#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/09/2010906.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010906
loop_
_publ_author_name
'Ellis, Dianne D.'
'Spek, Anthony L.'
_publ_section_title
'[η⁵,σ-3,3-Dimethyl-1-(2,3,4,5-tetramethylcyclopentadienyl)but-1-en-2-amino](η⁵-pentamethylcyclopentadienyl)titanium'
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              558
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270100002158
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ti(C10 H15 )(C15 H23 N)]'
_chemical_formula_moiety         'C25 H38 N Ti'
_chemical_formula_sum            'C25 H38 N Ti'
_chemical_formula_weight         400.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.59(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.518(9)
_cell_length_b                   13.701(7)
_cell_length_c                   23.924(4)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      11.4
_cell_volume                     4561(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf Nonius CAD-4F'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0589
_diffrn_reflns_av_sigmaI/netI    .0743
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .465
_refine_diff_density_min         -.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          .0995
_refine_ls_R_factor_gt           .0555
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0616P)²+21.1265] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1616
_reflns_number_gt                2813
_reflns_number_total             4006
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1577.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010906
_cod_database_fobs_code          2010906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ti1 .22744(5) .06096(5) .13174(3) .0116(2) Uani d . 1 . . Ti
N1 .2565(2) -.0178(3) .06844(15) .0143(7) Uani d . 1 . . N
H1A .267(3) -.077(3) .0758(19) .017 Uiso d . 1 . . H
C19 .1914(3) -.0953(3) .16305(16) .0136(8) Uani d . 1 . . C
C16 .2895(3) .0073(3) .23023(16) .0126(8) Uani d . 1 . . C
C17 .1933(3) .0360(3) .22343(17) .0156(9) Uani d . 1 . . C
C11 .2711(3) .0192(3) .01743(17) .0149(9) Uani d . 1 . . C
C21 .3770(3) .0469(3) .27424(18) .0215(9) Uani d . 1 . . C
H21A .3594 .1050 .2927 .032 Uiso calc R 1 . . H
H21B .4255 .0643 .2547 .032 Uiso calc R 1 . . H
H21C .4031 -.0028 .3040 .032 Uiso calc R 1 . . H
C5 .3103(3) .1977(3) .11321(17) .0155(9) Uani d . 1 . . C
C18 .1314(3) -.0266(3) .18047(17) .0155(9) Uani d . 1 . . C
C2 .1481(3) .1813(3) .06646(18) .0168(9) Uani d . 1 . . C
C6 .0562(3) .1605(3) .01976(19) .0251(10) Uani d . 1 . . C
H6A .0057 .1437 .0379 .038 Uiso calc R 1 . . H
H6B .0661 .1058 -.0043 .038 Uiso calc R 1 . . H
H6C .0368 .2185 -.0048 .038 Uiso calc R 1 . . H
C20 .2883(3) -.0746(3) .19294(17) .0141(8) Uani d . 1 . . C
C25 .3759(3) -.1293(3) .18913(18) .0179(9) Uani d . 1 . . C
H25A .4010 -.1684 .2245 .027 Uiso calc R 1 . . H
H25B .4251 -.0828 .1854 .027 Uiso calc R 1 . . H
H25C .3588 -.1724 .1550 .027 Uiso calc R 1 . . H
C1 .2420(3) .1675(3) .05978(17) .0145(8) Uani d . 1 . . C
C10 .2640(3) .1164(3) .01153(18) .0161(9) Uani d . 1 . . C
H10 .268(3) .155(3) -.0263(19) .019 Uiso d . 1 . . H
C4 .2580(3) .2333(3) .15124(18) .0168(9) Uani d . 1 . . C
C3 .1585(3) .2230(3) .12196(18) .0177(9) Uani d . 1 . . C
