461(2) 0.0223(6) Uani 1 d . .
C7 C 0.2901(3) 0.03204(9) 0.7167(2) 0.0272(6) Uani 1 d . .
H7A H 0.3344(3) 0.05276(9) 0.7580(2) 0.033 Uiso 1 calc R .
C8 C 0.3077(3) -0.01442(8) 0.7135(2) 0.0269(6) Uani 1 d . .
H8A H 0.3663(3) -0.03232(8) 0.7522(2) 0.032 Uiso 1 calc R .
C9 C 0.2210(2) -0.03249(8) 0.6404(2) 0.0226(6) Uani 1 d . .
C10 C 0.1999(2) -0.07942(8) 0.6212(2) 0.0225(6) Uani 1 d . .
N2 N 0.1558(2) 0.00521(6) 0.59692(12) 0.0224(5) Uani 1 d . .
C11 C 0.1787(3) 0.12727(8) 0.6977(2) 0.0239(6) Uani 1 d . .
C12 C 0.0903(3) 0.14581(9) 0.7508(2) 0.0327(7) Uani 1 d . .
H12A H 0.0025(3) 0.13438(9) 0.7458(2) 0.039 Uiso 1 calc R .
C13 C 0.1275(3) 0.18073(9) 0.8111(2) 0.0377(7) Uani 1 d . .
H13A H 0.0650(3) 0.19245(9) 0.8470(2) 0.045 Uiso 1 calc R .
C14 C 0.2544(3) 0.19876(9) 0.8198(2) 0.0338(7) Uani 1 d . .
C15 C 0.3416(3) 0.18082(9) 0.7666(2) 0.0383(7) Uani 1 d . .
H15A H 0.4289(3) 0.19269(9) 0.7710(2) 0.046 Uiso 1 calc R .
C16 C 0.3053(3) 0.14581(9) 0.7066(2) 0.0335(7) Uani 1 d . .
H16A H 0.3682(3) 0.13428(9) 0.6708(2) 0.040 Uiso 1 calc R .
C17 C 0.2946(3) 0.23692(10) 0.8856(2) 0.0547(9) Uani 1 d . .
H17A H 0.2232(3) 0.25979(10) 0.8857(2) 0.082 Uiso 1 d R .
H17B H 0.3741(3) 0.25254(10) 0.8700(2) 0.082 Uiso 1 d R .
H17C H 0.3124(3) 0.22303(10) 0.9436(2) 0.082 Uiso 1 d R .
C18 C 0.2684(3) -0.11504(8) 0.6815(2) 0.0240(6) Uani 1 d . .
C19 C 0.1989(3) -0.13879(11) 0.7393(2) 0.0510(9) Uani 1 d . .
H19A H 0.1083(3) -0.13182(11) 0.7410(2) 0.061 Uiso 1 calc R .
C20 C 0.2574(3) -0.17250(11) 0.7951(2) 0.0565(10) Uani 1 d . .
H20A H 0.2061(3) -0.18787(11) 0.8342(2) 0.068 Uiso 1 calc R .
C21 C 0.3883(3) -0.18435(9) 0.7952(2) 0.0356(7) Uani 1 d . .
C22 C 0.4575(3) -0.16092(10) 0.7376(2) 0.0475(8) Uani 1 d . .
H22A H 0.5480(3) -0.16800(10) 0.7360(2) 0.057 Uiso 1 calc R .
C23 C 0.3990(3) -0.12703(10) 0.6813(2) 0.0419(8) Uani 1 d . .
H23A H 0.4503(3) -0.11186(10) 0.6419(2) 0.050 Uiso 1 calc R .
C24 C 0.4515(3) -0.22126(11) 0.8562(2) 0.0596(10) Uani 1 d . .
H24A H 0.3843(3) -0.24361(11) 0.8703(2) 0.089 Uiso 1 d R .
H24B H 0.4913(3) -0.20635(11) 0.9098(2) 0.089 Uiso 1 d R .
H24C H 0.5196(3) -0.23774(11) 0.8281(2) 0.089 Uiso 1 d R .
P1 P 0.25328(7) 0.01950(2) 0.38250(4) 0.0259(2) Uani 1 d . .
C25 C 0.3582(3) -0.02816(8) 0.4207(2) 0.0301(7) Uani 1 d . .
H25A H 0.4499(3) -0.02096(8) 0.4100(2) 0.036 Uiso 1 calc R .
H25B H 0.3562(3) -0.03175(8) 0.4842(2) 0.036 Uiso 1 calc R .
