#------------------------------------------------------------------------------
#$Date: 2024-08-18 04:01:19 +0300 (Sun, 18 Aug 2024) $
#$Revision: 294166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249227.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_7249227
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         'C28 H42 N6 O4 Ti'
_chemical_formula_sum            'C28 H42 N6 O4 Ti'
_chemical_formula_weight         574.57
_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             2022-02-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7949(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2014(7)
_cell_length_b                   10.7004(3)
_cell_length_c                   24.3975(7)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.60
_cell_volume                     6026.1(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0771
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            157194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.538
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_recrystallization_method
'evaporation from saturated pentane solution'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         17589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+3.7815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15053
_reflns_number_total             17589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra05146g2.cif
_cod_data_source_block           zn001_0m
_cod_database_code               7249227
_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   0.968
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C26A(H26A), C29A(H29A), C23A(H23A), C23B(H23B), C29B(H29B), C26B(H26B)
3.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C13A(H13A,H13B), C14A(H14A,H14B), C2B(H2BB,
 H2BA), C3B(H3BA,H3BB), C13B(H13C,H13D), C14B(H14C,H14D)
3.c Aromatic/amide H refined with riding coordinates:
 C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C19A(H19A), C20A(H20A),
 C21A(H21A), C22A(H22A), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C19B(H19B),
  C20B(H20B), C21B(H21B), C22B(H22B)
3.d Idealised Me refined as rotating group:
 C4A(H4AA,H4AC,H4AB), C5A(H5AA,H5AC,H5AB), C15A(H15B,H15C,H15A), C16A(H16A,
 H16B,H16C), C27A(H27A,H27B,H27C), C28A(H28C,H28A,H28B), C30A(H30A,H30B,H30C),
 C31A(H31A,H31B,H31C), C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C4B(H4BB,
 H4BC,H4BA), C5B(H5BA,H5BB,H5BC), C15B(H15E,H15F,H15D), C16B(H16D,H16E,H16F),
 C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C30B(H30D,H30E,H30F), C31B(H31D,
 H31E,H31F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F)
;
_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
Ti1A Ti 0.17038(2) 0.23239(3) 0.51635(2) 0.02579(7) Uani 1 1 d . . . . .
O1A O 0.18744(5) 0.38530(11) 0.48025(5) 0.0247(2) Uani 1 1 d . . . . .
O2A O 0.17429(7) 0.10651(13) 0.57294(6) 0.0427(3) Uani 1 1 d . . . . .
O3A O 0.09303(6) 0.25982(14) 0.51128(6) 0.0416(3) Uani 1 1 d . . . . .
O4A O 0.17131(6) 0.11619(12) 0.46049(5) 0.0329(3) Uani 1 1 d . . . . .
N1A N 0.27233(6) 0.23232(13) 0.51380(6) 0.0244(3) Uani 1 1 d . . . . .
N2A N 0.32264(7) 0.11846(15) 0.44760(6) 0.0320(3) Uani 1 1 d . . . . .
N3A N 0.30564(7) 0.02619(15) 0.52583(7) 0.0355(3) Uani 1 1 d . . . . .
N4A N 0.18979(6) 0.33968(14) 0.59654(5) 0.0254(3) Uani 1 1 d . . . . .
N5A N 0.26732(7) 0.48210(18) 0.62735(6) 0.0373(4) Uani 1 1 d . . . . .
N6A N 0.18992(7) 0.55314(15) 0.57620(7) 0.0347(3) Uani 1 1 d . . . . .
C1A C 0.29886(7) 0.13275(16) 0.49628(7) 0.0268(3) Uani 1 1 d . . . . .
C2A C 0.33914(10) -0.0128(2) 0.44078(9) 0.0426(5) Uani 1 1 d . . . . .
H2AA H 0.377980 -0.019315 0.427529 0.051 Uiso 1 1 calc R U . . .
H2AB H 0.310632 -0.056561 0.414569 0.051 Uiso 1 1 calc R U . . .
C3A C 0.33924(11) -0.0659(2) 0.49846(10) 0.0456(5) Uani 1 1 d . . . . .
H3AA H 0.320557 -0.149148 0.497788 0.055 Uiso 1 1 calc R U . . .
H3AB H 0.379149 -0.072859 0.516835 0.055 Uiso 1 1 calc R U . . .
C4A C 0.30116(10) 0.1847(2) 0.39757(8) 0.0410(5) Uani 1 1 d . . . . .
H4AA H 0.304243 0.274987 0.403966 0.061 Uiso 1 1 calc R U . . .
H4AC H 0.260519 0.162410 0.387383 0.061 Uiso 1 1 calc R U . . .
H4AB H 0.324247 0.161344 0.367675 0.061 Uiso 1 1 calc R U . . .
C5A C 0.30181(11) 0.0169(2) 0.58435(9) 0.0474(5) Uani 1 1 d . . . . .
H5AA H 0.291546 0.098604 0.598699 0.071 Uiso 1 1 calc R U . . .
H5AC H 0.339266 -0.009882 0.602768 0.071 Uiso 1 1 calc R U . . .
H5AB H 0.272006 -0.044347 0.591345 0.071 Uiso 1 1 calc R U . . .
C6A C 0.28773(7) 0.35046(15) 0.49376(6) 0.0239(3) Uani 1 1 d . . . . .
C7A C 0.24085(7) 0.42959(15) 0.47708(6) 0.0235(3) Uani 1 1 d . . . . .
C8A C 0.25092(8) 0.54854(17) 0.45664(7) 0.0309(3) Uani 1 1 d . . . . .
H8A H 0.219308 0.602073 0.445215 0.037 Uiso 1 1 calc R U . . .
C9A C 0.30763(9) 0.58841(18) 0.45307(8) 0.0367(4) Uani 1 1 d . . . . .
H9A H 0.314495 0.668458 0.438188 0.044 Uiso 1 1 calc R U . . .
C10A C 0.35396(9) 0.51256(19) 0.47098(8) 0.0363(4) Uani 1 1 d . . . . .
H10A H 0.392467 0.541325 0.469222 0.044 Uiso 1 1 calc R U . . .
C11A C 0.34415(8) 0.39388(18) 0.49160(7) 0.0314(4) Uani 1 1 d . . . . .
H11A H 0.376049 0.342241 0.504271 0.038 Uiso 1 1 calc R U . . .
C12A C 0.21435(7) 0.45128(18) 0.60046(7) 0.0282(3) Uani 1 1 d . . . . .
C13A C 0.28338(10) 0.6060(2) 0.60865(9) 0.0478(6) Uani 1 1 d . . . . .
