#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:06:34 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178549 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/56/4065670.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_4065670
loop_
_publ_author_name
'Janssen, Thomas'
'Severin, René'
'Diekmann, Mira'
'Friedemann, Marion'
'Haase, Detlev'
'Saak, Wolfgang'
'Doye, Sven'
'Beckhaus, Rüdiger'
_publ_section_title
;
 Bis(η5:η1-pentafulvene)titanium Complexes: Catalysts for Intramolecular
 Alkene Hydroamination and Reagents for Selective Reactions with
 N−H Acidic Substrates†
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1806
_journal_paper_doi               10.1021/om100056q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C58 H58 N5 Ti'
_chemical_formula_weight         872.99
_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                93.945(7)
_cell_angle_beta                 103.945(6)
_cell_angle_gamma                103.321(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8359(6)
_cell_length_b                   12.9203(8)
_cell_length_c                   15.4430(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      52.2
_cell_measurement_theta_min      4.6
_cell_volume                     2397.7(2)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       phi-scan
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.9204
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED (Stoe, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.583
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.583
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5628
_reflns_number_total             8878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100056q_si_002.cif
_cod_data_source_block           10b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065670
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
Ti1 Ti 0.73068(3) 0.76467(2) 0.39713(2) 0.02280(9) Uani 1 1 d .
N1 N 0.75189(13) 0.92066(12) 0.39897(10) 0.0278(3) Uani 1 1 d .
H1 H 0.8021 0.9511 0.3722 0.033 Uiso 1 1 calc R
N2 N 0.70085(14) 0.99268(12) 0.43554(10) 0.0306(4) Uani 1 1 d .
N3 N 0.78157(13) 0.73309(12) 0.30688(9) 0.0263(3) Uani 1 1 d .
N4 N 0.80347(14) 0.69873(12) 0.22868(9) 0.0297(4) Uani 1 1 d .
N5 N 0.87977(13) 0.76425(11) 0.50451(9) 0.0252(3) Uani 1 1 d .
C1 C 0.73569(16) 1.02077(13) 0.53094(11) 0.0267(4) Uani 1 1 d .
C2 C 0.84568(17) 1.03558(14) 0.57766(13) 0.0312(4) Uani 1 1 d .
H2 H 0.8995 1.0303 0.5459 0.037 Uiso 1 1 calc R
C3 C 0.87778(19) 1.05830(16) 0.67144(13) 0.0396(5) Uani 1 1 d .
H3 H 0.9535 1.0689 0.7031 0.048 Uiso 1 1 calc R
C4 C 0.8003(2) 1.06542(16) 0.71831(13) 0.0394(5) Uani 1 1 d .
H4 H 0.8226 1.0805 0.7821 0.047 Uiso 1 1 calc R
C5 C 0.69065(19) 1.05058(16) 0.67239(13) 0.0371(5) Uani 1 1 d .
H5 H 0.6372 1.0558 0.7045 0.044 Uiso 1 1 calc R
C6 C 0.65819(18) 1.02812(15) 0.57948(13) 0.0334(4) Uani 1 1 d .
H6 H 0.5823 1.0176 0.5483 0.040 Uiso 1 1 calc R
C7 C 0.64122(16) 1.04936(14) 0.37652(12) 0.0268(4) Uani 1 1 d .
C8 C 0.61763(17) 1.14458(15) 0.40606(13) 0.0318(4) Uani 1 1 d .
H8 H 0.6403 1.1713 0.4684 0.038 Uiso 1 1 calc R
C9 C 0.56138(19) 1.19985(16) 0.34468(14) 0.0382(5) Uani 1 1 d .
H9 H 0.5454 1.2637 0.3659 0.046 Uiso 1 1 calc R
C10 C 0.52806(19) 1.16394(17) 0.25336(14) 0.0413(5) Uani 1 1 d .
H10 H 0.4902 1.2027 0.2119 0.050 Uiso 1 1 calc R
C11 C 0.55116(18) 1.07029(16) 0.22389(13) 0.0367(5) Uani 1 1 d .
H11 H 0.5288 1.0449 0.1613 0.044 Uiso 1 1 calc R
C12 C 0.60636(17) 1.01233(15) 0.28366(12) 0.0311(4) Uani 1 1 d .