C12 .2905(3) -.0515(3) -.02726(17) .0168(9) Uani d . 1 . . C
C22 .1592(3) .1068(3) .26082(19) .0212(9) Uani d . 1 . . C
H22A .1529 .0734 .2958 .032 Uiso calc R 1 . . H
H22B .0966 .1333 .2388 .032 Uiso calc R 1 . . H
H22C .2057 .1602 .2724 .032 Uiso calc R 1 . . H
C23 .0243(3) -.0278(3) .16329(19) .0222(10) Uani d . 1 . . C
H23A -.0004 -.0468 .1222 .033 Uiso calc R 1 . . H
H23B .0004 .0373 .1688 .033 Uiso calc R 1 . . H
H23C .0024 -.0749 .1876 .033 Uiso calc R 1 . . H
C14 .2032(3) -.1196(3) -.04947(19) .0218(10) Uani d . 1 . . C
H14A .1926 -.1560 -.0166 .033 Uiso calc R 1 . . H
H14B .2155 -.1655 -.0779 .033 Uiso calc R 1 . . H
H14C .1460 -.0807 -.0680 .033 Uiso calc R 1 . . H
C24 .1547(3) -.1810(3) .12336(18) .0179(9) Uani d . 1 . . C
H24A .2082 -.2112 .1124 .027 Uiso calc R 1 . . H
H24B .1062 -.1585 .0882 .027 Uiso calc R 1 . . H
H24C .1259 -.2290 .1437 .027 Uiso calc R 1 . . H
C15 .3812(3) -.1111(3) .0012(2) .0243(10) Uani d . 1 . . C
H15A .4357 -.0669 .0162 .036 Uiso calc R 1 . . H
H15B .3948 -.1549 -.0278 .036 Uiso calc R 1 . . H
H15C .3710 -.1498 .0334 .036 Uiso calc R 1 . . H
C7 .0764(3) .2612(3) .14249(19) .0256(10) Uani d . 1 . . C
H7A .0514 .3213 .1213 .038 Uiso calc R 1 . . H
H7B .0991 .2751 .1844 .038 Uiso calc R 1 . . H
H7C .0252 .2122 .1351 .038 Uiso calc R 1 . . H
C9 .4171(3) .1978(3) .12392(19) .0232(10) Uani d . 1 . . C
H9A .4372 .2604 .1114 .035 Uiso calc R 1 . . H
H9B .4354 .1447 .1018 .035 Uiso calc R 1 . . H
H9C .4486 .1884 .1656 .035 Uiso calc R 1 . . H
C13 .3061(4) .0035(3) -.07978(19) .0262(10) Uani d . 1 . . C
H13A .2495 .0437 -.0978 .039 Uiso calc R 1 . . H
H13B .3159 -.0435 -.1084 .039 Uiso calc R 1 . . H
H13C .3629 .0455 -.0667 .039 Uiso calc R 1 . . H
C8 .3023(3) .2856(3) .20729(19) .0253(10) Uani d . 1 . . C
H8A .3122 .3543 .1992 .038 Uiso calc R 1 . . H
H8B .3642 .2555 .2272 .038 Uiso calc R 1 . . H
H8C .2594 .2813 .2323 .038 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti .2776 .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_publ_flag
N1 Ti1 C1 72.12(14) ?
N1 Ti1 C5 93.31(14) ?
C1 Ti1 C5 36.01(14) ?
N1 Ti1 C2 92.58(14) ?
C1 Ti1 C2 35.82(14) ?
C5 Ti1 C2 59.30(15) ?
N1 Ti1 C20 85.59(14) ?
C1 Ti1 C20 148.88(14) ?
C5 Ti1 C20 128.57(14) ?
C2 Ti1 C20 171.97(14) ?
N1 Ti1 C19 82.28(14) ?
C1 Ti1 C19 151.51(14) ?
C5 Ti1 C19 162.63(14) ?
C2 Ti1 C19 137.39(15) ?
C20 Ti1 C19 34.62(13) ?
N1 Ti1 C18 112.24(14) ?
C1 Ti1 C18 150.84(14) ?
C5 Ti1 C18 154.43(14) ?
C2 Ti1 C18 115.91(15) ?
C20 Ti1 C18 58.04(14) ?
C19 Ti1 C18 34.82(13) ?
N1 Ti1 C16 118.67(14) ?
C1 Ti1 C16 147.25(14) ?
C5 Ti1 C16 111.41(14) ?
C2 Ti1 C16 148.52(14) ?
C20 Ti1 C16 34.97(13) ?
C19 Ti1 C16 57.70(14) ?
C18 Ti1 C16 57.98(14) ?
N1 Ti1 C17 139.10(14) ?
C1 Ti1 C17 148.71(14) ?
C5 Ti1 C17 122.55(14) ?
C2 Ti1 C17 121.27(14) ?
C20 Ti1 C17 57.57(13) ?
C19 Ti1 C17 57.53(13) ?
C18 Ti1 C17 34.97(14) ?
C16 Ti1 C17 34.31(13) ?
N1 Ti1 C3 126.35(14) ?
C1 Ti1 C3 58.11(14) ?
C5 Ti1 C3 57.77(14) ?
C2 Ti1 C3 34.52(14) ?
C20 Ti1 C3 148.06(14) ?
C19 Ti1 C3 137.34(14) ?
C18 Ti1 C3 103.06(14) ?
C16 Ti1 C3 114.05(14) ?
C17 Ti1 C3 91.82(14) ?
N1 Ti1 C4 127.22(14) ?
C1 Ti1 C4 58.51(14) ?
C5 Ti1 C4 34.83(14) ?
C2 Ti1 C4 57.95(14) ?
C20 Ti1 C4 128.91(14) ?
C19 Ti1 C4 149.57(14) ?
C18 Ti1 C4 119.83(14) ?
C16 Ti1 C4 96.52(14) ?
C17 Ti1 C4 92.14(14) ?
C3 Ti1 C4 34.14(14) ?
C11 N1 Ti1 125.8(3) y
C11 N1 H1A 118(3) ?
Ti1 N1 H1A 115(3) ?
