#------------------------------------------------------------------------------
#$Date: 2024-08-18 04:01:19 +0300 (Sun, 18 Aug 2024) $
#$Revision: 294166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249224.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_7249224
loop_
_publ_author_name
'Flores-Romero, Víctor'
'LeBlanc, Jesse'
'Chen, Zichuan'
'Lavoie, Gino G.'
_publ_section_title
;
 Ti and Zr complexes bearing guanidine-phenolate ligands: coordination
 chemistry and polymerization studies
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              25889
_journal_page_last               25899
_journal_paper_doi               10.1039/D4RA05146G
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C30 H40 Cl2 N6 O2 Ti, C7 H8'
_chemical_formula_sum            'C37 H48 Cl2 N6 O2 Ti'
_chemical_formula_weight         727.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.817(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6343(7)
_cell_length_b                   30.9675(18)
_cell_length_c                   12.5823(8)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.26
_cell_volume                     3873.1(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            150839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       rod
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         11792
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+2.5209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10282
_reflns_number_total             11792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra05146g2.cif
_cod_data_source_block           vfr31_exfs_a
_cod_database_code               7249224
_shelx_shelxl_version_number     2018/3
_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   0.990
_shelx_estimated_absorpt_t_min   0.961
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6S-C1S \\sim C9S-C8S
 with sigma of 0.02
 C6S-C5S \\sim C9S-C10S
 with sigma of 0.02
 C2S-C3S \\sim C13S-C12S
 with sigma of 0.02
 C1S-C7S \\sim C8S-C14S
 with sigma of 0.02
 C6S-C7S \\sim C9S-C14S
 with sigma of 0.04
 C1S-C5S \\sim C8S-C10S
 with sigma of 0.04
3. Others
 Sof(C10S)=Sof(H10S)=Sof(C9S)=Sof(H9S)=Sof(C8S)=Sof(C14S)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C13S)=Sof(H13S)=Sof(C12S)=Sof(H12S)=Sof(C11S)=Sof(H11S)=1-FVAR(1)
 Sof(C6S)=Sof(H6S)=Sof(C2S)=Sof(H2S)=Sof(C1S)=Sof(C5S)=Sof(H5S)=Sof(C4S)=
 Sof(H4S)=Sof(C3S)=Sof(H3S)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(H7SC)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C19(H19), C22(H22)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C15(H15), C14(H14), C13(H13), C12(H12), C30(H30), C29(H29),
 C28(H28), C27(H27), C17(H17), C18(H18), C6S(H6S), C2S(H2S), C5S(H5S), C4S(H4S),
  C3S(H3S), C10S(H10S), C9S(H9S), C13S(H13S), C12S(H12S), C11S(H11S)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C),
 C7S(H7SA,H7SB,H7SC), C14S(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.80252(3) 0.63193(2) 0.62664(3) 0.02140(8) Uani 1 1 d . . . . .
Cl1 Cl 0.98574(5) 0.60531(2) 0.57929(5) 0.03454(12) Uani 1 1 d . . . . .
Cl2 Cl 0.85141(5) 0.70204(2) 0.57232(4) 0.03058(10) Uani 1 1 d . . . . .
O1 O 0.80916(14) 0.58128(4) 0.71508(11) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.62467(14) 0.64827(5) 0.61922(12) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.88978(16) 0.65442(5) 0.79125(13) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.84953(17) 0.72814(5) 0.83484(14) 0.0295(3) Uani 1 1 d . . . . .
N3 N 1.05511(16) 0.71148(5) 0.85542(14) 0.0291(3) Uani 1 1 d . . . . .
N4 N 0.67991(14) 0.60784(5) 0.47116(12) 0.0217(3) Uani 1 1 d . . . . .
N5 N 0.74831(16) 0.60135(5) 0.30835(13) 0.0275(3) Uani 1 1 d . . . . .
N6 N 0.73371(17) 0.54164(5) 0.39451(15) 0.0300(3) Uani 1 1 d . . . . .
C11 C 0.86139(18) 0.58232(6) 0.82859(15) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.90679(18) 0.62323(6) 0.87586(15) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.92944(19) 0.69581(6) 0.82633(15) 0.0245(3) Uani 1 1 d . . . . .