H12 H 0.6205 0.9478 0.2618 0.037 Uiso 1 1 calc R
C13 C 0.84454(17) 0.77931(15) 0.17893(11) 0.0298(4) Uani 1 1 d .
C14 C 0.91712(18) 0.76540(18) 0.12702(12) 0.0380(5) Uani 1 1 d .
H14 H 0.9362 0.6989 0.1209 0.046 Uiso 1 1 calc R
C15 C 0.9610(2) 0.8498(2) 0.08451(13) 0.0486(6) Uani 1 1 d .
H15 H 1.0102 0.8403 0.0492 0.058 Uiso 1 1 calc R
C16 C 0.9345(2) 0.9477(2) 0.09259(14) 0.0498(6) Uani 1 1 d .
H16 H 0.9657 1.0048 0.0636 0.060 Uiso 1 1 calc R
C17 C 0.8624(2) 0.96117(17) 0.14305(13) 0.0425(5) Uani 1 1 d .
H17 H 0.8434 1.0277 0.1485 0.051 Uiso 1 1 calc R
C18 C 0.81735(17) 0.87784(15) 0.18617(12) 0.0325(4) Uani 1 1 d .
H18 H 0.7677 0.8879 0.2208 0.039 Uiso 1 1 calc R
C19 C 0.77211(16) 0.58676(15) 0.19784(12) 0.0282(4) Uani 1 1 d .
C20 C 0.76869(17) 0.51355(15) 0.26038(12) 0.0318(4) Uani 1 1 d .
H20 H 0.7915 0.5390 0.3229 0.038 Uiso 1 1 calc R
C21 C 0.73222(19) 0.40416(16) 0.23175(14) 0.0391(5) Uani 1 1 d .
H21 H 0.7302 0.3552 0.2749 0.047 Uiso 1 1 calc R
C22 C 0.6987(2) 0.36574(17) 0.14108(15) 0.0458(5) Uani 1 1 d .
H22 H 0.6734 0.2907 0.1217 0.055 Uiso 1 1 calc R
C23 C 0.70243(19) 0.43746(17) 0.07880(14) 0.0424(5) Uani 1 1 d .
H23 H 0.6800 0.4112 0.0164 0.051 Uiso 1 1 calc R
C24 C 0.73852(18) 0.54749(16) 0.10612(13) 0.0348(5) Uani 1 1 d .
H24 H 0.7404 0.5959 0.0626 0.042 Uiso 1 1 calc R
C25 C 0.88996(17) 0.79852(14) 0.59125(12) 0.0304(4) Uani 1 1 d .
H25 H 0.8265 0.8106 0.6076 0.036 Uiso 1 1 calc R
C26 C 0.9888(2) 0.81697(16) 0.65767(13) 0.0408(5) Uani 1 1 d .
H26 H 0.9931 0.8426 0.7179 0.049 Uiso 1 1 calc R
C27 C 1.0813(2) 0.79761(17) 0.63502(15) 0.0438(5) Uani 1 1 d .
H27 H 1.1499 0.8092 0.6794 0.053 Uiso 1 1 calc R
C28 C 1.07184(19) 0.76117(17) 0.54686(15) 0.0405(5) Uani 1 1 d .
H28 H 1.1337 0.7466 0.5295 0.049 Uiso 1 1 calc R
C29 C 0.97088(17) 0.74604(15) 0.48388(13) 0.0325(4) Uani 1 1 d .
H29 H 0.9654 0.7216 0.4231 0.039 Uiso 1 1 calc R
C30 C 0.54882(16) 0.65103(14) 0.33110(11) 0.0260(4) Uani 1 1 d .
C31 C 0.60390(16) 0.59795(14) 0.39892(12) 0.0288(4) Uani 1 1 d .
H31 H 0.6248 0.5332 0.3888 0.035 Uiso 1 1 calc R
C32 C 0.62210(17) 0.65762(16) 0.48361(12) 0.0330(4) Uani 1 1 d .
H32 H 0.6558 0.6391 0.5402 0.040 Uiso 1 1 calc R
C33 C 0.58158(17) 0.74962(16) 0.46976(12) 0.0317(4) Uani 1 1 d .