C20 C19 C18 108.9(3) ?
C20 C19 C24 126.6(4) ?
C18 C19 C24 124.3(4) ?
C20 C19 Ti1 72.6(2) ?
C18 C19 Ti1 72.8(2) ?
C24 C19 Ti1 125.0(3) ?
C17 C16 C20 108.1(3) ?
C17 C16 C21 126.2(4) ?
C20 C16 C21 125.3(4) ?
C17 C16 Ti1 73.7(2) ?
C20 C16 Ti1 72.1(2) ?
C21 C16 Ti1 125.9(3) ?
C16 C17 C18 108.1(3) ?
C16 C17 C22 126.6(4) ?
C18 C17 C22 124.5(4) ?
C16 C17 Ti1 72.0(2) ?
C18 C17 Ti1 71.5(2) ?
C22 C17 Ti1 129.9(3) ?
C10 C11 N1 115.3(4) y
C10 C11 C12 125.5(4) y
N1 C11 C12 119.2(4) y
C16 C21 H21A 109.5 ?
C16 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C16 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C4 C5 C1 108.0(4) ?
C4 C5 C9 127.1(4) ?
C1 C5 C9 124.8(4) ?
C4 C5 Ti1 75.9(2) ?
C1 C5 Ti1 71.1(2) ?
C9 C5 Ti1 122.2(3) ?
C19 C18 C17 107.1(3) ?
C19 C18 C23 126.1(4) ?
C17 C18 C23 126.4(4) ?
C19 C18 Ti1 72.4(2) ?
C17 C18 Ti1 73.5(2) ?
C23 C18 Ti1 125.6(3) ?
C3 C2 C1 108.0(4) ?
C3 C2 C6 127.5(4) ?
C1 C2 C6 124.4(4) ?
C3 C2 Ti1 75.9(2) ?
C1 C2 Ti1 71.2(2) ?
C6 C2 Ti1 121.8(3) ?
C2 C6 H6A 109.5 ?
C2 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C2 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
C19 C20 C16 107.8(3) ?
C19 C20 C25 127.4(4) ?
C16 C20 C25 124.7(4) ?
C19 C20 Ti1 72.7(2) ?
C16 C20 Ti1 73.0(2) ?
C25 C20 Ti1 121.7(3) ?
C20 C25 H25A 109.5 ?
C20 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C20 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C2 C1 C5 107.5(3) ?
C2 C1 C10 125.6(4) ?
C5 C1 C10 126.1(4) ?
C2 C1 Ti1 73.0(2) ?
C5 C1 Ti1 72.9(2) ?
C10 C1 Ti1 111.9(3) ?
C11 C10 C1 114.9(4) ?
C11 C10 H10 124(2) ?
C1 C10 H10 121(2) ?
C3 C4 C5 107.6(4) ?
C3 C4 C8 127.3(4) ?
C5 C4 C8 124.5(4) ?
C3 C4 Ti1 72.8(2) ?
C5 C4 Ti1 69.2(2) ?
C8 C4 Ti1 130.4(3) ?
C2 C3 C4 108.9(4) ?
C2 C3 C7 124.3(4) ?
C4 C3 C7 126.3(4) ?
C2 C3 Ti1 69.5(2) ?
C4 C3 Ti1 73.1(2) ?
C7 C3 Ti1 129.1(3) ?
C11 C12 C15 109.5(3) ?
C11 C12 C13 111.2(3) ?
C15 C12 C13 108.4(3) ?
C11 C12 C14 109.1(3) ?
C15 C12 C14 110.3(4) ?
C13 C12 C14 108.3(3) ?
C17 C22 H22A 109.5 ?
C17 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C17 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C18 C23 H23A 109.5 ?
C18 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C18 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C12 C14 H14A 109.5 ?
C12 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C12 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C19 C24 H24A 109.5 ?
C19 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C19 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C12 C15 H15A 109.5 ?
C12 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C12 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C3 C7 H7A 109.5 ?
C3 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C3 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C5 C9 H9A 109.5 ?
C5 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C5 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C4 C8 H8A 109.5 ?
C4 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C4 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
Cg1 Ti1 Cg2 147.0 y
Cg1 Ti1 N1 103.8 y
Cg2 Ti1 N1 109.1 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 N1 . 2.000(3) y
Ti1 C1 . 2.312(4) y
Ti1 C5 . 2.336(4) y
Ti1 C2 . 2.336(4) y
Ti1 C20 . 2.374(4) y
Ti1 C19 . 2.375(4) y
Ti1 C18 . 2.381(4) y
Ti1 C16 . 2.386(4) y
Ti1 C17 . 2.407(4) y
Ti1 C3 . 2.419(4) y
Ti1 C4 . 2.423(4) y
N1 C11 . 1.393(5) y
N1 H1A . .83(5) y
C19 C20 . 1.413(5) ?
C19 C18 . 1.423(6) ?
C19 C24 . 1.509(6) ?