H13A H 0.309204 0.599862 0.578841 0.057 Uiso 1 1 calc R U . . .
H13B H 0.302939 0.655552 0.639380 0.057 Uiso 1 1 calc R U . . .
C14A C 0.22583(11) 0.6631(2) 0.58784(10) 0.0483(5) Uani 1 1 d . . . . .
H14A H 0.210563 0.716370 0.616253 0.058 Uiso 1 1 calc R U . . .
H14B H 0.228851 0.713317 0.554159 0.058 Uiso 1 1 calc R U . . .
C15A C 0.31355(8) 0.3900(3) 0.63801(8) 0.0472(6) Uani 1 1 d . . . . .
H15B H 0.302869 0.313021 0.617707 0.071 Uiso 1 1 calc R U . . .
H15C H 0.319293 0.371851 0.677553 0.071 Uiso 1 1 calc R U . . .
H15A H 0.349524 0.423320 0.625913 0.071 Uiso 1 1 calc R U . . .
C16A C 0.12943(9) 0.5644(2) 0.55592(10) 0.0439(5) Uani 1 1 d . . . . .
H16A H 0.109661 0.617014 0.581044 0.066 Uiso 1 1 calc R U . . .
H16B H 0.111590 0.481268 0.553757 0.066 Uiso 1 1 calc R U . . .
H16C H 0.126029 0.602428 0.519197 0.066 Uiso 1 1 calc R U . . .
C17A C 0.19534(7) 0.25695(19) 0.64160(7) 0.0324(4) Uani 1 1 d . . . . .
C18A C 0.18450(9) 0.1325(2) 0.62688(9) 0.0403(5) Uani 1 1 d . . . . .
C19A C 0.18513(11) 0.0413(3) 0.66789(11) 0.0593(7) Uani 1 1 d . . . . .
H19A H 0.177715 -0.043640 0.658356 0.071 Uiso 1 1 calc R U . . .
C20A C 0.19675(11) 0.0763(3) 0.72314(11) 0.0698(10) Uani 1 1 d . . . . .
H20A H 0.197826 0.014358 0.751135 0.084 Uiso 1 1 calc R U . . .
C21A C 0.20664(10) 0.1991(3) 0.73732(9) 0.0605(8) Uani 1 1 d . . . . .
H21A H 0.214052 0.221442 0.775056 0.073 Uiso 1 1 calc R U . . .
C22A C 0.20592(8) 0.2908(3) 0.69727(8) 0.0444(5) Uani 1 1 d . . . . .
H22A H 0.212517 0.375774 0.707346 0.053 Uiso 1 1 calc R U . . .
C26A C 0.13336(9) 0.01264(18) 0.44969(9) 0.0384(4) Uani 1 1 d . . . . .
H26A H 0.102574 0.015542 0.475536 0.046 Uiso 1 1 calc R U . . .
C27A C 0.16747(14) -0.1062(2) 0.45922(13) 0.0640(8) Uani 1 1 d . . . . .
H27A H 0.186166 -0.107503 0.497079 0.096 Uiso 1 1 calc R U . . .
H27B H 0.197106 -0.110635 0.433372 0.096 Uiso 1 1 calc R U . . .
H27C H 0.141364 -0.178087 0.453438 0.096 Uiso 1 1 calc R U . . .
C28A C 0.10528(13) 0.0217(2) 0.39109(11) 0.0586(7) Uani 1 1 d . . . . .
H28C H 0.135189 0.017476 0.365515 0.088 Uiso 1 1 calc R U . . .
H28A H 0.084433 0.101221 0.386088 0.088 Uiso 1 1 calc R U . . .
H28B H 0.078013 -0.047641 0.383705 0.088 Uiso 1 1 calc R U . . .
C29A C 0.0522(2) 0.2539(6) 0.5546(3) 0.0470(14) Uani 0.429(5) 1 d . . P A 1
H29A H 0.069037 0.299606 0.588187 0.056 Uiso 0.429(5) 1 calc R U P A 1
C30A C 0.0010(3) 0.3276(12) 0.5263(5) 0.096(4) Uani 0.429(5) 1 d . . P A 1
H30A H -0.013667 0.285552 0.492040 0.145 Uiso 0.429(5) 1 calc R U P A 1
H30B H 0.013633 0.412282 0.518030 0.145 Uiso 0.429(5) 1 calc R U P A 1
H30C H -0.029916 0.332193 0.550877 0.145 Uiso 0.429(5) 1 calc R U P A 1
C31A C 0.0372(3) 0.1214(7) 0.5697(3) 0.072(2) Uani 0.429(5) 1 d . . P A 1
H31A H 0.071680 0.080494 0.588159 0.108 Uiso 0.429(5) 1 calc R U P A 1
H31B H 0.023690 0.074959 0.536273 0.108 Uiso 0.429(5) 1 calc R U P A 1
H31C H 0.006585 0.123076 0.594592 0.108 Uiso 0.429(5) 1 calc R U P A 1
C23A C 0.03841(17) 0.2225(4) 0.5247(2) 0.0442(11) Uani 0.571(5) 1 d . . P A 2
H23A H 0.043715 0.143444 0.546461 0.053 Uiso 0.571(5) 1 calc R U P A 2
C24A C 0.0138(3) 0.3176(7) 0.5605(3) 0.076(2) Uani 0.571(5) 1 d . . P A 2
H24A H 0.005981 0.394960 0.539572 0.114 Uiso 0.571(5) 1 calc R U P A 2
H24B H 0.041637 0.334406 0.592586 0.114 Uiso 0.571(5) 1 calc R U P A 2
H24C H -0.022331 0.285815 0.572820 0.114 Uiso 0.571(5) 1 calc R U P A 2
C25A C -0.00455(17) 0.1954(5) 0.4746(2) 0.0645(15) Uani 0.571(5) 1 d . . P A 2
H25A H 0.011289 0.130584 0.452045 0.097 Uiso 0.571(5) 1 calc R U P A 2
H25B H -0.011348 0.271790 0.452780 0.097 Uiso 0.571(5) 1 calc R U P A 2
H25C H -0.041201 0.166357 0.486881 0.097 Uiso 0.571(5) 1 calc R U P A 2
Ti1B Ti 0.46736(2) 0.05222(3) 0.31622(2) 0.01962(6) Uani 1 1 d . . . . .
O1B O 0.54570(5) 0.03333(12) 0.29883(5) 0.0286(2) Uani 1 1 d . . . . .
O2B O 0.38359(4) 0.04287(10) 0.30722(4) 0.0207(2) Uani 1 1 d . . . . .