H33 H 0.5837 0.8041 0.5152 0.038 Uiso 1 1 calc R
C34 C 0.53700(16) 0.74589(15) 0.37557(12) 0.0284(4) Uani 1 1 d .
H34 H 0.5047 0.7981 0.3471 0.034 Uiso 1 1 calc R
C35 C 0.51005(16) 0.60876(14) 0.23116(11) 0.0260(4) Uani 1 1 d .
H35 H 0.5777 0.6030 0.2118 0.031 Uiso 1 1 calc R
C36 C 0.45891(16) 0.68580(14) 0.17425(11) 0.0266(4) Uani 1 1 d .
C37 C 0.51656(18) 0.74540(15) 0.12088(12) 0.0335(4) Uani 1 1 d .
H37 H 0.5883 0.7382 0.1201 0.040 Uiso 1 1 calc R
C38 C 0.4701(2) 0.81548(16) 0.06862(13) 0.0404(5) Uani 1 1 d .
H38 H 0.5108 0.8550 0.0325 0.048 Uiso 1 1 calc R
C39 C 0.3664(2) 0.82882(15) 0.06813(12) 0.0403(5) Uani 1 1 d .
C40 C 0.3086(2) 0.76884(17) 0.12160(13) 0.0392(5) Uani 1 1 d .
H40 H 0.2371 0.7765 0.1226 0.047 Uiso 1 1 calc R
C41 C 0.35395(18) 0.69807(16) 0.17340(12) 0.0342(5) Uani 1 1 d .
H41 H 0.3126 0.6576 0.2087 0.041 Uiso 1 1 calc R
C42 C 0.3150(3) 0.9049(2) 0.01168(16) 0.0606(7) Uani 1 1 d .
H42A H 0.3023 0.9607 0.0512 0.091 Uiso 1 1 calc R
H42B H 0.2441 0.8649 -0.0296 0.091 Uiso 1 1 calc R
H42C H 0.3654 0.9382 -0.0230 0.091 Uiso 1 1 calc R
C43 C 0.43175(16) 0.49591(14) 0.21175(11) 0.0265(4) Uani 1 1 d .
C44 C 0.36561(19) 0.45577(16) 0.26732(13) 0.0374(5) Uani 1 1 d .
H44 H 0.3677 0.4997 0.3200 0.045 Uiso 1 1 calc R
C45 C 0.2965(2) 0.35241(17) 0.24700(14) 0.0440(5) Uani 1 1 d .
H45 H 0.2525 0.3270 0.2863 0.053 Uiso 1 1 calc R
C46 C 0.29029(19) 0.28541(15) 0.17076(13) 0.0393(5) Uani 1 1 d .
C47 C 0.3547(2) 0.32605(16) 0.11451(13) 0.0392(5) Uani 1 1 d .
H47 H 0.3512 0.2825 0.0612 0.047 Uiso 1 1 calc R
C48 C 0.42439(18) 0.42928(15) 0.13449(12) 0.0332(4) Uani 1 1 d .
H48 H 0.4677 0.4548 0.0947 0.040 Uiso 1 1 calc R
C49 C 0.2191(2) 0.17076(18) 0.15140(17) 0.0594(7) Uani 1 1 d .
H49A H 0.2611 0.1241 0.1834 0.089 Uiso 1 1 calc R
H49B H 0.1984 0.1469 0.0865 0.089 Uiso 1 1 calc R
H49C H 0.1519 0.1672 0.1718 0.089 Uiso 1 1 calc R
C50 C 0.7390(2) 0.4068(2) 0.55205(16) 0.0537(6) Uani 1 1 d .
H50 H 0.6690 0.4008 0.5110 0.064 Uiso 1 1 calc R
C51 C 0.7494(2) 0.33830(18) 0.61579(15) 0.0464(6) Uani 1 1 d .
H51 H 0.6863 0.2843 0.6183 0.056 Uiso 1 1 calc R
C52 C 0.8491(2) 0.34674(18) 0.67552(16) 0.0474(6) Uani 1 1 d .
H52 H 0.8553 0.2988 0.7194 0.057 Uiso 1 1 calc R
C53 C 0.9404(2) 0.4243(2) 0.67230(19) 0.0600(7) Uani 1 1 d .