C26 C 0.3156(3) -0.07425(8) 0.3753(2) 0.0357(7) Uani 1 d . .
H26A H 0.2193(3) -0.07786(8) 0.3757(2) 0.043 Uiso 1 calc R .
H26B H 0.3339(3) -0.07241(8) 0.3138(2) 0.043 Uiso 1 calc R .
C27 C 0.3830(3) -0.11724(8) 0.4163(2) 0.0310(7) Uani 1 d . .
H27A H 0.3606(3) -0.12025(8) 0.4767(2) 0.037 Uiso 1 calc R .
H27B H 0.4795(3) -0.11305(8) 0.4187(2) 0.037 Uiso 1 calc R .
C28 C 0.3447(3) -0.16195(8) 0.3673(2) 0.0340(7) Uani 1 d . .
H28A H 0.2476(3) -0.16486(8) 0.3614(2) 0.041 Uiso 1 calc R .
H28B H 0.3723(3) -0.15956(8) 0.3080(2) 0.041 Uiso 1 calc R .
C29 C 0.4040(3) -0.20601(8) 0.4100(2) 0.0366(7) Uani 1 d . .
H29A H 0.3789(3) -0.20789(8) 0.4700(2) 0.044 Uiso 1 calc R .
H29B H 0.5011(3) -0.20362(8) 0.4141(2) 0.044 Uiso 1 calc R .
C30 C 0.3616(3) -0.25090(9) 0.3622(2) 0.0388(7) Uani 1 d . .
H30A H 0.3882(3) -0.24936(9) 0.3025(2) 0.047 Uiso 1 calc R .
H30B H 0.2644(3) -0.25310(9) 0.3572(2) 0.047 Uiso 1 calc R .
C31 C 0.4196(3) -0.29485(9) 0.4064(2) 0.0461(8) Uani 1 d . .
H31A H 0.5168(3) -0.29220(9) 0.4130(2) 0.055 Uiso 1 calc R .
H31B H 0.3910(3) -0.29679(9) 0.4655(2) 0.055 Uiso 1 calc R .
C32 C 0.3809(3) -0.33957(10) 0.3580(2) 0.0578(10) Uani 1 d . .
H32A H 0.4224(3) -0.36629(10) 0.3898(2) 0.087 Uiso 1 d R .
H32B H 0.4104(3) -0.33818(10) 0.2998(2) 0.087 Uiso 1 d R .
H32C H 0.2850(3) -0.34314(10) 0.3529(2) 0.087 Uiso 1 d R .
C33 C 0.2713(3) 0.02715(9) 0.2677(2) 0.0346(7) Uani 1 d . .
H33A H 0.3322(3) 0.05357(9) 0.2614(2) 0.042 Uiso 1 calc R .
H33B H 0.3125(3) -0.00133(9) 0.2463(2) 0.042 Uiso 1 calc R .
C34 C 0.1426(3) 0.03653(9) 0.2098(2) 0.0411(8) Uani 1 d . .
H34A H 0.0867(3) 0.05744(9) 0.2413(2) 0.049 Uiso 1 calc R .
H34B H 0.1631(3) 0.05308(9) 0.1567(2) 0.049 Uiso 1 calc R .
C35 C 0.0654(3) -0.00738(10) 0.1834(2) 0.0440(8) Uani 1 d . .
H35A H 0.1228(3) -0.02894(10) 0.1545(2) 0.053 Uiso 1 calc R .
H35B H 0.0413(3) -0.02311(10) 0.2364(2) 0.053 Uiso 1 calc R .
C36 C -0.0592(3) 0.00145(10) 0.1225(2) 0.0452(8) Uani 1 d . .
H36A H -0.0361(3) 0.01942(10) 0.0716(2) 0.054 Uiso 1 calc R .
H36B H -0.1199(3) 0.02084(10) 0.1532(2) 0.054 Uiso 1 calc R .
C37 C -0.1297(3) -0.04307(11) 0.0908(2) 0.0495(8) Uani 1 d . .
H37A H -0.0708(3) -0.06126(11) 0.0567(2) 0.059 Uiso 1 calc R .
H37B H -0.1459(3) -0.06212(11) 0.1421(2) 0.059 Uiso 1 calc R .
C38 C -0.2595(3) -0.03569(12) 0.0355(2) 0.0567(9) Uani 1 d . .
H38A H -0.2429(3) -0.01781(12) -0.0171(2) 0.068 Uiso 1 calc R .
H38B H -0.3173(3) -0.01646(12) 0.0686(2) 0.068 Uiso 1 calc R .