C4 C 0.7037(2) 0.72431(7) 0.8119(2) 0.0391(5) Uani 1 1 d . . . . .
H4 H 0.675539 0.694124 0.786019 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6264(3) 0.75475(10) 0.7172(3) 0.0561(7) Uani 1 1 d . . . . .
H6A H 0.649489 0.784647 0.742111 0.084 Uiso 1 1 calc R U . . .
H6B H 0.529667 0.750278 0.698272 0.084 Uiso 1 1 calc R U . . .
H6C H 0.650053 0.749070 0.650032 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6768(3) 0.73204(11) 0.9214(3) 0.0612(8) Uani 1 1 d . . . . .
H5A H 0.732667 0.712476 0.980642 0.092 Uiso 1 1 calc R U . . .
H5B H 0.581665 0.726608 0.908146 0.092 Uiso 1 1 calc R U . . .
H5C H 0.698900 0.762012 0.945967 0.092 Uiso 1 1 calc R U . . .
C2 C 0.9262(2) 0.76521(7) 0.8683(2) 0.0372(5) Uani 1 1 d . . . . .
H2 H 0.894491 0.792879 0.879688 0.045 Uiso 1 1 calc R U . . .
C3 C 1.0532(2) 0.75491(6) 0.8816(2) 0.0381(5) Uani 1 1 d . . . . .
H3 H 1.128249 0.773893 0.904767 0.046 Uiso 1 1 calc R U . . .
C7 C 1.1722(2) 0.68671(7) 0.8523(2) 0.0379(5) Uani 1 1 d . . . . .
H7 H 1.139752 0.657405 0.821199 0.045 Uiso 1 1 calc R U . . .
C9 C 1.2742(3) 0.68090(8) 0.9719(3) 0.0537(7) Uani 1 1 d . . . . .
H9A H 1.309375 0.709166 1.003772 0.080 Uiso 1 1 calc R U . . .
H9B H 1.348334 0.662685 0.969182 0.080 Uiso 1 1 calc R U . . .
H9C H 1.230571 0.667096 1.019857 0.080 Uiso 1 1 calc R U . . .
C8 C 1.2306(3) 0.70824(11) 0.7725(3) 0.0653(8) Uani 1 1 d . . . . .
H8A H 1.160135 0.711636 0.697489 0.098 Uiso 1 1 calc R U . . .
H8B H 1.303355 0.690350 0.765621 0.098 Uiso 1 1 calc R U . . .
H8C H 1.266180 0.736678 0.802553 0.098 Uiso 1 1 calc R U . . .
C15 C 0.9605(2) 0.62845(7) 0.99355(16) 0.0299(4) Uani 1 1 d . . . . .
H15 H 0.990194 0.655993 1.026004 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9698(2) 0.59245(8) 1.06298(17) 0.0348(4) Uani 1 1 d . . . . .
H14 H 1.006880 0.595599 1.143279 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9258(2) 0.55227(7) 1.01628(18) 0.0357(4) Uani 1 1 d . . . . .
H13 H 0.932941 0.528141 1.064711 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8712(2) 0.54699(6) 0.89881(18) 0.0310(4) Uani 1 1 d . . . . .
H12 H 0.840867 0.519394 0.867008 0.037 Uiso 1 1 calc R U . . .
C26 C 0.51564(18) 0.63709(6) 0.53128(17) 0.0260(4) Uani 1 1 d . . . . .
C25 C 0.54143(17) 0.61456(6) 0.44407(16) 0.0244(3) Uani 1 1 d . . . . .
C30 C 0.4364(2) 0.60206(8) 0.3470(2) 0.0382(5) Uani 1 1 d . . . . .
H30 H 0.453453 0.587697 0.286757 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3039(2) 0.61115(9) 0.3398(3) 0.0527(7) Uani 1 1 d . . . . .
H29 H 0.230698 0.602910 0.273708 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2792(2) 0.63165(8) 0.4264(3) 0.0516(7) Uani 1 1 d . . . . .
H28 H 0.188900 0.636786 0.420538 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3836(2) 0.64509(7) 0.5227(2) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.365385 0.659585 0.582215 0.046 Uiso 1 1 calc R U . . .
C16 C 0.71775(17) 0.58472(6) 0.39477(15) 0.0237(3) Uani 1 1 d . . . . .