O3B O 0.48136(5) 0.19902(12) 0.35375(5) 0.0295(3) Uani 1 1 d . . . . .
O4B O 0.47277(5) -0.05478(12) 0.37525(5) 0.0278(2) Uani 1 1 d . . . . .
N1B N 0.46322(5) -0.10036(12) 0.25158(5) 0.0213(2) Uani 1 1 d . . . . .
N2B N 0.37072(6) -0.19081(13) 0.24459(6) 0.0244(3) Uani 1 1 d . . . . .
N3B N 0.40420(6) -0.14010(14) 0.16578(6) 0.0285(3) Uani 1 1 d . . . . .
N4B N 0.44019(6) 0.18374(12) 0.24294(5) 0.0222(3) Uani 1 1 d . . . . .
N5B N 0.43261(7) 0.40514(14) 0.25679(7) 0.0349(3) Uani 1 1 d . . . . .
N6B N 0.51561(7) 0.32644(14) 0.23567(7) 0.0336(3) Uani 1 1 d . . . . .
C1B C 0.41569(7) -0.14151(14) 0.22165(6) 0.0217(3) Uani 1 1 d . . . . .
C2B C 0.32527(8) -0.23256(18) 0.20297(8) 0.0323(4) Uani 1 1 d . . . . .
H2BB H 0.286640 -0.203809 0.211570 0.039 Uiso 1 1 calc R U . . .
H2BA H 0.324962 -0.324744 0.199479 0.039 Uiso 1 1 calc R U . . .
C3B C 0.34274(8) -0.17042(19) 0.15097(7) 0.0332(4) Uani 1 1 d . . . . .
H3BA H 0.337878 -0.228251 0.119166 0.040 Uiso 1 1 calc R U . . .
H3BB H 0.319663 -0.093964 0.142018 0.040 Uiso 1 1 calc R U . . .
C4B C 0.37183(8) -0.23019(16) 0.30132(7) 0.0293(3) Uani 1 1 d . . . . .
H4BB H 0.371603 -0.321686 0.303067 0.044 Uiso 1 1 calc R U . . .
H4BC H 0.337659 -0.197338 0.317039 0.044 Uiso 1 1 calc R U . . .
H4BA H 0.406974 -0.198263 0.322353 0.044 Uiso 1 1 calc R U . . .
C5B C 0.43124(9) -0.05260(19) 0.13053(8) 0.0367(4) Uani 1 1 d . . . . .
H5BA H 0.409004 0.025407 0.127758 0.055 Uiso 1 1 calc R U . . .
H5BB H 0.431973 -0.089031 0.093753 0.055 Uiso 1 1 calc R U . . .
H5BC H 0.470951 -0.035256 0.146346 0.055 Uiso 1 1 calc R U . . .
C6B C 0.51831(7) -0.12308(16) 0.23415(7) 0.0252(3) Uani 1 1 d . . . . .
C7B C 0.56223(7) -0.05158(17) 0.26318(7) 0.0289(3) Uani 1 1 d . . . . .
C8B C 0.62004(8) -0.0718(2) 0.25490(9) 0.0420(5) Uani 1 1 d . . . . .
H8B H 0.649742 -0.023709 0.274510 0.050 Uiso 1 1 calc R U . . .
C9B C 0.63404(9) -0.1630(3) 0.21772(10) 0.0515(6) Uani 1 1 d . . . . .
H9B H 0.673461 -0.177139 0.212202 0.062 Uiso 1 1 calc R U . . .
C10B C 0.59121(10) -0.2328(2) 0.18883(10) 0.0466(5) Uani 1 1 d . . . . .
H10B H 0.601275 -0.294426 0.163417 0.056 Uiso 1 1 calc R U . . .
C11B C 0.53308(8) -0.21352(18) 0.19677(8) 0.0344(4) Uani 1 1 d . . . . .
H11B H 0.503691 -0.261796 0.176791 0.041 Uiso 1 1 calc R U . . .
C12B C 0.46119(7) 0.29891(15) 0.24487(7) 0.0256(3) Uani 1 1 d . . . . .
C13B C 0.47197(10) 0.51149(19) 0.26020(11) 0.0490(5) Uani 1 1 d . . . . .
H13C H 0.479294 0.541974 0.298579 0.059 Uiso 1 1 calc R U . . .
H13D H 0.456087 0.580854 0.236419 0.059 Uiso 1 1 calc R U . . .
C14B C 0.52702(10) 0.45967(19) 0.23994(11) 0.0484(5) Uani 1 1 d . . . . .
H14C H 0.533648 0.495541 0.203698 0.058 Uiso 1 1 calc R U . . .
H14D H 0.561147 0.477129 0.266565 0.058 Uiso 1 1 calc R U . . .
C15B C 0.38392(9) 0.40475(19) 0.28993(10) 0.0415(5) Uani 1 1 d . . . . .
H15E H 0.348273 0.424896 0.266555 0.062 Uiso 1 1 calc R U . . .
H15F H 0.390415 0.467252 0.319261 0.062 Uiso 1 1 calc R U . . .
H15D H 0.380258 0.321856 0.306294 0.062 Uiso 1 1 calc R U . . .
C16B C 0.55518(9) 0.2419(2) 0.21238(10) 0.0430(5) Uani 1 1 d . . . . .
H16D H 0.586408 0.219012 0.240676 0.065 Uiso 1 1 calc R U . . .
H16E H 0.571674 0.282923 0.181619 0.065 Uiso 1 1 calc R U . . .
H16F H 0.534290 0.166460 0.199067 0.065 Uiso 1 1 calc R U . . .
C17B C 0.38014(7) 0.16822(15) 0.22838(7) 0.0230(3) Uani 1 1 d . . . . .
C18B C 0.35221(6) 0.08785(14) 0.26260(6) 0.0205(3) Uani 1 1 d . . . . .
C19B C 0.29364(7) 0.05907(16) 0.24967(7) 0.0275(3) Uani 1 1 d . . . . .
H19B H 0.274624 0.003896 0.272479 0.033 Uiso 1 1 calc R U . . .
C20B C 0.26338(7) 0.11177(19) 0.20318(8) 0.0347(4) Uani 1 1 d . . . . .
H20B H 0.223748 0.091212 0.193975 0.042 Uiso 1 1 calc R U . . .
C21B C 0.29043(8) 0.19368(19) 0.17033(8) 0.0362(4) Uani 1 1 d . . . . .
H21B H 0.268961 0.231219 0.139414 0.043 Uiso 1 1 calc R U . . .
C22B C 0.34891(8) 0.22158(18) 0.18220(7) 0.0320(4) Uani 1 1 d . . . . .