C16 C17 . 1.414(5) ?
C16 C20 . 1.430(6) ?
C16 C21 . 1.501(5) ?
C17 C18 . 1.439(6) ?
C17 C22 . 1.497(6) ?
C11 C10 . 1.339(6) y
C11 C12 . 1.527(6) ?
C21 H21A . .9800 ?
C21 H21B . .9800 ?
C21 H21C . .9800 ?
C5 C4 . 1.426(6) ?
C5 C1 . 1.437(6) ?
C5 C9 . 1.498(6) ?
C18 C23 . 1.491(6) ?
C2 C3 . 1.413(6) ?
C2 C1 . 1.429(6) ?
C2 C6 . 1.503(6) ?
C6 H6A . .9800 ?
C6 H6B . .9800 ?
C6 H6C . .9800 ?
C20 C25 . 1.501(5) ?
C25 H25A . .9800 ?
C25 H25B . .9800 ?
C25 H25C . .9800 ?
C1 C10 . 1.462(6) y
C10 H10 . 1.06(4) y
C4 C3 . 1.421(6) ?
C4 C8 . 1.494(6) ?
C3 C7 . 1.508(6) ?
C12 C15 . 1.534(6) ?
C12 C13 . 1.536(6) ?
C12 C14 . 1.541(6) ?
C22 H22A . .9800 ?
C22 H22B . .9800 ?
C22 H22C . .9800 ?
C23 H23A . .9800 ?
C23 H23B . .9800 ?
C23 H23C . .9800 ?
C14 H14A . .9800 ?
C14 H14B . .9800 ?
C14 H14C . .9800 ?
C24 H24A . .9800 ?
C24 H24B . .9800 ?
C24 H24C . .9800 ?
C15 H15A . .9800 ?
C15 H15B . .9800 ?
C15 H15C . .9800 ?
C7 H7A . .9800 ?
C7 H7B . .9800 ?
C7 H7C . .9800 ?
C9 H9A . .9800 ?
C9 H9B . .9800 ?
C9 H9C . .9800 ?
C13 H13A . .9800 ?
C13 H13B . .9800 ?
C13 H13C . .9800 ?
C8 H8A . .9800 ?
C8 H8B . .9800 ?
C8 H8C . .9800 ?
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_publ_flag
C1 Ti1 N1 C11 .5(3) ?
C5 Ti1 N1 C11 -29.1(3) ?
C2 Ti1 N1 C11 30.3(3) ?
C20 Ti1 N1 C11 -157.5(3) ?
C19 Ti1 N1 C11 167.8(3) ?
C18 Ti1 N1 C11 149.7(3) ?
C16 Ti1 N1 C11 -145.7(3) ?
C17 Ti1 N1 C11 178.0(3) ?
C3 Ti1 N1 C11 22.6(4) ?
C4 Ti1 N1 C11 -20.4(4) ?
N1 Ti1 C19 C20 93.4(2) ?
C1 Ti1 C19 C20 119.3(3) ?
C5 Ti1 C19 C20 17.2(6) ?
C2 Ti1 C19 C20 178.8(2) ?
C18 Ti1 C19 C20 -116.8(3) ?
C16 Ti1 C19 C20 -37.7(2) ?
C17 Ti1 C19 C20 -78.6(2) ?
C3 Ti1 C19 C20 -129.2(3) ?
C4 Ti1 C19 C20 -73.5(3) ?
N1 Ti1 C19 C18 -149.8(2) ?
C1 Ti1 C19 C18 -123.8(3) ?
C5 Ti1 C19 C18 134.0(4) ?
C2 Ti1 C19 C18 -64.4(3) ?
C20 Ti1 C19 C18 116.8(3) ?
C16 Ti1 C19 C18 79.1(2) ?
C17 Ti1 C19 C18 38.2(2) ?
C3 Ti1 C19 C18 -12.4(3) ?
C4 Ti1 C19 C18 43.3(4) ?
N1 Ti1 C19 C24 -29.5(3) ?
C1 Ti1 C19 C24 -3.6(5) ?
C5 Ti1 C19 C24 -105.7(5) ?
C2 Ti1 C19 C24 55.9(4) ?
C20 Ti1 C19 C24 -122.9(4) ?
C18 Ti1 C19 C24 120.3(4) ?
C16 Ti1 C19 C24 -160.7(4) ?
C17 Ti1 C19 C24 158.4(4) ?
C3 Ti1 C19 C24 107.9(3) ?
C4 Ti1 C19 C24 163.5(3) ?
N1 Ti1 C16 C17 -136.6(2) ?
C1 Ti1 C16 C17 121.6(3) ?
C5 Ti1 C16 C17 116.8(2) ?
C2 Ti1 C16 C17 51.0(4) ?
C20 Ti1 C16 C17 -115.8(3) ?
C19 Ti1 C16 C17 -78.4(2) ?
C18 Ti1 C16 C17 -37.0(2) ?
