##############################################################################
###    CIF submission form for molecular structure report (Acta Cryst. B)  ###
###                                         Version: 2.0.2  (6 July 1998)  ###
##############################################################################

# This is an electronic "form" for submitting a structural paper to Acta Cryst.
# Section C as a Crystallographic Information File. Full details of the format
# of such files are given in the paper "The Crystallographic Information File
# (CIF): a New Standard Archive File for Crystallography" by S. R. Hall, F. H.
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. 
#
# The current version of the core CIF dictionary is obtainable from
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.
# A few data names below appear in the 1998 Notes for Authors [Acta Cryst.
# (1998), C54, 153-168] but are not yet in an approved dictionary; these
# are indicated by the comment 'Not in version 2.0.1'.
#
# Note that all fields should be numeric or character type EXCEPT those which
# are flagged as 'text' - free-form text of any length may be included in
# these latter fields provided the text block begins and ends with a semicolon
# as the first character of a new line. Note also that the query marks
# '?' are significant as placeholders, and should not be deleted where a data
# item is not given, UNLESS the accompanying data name is also deleted.
# Lines should not exceed 80 characters in length.
#
# An example file derived from this form and annotated in the 1998 Notes for
# Authors may be retrieved as ftp://ftp.iucr.org/pub/example.cif.

#=============================================================================
data_global
#==============================================================================




# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   IUCrJ
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# SUBMISSION DETAILS
_publ_contact_author_name               'Jozef Kožíšek'
_publ_contact_author_address            
;  
Department of Physical Chemistry 
Slovak University of Technology
Radlinského 9
SK-811 07 Bratislava
Slovak Republic
;
_publ_contact_author_email   'jozef.kozisek@stuba.sk'
_publ_contact_letter
; 
?
; 
_publ_requested_journal     'IUCrJ'

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;
Electronic structure of Schiff-base titanium(IV) peroxo[[2,2'-[1,2-phenylenebis
(nitrilomethylidyne)]bis[6-methoxyphenolato]](2-)-N2,N2',O1,O1'] hydrate. 
Possible model structure of the reaction center for the theoretical study 
of hemoglobin.
;
_publ_section_abstract
;
An extensive characterization of C22H18N2O6Ti.H2O was performed by 
topological analysis according to Bader's Quantum Theory of Atoms in 
Molecules (QTAIM) from the experimentally (multipole model) and 
theoretically (DFT) determined electron density. This study is the 
first example of the experimental electronic structure of a coordination 
compound in which a peroxo anion is bonded to a 3d central atom. 
Titanium coordination polyhedron could be described as a deformed 
tetrahedral pyramid if the midpoint of the peroxide O-O bond 
(side-on mode) is considered to be in the quasi-apical position. 
According to the multipole model (MM) results, the titanium atom has 
a positive QTAIM charge of 2.05 e- which does not correspond to the 
formal Ti (IV) oxidation state. On the other hand, the peroxo oxygen 
atoms O(1) and O(2) have MM QTAIM charges of -0.27 and -0.12, respectively. 
This asymmetric charge density distribution on the peroxo oxygens 
agrees with the distorted orientation of the O2 moiety with respect to 
the Ti atom. Despite that the overall MM charge of the O2 moiety is more 
remote from the formal -2 charge than from the neutral O2 one, the O--O 
distance remains close to the one in the peroxo O22- anion. In the case 
of DFT results, the Ti atom charge is also found to be close to +2, 
the O2X- moiety charge is around -1, the optimized O--O distance is shorter 
by only ca 0.04 Å than the experimental one of 1.5005(16) Å, and 
the DFT d-populations on Ti are found lower than the experimental MM one. 
This study is the first experimental electronic structure of transition 
metal peroxo complex. 
;
_publ_section_title_footnote
.         