H22B H 0.367550 0.276631 0.159041 0.038 Uiso 1 1 calc R U . . .
C23B C 0.51506(8) 0.23977(18) 0.40156(8) 0.0342(4) Uani 1 1 d . . . . .
H23B H 0.518360 0.169862 0.428901 0.041 Uiso 1 1 calc R U . . .
C24B C 0.57496(10) 0.2748(3) 0.38820(12) 0.0607(7) Uani 1 1 d . . . . .
H24D H 0.592304 0.204052 0.370321 0.091 Uiso 1 1 calc R U . . .
H24E H 0.599016 0.296154 0.422254 0.091 Uiso 1 1 calc R U . . .
H24F H 0.572540 0.346933 0.363329 0.091 Uiso 1 1 calc R U . . .
C25B C 0.48473(13) 0.3479(3) 0.42581(11) 0.0617(7) Uani 1 1 d . . . . .
H25D H 0.481303 0.417225 0.399420 0.093 Uiso 1 1 calc R U . . .
H25E H 0.507152 0.375213 0.459910 0.093 Uiso 1 1 calc R U . . .
H25F H 0.446006 0.321741 0.433894 0.093 Uiso 1 1 calc R U . . .
C29B C 0.5026(2) -0.1712(5) 0.3872(2) 0.0386(11) Uani 0.479(5) 1 d . . P B 3
H29B H 0.503758 -0.219257 0.352218 0.046 Uiso 0.479(5) 1 calc R U P B 3
C30B C 0.4700(2) -0.2475(5) 0.4268(2) 0.0544(15) Uani 0.479(5) 1 d . . P B 3
H30D H 0.466178 -0.198522 0.460183 0.082 Uiso 0.479(5) 1 calc R U P B 3
H30E H 0.491503 -0.324490 0.436612 0.082 Uiso 0.479(5) 1 calc R U P B 3
H30F H 0.431459 -0.268539 0.409094 0.082 Uiso 0.479(5) 1 calc R U P B 3
C31B C 0.5628(2) -0.1430(8) 0.4105(3) 0.082(3) Uani 0.479(5) 1 d . . P B 3
H31D H 0.581792 -0.091875 0.384257 0.123 Uiso 0.479(5) 1 calc R U P B 3
H31E H 0.584216 -0.221275 0.417298 0.123 Uiso 0.479(5) 1 calc R U P B 3
H31F H 0.561996 -0.097227 0.445175 0.123 Uiso 0.479(5) 1 calc R U P B 3
C26B C 0.52023(17) -0.1142(5) 0.40614(16) 0.0358(9) Uani 0.521(5) 1 d . . P B 4
H26B H 0.555644 -0.063993 0.401004 0.043 Uiso 0.521(5) 1 calc R U P B 4
C27B C 0.5122(2) -0.1111(6) 0.46600(17) 0.0590(14) Uani 0.521(5) 1 d . . P B 4
H27D H 0.506507 -0.024584 0.477440 0.088 Uiso 0.521(5) 1 calc R U P B 4
H27E H 0.546674 -0.145736 0.487217 0.088 Uiso 0.521(5) 1 calc R U P B 4
H27F H 0.478221 -0.161051 0.472701 0.088 Uiso 0.521(5) 1 calc R U P B 4
C28B C 0.5290(3) -0.2411(5) 0.3829(2) 0.0692(19) Uani 0.521(5) 1 d . . P B 4
H28D H 0.495922 -0.294528 0.389091 0.104 Uiso 0.521(5) 1 calc R U P B 4
H28E H 0.564587 -0.277853 0.401041 0.104 Uiso 0.521(5) 1 calc R U P B 4
H28F H 0.532078 -0.234269 0.343227 0.104 Uiso 0.521(5) 1 calc R U P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1A Ti1A O2A 158.35(6) . . ?
O1A Ti1A N1A 74.68(5) . . ?
O1A Ti1A N4A 86.12(5) . . ?
O2A Ti1A N1A 92.51(6) . . ?
O2A Ti1A N4A 75.24(6) . . ?
O3A Ti1A O1A 94.55(6) . . ?
O3A Ti1A O2A 97.88(7) . . ?
O3A Ti1A O4A 98.28(6) . . ?
O3A Ti1A N1A 169.23(6) . . ?
O3A Ti1A N4A 94.92(6) . . ?
O4A Ti1A O1A 102.54(5) . . ?
O4A Ti1A O2A 93.15(6) . . ?
O4A Ti1A N1A 83.95(5) . . ?
O4A Ti1A N4A 163.52(6) . . ?
N4A Ti1A N1A 84.91(5) . . ?
C7A O1A Ti1A 124.37(10) . . ?
C18A O2A Ti1A 123.32(13) . . ?
C29A O3A Ti1A 129.9(3) . . ?
C23A O3A Ti1A 148.6(2) . . ?
C26A O4A Ti1A 127.44(12) . . ?
C1A N1A Ti1A 120.42(11) . . ?
C1A N1A C6A 117.78(13) . . ?
C6A N1A Ti1A 107.22(10) . . ?
C1A N2A C2A 109.74(15) . . ?
C1A N2A C4A 122.68(15) . . ?
C4A N2A C2A 116.21(16) . . ?
C1A N3A C3A 111.39(15) . . ?
C1A N3A C5A 124.84(16) . . ?
C5A N3A C3A 119.70(16) . . ?
C12A N4A Ti1A 124.38(11) . . ?
C12A N4A C17A 120.45(15) . . ?
C17A N4A Ti1A 110.44(12) . . ?
C12A N5A C13A 108.21(17) . . ?
C12A N5A C15A 121.92(18) . . ?
C15A N5A C13A 117.49(17) . . ?
C12A N6A C14A 111.36(17) . . ?
C12A N6A C16A 124.91(17) . . ?
C16A N6A C14A 121.15(18) . . ?
N1A C1A N2A 127.76(16) . . ?
N1A C1A N3A 122.72(15) . . ?
N3A C1A N2A 109.51(15) . . ?
N2A C2A H2AA 111.1 . . ?
N2A C2A H2AB 111.1 . . ?
N2A C2A C3A 103.23(15) . . ?
H2AA C2A H2AB 109.1 . . ?
C3A C2A H2AA 111.1 . . ?
C3A C2A H2AB 111.1 . . ?
N3A C3A C2A 102.75(16) . . ?
N3A C3A H3AA 111.2 . . ?
N3A C3A H3AB 111.2 . . ?
C2A C3A H3AA 111.2 . . ?
C2A C3A H3AB 111.2 . . ?
H3AA C3A H3AB 109.1 . . ?