H53 H 1.0098 0.4310 0.7144 0.072 Uiso 1 1 calc R
C54 C 0.9313(3) 0.4927(2) 0.6078(2) 0.0677(8) Uani 1 1 d .
H54 H 0.9948 0.5458 0.6048 0.081 Uiso 1 1 calc R
C55 C 0.8308(3) 0.48426(19) 0.54794(18) 0.0613(7) Uani 1 1 d .
H55 H 0.8245 0.5317 0.5037 0.074 Uiso 1 1 calc R
C56 C -0.0073(3) 0.3349(3) 0.1399(3) 0.1038(12) Uani 1 1 d .
H56A H 0.0494 0.3202 0.1891 0.156 Uiso 1 1 calc R
H56B H -0.0416 0.2701 0.0961 0.156 Uiso 1 1 calc R
H56C H -0.0642 0.3562 0.1641 0.156 Uiso 1 1 calc R
C57 C 0.0458(5) 0.4244(5) 0.0943(4) 0.162(2) Uani 1 1 d .
H57A H 0.0839 0.4866 0.1413 0.195 Uiso 1 1 calc R
H57B H 0.1043 0.4009 0.0725 0.195 Uiso 1 1 calc R
C58 C -0.0150(5) 0.4604(4) 0.0257(3) 0.139(2) Uani 1 1 d .
H58A H -0.0733 0.4811 0.0496 0.166 Uiso 1 1 calc R
H58B H -0.0537 0.3956 -0.0186 0.166 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
N3 Ti1 N1 101.49(6) .
N3 Ti1 N5 96.74(7) .
N1 Ti1 N5 99.03(6) .
N3 Ti1 C34 120.10(7) .
N1 Ti1 C34 89.02(7) .
N5 Ti1 C34 139.99(6) .
N3 Ti1 C31 101.23(7) .
N1 Ti1 C31 145.71(7) .
N5 Ti1 C31 103.42(6) .
C34 Ti1 C31 57.28(7) .
N3 Ti1 C30 94.09(7) .
N1 Ti1 C30 118.17(7) .
N5 Ti1 C30 138.13(6) .
C34 Ti1 C30 34.64(6) .
C31 Ti1 C30 34.72(6) .
N3 Ti1 C33 151.43(7) .
N1 Ti1 C33 92.36(7) .
N5 Ti1 C33 105.71(6) .
C34 Ti1 C33 34.46(6) .
C31 Ti1 C33 56.83(7) .
C30 Ti1 C33 57.36(6) .
N3 Ti1 C32 133.46(7) .
N1 Ti1 C32 123.74(7) .
N5 Ti1 C32 87.20(6) .
C34 Ti1 C32 56.81(7) .
C31 Ti1 C32 34.04(6) .
C30 Ti1 C32 57.10(6) .
C33 Ti1 C32 33.88(7) .
N2 N1 Ti1 131.55(12) .
C7 N2 N1 118.05(14) .
C7 N2 C1 123.77(15) .
N1 N2 C1 116.44(14) .
N4 N3 Ti1 170.26(13) .
N3 N4 C13 116.57(14) .
N3 N4 C19 118.68(14) .
C13 N4 C19 124.33(14) .
C25 N5 C29 117.04(17) .
C25 N5 Ti1 121.45(13) .
C29 N5 Ti1 120.68(12) .
C2 C1 C6 118.70(17) .
C2 C1 N2 120.75(17) .
C6 C1 N2 120.47(18) .
C1 C2 C3 120.15(19) .
C4 C3 C2 120.4(2) .
C5 C4 C3 119.82(19) .
C4 C5 C6 120.1(2) .
C5 C6 C1 120.8(2) .
N2 C7 C8 122.43(16) .
N2 C7 C12 119.41(16) .
C8 C7 C12 118.13(16) .
C9 C8 C7 120.37(18) .
C10 C9 C8 121.46(19) .
C11 C10 C9 118.41(18) .
C10 C11 C12 121.62(18) .
C11 C12 C7 120.00(17) .
C18 C13 C14 119.07(17) .
C18 C13 N4 119.14(16) .
C14 C13 N4 121.67(18) .