 

 
#----------------------------------------------------------------------------#
#                     AUTHOR INFORMATION                                     #
#----------------------------------------------------------------------------#

loop_
    _publ_author_name
    _publ_author_address
	'Júlia Adamko Kožišková'
;
Institute of Physical Chemistry and Chemical Physics
Slovak University of Technology in Bratislava
Radlinského 9, Bratislava
SK-81107
Slovakia

;

    'Martin Breza'
;
Institute of Physical Chemistry and Chemical Physics
Slovak University of Technology in Bratislava
Radlinského 9, Bratislava
SK-81107
Slovakia
;

    'Marián Valko'
;
Institute of Physical Chemistry and Chemical Physics
Slovak University of Technology in Bratislava
Radlinského 9, Bratislava
SK-81107
Slovakia
;

    'Peter Herich'
;
Institute of Information Engineering, Automation and Mathematics
Slovak University of Technology in Bratislava
Radlinského 9, Bratislava
SK-81107
Slovakia
;

    'Lukáš Bučínsky'
;
Institute of Physical Chemistry and Chemical Physics
Slovak University of Technology in Bratislava
Radlinského 9, Bratislava
SK-81107
Slovakia
;
    'Jozef Kožíšek'
;
Institute of Physical Chemistry and Chemical Physics
Slovak University of Technology in Bratislava
Radlinského 9, Bratislava
SK-81107
Slovakia
;
data_I

_audit_creation_date               2020-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number             2018/3

_audit_contact_author_email        jozef.kozisek@stuba.sk
_audit_contact_author_name         'Jozef Kozisek'
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C22 H18 N2 O6 Ti, H2 O'
_chemical_formula_sum              'C22 H20 N2 O7 Ti'
_chemical_formula_weight           472.30
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0015 0.0009 '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' 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ti' 'Ti' 0.2060 0.2830 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                   7.47978(24)
_cell_length_b                   12.2525(4)
_cell_length_c                   12.6131(4)
_cell_angle_alpha                115.6367(24)
_cell_angle_beta                 91.030(3)
_cell_angle_gamma                103.625(3)
_cell_volume                     1003.29(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    80862
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      45.20

_exptl_crystal_description       'rod'
_exptl_crystal_colour            'yellow'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.031
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              95673
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, 
pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.4641
_exptl_absorpt_correction_T_max  0.9906

loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
   0   1   0  0.0220
   0  -1   0  0.0090
  -1   0   0  0.0630
   1   0   0  0.0670
   0   0   1  0.0350
   0   0  -1  0.0200
   0  -1   1  0.0220
   0   1  -1  0.0100

#--------------------------------------------------------------------------
# EXPERIMENTAL DATA
#--------------------------------------------------------------------------

_diffrn_reflns_av_R_equivalents    0.0696
_diffrn_reflns_av_unetI/netI       0.0307
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'HPAD'
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Incoatec HB I\ms 2.0'
_diffrn_source_type              'Incoatec Ag tube'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Ag
_diffrn_source_voltage           50
_diffrn_source_current           0.880
_diffrn_source_power             0.044
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      '6075 frames, detector distance = 40 mm' 
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max 1.000


_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.553
_reflns_number_total             7662
_reflns_number_gt                5946
_reflns_d_resolution_high        0.399
_reflns_d_resolution_low         7.20
_reflns_limit_h_min              -18
_reflns_limit_h_max              17
_reflns_limit_k_min              -30
_reflns_limit_k_max              30
_reflns_limit_l_min              -31
_reflns_limit_l_max              31
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          35.
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'

_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;