N2A C4A H4AA 109.5 . . ?
N2A C4A H4AC 109.5 . . ?
N2A C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AC C4A H4AB 109.5 . . ?
N3A C5A H5AA 109.5 . . ?
N3A C5A H5AC 109.5 . . ?
N3A C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AC C5A H5AB 109.5 . . ?
C7A C6A N1A 115.06(14) . . ?
C11A C6A N1A 125.55(16) . . ?
C11A C6A C7A 119.34(16) . . ?
O1A C7A C6A 117.68(14) . . ?
O1A C7A C8A 122.27(15) . . ?
C8A C7A C6A 120.02(16) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A C7A 119.64(17) . . ?
C9A C8A H8A 120.2 . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.62(17) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 119.95(17) . . ?
C11A C10A H10A 120.0 . . ?
C6A C11A H11A 119.8 . . ?
C10A C11A C6A 120.36(17) . . ?
C10A C11A H11A 119.8 . . ?
N4A C12A N5A 127.55(18) . . ?
N4A C12A N6A 122.90(16) . . ?
N6A C12A N5A 109.52(17) . . ?
N5A C13A H13A 111.1 . . ?
N5A C13A H13B 111.1 . . ?
N5A C13A C14A 103.14(16) . . ?
H13A C13A H13B 109.1 . . ?
C14A C13A H13A 111.1 . . ?
C14A C13A H13B 111.1 . . ?
N6A C14A C13A 102.02(18) . . ?
N6A C14A H14A 111.4 . . ?
N6A C14A H14B 111.4 . . ?
C13A C14A H14A 111.4 . . ?
C13A C14A H14B 111.4 . . ?
H14A C14A H14B 109.2 . . ?
N5A C15A H15B 109.5 . . ?
N5A C15A H15C 109.5 . . ?
N5A C15A H15A 109.5 . . ?
H15B C15A H15C 109.5 . . ?
H15B C15A H15A 109.5 . . ?
H15C C15A H15A 109.5 . . ?
N6A C16A H16A 109.5 . . ?
N6A C16A H16B 109.5 . . ?
N6A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A N4A 113.54(16) . . ?
C18A C17A C22A 120.33(19) . . ?
C22A C17A N4A 125.9(2) . . ?
O2A C18A C17A 117.33(16) . . ?
O2A C18A C19A 123.1(2) . . ?
C17A C18A C19A 119.6(2) . . ?
C18A C19A H19A 120.3 . . ?
C18A C19A C20A 119.4(3) . . ?
C20A C19A H19A 120.3 . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A C19A 120.6(2) . . ?
C21A C20A H20A 119.7 . . ?
C20A C21A H21A 119.6 . . ?
C20A C21A C22A 120.8(2) . . ?
C22A C21A H21A 119.6 . . ?
C17A C22A H22A 120.4 . . ?
C21A C22A C17A 119.3(3) . . ?
C21A C22A H22A 120.4 . . ?
O4A C26A H26A 109.1 . . ?
O4A C26A C27A 108.90(19) . . ?
O4A C26A C28A 108.92(17) . . ?
C27A C26A H26A 109.1 . . ?
C27A C26A C28A 111.7(2) . . ?
C28A C26A H26A 109.1 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28C C28A H28A 109.5 . . ?
H28C C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O3A C29A H29A 109.7 . . ?
O3A C29A C30A 100.4(6) . . ?
O3A C29A C31A 113.1(5) . . ?
C30A C29A H29A 109.7 . . ?
C31A C29A H29A 109.7 . . ?
C31A C29A C30A 113.9(7) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
O3A C23A H23A 107.5 . . ?
O3A C23A C24A 110.6(5) . . ?
O3A C23A C25A 113.7(4) . . ?
C24A C23A H23A 107.5 . . ?
C24A C23A C25A 110.0(5) . . ?
C25A C23A H23A 107.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O1B Ti1B O2B 158.75(5) . . ?
O1B Ti1B N1B 75.21(5) . . ?
O1B Ti1B N4B 94.80(5) . . ?
O2B Ti1B N1B 84.96(5) . . ?
O2B Ti1B N4B 75.62(5) . . ?
O3B Ti1B O1B 94.40(6) . . ?
O3B Ti1B O2B 103.09(5) . . ?
O3B Ti1B O4B 98.52(6) . . ?
O3B Ti1B N1B 163.66(5) . . ?
O3B Ti1B N4B 83.41(5) . . ?
O4B Ti1B O1B 96.69(5) . . ?
O4B Ti1B O2B 92.58(5) . . ?
O4B Ti1B N1B 95.25(5) . . ?
O4B Ti1B N4B 168.16(5) . . ?
N1B Ti1B N4B 84.91(5) . . ?
C7B O1B Ti1B 123.67(11) . . ?
C18B O2B Ti1B 122.12(9) . . ?
C23B O3B Ti1B 137.44(12) . . ?
C29B O4B Ti1B 133.8(2) . . ?
C26B O4B Ti1B 133.15(19) . . ?
C1B N1B Ti1B 126.40(10) . . ?
C1B N1B C6B 120.19(14) . . ?
C6B N1B Ti1B 111.02(10) . . ?
C1B N2B C2B 111.61(14) . . ?
C1B N2B C4B 125.12(14) . . ?
C4B N2B C2B 121.30(14) . . ?
C1B N3B C3B 109.27(13) . . ?
C1B N3B C5B 123.08(15) . . ?
C5B N3B C3B 117.49(15) . . ?
C12B N4B Ti1B 117.92(11) . . ?
C12B N4B C17B 117.94(13) . . ?
C17B N4B Ti1B 107.93(9) . . ?
C12B N5B C13B 110.39(16) . . ?
C12B N5B C15B 122.59(15) . . ?
C15B N5B C13B 119.23(17) . . ?
C12B N6B C14B 111.87(16) . . ?
C12B N6B C16B 125.17(16) . . ?
C16B N6B C14B 121.63(16) . . ?
N1B C1B N2B 122.43(14) . . ?
N1B C1B N3B 127.68(14) . . ?
N2B C1B N3B 109.88(14) . . ?
N2B C2B H2BB 111.3 . . ?
N2B C2B H2BA 111.3 . . ?
N2B C2B C3B 102.23(14) . . ?
H2BB C2B H2BA 109.2 . . ?
C3B C2B H2BB 111.3 . . ?
C3B C2B H2BA 111.3 . . ?
N3B C3B C2B 102.98(14) . . ?
N3B C3B H3BA 111.2 . . ?
N3B C3B H3BB 111.2 . . ?
C2B C3B H3BA 111.2 . . ?