C3 Ti1 C16 C17 53.7(3) ?
C4 Ti1 C16 C17 84.2(2) ?
N1 Ti1 C16 C20 -20.9(3) ?
C1 Ti1 C16 C20 -122.6(3) ?
C5 Ti1 C16 C20 -127.4(2) ?
C2 Ti1 C16 C20 166.8(3) ?
C19 Ti1 C16 C20 37.4(2) ?
C18 Ti1 C16 C20 78.7(2) ?
C17 Ti1 C16 C20 115.8(3) ?
C3 Ti1 C16 C20 169.5(2) ?
C4 Ti1 C16 C20 -160.0(2) ?
N1 Ti1 C16 C21 100.2(3) ?
C1 Ti1 C16 C21 -1.5(5) ?
C5 Ti1 C16 C21 -6.4(4) ?
C2 Ti1 C16 C21 -72.2(4) ?
C20 Ti1 C16 C21 121.0(4) ?
C19 Ti1 C16 C21 158.4(4) ?
C18 Ti1 C16 C21 -160.2(4) ?
C17 Ti1 C16 C21 -123.2(4) ?
C3 Ti1 C16 C21 -69.5(4) ?
C4 Ti1 C16 C21 -38.9(3) ?
C20 C16 C17 C18 -1.5(4) ?
C21 C16 C17 C18 -174.3(4) ?
Ti1 C16 C17 C18 62.8(3) ?
C20 C16 C17 C22 168.9(4) ?
C21 C16 C17 C22 -3.9(6) ?
Ti1 C16 C17 C22 -126.8(4) ?
C20 C16 C17 Ti1 -64.3(3) ?
C21 C16 C17 Ti1 122.9(4) ?
N1 Ti1 C17 C16 66.9(3) ?
C1 Ti1 C17 C16 -117.5(3) ?
C5 Ti1 C17 C16 -80.4(3) ?
C2 Ti1 C17 C16 -151.7(2) ?
C20 Ti1 C17 C16 37.7(2) ?
C19 Ti1 C17 C16 79.0(2) ?
C18 Ti1 C17 C16 117.0(3) ?
C3 Ti1 C17 C16 -132.6(2) ?
C4 Ti1 C17 C16 -98.4(2) ?
N1 Ti1 C17 C18 -50.0(3) ?
C1 Ti1 C17 C18 125.5(3) ?
C5 Ti1 C17 C18 162.6(2) ?
C2 Ti1 C17 C18 91.4(3) ?
C20 Ti1 C17 C18 -79.3(3) ?
C19 Ti1 C17 C18 -38.0(2) ?
C16 Ti1 C17 C18 -117.0(3) ?
C3 Ti1 C17 C18 110.4(2) ?
C4 Ti1 C17 C18 144.6(2) ?
N1 Ti1 C17 C22 -170.0(3) ?
C1 Ti1 C17 C22 5.5(5) ?
C5 Ti1 C17 C22 42.6(4) ?
C2 Ti1 C17 C22 -28.6(4) ?
C20 Ti1 C17 C22 160.7(4) ?
C19 Ti1 C17 C22 -158.0(4) ?
C18 Ti1 C17 C22 -120.0(5) ?
C16 Ti1 C17 C22 123.0(5) ?
C3 Ti1 C17 C22 -9.6(4) ?
C4 Ti1 C17 C22 24.6(4) ?
Ti1 N1 C11 C10 -.4(5) y
Ti1 N1 C11 C12 -178.7(3) ?
N1 Ti1 C5 C4 167.9(2) ?
C1 Ti1 C5 C4 115.0(3) ?
C2 Ti1 C5 C4 76.9(3) ?
C20 Ti1 C5 C4 -105.1(3) ?
C19 Ti1 C5 C4 -117.5(5) ?
C18 Ti1 C5 C4 -9.5(4) ?
C16 Ti1 C5 C4 -69.5(3) ?
C17 Ti1 C5 C4 -32.8(3) ?
C3 Ti1 C5 C4 36.2(2) ?
N1 Ti1 C5 C1 52.9(2) ?
C2 Ti1 C5 C1 -38.1(2) ?
C20 Ti1 C5 C1 139.9(2) ?
C19 Ti1 C5 C1 127.5(4) ?
C18 Ti1 C5 C1 -124.4(3) ?
C16 Ti1 C5 C1 175.5(2) ?
C17 Ti1 C5 C1 -147.8(2) ?
C3 Ti1 C5 C1 -78.8(2) ?
C4 Ti1 C5 C1 -115.0(3) ?
N1 Ti1 C5 C9 -66.8(3) ?
C1 Ti1 C5 C9 -119.8(4) ?
C2 Ti1 C5 C9 -157.9(4) ?
C20 Ti1 C5 C9 20.2(4) ?
C19 Ti1 C5 C9 7.7(7) ?
C18 Ti1 C5 C9 115.8(4) ?