_refine_diff_density_max           1.191
_refine_diff_density_min           -0.477
_refine_diff_density_rms           0.073
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       299
_refine_ls_number_reflns           7660
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0551
_refine_ls_R_factor_gt             0.0348
_refine_ls_restrained_S_all        1.035
_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)+(0.0420P)²+0.4368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0808
_refine_ls_wR_factor_ref           0.0890
_refine_special_details            
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 C1 C 0.72603(15) 0.43736(11) 0.44467(10) 0.00955(19) Uani 1 1 d . . . . .
 C2 C 0.79873(15) 0.37308(11) 0.49783(10) 0.0111(2) Uani 1 1 d . . . . .
 C3 C 0.87446(16) 0.43539(12) 0.61656(11) 0.0132(2) Uani 1 1 d . . . . .
 H3 H 0.925625 0.392358 0.651121 0.016 Uiso 1 1 calc R . . . .
 C4 C 0.87636(16) 0.56126(12) 0.68618(10) 0.0136(2) Uani 1 1 d . . . . .
 H4 H 0.931074 0.603543 0.766971 0.016 Uiso 1 1 calc R . . . .
 C5 C 0.79895(16) 0.62359(11) 0.63751(10) 0.0121(2) Uani 1 1 d . . . . .
 H5 H 0.795376 0.707628 0.685728 0.015 Uiso 1 1 calc R . . . .
 C6 C 0.72461(15) 0.56273(11) 0.51569(10) 0.00973(19) Uani 1 1 d . . . . .
 C7 C 0.86838(18) 0.18369(13) 0.47116(13) 0.0175(2) Uani 1 1 d . . . . .
 H7A H 0.857019 0.098314 0.409220 0.026 Uiso 1 1 calc GR . . . .
 H7B H 0.803787 0.179502 0.536769 0.026 Uiso 1 1 calc GR . . . .
 H7C H 0.999922 0.227791 0.500495 0.026 Uiso 1 1 calc GR . . . .
 C8 C 0.65025(15) 0.63350(11) 0.46911(10) 0.00999(19) Uani 1 1 d . . . . .
 H8 H 0.637780 0.712998 0.524596 0.012 Uiso 1 1 calc R . . . .
 C9 C 0.29875(16) 0.21594(11) 0.02418(10) 0.0112(2) Uani 1 1 d . . . . .
 C10 C 0.22885(16) 0.08292(11) -0.03958(11) 0.0130(2) Uani 1 1 d . . . . .
 C11 C 0.10401(18) 0.02958(12) -0.14203(11) 0.0166(2) Uani 1 1 d . . . . .
 H11 H 0.059748 -0.059308 -0.185029 0.020 Uiso 1 1 calc R . . . .
 C12 C 0.04177(19) 0.10637(12) -0.18325(11) 0.0187(2) Uani 1 1 d . . . . .
 H12 H -0.043600 0.068806 -0.254056 0.022 Uiso 1 1 calc R . . . .
 C13 C 0.10395(18) 0.23531(12) -0.12153(11) 0.0169(2) Uani 1 1 d . . . . .
 H13 H 0.059749 0.286467 -0.148915 0.020 Uiso 1 1 calc R . . . .
 C14 C 0.23417(16) 0.29175(11) -0.01692(10) 0.0119(2) Uani 1 1 d . . . . .
 C15 C 0.23932(19) -0.11590(12) -0.05324(13) 0.0181(2) Uani 1 1 d . . . . .
 H15A H 0.273436 -0.142353 -0.133549 0.027 Uiso 1 1 calc GR . . . .
 H15B H 0.104523 -0.146276 -0.057995 0.027 Uiso 1 1 calc GR . . . .
 H15C H 0.301762 -0.151063 -0.011653 0.027 Uiso 1 1 calc GR . . . .
 C16 C 0.28669(16) 0.42630(11) 0.04962(10) 0.0120(2) Uani 1 1 d . . . . .
 H16 H 0.224542 0.471282 0.023371 0.014 Uiso 1 1 calc R . . . .
 C17 C 0.53915(16) 0.68106(11) 0.32222(10) 0.01049(19) Uani 1 1 d . . . . .
 C18 C 0.44052(16) 0.62485(11) 0.20729(10) 0.01047(19) Uani 1 1 d . . . . .