C39 C -0.3314(4) -0.08049(13) 0.0072(3) 0.0761(12) Uani 1 d . .
H39A H -0.3544(4) -0.09715(13) 0.0597(3) 0.091 Uiso 1 calc R .
H39B H -0.2711(4) -0.10084(13) -0.0219(3) 0.091 Uiso 1 calc R .
C40 C -0.4564(4) -0.0731(2) -0.0542(3) 0.100(2) Uani 1 d . .
H40A H -0.4967(4) -0.1034(2) -0.0704(3) 0.150 Uiso 1 d R .
H40B H -0.4347(4) -0.0568(2) -0.1066(3) 0.150 Uiso 1 d R .
H40C H -0.5183(4) -0.0541(2) -0.0249(3) 0.150 Uiso 1 d R .
C41 C 0.3114(3) 0.07284(8) 0.4357(2) 0.0290(6) Uani 1 d . .
H41A H 0.2971(3) 0.07111(8) 0.4979(2) 0.035 Uiso 1 calc R .
H41B H 0.4073(3) 0.07567(8) 0.4323(2) 0.035 Uiso 1 calc R .
C42 C 0.2427(3) 0.11665(8) 0.3955(2) 0.0304(7) Uani 1 d . .
H42A H 0.2561(3) 0.11814(8) 0.3331(2) 0.036 Uiso 1 calc R .
H42B H 0.1469(3) 0.11396(8) 0.3995(2) 0.036 Uiso 1 calc R .
C43 C 0.2925(3) 0.16181(8) 0.4395(2) 0.0311(7) Uani 1 d . .
H43A H 0.3889(3) 0.16374(8) 0.4380(2) 0.037 Uiso 1 calc R .
H43B H 0.2753(3) 0.16090(8) 0.5013(2) 0.037 Uiso 1 calc R .
C44 C 0.2291(3) 0.20552(8) 0.3973(2) 0.0373(7) Uani 1 d . .
H44A H 0.1330(3) 0.20397(8) 0.4004(2) 0.045 Uiso 1 calc R .
H44B H 0.2439(3) 0.20586(8) 0.3351(2) 0.045 Uiso 1 calc R .
C45 C 0.2813(3) 0.25101(9) 0.4393(2) 0.0392(7) Uani 1 d . .
H45A H 0.2656(3) 0.25075(9) 0.5013(2) 0.047 Uiso 1 calc R .
H45B H 0.3777(3) 0.25228(9) 0.4369(2) 0.047 Uiso 1 calc R .
C46 C 0.2202(3) 0.29477(9) 0.3972(2) 0.0478(9) Uani 1 d . .
H46A H 0.2391(3) 0.29556(9) 0.3357(2) 0.057 Uiso 1 calc R .
H46B H 0.1235(3) 0.29271(9) 0.3972(2) 0.057 Uiso 1 calc R .
C47 C 0.2665(4) 0.34020(9) 0.4400(2) 0.0571(10) Uani 1 d . .
H47A H 0.2456(4) 0.33981(9) 0.5011(2) 0.068 Uiso 1 calc R .
H47B H 0.3634(4) 0.34201(9) 0.4412(2) 0.068 Uiso 1 calc R .
C48 C 0.2070(4) 0.38363(10) 0.3962(3) 0.0767(12) Uani 1 d . .
H48A H 0.2395(4) 0.41136(10) 0.4291(3) 0.115 Uiso 1 d R .
H48B H 0.1109(4) 0.38216(10) 0.3943(3) 0.115 Uiso 1 d R .
H48C H 0.2319(4) 0.38551(10) 0.3368(3) 0.115 Uiso 1 d 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'
O O 0.0106 0.0060 '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'
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
N1 Ti1 N1 180.0 3_556 . ?
N1 Ti1 N2 90.25(7) 3_556 . ?
N1 Ti1 N2 89.75(7) . . ?
N1 Ti1 N2 89.74(7) 3_556 3_556 ?
N1 Ti1 N2 90.26(7) . 3_556 ?
N2 Ti1 N2 180.0 . 3_556 ?
N1 Ti1 O1 90.61(7) 3_556 . ?
N1 Ti1 O1 89.39(7) . . ?
N2 Ti1 O1 95.95(7) . . ?
N2 Ti1 O1 84.05(7) 3_556 . ?
N1 Ti1 O1 89.39(7) 3_556 3_556 ?
N1 Ti1 O1 90.61(7) . 3_556 ?