C16 Ti1 C5 C9 55.8(4) ?
C17 Ti1 C5 C9 92.4(3) ?
C3 Ti1 C5 C9 161.4(4) ?
C4 Ti1 C5 C9 125.3(4) ?
C20 C19 C18 C17 -1.7(4) ?
C24 C19 C18 C17 173.1(3) ?
Ti1 C19 C18 C17 -65.8(3) ?
C20 C19 C18 C23 -174.3(4) ?
C24 C19 C18 C23 .5(6) ?
Ti1 C19 C18 C23 121.6(4) ?
C20 C19 C18 Ti1 64.2(3) ?
C24 C19 C18 Ti1 -121.0(4) ?
C16 C17 C18 C19 2.0(4) ?
C22 C17 C18 C19 -168.7(4) ?
Ti1 C17 C18 C19 65.1(3) ?
C16 C17 C18 C23 174.5(4) ?
C22 C17 C18 C23 3.9(6) ?
Ti1 C17 C18 C23 -122.3(4) ?
C16 C17 C18 Ti1 -63.1(3) ?
C22 C17 C18 Ti1 126.2(4) ?
N1 Ti1 C18 C19 32.6(3) ?
C1 Ti1 C18 C19 125.6(3) ?
C5 Ti1 C18 C19 -150.2(3) ?
C2 Ti1 C18 C19 137.3(2) ?
C20 Ti1 C18 C19 -36.7(2) ?
C16 Ti1 C18 C19 -78.2(2) ?
C17 Ti1 C18 C19 -114.5(3) ?
C3 Ti1 C18 C19 171.4(2) ?
C4 Ti1 C18 C19 -156.4(2) ?
N1 Ti1 C18 C17 147.2(2) ?
C1 Ti1 C18 C17 -119.9(3) ?
C5 Ti1 C18 C17 -35.6(4) ?
C2 Ti1 C18 C17 -108.2(2) ?
C20 Ti1 C18 C17 77.8(2) ?
C19 Ti1 C18 C17 114.5(3) ?
C16 Ti1 C18 C17 36.3(2) ?
C3 Ti1 C18 C17 -74.1(2) ?
C4 Ti1 C18 C17 -41.9(3) ?
N1 Ti1 C18 C23 -89.5(4) ?
C1 Ti1 C18 C23 3.4(5) ?
C5 Ti1 C18 C23 87.7(5) ?
C2 Ti1 C18 C23 15.1(4) ?
C20 Ti1 C18 C23 -158.9(4) ?
C19 Ti1 C18 C23 -122.2(5) ?
C16 Ti1 C18 C23 159.6(4) ?
C17 Ti1 C18 C23 123.3(5) ?
C3 Ti1 C18 C23 49.2(4) ?
C4 Ti1 C18 C23 81.4(4) ?
N1 Ti1 C2 C3 -169.0(2) ?
C1 Ti1 C2 C3 -114.9(3) ?
C5 Ti1 C2 C3 -76.6(3) ?
C20 Ti1 C2 C3 114.4(10) ?
C19 Ti1 C2 C3 109.7(3) ?
C18 Ti1 C2 C3 74.8(3) ?
C16 Ti1 C2 C3 4.4(4) ?
C17 Ti1 C2 C3 35.2(3) ?
C4 Ti1 C2 C3 -35.6(2) ?
N1 Ti1 C2 C1 -54.0(2) ?
C5 Ti1 C2 C1 38.3(2) ?
C20 Ti1 C2 C1 -130.6(10) ?
C19 Ti1 C2 C1 -135.4(2) ?
C18 Ti1 C2 C1 -170.3(2) ?
C16 Ti1 C2 C1 119.3(3) ?
C17 Ti1 C2 C1 150.1(2) ?
C3 Ti1 C2 C1 114.9(3) ?
C4 Ti1 C2 C1 79.3(2) ?
N1 Ti1 C2 C6 65.3(3) ?
C1 Ti1 C2 C6 119.4(4) ?
C5 Ti1 C2 C6 157.6(4) ?
C20 Ti1 C2 C6 -11.3(12) ?
C19 Ti1 C2 C6 -16.1(4) ?
C18 Ti1 C2 C6 -51.0(4) ?
C16 Ti1 C2 C6 -121.4(3) ?
C17 Ti1 C2 C6 -90.5(3) ?
C3 Ti1 C2 C6 -125.7(4) ?
C4 Ti1 C2 C6 -161.3(4) ?
C18 C19 C20 C16 .8(4) ?
C24 C19 C20 C16 -173.9(4) ?
Ti1 C19 C20 C16 65.0(3) ?
C18 C19 C20 C25 178.6(4) ?
C24 C19 C20 C25 4.0(6) ?
Ti1 C19 C20 C25 -117.1(4) ?
C18 C19 C20 Ti1 -64.3(3) ?
C24 C19 C20 Ti1 121.1(4) ?
C17 C16 C20 C19 .5(4) ?
