#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:53:53 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716783.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_7716783
loop_
_publ_author_name
'Rumi, Sultana P.'
'Zakharov, Lev N.'
'Desnoyer, Addison N.'
_publ_section_title
;
 A twist on a classic scaffold: rational design of a new bimetallic
 platform.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18828
_journal_page_last               18833
_journal_paper_doi               10.1039/d4dt01840k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H64 N6 Ti'
_chemical_formula_sum            'C30 H64 N6 Ti'
_chemical_formula_weight         556.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2024-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.841(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2580(2)
_cell_length_b                   11.6722(2)
_cell_length_c                   20.5507(3)
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.3310
_cell_measurement_theta_min      3.2450
_cell_volume                     3273.41(9)
_computing_cell_refinement       'CrysAlisPro, Rigaku, 2022)'
_computing_data_collection       'CrysAlisPro, Rigaku, 2022)'
_computing_data_reduction        'CrysAlisPro, Rigaku, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'XtaLAB SynergyS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.758
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a 
(Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         6732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+3.0603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5634
_reflns_number_total             6732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01840k2.cif
_cod_data_source_block           AND002
_cod_depositor_comments
'Adding full bibliography for 7716783--7716789.cif.'
_cod_database_code               7716783
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.28113(2) 0.79814(3) 0.65589(2) 0.01774(9) Uani 1 1 d . . . . .
N1 N 0.29359(13) 0.98177(15) 0.69009(9) 0.0280(4) Uani 1 1 d . . . . .
N2 N 0.36745(12) 0.78422(15) 0.76604(8) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.15432(12) 0.82052(14) 0.68358(8) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.24058(12) 0.87938(15) 0.56786(8) 0.0240(4) Uani 1 1 d . . . . .
N5 N 0.42483(11) 0.80403(15) 0.65171(8) 0.0242(3) Uani 1 1 d . . . . .
N6 N 0.27318(11) 0.63150(14) 0.67161(8) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.3676(2) 0.9942(2) 0.75724(13) 0.0395(6) Uani 1 1 d . . . . .
C2 C 0.36481(19) 0.8930(2) 0.80268(12) 0.0372(5) Uani 1 1 d . . . . .
C3 C 0.19518(18) 1.0221(2) 0.69125(14) 0.0362(5) Uani 1 1 d . . . . .
C4 C 0.13738(17) 0.9289(2) 0.71264(13) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.09038(15) 0.73235(19) 0.69737(11) 0.0270(4) Uani 1 1 d . . . . .
C6 C -0.02345(15) 0.7387(2) 0.66427(12) 0.0320(5) Uani 1 1 d . . . . .
C7 C -0.0613(2) 0.6166(3) 0.6664(2) 0.0564(8) Uani 1 1 d . . . . .
C8 C -0.04843(17) 0.7787(2) 0.59085(12) 0.0366(5) Uani 1 1 d . . . . .
C9 C -0.07524(18) 0.8144(3) 0.70408(13) 0.0433(6) Uani 1 1 d . . . . .
C10 C 0.32375(18) 1.04221(19) 0.63615(13) 0.0332(5) Uani 1 1 d . . . . .
C11 C 0.26209(18) 1.00134(19) 0.56638(13) 0.0341(5) Uani 1 1 d . . . . .
C12 C 0.14963(15) 0.8441(2) 0.51909(11) 0.0302(5) Uani 1 1 d . . . . .
C13 C 0.14967(17) 0.8189(2) 0.44497(11) 0.0374(6) Uani 1 1 d . . . . .
C14 C 0.2170(3) 0.7198(3) 0.44335(14) 0.0490(7) Uani 1 1 d . . . . .
C15 C 0.0454(3) 0.7877(7) 0.40563(18) 0.0975(19) Uani 1 1 d . . . . .
C16 C 0.1835(3) 0.9225(3) 0.41250(16) 0.0578(9) Uani 1 1 d . . . . .
C17 C 0.46828(16) 0.7474(2) 0.76943(12) 0.0334(5) Uani 1 1 d . . . . .
C18 C 0.50374(15) 0.8014(2) 0.71431(12) 0.0322(5) Uani 1 1 d . . . . .
C19 C 0.45950(15) 0.84590(19) 0.59558(11) 0.0277(4) Uani 1 1 d . . . . .
C20 C 0.53219(15) 0.7733(2) 0.56820(12) 0.0326(5) Uani 1 1 d . . . . .
C21 C 0.63986(18) 0.7903(3) 0.60890(17) 0.0495(7) Uani 1 1 d . . . . .