N2 Ti1 O1 84.05(7) . 3_556 ?
N2 Ti1 O1 95.95(7) 3_556 3_556 ?
O1 Ti1 O1 180.0 . 3_556 ?
P1 O1 Ti1 138.43(10) . . ?
C4 N1 C1 106.7(2) . . ?
C4 N1 Ti1 126.9(2) . . ?
C1 N1 Ti1 126.39(15) . . ?
N1 C1 C2 109.1(2) . . ?
N1 C1 C10 124.7(2) . 3_556 ?
C2 C1 C10 126.2(2) . 3_556 ?
C3 C2 C1 107.7(2) . . ?
C2 C3 C4 107.4(2) . . ?
N1 C4 C3 109.0(2) . . ?
N1 C4 C5 125.1(2) . . ?
C3 C4 C5 125.8(2) . . ?
C6 C5 C4 125.3(2) . . ?
C6 C5 C11 119.0(2) . . ?
C4 C5 C11 115.7(2) . . ?
C5 C6 N2 126.1(2) . . ?
C5 C6 C7 125.1(2) . . ?
N2 C6 C7 108.6(2) . . ?
C8 C7 C6 108.2(2) . . ?
C7 C8 C9 107.9(2) . . ?
C10 C9 N2 126.0(2) . . ?
C10 C9 C8 125.3(2) . . ?
N2 C9 C8 108.5(2) . . ?
C9 C10 C1 126.3(2) . 3_556 ?
C9 C10 C18 118.2(2) . . ?
C1 C10 C18 115.4(2) 3_556 . ?
C6 N2 C9 106.4(2) . . ?
C6 N2 Ti1 126.1(2) . . ?
C9 N2 Ti1 125.51(15) . . ?
C12 C11 C16 116.9(2) . . ?
C12 C11 C5 120.4(2) . . ?
C16 C11 C5 122.6(2) . . ?
C13 C12 C11 121.4(3) . . ?
C12 C13 C14 121.1(3) . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 C17 121.5(3) . . ?
C13 C14 C17 120.9(3) . . ?
C14 C15 C16 121.7(3) . . ?
C15 C16 C11 121.3(3) . . ?
C23 C18 C19 116.4(2) . . ?
C23 C18 C10 123.7(2) . . ?
C19 C18 C10 119.9(2) . . ?
C18 C19 C20 121.9(3) . . ?
C21 C20 C19 121.7(3) . . ?
C22 C21 C20 116.5(3) . . ?
C22 C21 C24 122.1(3) . . ?
C20 C21 C24 121.4(3) . . ?
C21 C22 C23 122.0(3) . . ?
C18 C23 C22 121.5(3) . . ?
O1 P1 C25 111.14(11) . . ?
O1 P1 C41 111.26(11) . . ?
C25 P1 C41 109.69(12) . . ?
O1 P1 C33 111.23(12) . . ?
C25 P1 C33 107.04(13) . . ?
C41 P1 C33 106.27(12) . . ?
C26 C25 P1 111.8(2) . . ?
C27 C26 C25 114.3(2) . . ?
C26 C27 C28 113.2(2) . . ?
C29 C28 C27 114.4(2) . . ?
C28 C29 C30 114.2(2) . . ?
C29 C30 C31 113.7(2) . . ?
C32 C31 C30 114.1(3) . . ?
C34 C33 P1 114.8(2) . . ?
C35 C34 C33 113.7(2) . . ?
C36 C35 C34 114.0(2) . . ?
C35 C36 C37 113.4(2) . . ?
C38 C37 C36 115.0(3) . . ?
C37 C38 C39 114.4(3) . . ?
C38 C39 C40 114.2(3) . . ?
C42 C41 P1 113.1(2) . . ?
C43 C42 C41 113.4(2) . . ?
C42 C43 C44 113.6(2) . . ?
C43 C44 C45 114.0(2) . . ?
C46 C45 C44 114.4(2) . . ?
C47 C46 C45 115.3(3) . . ?
C48 C47 C46 114.7(3) . . ?
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 N1 2.064(2) 3_556 ?
Ti1 N1 2.064(2) . ?
Ti1 N2 2.071(2) . ?
Ti1 N2 2.071(2) 3_556 ?
Ti1 O1 2.080(2) . ?
Ti1 O1 2.080(2) 3_556 ?
O1 P1 1.513(2) . ?
N1 C4 1.390(3) . ?
N1 C1 1.393(3) . ?
C1 C2 1.407(3) . ?
C1 C10 1.433(3) 3_556 ?