C2B C3B H3BB 111.2 . . ?
H3BA C3B H3BB 109.1 . . ?
N2B C4B H4BB 109.5 . . ?
N2B C4B H4BC 109.5 . . ?
N2B C4B H4BA 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H4BB C4B H4BA 109.5 . . ?
H4BC C4B H4BA 109.5 . . ?
N3B C5B H5BA 109.5 . . ?
N3B C5B H5BB 109.5 . . ?
N3B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C7B C6B N1B 112.79(14) . . ?
C11B C6B N1B 127.39(16) . . ?
C11B C6B C7B 119.51(15) . . ?
O1B C7B C6B 117.08(14) . . ?
O1B C7B C8B 122.83(18) . . ?
C8B C7B C6B 120.08(18) . . ?
C7B C8B H8B 120.2 . . ?
C9B C8B C7B 119.6(2) . . ?
C9B C8B H8B 120.2 . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B C8B 120.61(18) . . ?
C10B C9B H9B 119.7 . . ?
C9B C10B H10B 119.8 . . ?
C9B C10B C11B 120.3(2) . . ?
C11B C10B H10B 119.8 . . ?
C6B C11B C10B 119.8(2) . . ?
C6B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
N4B C12B N5B 126.79(15) . . ?
N4B C12B N6B 123.31(16) . . ?
N6B C12B N5B 109.89(15) . . ?
N5B C13B H13C 111.0 . . ?
N5B C13B H13D 111.0 . . ?
N5B C13B C14B 103.83(17) . . ?
H13C C13B H13D 109.0 . . ?
C14B C13B H13C 111.0 . . ?
C14B C13B H13D 111.0 . . ?
N6B C14B C13B 103.21(16) . . ?
N6B C14B H14C 111.1 . . ?
N6B C14B H14D 111.1 . . ?
C13B C14B H14C 111.1 . . ?
C13B C14B H14D 111.1 . . ?
H14C C14B H14D 109.1 . . ?
N5B C15B H15E 109.5 . . ?
N5B C15B H15F 109.5 . . ?
N5B C15B H15D 109.5 . . ?
H15E C15B H15F 109.5 . . ?
H15E C15B H15D 109.5 . . ?
H15F C15B H15D 109.5 . . ?
N6B C16B H16D 109.5 . . ?
N6B C16B H16E 109.5 . . ?
N6B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B N4B 115.21(13) . . ?
C22B C17B N4B 124.90(15) . . ?
C22B C17B C18B 119.82(15) . . ?
O2B C18B C17B 117.35(13) . . ?
O2B C18B C19B 122.78(14) . . ?
C19B C18B C17B 119.86(15) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B C18B 119.58(16) . . ?
C20B C19B H19B 120.2 . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B C19B 120.58(16) . . ?
C21B C20B H20B 119.7 . . ?
C20B C21B H21B 119.8 . . ?
C20B C21B C22B 120.43(17) . . ?
C22B C21B H21B 119.8 . . ?
C17B C22B H22B 120.2 . . ?
C21B C22B C17B 119.68(17) . . ?
C21B C22B H22B 120.2 . . ?
O3B C23B H23B 108.7 . . ?
O3B C23B C24B 110.20(17) . . ?
O3B C23B C25B 108.75(17) . . ?
C24B C23B H23B 108.7 . . ?
C24B C23B C25B 111.8(2) . . ?
C25B C23B H23B 108.7 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O4B C29B H29B 109.0 . . ?
O4B C29B C30B 109.5(4) . . ?
O4B C29B C31B 108.4(5) . . ?
C30B C29B H29B 109.0 . . ?
C31B C29B H29B 109.0 . . ?
C31B C29B C30B 112.0(4) . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O4B C26B H26B 107.2 . . ?
O4B C26B C27B 110.1(3) . . ?
O4B C26B C28B 109.4(4) . . ?
C27B C26B H26B 107.2 . . ?
C27B C26B C28B 115.3(4) . . ?
C28B C26B H26B 107.2 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
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
Ti1A O1A 1.9182(12) . ?
Ti1A O2A 1.9245(14) . ?
Ti1A O3A 1.8103(14) . ?
Ti1A O4A 1.8466(13) . ?
Ti1A N1A 2.3724(14) . ?
Ti1A N4A 2.2738(14) . ?
O1A C7A 1.3364(19) . ?
O2A C18A 1.342(3) . ?
O3A C29A 1.489(6) . ?
O3A C23A 1.399(4) . ?
O4A C26A 1.423(2) . ?
N1A C1A 1.323(2) . ?
N1A C6A 1.414(2) . ?
N2A C1A 1.368(2) . ?
N2A C2A 1.470(2) . ?
N2A C4A 1.455(2) . ?
N3A C1A 1.350(2) . ?
N3A C3A 1.459(2) . ?
N3A C5A 1.443(3) . ?
N4A C12A 1.322(2) . ?
N4A C17A 1.407(2) . ?
N5A C12A 1.374(2) . ?
N5A C13A 1.463(3) . ?
N5A C15A 1.461(3) . ?
N6A C12A 1.339(3) . ?
N6A C14A 1.453(3) . ?
N6A C16A 1.445(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.517(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A H4AB 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A H5AB 0.9800 . ?
C6A C7A 1.406(2) . ?
C6A C11A 1.395(2) . ?
C7A C8A 1.395(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.394(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.382(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.393(3) . ?
C11A H11A 0.9500 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.509(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A H15A 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.396(3) . ?
C17A C22A 1.403(3) . ?
C18A C19A 1.396(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.398(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.373(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.384(3) . ?
C22A H22A 0.9500 . ?
C26A H26A 1.0000 . ?
C26A C27A 1.504(3) . ?
C26A C28A 1.513(3) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C29A H29A 1.0000 . ?
C29A C30A 1.532(11) . ?
C29A C31A 1.514(9) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C23A H23A 1.0000 . ?
C23A C24A 1.491(8) . ?
C23A C25A 1.524(7) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
Ti1B O1B 1.9184(12) . ?
Ti1B O2B 1.9364(10) . ?
Ti1B O3B 1.8306(12) . ?
Ti1B O4B 1.8343(12) . ?
Ti1B N1B 2.2652(13) . ?
Ti1B N4B 2.3123(13) . ?
O1B C7B 1.340(2) . ?
O2B C18B 1.3366(18) . ?
O3B C23B 1.406(2) . ?
O4B C29B 1.441(4) . ?
O4B C26B 1.420(3) . ?
N1B C1B 1.334(2) . ?
N1B C6B 1.4084(19) . ?
N2B C1B 1.3408(19) . ?