C15 C14 C13 119.3(2) .
C16 C15 C14 121.3(2) .
C17 C16 C15 119.37(19) .
C16 C17 C18 120.3(2) .
C17 C18 C13 120.54(19) .
C24 C19 C20 118.76(17) .
C24 C19 N4 121.73(16) .
C20 C19 N4 119.41(16) .
C21 C20 C19 120.49(18) .
C22 C21 C20 120.55(19) .
C21 C22 C23 119.37(19) .
C22 C23 C24 120.96(19) .
C23 C24 C19 119.86(18) .
N5 C25 C26 122.90(19) .
C25 C26 C27 119.09(19) .
C28 C27 C26 118.7(2) .
C27 C28 C29 119.0(2) .
N5 C29 C28 123.23(18) .
C34 C30 C31 106.85(15) .
C34 C30 C35 128.66(16) .
C31 C30 C35 124.48(16) .
C34 C30 Ti1 72.28(10) .
C31 C30 Ti1 72.57(11) .
C35 C30 Ti1 121.31(12) .
C32 C31 C30 108.61(16) .
C32 C31 Ti1 74.58(11) .
C30 C31 Ti1 72.71(10) .
C31 C32 C33 108.25(16) .
C31 C32 Ti1 71.38(10) .
C33 C32 Ti1 72.66(10) .
C32 C33 C34 107.64(16) .
C32 C33 Ti1 73.46(11) .
C34 C33 Ti1 71.25(10) .
C30 C34 C33 108.62(16) .
C30 C34 Ti1 73.08(11) .
C33 C34 Ti1 74.29(12) .
C30 C35 C36 112.59(14) .
C30 C35 C43 112.44(14) .
C36 C35 C43 111.18(15) .
C41 C36 C37 117.98(17) .
C41 C36 C35 121.49(16) .
C37 C36 C35 120.52(18) .
C36 C37 C38 120.7(2) .
C39 C38 C37 121.60(19) .
C38 C39 C40 117.61(18) .
C38 C39 C42 122.1(2) .
C40 C39 C42 120.3(2) .
C41 C40 C39 121.2(2) .
C36 C41 C40 120.88(18) .
C44 C43 C48 117.44(18) .
C44 C43 C35 123.27(16) .
C48 C43 C35 119.28(16) .
C45 C44 C43 121.01(18) .
C46 C45 C44 121.61(19) .
C47 C46 C45 117.40(19) .
C47 C46 C49 121.2(2) .
C45 C46 C49 121.4(2) .
C46 C47 C48 121.35(18) .
C47 C48 C43 121.17(18) .
C51 C50 C55 119.5(2) .
C52 C51 C50 120.8(2) .
C51 C52 C53 119.9(2) .
C52 C53 C54 119.8(3) .
C55 C54 C53 120.1(2) .
C54 C55 C50 119.8(2) .
C58 C57 C56 120.9(6) .
C57 C58 C58 130.9(7) 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N3 1.7376(14) .
Ti1 N1 1.9678(15) .
Ti1 N5 2.2111(16) .
Ti1 C34 2.3796(19) .
Ti1 C31 2.3882(18) .
Ti1 C30 2.3900(19) .
Ti1 C33 2.4190(19) .
Ti1 C32 2.4294(18) .
N1 N2 1.415(2) .
N2 C7 1.402(2) .
N2 C1 1.427(2) .
N3 N4 1.372(2) .
N4 C13 1.416(2) .
N4 C19 1.423(2) .
N5 C25 1.347(2) .
N5 C29 1.349(2) .
C1 C2 1.384(3) .
C1 C6 1.398(3) .
C2 C3 1.397(3) .
C3 C4 1.378(3) .
C4 C5 1.378(3) .
C5 C6 1.384(3) .
C7 C8 1.405(3) .
C7 C12 1.408(3) .
C8 C9 1.389(3) .
C9 C10 1.384(3) .
C10 C11 1.383(3) .
C11 C12 1.393(3) .
C13 C18 1.400(3) .
C13 C14 1.400(3) .
C14 C15 1.390(3) .
C15 C16 1.389(4) .
C16 C17 1.377(3) .
C17 C18 1.391(3) .
C19 C24 1.398(3) .