C22 C 0.5069(2) 0.6472(2) 0.56517(16) 0.0411(6) Uani 1 1 d . . . . .
C23 C 0.5210(2) 0.8183(3) 0.49609(15) 0.0492(7) Uani 1 1 d . . . . .
C24 C 0.31677(16) 0.6904(2) 0.79166(10) 0.0284(4) Uani 1 1 d . . . . .
C25 C 0.29563(17) 0.59113(19) 0.74137(11) 0.0292(5) Uani 1 1 d . . . . .
C26 C 0.29938(15) 0.55178(18) 0.62555(11) 0.0244(4) Uani 1 1 d . . . . .
C27 C 0.23090(16) 0.44865(18) 0.59806(11) 0.0298(5) Uani 1 1 d . . . . .
C28 C 0.2235(2) 0.3673(2) 0.65442(15) 0.0457(6) Uani 1 1 d . . . . .
C29 C 0.2756(2) 0.3834(3) 0.54964(19) 0.0569(8) Uani 1 1 d . . . . .
C30 C 0.12866(18) 0.4895(2) 0.55939(14) 0.0378(5) Uani 1 1 d . . . . .
H1A H 0.3571(19) 1.066(2) 0.7796(13) 0.041(7) Uiso 1 1 d . . . . .
H1B H 0.432(2) 1.003(2) 0.7524(13) 0.042(7) Uiso 1 1 d . . . . .
H2A H 0.418(2) 0.892(2) 0.8434(14) 0.042(7) Uiso 1 1 d . . . . .
H2B H 0.3017(19) 0.895(2) 0.8167(13) 0.038(7) Uiso 1 1 d . . . . .
H3A H 0.1632(16) 1.0402(19) 0.6458(12) 0.019(5) Uiso 1 1 d . . . . .
H3B H 0.2024(18) 1.094(2) 0.7215(13) 0.038(7) Uiso 1 1 d . . . . .
H4B H 0.068(2) 0.953(2) 0.6966(14) 0.047(8) Uiso 1 1 d . . . . .
H4A H 0.1532(17) 0.926(2) 0.7656(13) 0.032(6) Uiso 1 1 d . . . . .
H5A H 0.1109(16) 0.662(2) 0.6826(11) 0.022(6) Uiso 1 1 d . . . . .
H5B H 0.0989(17) 0.724(2) 0.7489(12) 0.028(6) Uiso 1 1 d . . . . .
H7A H -0.041(3) 0.591(3) 0.7138(19) 0.078(12) Uiso 1 1 d . . . . .
H7B H -0.033(2) 0.566(3) 0.6407(17) 0.066(10) Uiso 1 1 d . . . . .
H7C H -0.132(2) 0.612(3) 0.6501(15) 0.060(9) Uiso 1 1 d . . . . .
H8A H -0.121(2) 0.780(2) 0.5699(13) 0.039(7) Uiso 1 1 d . . . . .
H8B H -0.021(2) 0.858(2) 0.5862(13) 0.043(7) Uiso 1 1 d . . . . .
H8C H -0.0224(18) 0.729(2) 0.5640(13) 0.033(7) Uiso 1 1 d . . . . .
H9A H -0.064(2) 0.897(3) 0.7016(16) 0.064(10) Uiso 1 1 d . . . . .
H9B H -0.144(2) 0.805(2) 0.6858(15) 0.050(8) Uiso 1 1 d . . . . .
H9C H -0.058(2) 0.795(3) 0.7517(17) 0.063(9) Uiso 1 1 d . . . . .
H10A H 0.3182(18) 1.126(2) 0.6408(12) 0.033(6) Uiso 1 1 d . . . . .
H10B H 0.3911(19) 1.026(2) 0.6433(12) 0.032(6) Uiso 1 1 d . . . . .
H11B H 0.199(2) 1.046(2) 0.5511(14) 0.047(8) Uiso 1 1 d . . . . .
H14A H 0.288(3) 0.734(3) 0.4719(19) 0.078(11) Uiso 1 1 d . . . . .
H14B H 0.218(2) 0.702(3) 0.3980(16) 0.057(9) Uiso 1 1 d . . . . .
H14C H 0.194(3) 0.649(3) 0.4598(18) 0.079(11) Uiso 1 1 d . . . . .
H15A H 0.018(3) 0.738(4) 0.424(2) 0.093(16) Uiso 1 1 d . . . . .
H15B H 0.041(3) 0.768(3) 0.361(2) 0.084(12) Uiso 1 1 d . . . . .
H15C H 0.005(3) 0.854(4) 0.409(2) 0.095(16) Uiso 1 1 d . . . . .