 C19 C 0.37874(18) 0.69832(12) 0.16358(11) 0.0146(2) Uani 1 1 d . . . . .
 H19 H 0.312020 0.660433 0.085993 0.017 Uiso 1 1 calc R . . . .
 C20 C 0.41515(19) 0.82711(12) 0.23393(12) 0.0163(2) Uani 1 1 d . . . . .
 H20 H 0.372849 0.877281 0.204388 0.020 Uiso 1 1 calc R . . . .
 C21 C 0.51348(18) 0.88309(11) 0.34770(12) 0.0155(2) Uani 1 1 d . . . . .
 H21 H 0.537464 0.971233 0.395231 0.019 Uiso 1 1 calc R . . . .
 C22 C 0.57661(17) 0.81134(11) 0.39215(11) 0.0137(2) Uani 1 1 d . . . . .
 H22 H 0.644731 0.850151 0.469419 0.016 Uiso 1 1 calc R . . . .
 N1 N 0.59828(13) 0.59803(9) 0.35711(9) 0.00970(17) Uani 1 1 d . . . . .
 N2 N 0.41254(14) 0.49223(9) 0.14315(9) 0.00984(17) Uani 1 1 d . . . . .
 O1 O 0.76909(14) 0.38499(9) 0.10348(9) 0.01872(19) Uani 1 1 d . . . . .
 O2 O 0.81169(13) 0.51947(9) 0.18586(9) 0.01756(18) Uani 1 1 d . . . . .
 O3 O 0.65739(12) 0.37639(8) 0.33029(7) 0.01150(16) Uani 1 1 d . . . . .
 O4 O 0.41672(12) 0.26415(8) 0.12239(8) 0.01294(16) Uani 1 1 d . . . . .
 O5 O 0.78738(13) 0.24994(8) 0.42306(8) 0.01485(17) Uani 1 1 d . . . . .
 O6 O 0.29530(13) 0.01875(8) 0.01041(9) 0.01624(18) Uani 1 1 d . . . . .
 Ti01 Ti 0.60040(3) 0.42139(2) 0.21082(2) 0.00894(5) Uani 1 1 d . . . . .
 O7 O 0.40140(16) 0.11234(10) 0.27540(10) 0.0220(2) Uani 1 1 d . . . . .
 H7D H 0.500(3) 0.161(2) 0.296(2) 0.042(6) Uiso 1 1 d . . . . .
 H7E H 0.380(3) 0.104(2) 0.210(2) 0.034(6) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 C1 C2 1.4182(16) . ?
 C1 C6 1.4069(16) . ?
 C1 O3 1.3278(13) . ?
 C2 C3 1.3866(16) . ?
 C2 O5 1.3706(15) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.4025(18) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.3772(17) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.4172(15) . ?
 C6 C8 1.4362(16) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C7 O5 1.4278(15) . ?
 C8 H8 0.9500 . ?
 C8 N1 1.3058(14) . ?
 C9 C10 1.4233(16) . ?
 C9 C14 1.4086(17) . ?
 C9 O4 1.3206(13) . ?
 C10 C11 1.3810(17) . ?
 C10 O6 1.3655(15) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.4118(19) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.3765(18) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.4194(16) . ?
 C14 C16 1.4360(16) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C15 O6 1.4346(15) . ?
 C16 H16 0.9500 . ?
 C16 N2 1.3067(14) . ?
 C17 C18 1.4064(15) . ?
 C17 C22 1.4024(16) . ?
 C17 N1 1.4201(15) . ?
 C18 C19 1.3944(16) . ?
 C18 N2 1.4264(15) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.3888(17) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.3940(18) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.3867(18) . ?
 C22 H22 0.9500 . ?
 N1 Ti01 2.1565(10) . ?
 N2 Ti01 2.1515(10) . ?
 O1 O2 1.4682(14) . ?
 O1 Ti01 1.8514(10) . ?
 O2 Ti01 1.8685(10) . ?
 O3 Ti01 1.8877(9) . ?
 O4 Ti01 1.9188(9) . ?
 O7 H7D 0.79(2) . ?
 O7 H7E 0.79(2) . ?