C19 C20 1.399(3) .
C20 C21 1.386(3) .
C21 C22 1.381(3) .
C22 C23 1.382(3) .
C23 C24 1.390(3) .
C25 C26 1.385(3) .
C26 C27 1.386(3) .
C27 C28 1.377(3) .
C28 C29 1.383(3) .
C30 C34 1.420(3) .
C30 C31 1.426(3) .
C30 C35 1.522(2) .
C31 C32 1.411(3) .
C32 C33 1.413(3) .
C33 C34 1.422(3) .
C35 C36 1.529(2) .
C35 C43 1.531(3) .
C36 C41 1.389(3) .
C36 C37 1.392(3) .
C37 C38 1.395(3) .
C38 C39 1.379(3) .
C39 C40 1.397(3) .
C39 C42 1.517(3) .
C40 C41 1.391(3) .
C43 C44 1.391(3) .
C43 C48 1.393(3) .
C44 C45 1.390(3) .
C45 C46 1.387(3) .
C46 C47 1.387(3) .
C46 C49 1.517(3) .
C47 C48 1.391(3) .
C50 C51 1.371(3) .
C50 C55 1.377(4) .
C51 C52 1.362(3) .
C52 C53 1.369(4) .
C53 C54 1.379(4) .
C54 C55 1.370(4) .
C56 C57 1.510(6) .
C57 C58 1.336(6) .
C58 C58 1.380(8) 2_565
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_4
N3 Ti1 N1 N2 158.37(15) .
N5 Ti1 N1 N2 -102.80(15) .
C34 Ti1 N1 N2 37.82(15) .
C31 Ti1 N1 N2 27.8(2) .
C30 Ti1 N1 N2 57.34(17) .
C33 Ti1 N1 N2 3.51(16) .
C32 Ti1 N1 N2 -10.13(19) .
Ti1 N1 N2 C7 -118.88(16) .
Ti1 N1 N2 C1 75.6(2) .
N3 Ti1 N5 C25 171.29(13) .
N1 Ti1 N5 C25 68.47(14) .
C34 Ti1 N5 C25 -30.88(17) .
C31 Ti1 N5 C25 -85.43(14) .
C30 Ti1 N5 C25 -84.86(15) .
C33 Ti1 N5 C25 -26.57(14) .
C32 Ti1 N5 C25 -55.26(14) .
N3 Ti1 N5 C29 2.01(14) .
N1 Ti1 N5 C29 -100.81(13) .
C34 Ti1 N5 C29 159.84(13) .
C31 Ti1 N5 C29 105.29(13) .
C30 Ti1 N5 C29 105.86(14) .
C33 Ti1 N5 C29 164.15(13) .
C32 Ti1 N5 C29 135.46(14) .
C7 N2 C1 C2 -126.9(2) .
N1 N2 C1 C2 37.8(2) .
C7 N2 C1 C6 56.6(3) .
N1 N2 C1 C6 -138.72(17) .
C6 C1 C2 C3 -0.5(3) .
N2 C1 C2 C3 -177.11(16) .
C1 C2 C3 C4 0.5(3) .
C2 C3 C4 C5 -0.3(3) .
C3 C4 C5 C6 0.3(3) .
C4 C5 C6 C1 -0.4(3) .
C2 C1 C6 C5 0.5(3) .
N2 C1 C6 C5 177.08(17) .
N1 N2 C7 C8 -159.46(17) .
C1 N2 C7 C8 5.0(3) .
N1 N2 C7 C12 18.4(3) .
C1 N2 C7 C12 -177.18(18) .
N2 C7 C8 C9 177.90(19) .
C12 C7 C8 C9 0.0(3) .
C7 C8 C9 C10 -0.6(3) .
C8 C9 C10 C11 0.6(3) .
C9 C10 C11 C12 0.1(3) .
C10 C11 C12 C7 -0.7(3) .
N2 C7 C12 C11 -177.31(18) .
C8 C7 C12 C11 0.6(3) .
N3 N4 C13 C18 -27.1(3) .
C19 N4 C13 C18 145.34(19) .
N3 N4 C13 C14 148.89(18) .
C19 N4 C13 C14 -38.6(3) .
C18 C13 C14 C15 0.5(3) .