C19 C 0.7447(2) 0.64795(7) 0.28247(17) 0.0324(4) Uani 1 1 d . . . . .
H19 H 0.721252 0.663483 0.342606 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6344(4) 0.65756(11) 0.1695(3) 0.0714(10) Uani 1 1 d . . . . .
H20A H 0.655545 0.643486 0.108102 0.107 Uiso 1 1 calc R U . . .
H20B H 0.627838 0.688833 0.156718 0.107 Uiso 1 1 calc R U . . .
H20C H 0.548397 0.646573 0.170546 0.107 Uiso 1 1 calc R U . . .
C21 C 0.8821(3) 0.66344(9) 0.2898(3) 0.0586(8) Uani 1 1 d . . . . .
H21A H 0.948317 0.655886 0.364328 0.088 Uiso 1 1 calc R U . . .
H21B H 0.880358 0.694850 0.279900 0.088 Uiso 1 1 calc R U . . .
H21C H 0.906890 0.649638 0.229944 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7853(2) 0.56797(7) 0.25270(19) 0.0369(5) Uani 1 1 d . . . . .
H17 H 0.812085 0.570606 0.188567 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7764(2) 0.53106(7) 0.3059(2) 0.0394(5) Uani 1 1 d . . . . .
H18 H 0.795913 0.502868 0.286334 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7119(2) 0.51159(7) 0.4778(2) 0.0361(5) Uani 1 1 d . . . . .
H22 H 0.682398 0.528986 0.531697 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5989(3) 0.48048(9) 0.4158(3) 0.0547(7) Uani 1 1 d . . . . .
H24A H 0.517167 0.496864 0.374726 0.082 Uiso 1 1 calc R U . . .
H24B H 0.581600 0.461312 0.471084 0.082 Uiso 1 1 calc R U . . .
H24C H 0.625062 0.463228 0.361762 0.082 Uiso 1 1 calc R U . . .
C23 C 0.8423(3) 0.48919(9) 0.5459(3) 0.0567(7) Uani 1 1 d . . . . .
H23A H 0.871615 0.471053 0.495194 0.085 Uiso 1 1 calc R U . . .
H23B H 0.828257 0.471150 0.604660 0.085 Uiso 1 1 calc R U . . .
H23C H 0.911487 0.510888 0.581822 0.085 Uiso 1 1 calc R U . . .
C6S C 0.6928(5) 0.41559(14) 1.1806(4) 0.0359(9) Uani 0.720(5) 1 d D . P A 1
H6S H 0.723983 0.402534 1.253654 0.043 Uiso 0.720(5) 1 calc R U P A 1
C2S C 0.5120(10) 0.4382(5) 1.0148(10) 0.060(3) Uani 0.720(5) 1 d D . P A 1
H2S H 0.418630 0.440764 0.971899 0.072 Uiso 0.720(5) 1 calc R U P A 1
C1S C 0.5547(3) 0.41824(10) 1.1206(3) 0.0375(8) Uani 0.720(5) 1 d D . P A 1
C5S C 0.7837(4) 0.43118(13) 1.1372(4) 0.0538(11) Uani 0.720(5) 1 d D . P A 1
H5S H 0.877019 0.429088 1.180790 0.065 Uiso 0.720(5) 1 calc R U P A 1
C4S C 0.7438(6) 0.44969(16) 1.0328(6) 0.0699(16) Uani 0.720(5) 1 d . . P A 1
H4S H 0.808188 0.459214 1.001498 0.084 Uiso 0.720(5) 1 calc R U P A 1
C3S C 0.6059(8) 0.45448(16) 0.9721(4) 0.0798(19) Uani 0.720(5) 1 d D . P A 1
H3S H 0.576423 0.468996 0.900894 0.096 Uiso 0.720(5) 1 calc R U P A 1
C7S C 0.4580(5) 0.39884(19) 1.1682(5) 0.0666(14) Uani 0.720(5) 1 d D . P A 1