N2B C2B 1.458(2) . ?
N2B C4B 1.445(2) . ?
N3B C1B 1.362(2) . ?
N3B C3B 1.471(2) . ?
N3B C5B 1.456(2) . ?
N4B C12B 1.324(2) . ?
N4B C17B 1.4125(19) . ?
N5B C12B 1.362(2) . ?
N5B C13B 1.456(2) . ?
N5B C15B 1.454(2) . ?
N6B C12B 1.337(2) . ?
N6B C14B 1.452(2) . ?
N6B C16B 1.445(3) . ?
C2B H2BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B C3B 1.523(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B C7B 1.407(2) . ?
C6B C11B 1.396(2) . ?
C7B C8B 1.393(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.392(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.397(3) . ?
C11B H11B 0.9500 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.520(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B H15D 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.402(2) . ?
C17B C22B 1.398(2) . ?
C18B C19B 1.398(2) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.392(3) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.381(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.391(3) . ?
C22B H22B 0.9500 . ?
C23B H23B 1.0000 . ?
C23B C24B 1.507(3) . ?
C23B C25B 1.506(3) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C29B H29B 1.0000 . ?
C29B C30B 1.521(6) . ?
C29B C31B 1.484(8) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C26B H26B 1.0000 . ?
C26B C27B 1.491(6) . ?
C26B C28B 1.494(7) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1A O1A C7A C6A 10.14(19) . . . . ?
Ti1A O1A C7A C8A -171.64(12) . . . . ?
Ti1A O2A C18A C17A -3.0(2) . . . . ?
Ti1A O2A C18A C19A 177.50(16) . . . . ?
Ti1A O3A C29A C30A 162.2(6) . . . . ?
Ti1A O3A C29A C31A -76.2(6) . . . . ?
Ti1A O3A C23A C24A 114.9(5) . . . . ?
Ti1A O3A C23A C25A -120.8(4) . . . . ?
Ti1A O4A C26A C27A -113.84(19) . . . . ?
Ti1A O4A C26A C28A 124.08(18) . . . . ?
Ti1A N1A C1A N2A 107.35(18) . . . . ?
Ti1A N1A C1A N3A -71.9(2) . . . . ?
Ti1A N1A C6A C7A -4.78(15) . . . . ?
Ti1A N1A C6A C11A 172.56(13) . . . . ?
Ti1A N4A C12A N5A -115.13(17) . . . . ?
Ti1A N4A C12A N6A 63.0(2) . . . . ?
Ti1A N4A C17A C18A -3.45(17) . . . . ?
Ti1A N4A C17A C22A -178.41(14) . . . . ?
O1A Ti1A O3A C29A -129.5(3) . . . . ?
O1A Ti1A O3A C23A -173.7(5) . . . . ?
O1A Ti1A O4A C26A -140.66(15) . . . . ?
O1A C7A C8A C9A -178.41(15) . . . . ?
O2A Ti1A O3A C29A 32.7(4) . . . . ?
O2A Ti1A O3A C23A -11.5(5) . . . . ?
O2A Ti1A O4A C26A 54.35(16) . . . . ?
O2A C18A C19A C20A 179.3(2) . . . . ?
O3A Ti1A O4A C26A -44.09(16) . . . . ?
O4A Ti1A O3A C29A 127.1(3) . . . . ?
O4A Ti1A O3A C23A 82.9(5) . . . . ?
N1A Ti1A O3A C29A -131.7(4) . . . . ?
N1A Ti1A O3A C23A -175.9(5) . . . . ?
N1A Ti1A O4A C26A 146.54(16) . . . . ?
N1A C6A C7A O1A -1.8(2) . . . . ?
N1A C6A C7A C8A 179.94(14) . . . . ?
N1A C6A C11A C10A -179.90(16) . . . . ?
N2A C2A C3A N3A 17.6(2) . . . . ?
N4A Ti1A O3A C29A -43.0(3) . . . . ?
N4A Ti1A O3A C23A -87.2(5) . . . . ?
N4A Ti1A O4A C26A 98.8(2) . . . . ?
N4A C17A C18A O2A 4.2(2) . . . . ?
N4A C17A C18A C19A -176.24(18) . . . . ?
N4A C17A C22A C21A 175.92(17) . . . . ?
N5A C13A C14A N6A -22.56(19) . . . . ?
C1A N1A C6A C7A 134.91(16) . . . . ?
C1A N1A C6A C11A -47.8(2) . . . . ?
C1A N2A C2A C3A -16.7(2) . . . . ?
C1A N3A C3A C2A -13.9(2) . . . . ?
C2A N2A C1A N1A -170.79(18) . . . . ?
C2A N2A C1A N3A 8.6(2) . . . . ?
C3A N3A C1A N1A -176.69(18) . . . . ?
C3A N3A C1A N2A 3.9(2) . . . . ?
C4A N2A C1A N1A -28.8(3) . . . . ?
C4A N2A C1A N3A 150.54(19) . . . . ?
C4A N2A C2A C3A -161.34(18) . . . . ?
C5A N3A C1A N1A -19.6(3) . . . . ?
C5A N3A C1A N2A 160.97(19) . . . . ?
C5A N3A C3A C2A -172.3(2) . . . . ?
C6A N1A C1A N2A -26.9(3) . . . . ?
C6A N1A C1A N3A 153.83(17) . . . . ?
C6A C7A C8A C9A -0.2(2) . . . . ?
C7A C6A C11A C10A -2.7(2) . . . . ?
C7A C8A C9A C10A -1.8(3) . . . . ?
C8A C9A C10A C11A 1.5(3) . . . . ?
C9A C10A C11A C6A 0.7(3) . . . . ?
C11A C6A C7A O1A -179.31(14) . . . . ?
C11A C6A C7A C8A 2.4(2) . . . . ?
C12A N4A C17A C18A -160.08(16) . . . . ?
C12A N4A C17A C22A 25.0(2) . . . . ?
C12A N5A C13A C14A 22.73(19) . . . . ?
C12A N6A C14A C13A 16.1(2) . . . . ?
C13A N5A C12A N4A 164.89(16) . . . . ?
C13A N5A C12A N6A -13.47(19) . . . . ?
C14A N6A C12A N4A 179.26(16) . . . . ?
C14A N6A C12A N5A -2.3(2) . . . . ?
C15A N5A C12A N4A 23.9(3) . . . . ?
C15A N5A C12A N6A -154.49(17) . . . . ?
C15A N5A C13A C14A 165.73(16) . . . . ?
C16A N6A C12A N4A 17.4(3) . . . . ?
C16A N6A C12A N5A -164.12(17) . . . . ?