N4 C13 C14 C15 -175.58(19) .
C13 C14 C15 C16 0.1(3) .
C14 C15 C16 C17 -0.6(4) .
C15 C16 C17 C18 0.5(3) .
C16 C17 C18 C13 0.0(3) .
C14 C13 C18 C17 -0.5(3) .
N4 C13 C18 C17 175.61(18) .
N3 N4 C19 C24 147.28(18) .
C13 N4 C19 C24 -25.1(3) .
N3 N4 C19 C20 -29.1(3) .
C13 N4 C19 C20 158.57(18) .
C24 C19 C20 C21 -0.3(3) .
N4 C19 C20 C21 176.22(19) .
C19 C20 C21 C22 0.0(3) .
C20 C21 C22 C23 0.4(3) .
C21 C22 C23 C24 -0.5(3) .
C22 C23 C24 C19 0.3(3) .
C20 C19 C24 C23 0.1(3) .
N4 C19 C24 C23 -176.27(19) .
C29 N5 C25 C26 1.2(3) .
Ti1 N5 C25 C26 -168.48(14) .
N5 C25 C26 C27 -1.3(3) .
C25 C26 C27 C28 0.4(3) .
C26 C27 C28 C29 0.6(3) .
C25 N5 C29 C28 -0.2(3) .
Ti1 N5 C29 C28 169.56(14) .
C27 C28 C29 N5 -0.7(3) .
N3 Ti1 C30 C34 -141.35(10) .
N1 Ti1 C30 C34 -35.99(12) .
N5 Ti1 C30 C34 113.83(11) .
C31 Ti1 C30 C34 114.79(14) .
C33 Ti1 C30 C34 37.30(10) .
C32 Ti1 C30 C34 77.84(11) .
N3 Ti1 C30 C31 103.87(11) .
N1 Ti1 C30 C31 -150.78(10) .
N5 Ti1 C30 C31 -0.96(14) .
C34 Ti1 C30 C31 -114.79(14) .
C33 Ti1 C30 C31 -77.49(11) .
C32 Ti1 C30 C31 -36.95(11) .
N3 Ti1 C30 C35 -16.37(14) .
N1 Ti1 C30 C35 88.99(14) .
N5 Ti1 C30 C35 -121.19(13) .
C34 Ti1 C30 C35 124.98(18) .
C31 Ti1 C30 C35 -120.23(19) .
C33 Ti1 C30 C35 162.28(16) .
C32 Ti1 C30 C35 -157.18(17) .
C34 C30 C31 C32 1.9(2) .
C35 C30 C31 C32 -177.06(17) .
Ti1 C30 C31 C32 66.50(14) .
C34 C30 C31 Ti1 -64.63(12) .
C35 C30 C31 Ti1 116.43(18) .
N3 Ti1 C31 C32 163.51(12) .
N1 Ti1 C31 C32 -65.82(16) .
N5 Ti1 C31 C32 63.71(12) .
C34 Ti1 C31 C32 -77.79(12) .
C30 Ti1 C31 C32 -115.63(16) .
C33 Ti1 C31 C32 -36.46(12) .
N3 Ti1 C31 C30 -80.85(11) .
N1 Ti1 C31 C30 49.82(15) .
N5 Ti1 C31 C30 179.34(10) .
C34 Ti1 C31 C30 37.84(10) .
C33 Ti1 C31 C30 79.17(12) .
C32 Ti1 C31 C30 115.63(16) .
C30 C31 C32 C33 -1.5(2) .
Ti1 C31 C32 C33 63.75(13) .
C30 C31 C32 Ti1 -65.28(13) .
N3 Ti1 C32 C31 -22.55(16) .
N1 Ti1 C32 C31 141.83(11) .
N5 Ti1 C32 C31 -119.18(12) .
C34 Ti1 C32 C31 79.31(12) .
C30 Ti1 C32 C31 37.70(11) .
C33 Ti1 C32 C31 116.83(17) .
N3 Ti1 C32 C33 -139.38(12) .
N1 Ti1 C32 C33 25.00(14) .
N5 Ti1 C32 C33 124.00(12) .
C34 Ti1 C32 C33 -37.51(11) .