H16A H 0.146(2) 0.987(3) 0.4177(16) 0.068(10) Uiso 1 1 d . . . . .
H16B H 0.170(2) 0.908(3) 0.3634(18) 0.067(10) Uiso 1 1 d . . . . .
H16C H 0.257(3) 0.935(3) 0.435(2) 0.093(14) Uiso 1 1 d . . . . .
H17 H 0.1294(17) 0.774(2) 0.5363(12) 0.030(6) Uiso 1 1 d . . . . .
H17A H 0.4640(19) 0.663(2) 0.7624(13) 0.040(7) Uiso 1 1 d . . . . .
H17B H 0.512(2) 0.760(3) 0.8145(15) 0.052(8) Uiso 1 1 d . . . . .
H18 H 0.2985(19) 1.023(2) 0.5334(13) 0.041(7) Uiso 1 1 d . . . . .
H18A H 0.5308(19) 0.878(2) 0.7277(13) 0.037(7) Uiso 1 1 d . . . . .
H18B H 0.5596(19) 0.754(2) 0.7113(12) 0.035(7) Uiso 1 1 d . . . . .
H19A H 0.4930(17) 0.927(2) 0.6077(12) 0.031(6) Uiso 1 1 d . . . . .
H19B H 0.4012(19) 0.858(2) 0.5565(13) 0.035(7) Uiso 1 1 d . . . . .
H21A H 0.685(3) 0.759(3) 0.5833(17) 0.073(10) Uiso 1 1 d . . . . .
H21B H 0.658(2) 0.871(3) 0.6151(16) 0.066(10) Uiso 1 1 d . . . . .
H21C H 0.657(2) 0.754(3) 0.6538(18) 0.068(10) Uiso 1 1 d . . . . .
H22A H 0.5071(18) 0.616(2) 0.6079(14) 0.035(7) Uiso 1 1 d . . . . .
H22B H 0.443(3) 0.635(3) 0.5344(17) 0.066(10) Uiso 1 1 d . . . . .
H22C H 0.550(2) 0.600(3) 0.5476(14) 0.052(8) Uiso 1 1 d . . . . .
H23A H 0.531(2) 0.903(3) 0.4936(17) 0.073(11) Uiso 1 1 d . . . . .
H23B H 0.564(2) 0.782(3) 0.4771(15) 0.057(9) Uiso 1 1 d . . . . .
H23C H 0.454(2) 0.807(3) 0.4662(15) 0.054(9) Uiso 1 1 d . . . . .
H24A H 0.2547(18) 0.722(2) 0.7957(12) 0.028(6) Uiso 1 1 d . . . . .
H24B H 0.356(2) 0.662(2) 0.8367(14) 0.042(7) Uiso 1 1 d . . . . .
H25 H 0.0974(18) 0.904(2) 0.5182(12) 0.032(6) Uiso 1 1 d . . . . .
H25A H 0.2409(19) 0.544(2) 0.7504(12) 0.036(7) Uiso 1 1 d . . . . .
H25B H 0.3504(19) 0.539(2) 0.7501(13) 0.039(7) Uiso 1 1 d . . . . .
H26A H 0.3055(15) 0.5927(19) 0.5851(11) 0.019(5) Uiso 1 1 d . . . . .
H26B H 0.3646(19) 0.519(2) 0.6460(12) 0.035(7) Uiso 1 1 d . . . . .
H28A H 0.288(2) 0.345(3) 0.6843(16) 0.061(9) Uiso 1 1 d . . . . .
H28B H 0.189(2) 0.403(3) 0.6846(15) 0.055(9) Uiso 1 1 d . . . . .
H28C H 0.189(2) 0.301(3) 0.6356(15) 0.056(8) Uiso 1 1 d . . . . .
H29A H 0.342(3) 0.361(3) 0.5724(18) 0.078(11) Uiso 1 1 d . . . . .
H29B H 0.237(2) 0.319(3) 0.5308(16) 0.059(9) Uiso 1 1 d . . . . .
H29C H 0.278(2) 0.435(3) 0.5104(18) 0.067(10) Uiso 1 1 d . . . . .
H30A H 0.084(2) 0.425(3) 0.5411(15) 0.058(9) Uiso 1 1 d . . . . .
H30B H 0.102(2) 0.536(3) 0.5903(15) 0.055(9) Uiso 1 1 d . . . . .
H30C H 0.127(2) 0.535(3) 0.5218(16) 0.055(9) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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 N2 77.49(7) . . ?
N3 Ti1 N1 77.83(7) . . ?
N3 Ti1 N2 89.96(6) . . ?
N3 Ti1 N5 163.98(7) . . ?