C21 C16 C20 C19 173.4(4) ?
Ti1 C16 C20 C19 -64.9(3) ?
C17 C16 C20 C25 -177.5(3) ?
C21 C16 C20 C25 -4.6(6) ?
Ti1 C16 C20 C25 117.2(4) ?
C17 C16 C20 Ti1 65.4(3) ?
C21 C16 C20 Ti1 -121.7(4) ?
N1 Ti1 C20 C19 -82.8(2) ?
C1 Ti1 C20 C19 -126.4(3) ?
C5 Ti1 C20 C19 -173.5(2) ?
C2 Ti1 C20 C19 -5.7(11) ?
C18 Ti1 C20 C19 36.9(2) ?
C16 Ti1 C20 C19 115.5(3) ?
C17 Ti1 C20 C19 78.5(2) ?
C3 Ti1 C20 C19 97.1(3) ?
C4 Ti1 C20 C19 141.4(2) ?
N1 Ti1 C20 C16 161.7(2) ?
C1 Ti1 C20 C16 118.1(3) ?
C5 Ti1 C20 C16 71.0(3) ?
C2 Ti1 C20 C16 -121.2(10) ?
C19 Ti1 C20 C16 -115.5(3) ?
C18 Ti1 C20 C16 -78.6(2) ?
C17 Ti1 C20 C16 -37.0(2) ?
C3 Ti1 C20 C16 -18.4(4) ?
C4 Ti1 C20 C16 25.9(3) ?
N1 Ti1 C20 C25 41.0(3) ?
C1 Ti1 C20 C25 -2.7(5) ?
C5 Ti1 C20 C25 -49.7(4) ?
C2 Ti1 C20 C25 118.1(10) ?
C19 Ti1 C20 C25 123.8(4) ?
C18 Ti1 C20 C25 160.7(4) ?
C16 Ti1 C20 C25 -120.7(4) ?
C17 Ti1 C20 C25 -157.7(4) ?
C3 Ti1 C20 C25 -139.1(3) ?
C4 Ti1 C20 C25 -94.8(3) ?
C3 C2 C1 C5 2.4(4) ?
C6 C2 C1 C5 178.6(4) ?
Ti1 C2 C1 C5 -65.3(3) ?
C3 C2 C1 C10 172.7(4) ?
C6 C2 C1 C10 -11.1(7) ?
Ti1 C2 C1 C10 105.1(4) ?
C3 C2 C1 Ti1 67.6(3) ?
C6 C2 C1 Ti1 -116.2(4) ?
C4 C5 C1 C2 -2.2(4) ?
C9 C5 C1 C2 -178.1(4) ?
Ti1 C5 C1 C2 65.3(3) ?
C4 C5 C1 C10 -172.6(4) ?
C9 C5 C1 C10 11.6(6) ?
Ti1 C5 C1 C10 -105.0(4) ?
C4 C5 C1 Ti1 -67.6(3) ?
C9 C5 C1 Ti1 116.6(4) ?
N1 Ti1 C1 C2 121.8(3) ?
C5 Ti1 C1 C2 -115.0(3) ?
C20 Ti1 C1 C2 168.2(3) ?
C19 Ti1 C1 C2 94.8(3) ?
C18 Ti1 C1 C2 18.1(4) ?
C16 Ti1 C1 C2 -122.7(3) ?
C17 Ti1 C1 C2 -55.1(4) ?
C3 Ti1 C1 C2 -37.2(2) ?
C4 Ti1 C1 C2 -77.6(2) ?
N1 Ti1 C1 C5 -123.2(3) ?
C2 Ti1 C1 C5 115.0(3) ?
C20 Ti1 C1 C5 -76.8(3) ?
C19 Ti1 C1 C5 -150.2(3) ?
C18 Ti1 C1 C5 133.1(3) ?
C16 Ti1 C1 C5 -7.7(4) ?
C17 Ti1 C1 C5 59.9(4) ?
C3 Ti1 C1 C5 77.7(2) ?
C4 Ti1 C1 C5 37.4(2) ?
N1 Ti1 C1 C10 -.4(3) ?
C5 Ti1 C1 C10 122.7(4) ?
C2 Ti1 C1 C10 -122.3(4) ?
C20 Ti1 C1 C10 45.9(4) ?
C19 Ti1 C1 C10 -27.5(5) ?
C18 Ti1 C1 C10 -104.2(4) ?
C16 Ti1 C1 C10 115.1(3) ?
C17 Ti1 C1 C10 -177.4(3) ?
C3 Ti1 C1 C10 -159.5(3) ?
C4 Ti1 C1 C10 160.1(3) ?
N1 C11 C10 C1 .0(6) y
C12 C11 C10 C1 178.1(3) ?
C2 C1 C10 C11 -83.9(5) ?
C5 C1 C10 C11 84.7(5) ?
Ti1 C1 C10 C11 .4(5) ?
C1 C5 C4 C3 1.3(4) ?