H7SA H 0.498287 0.373166 1.212781 0.100 Uiso 0.720(5) 1 calc R U P A 1
H7SB H 0.375450 0.390641 1.105812 0.100 Uiso 0.720(5) 1 calc R U P A 1
H7SC H 0.436387 0.419950 1.217153 0.100 Uiso 0.720(5) 1 calc R U P A 1
C10S C 0.4484(9) 0.4141(3) 1.0890(8) 0.044(2) Uani 0.280(5) 1 d D . P A 2
H10S H 0.353810 0.409890 1.063080 0.053 Uiso 0.280(5) 1 calc R U P A 2
C9S C 0.506(2) 0.4343(12) 1.022(3) 0.045(6) Uani 0.280(5) 1 d D . P A 2
H9S H 0.449229 0.447405 0.953205 0.054 Uiso 0.280(5) 1 calc R U P A 2
C8S C 0.6445(9) 0.4365(3) 1.0480(7) 0.038(2) Uani 0.280(5) 1 d D . P A 2
C14S C 0.6981(16) 0.4560(6) 0.9661(12) 0.073(4) Uani 0.280(5) 1 d D . P A 2
H14A H 0.734362 0.433296 0.930942 0.109 Uiso 0.280(5) 1 calc R U P A 2
H14B H 0.769763 0.476443 1.005748 0.109 Uiso 0.280(5) 1 calc R U P A 2
H14C H 0.625736 0.471272 0.907090 0.109 Uiso 0.280(5) 1 calc R U P A 2
C13S C 0.7230(11) 0.4218(4) 1.1548(10) 0.031(2) Uani 0.280(5) 1 d D . P A 2
H13S H 0.818211 0.423599 1.178434 0.037 Uiso 0.280(5) 1 calc R U P A 2
C12S C 0.6645(10) 0.4044(3) 1.2280(8) 0.038(2) Uani 0.280(5) 1 d D . P A 2
H12S H 0.719952 0.395434 1.302129 0.045 Uiso 0.280(5) 1 calc R U P A 2
C11S C 0.5280(10) 0.4000(3) 1.1943(8) 0.037(2) Uani 0.280(5) 1 d . . P A 2
H11S H 0.488676 0.387273 1.243752 0.045 Uiso 0.280(5) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 Ti1 Cl2 87.84(2) . . ?
O1 Ti1 Cl1 89.85(5) . . ?
O1 Ti1 Cl2 161.19(4) . . ?
O1 Ti1 O2 94.38(6) . . ?
O1 Ti1 N1 77.43(6) . . ?
O1 Ti1 N4 97.78(6) . . ?
O2 Ti1 Cl1 162.91(5) . . ?
O2 Ti1 Cl2 93.27(5) . . ?
O2 Ti1 N1 92.49(6) . . ?
O2 Ti1 N4 76.75(6) . . ?
N1 Ti1 Cl1 104.59(5) . . ?
N1 Ti1 Cl2 85.10(4) . . ?
N1 Ti1 N4 167.97(6) . . ?
N4 Ti1 Cl1 86.28(4) . . ?
N4 Ti1 Cl2 100.69(5) . . ?
C11 O1 Ti1 121.21(11) . . ?
C26 O2 Ti1 121.41(12) . . ?
C10 N1 Ti1 114.84(11) . . ?
C1 N1 Ti1 127.91(12) . . ?
C1 N1 C10 117.24(15) . . ?
C1 N2 C4 125.08(16) . . ?
C1 N2 C2 108.79(17) . . ?
C2 N2 C4 126.14(17) . . ?
C1 N3 C3 108.52(17) . . ?
C1 N3 C7 124.87(16) . . ?
C3 N3 C7 126.50(17) . . ?
C25 N4 Ti1 115.51(11) . . ?
C16 N4 Ti1 127.56(11) . . ?
C16 N4 C25 116.86(15) . . ?
C16 N5 C19 123.93(16) . . ?
C16 N5 C17 108.53(17) . . ?
C17 N5 C19 127.52(17) . . ?
C16 N6 C18 108.33(17) . . ?
C16 N6 C22 124.77(16) . . ?
C18 N6 C22 126.88(17) . . ?
O1 C11 C10 114.99(16) . . ?
O1 C11 C12 124.79(17) . . ?
C12 C11 C10 120.22(17) . . ?
N1 C10 C11 111.51(15) . . ?
C15 C10 N1 128.38(16) . . ?
C15 C10 C11 120.11(17) . . ?
N2 C1 N1 126.27(17) . . ?
N2 C1 N3 107.76(15) . . ?
N3 C1 N1 125.94(17) . . ?