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
 C6 C1 C2 118.85(10) . . ?
 O3 C1 C2 118.98(11) . . ?
 O3 C1 C6 122.15(10) . . ?
 C3 C2 C1 120.08(11) . . ?
 O5 C2 C1 114.75(10) . . ?
 O5 C2 C3 125.17(11) . . ?
 C2 C3 H3 119.6 . . ?
 C2 C3 C4 120.72(11) . . ?
 C4 C3 H3 119.6 . . ?
 C3 C4 H4 120.0 . . ?
 C5 C4 C3 120.04(11) . . ?
 C5 C4 H4 120.0 . . ?
 C4 C5 H5 119.9 . . ?
 C4 C5 C6 120.19(11) . . ?
 C6 C5 H5 119.9 . . ?
 C1 C6 C5 120.03(11) . . ?
 C1 C6 C8 122.25(10) . . ?
 C5 C6 C8 117.72(11) . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 O5 C7 H7A 109.5 . . ?
 O5 C7 H7B 109.5 . . ?
 O5 C7 H7C 109.5 . . ?
 C6 C8 H8 117.2 . . ?
 N1 C8 C6 125.65(11) . . ?
 N1 C8 H8 117.2 . . ?
 C14 C9 C10 118.93(10) . . ?
 O4 C9 C10 118.79(11) . . ?
 O4 C9 C14 122.23(10) . . ?
 C11 C10 C9 120.22(11) . . ?
 O6 C10 C9 114.07(10) . . ?
 O6 C10 C11 125.71(11) . . ?
 C10 C11 H11 119.8 . . ?
 C10 C11 C12 120.40(11) . . ?
 C12 C11 H11 119.8 . . ?
 C11 C12 H12 119.8 . . ?
 C13 C12 C11 120.44(11) . . ?
 C13 C12 H12 119.8 . . ?
 C12 C13 H13 120.0 . . ?
 C12 C13 C14 119.94(12) . . ?
 C14 C13 H13 120.0 . . ?
 C9 C14 C13 120.05(11) . . ?
 C9 C14 C16 121.32(10) . . ?
 C13 C14 C16 118.47(11) . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 O6 C15 H15A 109.5 . . ?
 O6 C15 H15B 109.5 . . ?
 O6 C15 H15C 109.5 . . ?
 C14 C16 H16 117.2 . . ?
 N2 C16 C14 125.66(11) . . ?
 N2 C16 H16 117.2 . . ?
 C18 C17 N1 115.45(10) . . ?
 C22 C17 C18 119.75(11) . . ?
 C22 C17 N1 124.78(10) . . ?
 C17 C18 N2 115.18(10) . . ?
 C19 C18 C17 120.07(11) . . ?
 C19 C18 N2 124.75(10) . . ?
 C18 C19 H19 120.1 . . ?
 C20 C19 C18 119.73(11) . . ?
 C20 C19 H19 120.1 . . ?
 C19 C20 H20 119.9 . . ?
 C19 C20 C21 120.30(12) . . ?
 C21 C20 H20 119.9 . . ?
 C20 C21 H21 119.7 . . ?
 C22 C21 C20 120.62(11) . . ?
 C22 C21 H21 119.7 . . ?
 C17 C22 H22 120.2 . . ?
 C21 C22 C17 119.52(11) . . ?
 C21 C22 H22 120.2 . . ?
 C8 N1 C17 119.89(10) . . ?
 C8 N1 Ti01 126.18(8) . . ?
 C17 N1 Ti01 113.89(7) . . ?
 C16 N2 C18 120.06(10) . . ?
 C16 N2 Ti01 126.04(8) . . ?
 C18 N2 Ti01 113.84(7) . . ?
 O2 O1 Ti01 67.37(6) . . ?
 O1 O2 Ti01 66.14(5) . . ?
 C1 O3 Ti01 136.06(8) . . ?
 C9 O4 Ti01 134.45(8) . . ?
 C2 O5 C7 116.60(10) . . ?
 C10 O6 C15 116.94(10) . . ?
 N2 Ti01 N1 75.04(4) . . ?
 O1 Ti01 N1 129.63(4) . . ?
 O1 Ti01 N2 105.75(4) . . ?
 O1 Ti01 O2 46.49(4) . . ?
 O1 Ti01 O3 108.41(4) . . ?
 O1 Ti01 O4 94.65(4) . . ?
 O2 Ti01 N1 83.21(4) . . ?
 O2 Ti01 N2 93.65(4) . . ?
 O2 Ti01 O3 111.24(4) . . ?
 O2 Ti01 O4 138.56(4) . . ?
 O3 Ti01 N1 84.69(4) . . ?
 O3 Ti01 N2 145.78(4) . . ?
 O3 Ti01 O4 92.42(4) . . ?
 O4 Ti01 N1 134.20(4) . . ?
 O4 Ti01 N2 82.88(4) . . ?
 H7D O7 H7E 101(2) . . ?