C2 C3 1.381(3) . ?
C3 C4 1.414(3) . ?
C4 C5 1.436(3) . ?
C5 C6 1.395(3) . ?
C5 C11 1.494(3) . ?
C6 N2 1.399(3) . ?
C6 C7 1.449(3) . ?
C7 C8 1.342(3) . ?
C8 C9 1.454(3) . ?
C9 C10 1.386(3) . ?
C9 N2 1.401(3) . ?
C10 C1 1.433(3) 3_556 ?
C10 C18 1.502(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.392(4) . ?
C12 C13 1.391(3) . ?
C13 C14 1.389(4) . ?
C14 C15 1.376(4) . ?
C14 C17 1.518(3) . ?
C15 C16 1.388(3) . ?
C18 C23 1.378(4) . ?
C18 C19 1.379(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.370(4) . ?
C21 C24 1.513(4) . ?
C22 C23 1.394(4) . ?
P1 C25 1.795(3) . ?
P1 C41 1.803(2) . ?
P1 C33 1.817(3) . ?
C25 C26 1.534(3) . ?
C26 C27 1.515(3) . ?
C27 C28 1.516(3) . ?
C28 C29 1.518(3) . ?
C29 C30 1.521(3) . ?
C30 C31 1.521(4) . ?
C31 C32 1.513(4) . ?
C33 C34 1.533(4) . ?
C34 C35 1.516(4) . ?
C35 C36 1.520(4) . ?
C36 C37 1.519(4) . ?
C37 C38 1.514(4) . ?
C38 C39 1.518(4) . ?
C39 C40 1.522(5) . ?
C41 C42 1.534(3) . ?
C42 C43 1.521(3) . ?
C43 C44 1.522(3) . ?
C44 C45 1.524(3) . ?
C45 C46 1.514(4) . ?
C46 C47 1.511(4) . ?
C47 C48 1.511(4) . ?
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
N1 Ti1 O1 P1 -92.51(15) 3_556 . . . ?
N1 Ti1 O1 P1 87.49(15) . . . . ?
N2 Ti1 O1 P1 -2.19(15) . . . . ?
N2 Ti1 O1 P1 177.81(15) 3_556 . . . ?
O1 Ti1 O1 P1 -45.7(97) 3_556 . . . ?
N1 Ti1 N1 C4 -4.0(39) 3_556 . . . ?
N2 Ti1 N1 C4 -6.6(2) . . . . ?
N2 Ti1 N1 C4 173.4(2) 3_556 . . . ?
O1 Ti1 N1 C4 -102.6(2) . . . . ?
O1 Ti1 N1 C4 77.4(2) 3_556 . . . ?
N1 Ti1 N1 C1 174.3(39) 3_556 . . . ?
N2 Ti1 N1 C1 171.7(2) . . . . ?
N2 Ti1 N1 C1 -8.3(2) 3_556 . . . ?
O1 Ti1 N1 C1 75.7(2) . . . . ?
O1 Ti1 N1 C1 -104.3(2) 3_556 . . . ?
C4 N1 C1 C2 0.3(3) . . . . ?
Ti1 N1 C1 C2 -178.2(2) . . . . ?
C4 N1 C1 C10 -178.0(2) . . . 3_556 ?
Ti1 N1 C1 C10 3.5(3) . . . 3_556 ?
N1 C1 C2 C3 -0.5(3) . . . . ?
C10 C1 C2 C3 177.7(2) 3_556 . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 N1 C4 C3 0.0(3) . . . . ?
Ti1 N1 C4 C3 178.6(2) . . . . ?
C1 N1 C4 C5 -177.3(2) . . . . ?
Ti1 N1 C4 C5 1.3(3) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C2 C3 C4 C5 176.9(2) . . . . ?
N1 C4 C5 C6 5.5(4) . . . . ?
C3 C4 C5 C6 -171.3(2) . . . . ?
N1 C4 C5 C11 -172.1(2) . . . . ?
C3 C4 C5 C11 11.1(4) . . . . ?
C4 C5 C6 N2 -3.2(4) . . . . ?
C11 C5 C6 N2 174.4(2) . . . . ?
C4 C5 C6 C7 -177.9(2) . . . . ?
C11 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 172.3(2) . . . . ?
N2 C6 C7 C8 -3.2(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 -172.7(2) . . . . ?
C7 C8 C9 N2 3.1(3) . . . . ?
N2 C9 C10 C1 3.0(4) . . . 3_556 ?
C8 C9 C10 C1 178.1(2) . . . 3_556 ?