N2 C4 H4 108.1 . . ?
N2 C4 C6 110.0(2) . . ?
N2 C4 C5 109.4(2) . . ?
C6 C4 H4 108.1 . . ?
C6 C4 C5 113.0(2) . . ?
C5 C4 H4 108.1 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C2 H2 126.3 . . ?
C3 C2 N2 107.41(18) . . ?
C3 C2 H2 126.3 . . ?
N3 C3 H3 126.2 . . ?
C2 C3 N3 107.50(18) . . ?
C2 C3 H3 126.2 . . ?
N3 C7 H7 107.8 . . ?
N3 C7 C9 110.3(2) . . ?
N3 C7 C8 109.8(2) . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 113.1(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C15 H15 120.6 . . ?
C10 C15 C14 118.87(19) . . ?
C14 C15 H15 120.6 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.88(19) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.44(19) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 C13 119.48(19) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O2 C26 C25 115.02(16) . . ?
O2 C26 C27 125.02(19) . . ?
C27 C26 C25 119.93(19) . . ?
N4 C25 C26 111.25(16) . . ?
C30 C25 N4 128.29(19) . . ?
C30 C25 C26 120.45(18) . . ?
C25 C30 H30 120.8 . . ?
C25 C30 C29 118.4(2) . . ?
C29 C30 H30 120.8 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.1(2) . . ?
C27 C28 H28 119.5 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
N5 C16 N4 125.74(17) . . ?
N5 C16 N6 108.13(16) . . ?
N6 C16 N4 126.12(17) . . ?
N5 C19 H19 107.3 . . ?
N5 C19 C20 110.44(19) . . ?
N5 C19 C21 110.38(19) . . ?
C20 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
C21 C19 C20 113.9(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C17 H17 126.3 . . ?
C18 C17 N5 107.47(18) . . ?
C18 C17 H17 126.3 . . ?
N6 C18 H18 126.2 . . ?
C17 C18 N6 107.53(18) . . ?
C17 C18 H18 126.2 . . ?
N6 C22 H22 107.9 . . ?
N6 C22 C24 109.2(2) . . ?
N6 C22 C23 110.23(19) . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 113.4(2) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1S C6S H6S 119.1 . . ?
C5S C6S H6S 119.1 . . ?
C5S C6S C1S 121.7(4) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S H2S 120.1 . . ?
C3S C2S C1S 119.9(8) . . ?
C6S C1S C7S 120.3(4) . . ?
C2S C1S C6S 117.9(5) . . ?
C2S C1S C7S 121.8(5) . . ?
C6S C5S H5S 119.4 . . ?
C4S C5S C6S 121.2(4) . . ?
C4S C5S H5S 119.4 . . ?
C5S C4S H4S 120.6 . . ?
C5S C4S C3S 118.7(5) . . ?
C3S C4S H4S 120.6 . . ?
C2S C3S C4S 120.6(7) . . ?
C2S C3S H3S 119.7 . . ?
C4S C3S H3S 119.7 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C10S H10S 120.4 . . ?
C9S C10S C11S 119.3(14) . . ?
C11S C10S H10S 120.4 . . ?
C10S C9S H9S 118.4 . . ?
C10S C9S C8S 123(2) . . ?
C8S C9S H9S 118.4 . . ?
C9S C8S C14S 119.5(13) . . ?
C13S C8S C9S 116.0(13) . . ?
C13S C8S C14S 124.4(10) . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C8S C13S H13S 119.6 . . ?
C8S C13S C12S 120.9(9) . . ?
C12S C13S H13S 119.6 . . ?
C13S C12S H12S 119.7 . . ?
C11S C12S C13S 120.5(9) . . ?
C11S C12S H12S 119.7 . . ?
C10S C11S C12S 119.6(10) . . ?
C10S C11S H11S 120.2 . . ?
C12S C11S H11S 120.2 . . ?
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 Cl1 2.3783(6) . ?
Ti1 Cl2 2.3883(6) . ?
Ti1 O1 1.9098(14) . ?
Ti1 O2 1.9277(14) . ?
Ti1 N1 2.0664(15) . ?
Ti1 N4 2.0666(14) . ?
O1 C11 1.336(2) . ?
O2 C26 1.333(2) . ?
N1 C10 1.401(2) . ?