#\#CIF_1.1
 
#  Archive CIF produced by XD routine XDCIF
#  Created on 20-Jul-20  at 09:55:27
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : /apps/chemistry/xd/xd2016/lib/xd/xdcif.dat
#  CIF files read  : fft lsm geo
 
 
data_multipole
 
_audit_creation_date           '20-Jul-20 T09:55:27-00:00'
_audit_creation_method         'XD routine XDCIF'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
 
_cell_length_a                          7.4805(3)
_cell_length_b                          12.2501(5)
_cell_length_c                          12.6152(5)
_cell_angle_alpha                       115.664(3)
_cell_angle_beta                        91.005(3)
_cell_angle_gamma                       103.630(3)
_cell_volume                            1003.15(8)
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_correction_type          FACE 
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_structure_refinement         'Volkov et al, (2006)'
_computing_molecular_graphics           'Volkov et al, (2006)'
_computing_publication_material         'Volkov et al, (2006)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
        ?
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
;    calc w2 = q/[s²(Fo²) + (0.00 P)² + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo² + 0.6667 Fc²)
           q = 1.0
;
_refine_ls_extinction_method            none
_refine_ls_number_reflns                45972
_refine_ls_number_parameters            890
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.42
_refine_ls_R_factor_gt                  0.039
_refine_ls_wR_factor_ref                0.033
_refine_ls_goodness_of_fit_ref          0.91
_refine_ls_shift/su_max                 0
_refine_diff_density_max                2.376
_refine_diff_density_min                -0.823
_refine_diff_density_rms                0.134
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
Ti(1) Ti 0.600467(5) 0.421376(3) 0.210894(3) 0.006 Uani 1 2
O(1) O 0.77066(3) 0.38333(2) 0.102378(19) 0.014 Uani 1 2
O(2) O 0.81302(3) 0.52126(2) 0.186576(19) 0.013 Uani 1 2
O-(3) O- 0.65786(3) 0.37656(2) 0.33112(2) 0.01 Uani 1 2
O-(4) O- 0.41567(3) 0.26380(2) 0.12239(2) 0.012 Uani 1 2
O-(5) O- 0.78749(3) 0.24985(2) 0.42310(2) 0.013 Uani 1 2
O-(6) O- 0.29539(3) 0.01895(2) 0.01072(2) 0.015 Uani 1 2
O-(7) O- 0.40132(4) 0.11258(2) 0.27527(3) 0.02 Uani 1 2
N(1) N 0.59837(2) 0.598345(17) 0.357554(17) 0.007 Uani 1 2
N(2) N 0.41245(2) 0.492585(18) 0.143151(16) 0.008 Uani 1 2
C(1) C 0.72620(2) 0.437192(18) 0.444556(15) 0.008 Uani 1 2