C31 Ti1 C32 C33 -116.83(17) .
C30 Ti1 C32 C33 -79.12(12) .
C31 C32 C33 C34 0.6(2) .
Ti1 C32 C33 C34 63.49(13) .
C31 C32 C33 Ti1 -62.93(13) .
N3 Ti1 C33 C32 81.10(18) .
N1 Ti1 C33 C32 -159.40(12) .
N5 Ti1 C33 C32 -59.34(12) .
C34 Ti1 C33 C32 115.77(16) .
C31 Ti1 C33 C32 36.64(11) .
C30 Ti1 C33 C32 78.27(12) .
N3 Ti1 C33 C34 -34.66(19) .
N1 Ti1 C33 C34 84.83(11) .
N5 Ti1 C33 C34 -175.10(10) .
C31 Ti1 C33 C34 -79.12(12) .
C30 Ti1 C33 C34 -37.50(10) .
C32 Ti1 C33 C34 -115.77(16) .
C31 C30 C34 C33 -1.5(2) .
C35 C30 C34 C33 177.36(18) .
Ti1 C30 C34 C33 -66.35(13) .
C31 C30 C34 Ti1 64.83(13) .
C35 C30 C34 Ti1 -116.29(19) .
C32 C33 C34 C30 0.6(2) .
Ti1 C33 C34 C30 65.56(13) .
C32 C33 C34 Ti1 -64.95(14) .
N3 Ti1 C34 C30 46.06(12) .
N1 Ti1 C34 C30 148.79(10) .
N5 Ti1 C34 C30 -108.27(11) .
C31 Ti1 C34 C30 -37.92(10) .
C33 Ti1 C34 C30 -115.61(15) .
C32 Ti1 C34 C30 -78.75(11) .
N3 Ti1 C34 C33 161.67(11) .
N1 Ti1 C34 C33 -95.60(11) .
N5 Ti1 C34 C33 7.34(16) .
C31 Ti1 C34 C33 77.69(12) .
C30 Ti1 C34 C33 115.61(15) .
C32 Ti1 C34 C33 36.86(11) .
C34 C30 C35 C36 4.2(3) .
C31 C30 C35 C36 -177.10(17) .
Ti1 C30 C35 C36 -87.53(18) .
C34 C30 C35 C43 -122.33(19) .
C31 C30 C35 C43 56.4(2) .
Ti1 C30 C35 C43 145.93(13) .
C30 C35 C36 C41 -74.0(2) .
C43 C35 C36 C41 53.2(2) .
C30 C35 C36 C37 106.49(19) .
C43 C35 C36 C37 -126.30(18) .
C41 C36 C37 C38 0.3(3) .
C35 C36 C37 C38 179.77(17) .
C36 C37 C38 C39 0.4(3) .
C37 C38 C39 C40 -0.4(3) .
C37 C38 C39 C42 179.9(2) .
C38 C39 C40 C41 -0.1(3) .
C42 C39 C40 C41 179.55(19) .
C37 C36 C41 C40 -0.8(3) .
C35 C36 C41 C40 179.71(18) .
C39 C40 C41 C36 0.7(3) .
C30 C35 C43 C44 26.5(3) .
C36 C35 C43 C44 -100.8(2) .
C30 C35 C43 C48 -154.12(17) .
C36 C35 C43 C48 78.6(2) .
C48 C43 C44 C45 1.1(3) .
C35 C43 C44 C45 -179.51(19) .
C43 C44 C45 C46 -0.2(4) .
C44 C45 C46 C47 -0.9(3) .
C44 C45 C46 C49 176.9(2) .
C45 C46 C47 C48 1.1(3) .
C49 C46 C47 C48 -176.7(2) .
C46 C47 C48 C43 -0.2(3) .
C44 C43 C48 C47 -0.9(3) .
C35 C43 C48 C47 179.69(18) .
C55 C50 C51 C52 0.6(3) .
C50 C51 C52 C53 0.0(3) .
C51 C52 C53 C54 -0.8(4) .
C52 C53 C54 C55 1.0(4) .
C53 C54 C55 C50 -0.4(4) .
C51 C50 C55 C54 -0.4(4) .
C56 C57 C58 C58 -179.7(6) 2_565