N1 C1 1.372(2) . ?
N2 C1 1.342(2) . ?
N2 C4 1.478(3) . ?
N2 C2 1.384(3) . ?
N3 C1 1.345(2) . ?
N3 C3 1.387(2) . ?
N3 C7 1.474(3) . ?
N4 C25 1.404(2) . ?
N4 C16 1.369(2) . ?
N5 C16 1.343(2) . ?
N5 C19 1.477(3) . ?
N5 C17 1.382(3) . ?
N6 C16 1.345(2) . ?
N6 C18 1.384(3) . ?
N6 C22 1.480(3) . ?
C11 C10 1.410(2) . ?
C11 C12 1.387(3) . ?
C10 C15 1.394(3) . ?
C4 H4 1.0000 . ?
C4 C6 1.512(4) . ?
C4 C5 1.523(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.339(3) . ?
C3 H3 0.9500 . ?
C7 H7 1.0000 . ?
C7 C9 1.521(3) . ?
C7 C8 1.511(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.398(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C26 C25 1.407(3) . ?
C26 C27 1.391(3) . ?
C25 C30 1.385(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.408(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.365(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.517(3) . ?
C19 C21 1.509(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.345(3) . ?
C18 H18 0.9500 . ?
C22 H22 1.0000 . ?
C22 C24 1.521(3) . ?
C22 C23 1.515(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6S H6S 0.9500 . ?
C6S C1S 1.394(5) . ?
C6S C5S 1.357(6) . ?
C2S H2S 0.9500 . ?
C2S C1S 1.390(12) . ?
C2S C3S 1.386(10) . ?
C1S C7S 1.488(6) . ?
C5S H5S 0.9500 . ?
C5S C4S 1.356(9) . ?
C4S H4S 0.9500 . ?
C4S C3S 1.400(9) . ?
C3S H3S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C10S H10S 0.9500 . ?
C10S C9S 1.364(18) . ?
C10S C11S 1.365(13) . ?
C9S H9S 0.9500 . ?
C9S C8S 1.389(18) . ?
C8S C14S 1.473(13) . ?
C8S C13S 1.383(15) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C13S H13S 0.9500 . ?
C13S C12S 1.391(11) . ?
C12S H12S 0.9500 . ?
C12S C11S 1.368(15) . ?
C11S H11S 0.9500 . ?
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 O1 C11 C10 1.5(2) . . . . ?
Ti1 O1 C11 C12 -179.32(15) . . . . ?
Ti1 O2 C26 C25 -2.7(2) . . . . ?
Ti1 O2 C26 C27 175.58(14) . . . . ?
Ti1 N1 C10 C11 0.94(19) . . . . ?
Ti1 N1 C10 C15 -179.12(16) . . . . ?
Ti1 N1 C1 N2 80.6(2) . . . . ?
Ti1 N1 C1 N3 -97.4(2) . . . . ?
Ti1 N4 C25 C26 0.25(18) . . . . ?
Ti1 N4 C25 C30 -179.84(17) . . . . ?
Ti1 N4 C16 N5 -91.7(2) . . . . ?
Ti1 N4 C16 N6 86.7(2) . . . . ?
O1 C11 C10 N1 -1.5(2) . . . . ?
O1 C11 C10 C15 178.57(17) . . . . ?
O1 C11 C12 C13 -178.99(18) . . . . ?
O2 C26 C25 N4 1.4(2) . . . . ?
O2 C26 C25 C30 -178.51(17) . . . . ?
O2 C26 C27 C28 -179.91(19) . . . . ?
N1 C10 C15 C14 -179.12(19) . . . . ?
N2 C2 C3 N3 0.5(3) . . . . ?
N4 C25 C30 C29 178.0(2) . . . . ?
N5 C17 C18 N6 0.1(3) . . . . ?
C11 C10 C15 C14 0.8(3) . . . . ?
C10 N1 C1 N2 -97.8(2) . . . . ?
C10 N1 C1 N3 84.1(2) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C10 C15 C14 C13 -0.5(3) . . . . ?
C1 N1 C10 C11 179.61(16) . . . . ?
C1 N1 C10 C15 -0.5(3) . . . . ?
C1 N2 C4 C6 -120.3(2) . . . . ?
C1 N2 C4 C5 115.0(2) . . . . ?