N2 C9 C10 C18 -173.2(2) . . . . ?
C8 C9 C10 C18 1.8(4) . . . . ?
C5 C6 N2 C9 -170.4(2) . . . . ?
C7 C6 N2 C9 5.1(3) . . . . ?
C5 C6 N2 Ti1 -5.6(3) . . . . ?
C7 C6 N2 Ti1 169.9(2) . . . . ?
C10 C9 N2 C6 170.7(2) . . . . ?
C8 C9 N2 C6 -5.0(3) . . . . ?
C10 C9 N2 Ti1 5.8(3) . . . . ?
C8 C9 N2 Ti1 -170.0(2) . . . . ?
N1 Ti1 N2 C6 -171.4(2) 3_556 . . . ?
N1 Ti1 N2 C6 8.6(2) . . . . ?
N2 Ti1 N2 C6 -170.2(28) 3_556 . . . ?
O1 Ti1 N2 C6 98.0(2) . . . . ?
O1 Ti1 N2 C6 -82.0(2) 3_556 . . . ?
N1 Ti1 N2 C9 -9.4(2) 3_556 . . . ?
N1 Ti1 N2 C9 170.6(2) . . . . ?
N2 Ti1 N2 C9 -8.2(28) 3_556 . . . ?
O1 Ti1 N2 C9 -100.0(2) . . . . ?
O1 Ti1 N2 C9 80.0(2) 3_556 . . . ?
C6 C5 C11 C12 -113.7(3) . . . . ?
C4 C5 C11 C12 64.1(3) . . . . ?
C6 C5 C11 C16 67.0(3) . . . . ?
C4 C5 C11 C16 -115.3(3) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
C5 C11 C12 C13 179.5(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C12 C13 C14 C17 179.9(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C17 C14 C15 C16 179.8(3) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
C5 C11 C16 C15 -179.9(2) . . . . ?
C9 C10 C18 C23 -78.3(3) . . . . ?
C1 C10 C18 C23 105.0(3) 3_556 . . . ?
C9 C10 C18 C19 103.7(3) . . . . ?
C1 C10 C18 C19 -73.0(3) 3_556 . . . ?
C23 C18 C19 C20 0.7(5) . . . . ?
C10 C18 C19 C20 178.9(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C19 C20 C21 C24 -179.9(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C24 C21 C22 C23 179.8(3) . . . . ?
C19 C18 C23 C22 -0.8(4) . . . . ?
C10 C18 C23 C22 -178.9(3) . . . . ?
C21 C22 C23 C18 0.7(5) . . . . ?
Ti1 O1 P1 C25 64.4(2) . . . . ?
Ti1 O1 P1 C41 -58.1(2) . . . . ?
Ti1 O1 P1 C33 -176.42(14) . . . . ?
O1 P1 C25 C26 58.3(2) . . . . ?
C41 P1 C25 C26 -178.2(2) . . . . ?
C33 P1 C25 C26 -63.3(2) . . . . ?
P1 C25 C26 C27 -168.9(2) . . . . ?
C25 C26 C27 C28 -176.9(2) . . . . ?
C26 C27 C28 C29 -176.3(2) . . . . ?
C27 C28 C29 C30 178.1(2) . . . . ?
C28 C29 C30 C31 -179.0(2) . . . . ?
C29 C30 C31 C32 -178.4(3) . . . . ?
O1 P1 C33 C34 16.6(2) . . . . ?
C25 P1 C33 C34 138.2(2) . . . . ?
C41 P1 C33 C34 -104.6(2) . . . . ?
P1 C33 C34 C35 -82.4(3) . . . . ?
C33 C34 C35 C36 -177.3(2) . . . . ?
C34 C35 C36 C37 175.4(2) . . . . ?
C35 C36 C37 C38 175.7(3) . . . . ?
C36 C37 C38 C39 -177.7(3) . . . . ?
C37 C38 C39 C40 -175.5(3) . . . . ?
O1 P1 C41 C42 -66.8(2) . . . . ?
C25 P1 C41 C42 169.8(2) . . . . ?
C33 P1 C41 C42 54.4(2) . . . . ?
P1 C41 C42 C43 -179.3(2) . . . . ?
C41 C42 C43 C44 177.4(2) . . . . ?
C42 C43 C44 C45 -178.3(2) . . . . ?
C43 C44 C45 C46 179.3(3) . . . . ?
C44 C45 C46 C47 177.6(3) . . . . ?
C45 C46 C47 C48 178.7(3) . . . . ?