N4 Ti1 N1 78.70(7) . . ?
N4 Ti1 N2 152.49(7) . . ?
N4 Ti1 N3 98.31(7) . . ?
N4 Ti1 N5 88.67(7) . . ?
N4 Ti1 N6 127.27(7) . . ?
N5 Ti1 N1 89.53(7) . . ?
N5 Ti1 N2 77.59(6) . . ?
N6 Ti1 N1 152.76(7) . . ?
N6 Ti1 N2 78.77(6) . . ?
N6 Ti1 N3 89.03(7) . . ?
N6 Ti1 N5 98.23(7) . . ?
C1 N1 Ti1 110.80(14) . . ?
C1 N1 C3 112.02(19) . . ?
C3 N1 Ti1 108.53(13) . . ?
C10 N1 Ti1 103.56(13) . . ?
C10 N1 C1 111.59(18) . . ?
C10 N1 C3 109.98(18) . . ?
C2 N2 Ti1 111.26(13) . . ?
C2 N2 C17 113.04(18) . . ?
C2 N2 C24 111.33(17) . . ?
C17 N2 Ti1 107.99(12) . . ?
C17 N2 C24 109.49(17) . . ?
C24 N2 Ti1 103.24(12) . . ?
C4 N3 Ti1 119.22(13) . . ?
C4 N3 C5 110.39(16) . . ?
C5 N3 Ti1 127.76(13) . . ?
C11 N4 Ti1 118.70(14) . . ?
C12 N4 Ti1 117.57(13) . . ?
C12 N4 C11 114.45(18) . . ?
C18 N5 Ti1 119.09(13) . . ?
C18 N5 C19 110.82(16) . . ?
C19 N5 Ti1 127.29(13) . . ?
C25 N6 Ti1 118.19(13) . . ?
C26 N6 Ti1 119.05(13) . . ?
C26 N6 C25 114.25(16) . . ?
N1 C1 C2 111.06(19) . . ?
N2 C2 C1 110.24(19) . . ?
N1 C3 C4 112.02(18) . . ?
N3 C4 C3 109.87(17) . . ?
N3 C5 C6 120.65(18) . . ?
C7 C6 C5 105.9(2) . . ?
C7 C6 C9 107.1(2) . . ?
C8 C6 C5 111.11(17) . . ?
C8 C6 C7 109.4(2) . . ?
C8 C6 C9 110.0(2) . . ?
C9 C6 C5 113.2(2) . . ?
N1 C10 C11 109.99(18) . . ?
N4 C11 C10 110.68(18) . . ?
N4 C12 C13 118.54(17) . . ?
C14 C13 C12 110.4(2) . . ?
C14 C13 C15 109.6(4) . . ?
C14 C13 C16 108.4(2) . . ?
C15 C13 C12 106.9(2) . . ?
C15 C13 C16 110.0(3) . . ?
C16 C13 C12 111.6(2) . . ?
N2 C17 C18 112.08(18) . . ?
N5 C18 C17 109.55(18) . . ?
N5 C19 C20 120.82(18) . . ?
C21 C20 C19 113.4(2) . . ?
C21 C20 C23 106.8(2) . . ?
C22 C20 C19 111.57(18) . . ?
C22 C20 C21 109.7(2) . . ?
C22 C20 C23 109.7(2) . . ?
C23 C20 C19 105.46(19) . . ?
N2 C24 C25 109.90(16) . . ?
N6 C25 C24 111.47(17) . . ?
N6 C26 C27 118.79(16) . . ?
C28 C27 C26 112.45(19) . . ?
C28 C27 C29 108.5(2) . . ?
C29 C27 C26 106.64(19) . . ?
C30 C27 C26 110.76(18) . . ?
C30 C27 C28 109.0(2) . . ?
C30 C27 C29 109.4(2) . . ?
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 2.2465(17) . ?
Ti1 N2 2.2473(17) . ?
Ti1 N3 2.0634(16) . ?
Ti1 N4 1.9750(17) . ?
Ti1 N5 2.0764(16) . ?
Ti1 N6 1.9804(17) . ?
N1 C1 1.482(3) . ?
N1 C3 1.487(3) . ?
N1 C10 1.479(3) . ?
N2 C2 1.483(3) . ?
N2 C17 1.483(3) . ?
N2 C24 1.489(3) . ?
N3 C4 1.449(3) . ?
N3 C5 1.456(3) . ?
N4 C11 1.458(3) . ?
N4 C12 1.450(3) . ?
N5 C18 1.443(3) . ?
N5 C19 1.464(3) . ?
N6 C25 1.454(3) . ?