C1 N2 C2 C3 -0.9(3) . . . . ?
C1 N3 C3 C2 0.1(3) . . . . ?
C1 N3 C7 C9 -114.4(2) . . . . ?
C1 N3 C7 C8 120.2(2) . . . . ?
C4 N2 C1 N1 2.6(3) . . . . ?
C4 N2 C1 N3 -179.07(19) . . . . ?
C4 N2 C2 C3 179.1(2) . . . . ?
C2 N2 C1 N1 -177.39(18) . . . . ?
C2 N2 C1 N3 1.0(2) . . . . ?
C2 N2 C4 C6 59.6(3) . . . . ?
C2 N2 C4 C5 -65.0(3) . . . . ?
C3 N3 C1 N1 177.72(19) . . . . ?
C3 N3 C1 N2 -0.7(2) . . . . ?
C3 N3 C7 C9 69.7(3) . . . . ?
C3 N3 C7 C8 -55.6(3) . . . . ?
C7 N3 C1 N1 1.2(3) . . . . ?
C7 N3 C1 N2 -177.14(19) . . . . ?
C7 N3 C3 C2 176.5(2) . . . . ?
C15 C14 C13 C12 0.0(3) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C12 C11 C10 N1 179.26(17) . . . . ?
C12 C11 C10 C15 -0.7(3) . . . . ?
C26 C25 C30 C29 -2.1(3) . . . . ?
C25 N4 C16 N5 91.4(2) . . . . ?
C25 N4 C16 N6 -90.2(2) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C25 C30 C29 C28 -0.2(4) . . . . ?
C30 C29 C28 C27 1.6(4) . . . . ?
C29 C28 C27 C26 -0.6(3) . . . . ?
C27 C26 C25 N4 -176.95(16) . . . . ?
C27 C26 C25 C30 3.1(3) . . . . ?
C16 N4 C25 C26 177.53(15) . . . . ?
C16 N4 C25 C30 -2.6(3) . . . . ?
C16 N5 C19 C20 -113.5(2) . . . . ?
C16 N5 C19 C21 119.7(2) . . . . ?
C16 N5 C17 C18 0.2(2) . . . . ?
C16 N6 C18 C17 -0.3(3) . . . . ?
C16 N6 C22 C24 118.0(2) . . . . ?
C16 N6 C22 C23 -116.7(2) . . . . ?
C19 N5 C16 N4 -0.3(3) . . . . ?
C19 N5 C16 N6 -179.00(17) . . . . ?
C19 N5 C17 C18 178.7(2) . . . . ?
C17 N5 C16 N4 178.26(18) . . . . ?
C17 N5 C16 N6 -0.4(2) . . . . ?
C17 N5 C19 C20 68.2(3) . . . . ?
C17 N5 C19 C21 -58.6(3) . . . . ?
C18 N6 C16 N4 -178.21(18) . . . . ?
C18 N6 C16 N5 0.5(2) . . . . ?
C18 N6 C22 C24 -63.7(3) . . . . ?
C18 N6 C22 C23 61.6(3) . . . . ?
C22 N6 C16 N4 0.4(3) . . . . ?
C22 N6 C16 N5 179.03(18) . . . . ?
C22 N6 C18 C17 -178.9(2) . . . . ?
C6S C5S C4S C3S 3.2(6) . . . . ?
C1S C6S C5S C4S -0.7(6) . . . . ?
C1S C2S C3S C4S 2.1(17) . . . . ?
C5S C6S C1S C2S -1.2(10) . . . . ?
C5S C6S C1S C7S 176.9(4) . . . . ?
C5S C4S C3S C2S -3.9(11) . . . . ?
C3S C2S C1S C6S 0.4(17) . . . . ?
C3S C2S C1S C7S -177.6(9) . . . . ?
C10S C9S C8S C14S 175(2) . . . . ?
C10S C9S C8S C13S -8(4) . . . . ?
C9S C10S C11S C12S -3(2) . . . . ?
C9S C8S C13S C12S 2(2) . . . . ?
C8S C13S C12S C11S 2.3(16) . . . . ?
C14S C8S C13S C12S 178.9(12) . . . . ?
C13S C12S C11S C10S -2.0(14) . . . . ?
C11S C10S C9S C8S 9(4) . . . . ?