C(2) C 0.79857(2) 0.372761(18) 0.497348(16) 0.009 Uani 1 2
C(3) C 0.87438(2) 0.43495(2) 0.616564(17) 0.011 Uani 1 2
C(4) C 0.87687(2) 0.56138(2) 0.686527(16) 0.011 Uani 1 2
C(5) C 0.79911(2) 0.623588(19) 0.637318(16) 0.01 Uani 1 2
C(6) C 0.72488(2) 0.562796(18) 0.515747(15) 0.007 Uani 1 2
C(7) C 0.86822(3) 0.18392(2) 0.47106(2) 0.015 Uani 1 2
C(8) C 0.65024(2) 0.633556(17) 0.469138(16) 0.008 Uani 1 2
C(9) C 0.29890(2) 0.215881(17) 0.024527(15) 0.009 Uani 1 2
C(10) C 0.22905(2) 0.083165(18) -0.038962(17) 0.011 Uani 1 2
C(11) C 0.10361(3) 0.02921(2) -0.142006(17) 0.014 Uani 1 2
C(12) C 0.04184(3) 0.10643(2) -0.183326(18) 0.017 Uani 1 2
C(13) C 0.10399(3) 0.23542(2) -0.121387(17) 0.014 Uani 1 2
C(14) C 0.23418(2) 0.291952(18) -0.016881(15) 0.01 Uani 1 2
C(15) C 0.23991(3) -0.115409(18) -0.05265(2) 0.016 Uani 1 2
C(16) C 0.28679(2) 0.426392(18) 0.049604(15) 0.01 Uani 1 2
C(17) C 0.53908(2) 0.680948(17) 0.322317(15) 0.008 Uani 1 2
C(18) C 0.44066(2) 0.624494(17) 0.207234(15) 0.008 Uani 1 2
C(19) C 0.37867(3) 0.697986(19) 0.163417(17) 0.012 Uani 1 2
C(20) C 0.41533(3) 0.82719(2) 0.233943(18) 0.014 Uani 1 2
C(21) C 0.51374(3) 0.883431(19) 0.347936(18) 0.014 Uani 1 2
C(22) C 0.57687(3) 0.811275(18) 0.392372(16) 0.012 Uani 1 2
H(3) H 0.93580(2) 0.39041(2) 0.659768(17) 0.0386(7) Uiso 1 2
H(4) H 0.93631(2) 0.60915(2) 0.779174(16) 0.0267(7) Uiso 1 2
H(5) H 0.79674(2) 0.719999(19) 0.691374(16) 0.010895 Uiso 1 2
H(7A) H 0.85745(3) 0.09225(2) 0.39943(2) 0.0331(8) Uiso 1 2
H(7B) H 1.01177(3) 0.23312(2) 0.50627(2) 0.0317(7) Uiso 1 2
H(7C) H 0.79011(3) 0.16785(2) 0.53628(2) 0.0335(8) Uiso 1 2
H(8) H 0.64450(2) 0.726085(17) 0.533503(16) 0.0262(7) Uiso 1 2
H(11) H 0.05652(3) -0.07246(2) -0.188831(17) 0.0454(8) Uiso 1 2
H(12) H -0.05997(3) 0.06339(2) -0.261941(18) 0.0516(8) Uiso 1 2
H(13) H 0.05442(3) 0.29719(2) -0.148125(17) 0.0297(7) Uiso 1 2
H(15A) H 0.26562(3) -0.156033(18) -0.14363(2) 0.0418(9) Uiso 1 2
H(15B) H 0.31547(3) -0.147962(18) -0.00407(2) 0.0304(7) Uiso 1 2
H(15C) H 0.09269(3) -0.153368(18) -0.05867(2) 0.0437(7) Uiso 1 2
H(16) H 0.20902(2) 0.478879(18) 0.026258(15) 0.0295(7) Uiso 1 2
H(19) H 0.30492(3) 0.661421(19) 0.075237(17) 0.0301(7) Uiso 1 2
H(20) H 0.36428(3) 0.88377(2) 0.200711(18) 0.0272(7) Uiso 1 2
H(21) H 0.53288(3) 0.982926(19) 0.403801(18) 0.0421(8) Uiso 1 2
H(22) H 0.65132(3) 0.854479(18) 0.481264(16) 0.0448(8) Uiso 1 2
H(7D) H 0.52694(4) 0.17015(2) 0.30419(3) 0.0247(9) Uiso 1 2
H(7E) H 0.36517(4) 0.10174(2) 0.19529(3) 0.0210(8) Uiso 1 2
 
 
 