C16A N6A C14A C13A 178.76(18) . . . . ?
C17A N4A C12A N5A 38.1(2) . . . . ?
C17A N4A C12A N6A -143.74(16) . . . . ?
C17A C18A C19A C20A -0.2(3) . . . . ?
C18A C17A C22A C21A 1.3(3) . . . . ?
C18A C19A C20A C21A 1.0(4) . . . . ?
C19A C20A C21A C22A -0.7(4) . . . . ?
C20A C21A C22A C17A -0.4(3) . . . . ?
C22A C17A C18A O2A 179.51(16) . . . . ?
C22A C17A C18A C19A -1.0(3) . . . . ?
Ti1B O1B C7B C6B 5.2(2) . . . . ?
Ti1B O1B C7B C8B -173.84(14) . . . . ?
Ti1B O2B C18B C17B -14.80(18) . . . . ?
Ti1B O2B C18B C19B 165.96(12) . . . . ?
Ti1B O3B C23B C24B 87.5(2) . . . . ?
Ti1B O3B C23B C25B -149.65(17) . . . . ?
Ti1B O4B C29B C30B -152.4(3) . . . . ?
Ti1B O4B C29B C31B 85.1(5) . . . . ?
Ti1B O4B C26B C27B 138.8(3) . . . . ?
Ti1B O4B C26B C28B -93.6(5) . . . . ?
Ti1B N1B C1B N2B -59.47(19) . . . . ?
Ti1B N1B C1B N3B 119.75(16) . . . . ?
Ti1B N1B C6B C7B 3.52(16) . . . . ?
Ti1B N1B C6B C11B 177.02(15) . . . . ?
Ti1B N4B C12B N5B -103.32(18) . . . . ?
Ti1B N4B C12B N6B 75.77(19) . . . . ?
Ti1B N4B C17B C18B 4.21(16) . . . . ?
Ti1B N4B C17B C22B -172.70(14) . . . . ?
O1B Ti1B O3B C23B -63.56(17) . . . . ?
O1B Ti1B O4B C29B -36.9(3) . . . . ?
O1B Ti1B O4B C26B 11.2(3) . . . . ?
O1B C7B C8B C9B 179.08(19) . . . . ?
O2B Ti1B O3B C23B 128.58(17) . . . . ?
O2B Ti1B O4B C29B 124.0(3) . . . . ?
O2B Ti1B O4B C26B 172.0(3) . . . . ?
O2B C18B C19B C20B 178.48(15) . . . . ?
O3B Ti1B O4B C29B -132.4(3) . . . . ?
O3B Ti1B O4B C26B -84.3(3) . . . . ?
O4B Ti1B O3B C23B 33.90(18) . . . . ?
N1B Ti1B O3B C23B -113.2(2) . . . . ?
N1B Ti1B O4B C29B 38.8(3) . . . . ?
N1B Ti1B O4B C26B 86.9(3) . . . . ?
N1B C6B C7B O1B -5.5(2) . . . . ?
N1B C6B C7B C8B 173.57(16) . . . . ?
N1B C6B C11B C10B -172.64(18) . . . . ?
N2B C2B C3B N3B 18.95(18) . . . . ?
N4B Ti1B O3B C23B -157.89(17) . . . . ?
N4B Ti1B O4B C29B 129.0(4) . . . . ?
N4B Ti1B O4B C26B 177.1(3) . . . . ?
N4B C17B C18B O2B 5.2(2) . . . . ?
N4B C17B C18B C19B -175.55(14) . . . . ?
N4B C17B C22B C21B 176.27(16) . . . . ?
N5B C13B C14B N6B -8.6(3) . . . . ?
C1B N1B C6B C7B 167.05(14) . . . . ?
C1B N1B C6B C11B -19.4(2) . . . . ?
C1B N2B C2B C3B -14.14(19) . . . . ?
C1B N3B C3B C2B -18.81(19) . . . . ?
C2B N2B C1B N1B -177.93(15) . . . . ?
C2B N2B C1B N3B 2.73(19) . . . . ?
C3B N3B C1B N1B -168.55(16) . . . . ?
C3B N3B C1B N2B 10.74(19) . . . . ?
C4B N2B C1B N1B -13.8(2) . . . . ?
C4B N2B C1B N3B 166.85(15) . . . . ?
C4B N2B C2B C3B -178.95(15) . . . . ?
C5B N3B C1B N1B -24.3(3) . . . . ?
C5B N3B C1B N2B 154.97(16) . . . . ?
C5B N3B C3B C2B -165.29(15) . . . . ?
C6B N1B C1B N2B 139.73(15) . . . . ?
C6B N1B C1B N3B -41.1(2) . . . . ?
C6B C7B C8B C9B 0.1(3) . . . . ?
C7B C6B C11B C10B 0.5(3) . . . . ?
C7B C8B C9B C10B 0.3(4) . . . . ?
C8B C9B C10B C11B -0.4(4) . . . . ?
C9B C10B C11B C6B 0.0(3) . . . . ?
C11B C6B C7B O1B -179.54(15) . . . . ?
C11B C6B C7B C8B -0.5(3) . . . . ?
C12B N4B C17B C18B -132.56(15) . . . . ?
C12B N4B C17B C22B 50.5(2) . . . . ?
C12B N5B C13B C14B 8.5(3) . . . . ?
C12B N6B C14B C13B 6.4(3) . . . . ?
C13B N5B C12B N4B 174.34(19) . . . . ?
C13B N5B C12B N6B -4.8(2) . . . . ?
C14B N6B C12B N4B 179.52(18) . . . . ?
C14B N6B C12B N5B -1.3(2) . . . . ?
C15B N5B C12B N4B 25.5(3) . . . . ?
C15B N5B C12B N6B -153.72(19) . . . . ?
C15B N5B C13B C14B 158.5(2) . . . . ?
C16B N6B C12B N4B 12.6(3) . . . . ?
C16B N6B C12B N5B -168.20(19) . . . . ?
C16B N6B C14B C13B 173.8(2) . . . . ?
C17B N4B C12B N5B 29.2(3) . . . . ?
C17B N4B C12B N6B -151.76(16) . . . . ?
C17B C18B C19B C20B -0.7(2) . . . . ?
C18B C17B C22B C21B -0.5(3) . . . . ?
C18B C19B C20B C21B -1.1(3) . . . . ?
C19B C20B C21B C22B 2.1(3) . . . . ?
C20B C21B C22B C17B -1.3(3) . . . . ?
C22B C17B C18B O2B -177.74(15) . . . . ?
C22B C17B C18B C19B 1.5(2) . . . . ?