N6 C26 1.451(2) . ?
C1 C2 1.513(4) . ?
C3 C4 1.505(3) . ?
C5 C6 1.569(3) . ?
C6 C7 1.529(4) . ?
C6 C8 1.520(3) . ?
C6 C9 1.532(3) . ?
C10 C11 1.525(4) . ?
C12 C13 1.552(3) . ?
C13 C14 1.509(4) . ?
C13 C15 1.516(4) . ?
C13 C16 1.525(4) . ?
C17 C18 1.506(3) . ?
C19 C20 1.564(3) . ?
C20 C21 1.533(3) . ?
C20 C22 1.512(3) . ?
C20 C23 1.537(3) . ?
C24 C25 1.524(3) . ?
C26 C27 1.550(3) . ?
C27 C28 1.525(4) . ?
C27 C29 1.531(3) . ?
C27 C30 1.521(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A N6 0.95(2) 2.41(2) 3.043(3) 123.4(17) .
C10 H10B N5 0.95(3) 2.63(3) 3.105(3) 111.4(18) .
C19 H19B N4 0.98(3) 2.38(2) 3.031(3) 122.9(18) .
C24 H24A N3 0.98(2) 2.60(2) 3.102(3) 111.5(16) .
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
Ti1 N1 C1 C2 -37.4(2) . . . . ?
Ti1 N1 C3 C4 35.3(2) . . . . ?
Ti1 N1 C10 C11 45.14(19) . . . . ?
Ti1 N2 C2 C1 -36.9(2) . . . . ?
Ti1 N2 C17 C18 37.5(2) . . . . ?
Ti1 N2 C24 C25 44.84(18) . . . . ?
Ti1 N3 C4 C3 23.5(3) . . . . ?
Ti1 N3 C5 C6 -131.78(17) . . . . ?
Ti1 N4 C11 C10 5.6(2) . . . . ?
Ti1 N4 C12 C13 -130.28(19) . . . . ?
Ti1 N5 C18 C17 23.0(2) . . . . ?
Ti1 N5 C19 C20 -131.30(18) . . . . ?
Ti1 N6 C25 C24 3.2(2) . . . . ?
Ti1 N6 C26 C27 -133.71(16) . . . . ?
N1 C1 C2 N2 49.8(3) . . . . ?
N1 C3 C4 N3 -38.6(3) . . . . ?
N1 C10 C11 N4 -36.1(2) . . . . ?
N2 C17 C18 N5 -40.0(3) . . . . ?
N2 C24 C25 N6 -34.6(2) . . . . ?
N3 C5 C6 C7 158.7(2) . . . . ?
N3 C5 C6 C8 40.1(3) . . . . ?
N3 C5 C6 C9 -84.3(3) . . . . ?
N4 C12 C13 C14 62.5(3) . . . . ?
N4 C12 C13 C15 -178.4(4) . . . . ?
N4 C12 C13 C16 -58.1(3) . . . . ?
N5 C19 C20 C21 -84.4(3) . . . . ?
N5 C19 C20 C22 40.0(3) . . . . ?
N5 C19 C20 C23 159.0(2) . . . . ?
N6 C26 C27 C28 -63.0(3) . . . . ?
N6 C26 C27 C29 178.2(2) . . . . ?
N6 C26 C27 C30 59.2(3) . . . . ?
C1 N1 C3 C4 -87.4(2) . . . . ?
C1 N1 C10 C11 164.37(19) . . . . ?
C2 N2 C17 C18 -86.0(2) . . . . ?
C2 N2 C24 C25 164.30(18) . . . . ?
C3 N1 C1 C2 83.9(2) . . . . ?
C3 N1 C10 C11 -70.7(2) . . . . ?
C4 N3 C5 C6 67.0(3) . . . . ?
C5 N3 C4 C3 -173.48(19) . . . . ?
C10 N1 C1 C2 -152.2(2) . . . . ?
C10 N1 C3 C4 147.9(2) . . . . ?
C11 N4 C12 C13 83.4(3) . . . . ?
C12 N4 C11 C10 151.57(18) . . . . ?
C17 N2 C2 C1 84.8(2) . . . . ?
C17 N2 C24 C25 -70.0(2) . . . . ?
C18 N5 C19 C20 68.1(3) . . . . ?
C19 N5 C18 C17 -174.56(19) . . . . ?
C24 N2 C2 C1 -151.52(19) . . . . ?
C24 N2 C17 C18 149.28(19) . . . . ?
C25 N6 C26 C27 78.8(2) . . . . ?
C26 N6 C25 C24 150.98(18) . . . . ?