C9 C5 C4 C3 177.0(4) ?
Ti1 C5 C4 C3 -63.1(3) ?
C1 C5 C4 C8 -170.1(4) ?
C9 C5 C4 C8 5.6(7) ?
Ti1 C5 C4 C8 125.5(4) ?
C1 C5 C4 Ti1 64.4(3) ?
C9 C5 C4 Ti1 -119.9(4) ?
N1 Ti1 C4 C3 101.9(3) ?
C1 Ti1 C4 C3 78.4(3) ?
C5 Ti1 C4 C3 117.1(3) ?
C2 Ti1 C4 C3 36.0(2) ?
C20 Ti1 C4 C3 -138.8(2) ?
C19 Ti1 C4 C3 -94.4(3) ?
C18 Ti1 C4 C3 -67.6(3) ?
C16 Ti1 C4 C3 -124.2(2) ?
C17 Ti1 C4 C3 -90.1(2) ?
N1 Ti1 C4 C5 -15.2(3) ?
C1 Ti1 C4 C5 -38.7(2) ?
C2 Ti1 C4 C5 -81.1(3) ?
C20 Ti1 C4 C5 104.0(3) ?
C19 Ti1 C4 C5 148.5(3) ?
C18 Ti1 C4 C5 175.3(2) ?
C16 Ti1 C4 C5 118.6(2) ?
C17 Ti1 C4 C5 152.8(2) ?
C3 Ti1 C4 C5 -117.1(3) ?
N1 Ti1 C4 C8 -133.4(4) ?
C1 Ti1 C4 C8 -156.9(4) ?
C5 Ti1 C4 C8 -118.2(5) ?
C2 Ti1 C4 C8 160.7(4) ?
C20 Ti1 C4 C8 -14.1(5) ?
C19 Ti1 C4 C8 30.3(5) ?
C18 Ti1 C4 C8 57.1(4) ?
C16 Ti1 C4 C8 .5(4) ?
C17 Ti1 C4 C8 34.6(4) ?
C3 Ti1 C4 C8 124.7(5) ?
C1 C2 C3 C4 -1.6(5) ?
C6 C2 C3 C4 -177.7(4) ?
Ti1 C2 C3 C4 62.8(3) ?
C1 C2 C3 C7 171.4(4) ?
C6 C2 C3 C7 -4.6(7) ?
Ti1 C2 C3 C7 -124.1(4) ?
C1 C2 C3 Ti1 -64.5(3) ?
C6 C2 C3 Ti1 119.5(4) ?
C5 C4 C3 C2 .2(5) ?
C8 C4 C3 C2 171.2(4) ?
Ti1 C4 C3 C2 -60.6(3) ?
C5 C4 C3 C7 -172.6(4) ?
C8 C4 C3 C7 -1.6(7) ?
Ti1 C4 C3 C7 126.5(4) ?
C5 C4 C3 Ti1 60.8(3) ?
C8 C4 C3 Ti1 -128.2(4) ?
N1 Ti1 C3 C2 13.8(3) ?
C1 Ti1 C3 C2 38.7(2) ?
C5 Ti1 C3 C2 81.5(3) ?
C20 Ti1 C3 C2 -166.1(3) ?
C19 Ti1 C3 C2 -109.8(3) ?
C18 Ti1 C3 C2 -117.0(2) ?
C16 Ti1 C3 C2 -177.5(2) ?
C17 Ti1 C3 C2 -150.5(2) ?
C4 Ti1 C3 C2 118.4(4) ?
N1 Ti1 C3 C4 -104.6(3) ?
C1 Ti1 C3 C4 -79.7(3) ?
C5 Ti1 C3 C4 -36.9(2) ?
C2 Ti1 C3 C4 -118.4(4) ?
C20 Ti1 C3 C4 75.5(4) ?
C19 Ti1 C3 C4 131.8(3) ?
C18 Ti1 C3 C4 124.6(2) ?
C16 Ti1 C3 C4 64.1(3) ?
C17 Ti1 C3 C4 91.1(2) ?
N1 Ti1 C3 C7 131.9(4) ?
C1 Ti1 C3 C7 156.9(4) ?
C5 Ti1 C3 C7 -160.4(4) ?
C2 Ti1 C3 C7 118.2(5) ?
C20 Ti1 C3 C7 -47.9(5) ?
C19 Ti1 C3 C7 8.4(5) ?
C18 Ti1 C3 C7 1.2(4) ?
C16 Ti1 C3 C7 -59.3(4) ?
C17 Ti1 C3 C7 -32.3(4) ?
C4 Ti1 C3 C7 -123.4(5) ?
C10 C11 C12 C15 122.6(5) ?
N1 C11 C12 C15 -59.4(5) ?
C10 C11 C12 C13 2.8(6) ?
N1 C11 C12 C13 -179.2(3) ?
C10 C11 C12 C14 -116.6(5) ?
N1 C11 C12 C14 61.4(5) ?