#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#
 
loop_
    _atom_rho_multipole_atom_label
    _atom_rho_multipole_coeff_Pv
    _atom_rho_multipole_coeff_P00
    _atom_rho_multipole_coeff_P11
    _atom_rho_multipole_coeff_P1-1
    _atom_rho_multipole_coeff_P10
    _atom_rho_multipole_coeff_P20
    _atom_rho_multipole_coeff_P21
    _atom_rho_multipole_coeff_P2-1
    _atom_rho_multipole_coeff_P22
    _atom_rho_multipole_coeff_P2-2
    _atom_rho_multipole_coeff_P30
    _atom_rho_multipole_coeff_P31
    _atom_rho_multipole_coeff_P3-1
    _atom_rho_multipole_coeff_P32
    _atom_rho_multipole_coeff_P3-2
    _atom_rho_multipole_coeff_P33
    _atom_rho_multipole_coeff_P3-3
    _atom_rho_multipole_coeff_P40
    _atom_rho_multipole_coeff_P41
    _atom_rho_multipole_coeff_P4-1
    _atom_rho_multipole_coeff_P42
    _atom_rho_multipole_coeff_P4-2
    _atom_rho_multipole_coeff_P43
    _atom_rho_multipole_coeff_P4-3
    _atom_rho_multipole_coeff_P44
    _atom_rho_multipole_coeff_P4-4
    _atom_rho_multipole_kappa
    _atom_rho_multipole_kappa_prime0
    _atom_rho_multipole_kappa_prime1
    _atom_rho_multipole_kappa_prime2
    _atom_rho_multipole_kappa_prime3
    _atom_rho_multipole_kappa_prime4
Ti(1) 2.713(6) 0 -0.094(2) -0.002(2) 0.061(2) 0.016(3) 0.063(3) 0.071(3)
-0.024(3) 0.031(2) 0.024(3) -0.005(2) -0.016(3) 0.029(2) -0.035(2) 0.002(2)
-0.004(2) 0.051(3) 0.060(3) -0.042(3) -0.045(3) -0.064(3) -0.067(3) 0.021(3)
0.049(3) -0.072(3) 1.068248 1 1 1 1 1
O(1) 6.105(2) 0 0.316(3) 0.253(3) -0.116(3) -0.021(2) -0.041(3) -0.013(2)
0.029(3) 0.121(3) 0.019(2) -0.082(2) 0.004(2) -0.045(2) -0.010(2) 0.105(3)
0.036(2) 0 0 0 0 0 0 0 0 0 0.9354(4) 1 1 1 1 1
O(2) 5.990(2) 0 0.272(3) 0.141(3) -0.002(3) -0.060(2) 0.035(2) -0.002(2)
-0.027(3) 0.128(3) -0.014(2) -0.110(2) -0.020(2) 0.036(2) 0.021(2) 0.066(2)
0.017(2) 0 0 0 0 0 0 0 0 0 0.9354(4) 1 1 1 1 1
O-(3) 6.739(4) 0 0.173(4) -0.095(4) -0.006(3) -0.046(3) 0.001(3) -0.011(2)
0.117(3) 0.066(3) -0.048(2) 0.002(2) -0.019(2) -0.047(2) -0.042(2) 0.039(2)
0.130(2) 0 0 0 0 0 0 0 0 0 1.0363(4) 1 1 1 1 1
O-(4) 6.642(5) 0 0.113(3) 0.007(4) -0.101(3) -0.018(3) -0.025(3) 0.010(3)
0.120(3) 0.087(3) -0.002(2) 0.008(2) 0.002(2) 0.026(2) 0.003(2) -0.013(2)
0.092(2) 0 0 0 0 0 0 0 0 0 1.0363(4) 1 1 1 1 1
O-(5) 6.694(5) 0 0.015(4) -0.025(4) 0.001(4) -0.078(3) 0.024(3) 0.001(3)
0.050(4) -0.055(4) -0.002(2) -0.052(3) -0.053(2) 0.023(3) 0.009(3) 0.208(3)
-0.030(4) 0 0 0 0 0 0 0 0 0 1.0363(4) 1 1 1 1 1
O-(6) 6.548(5) 0 0.003(5) 0.057(4) -0.042(4) 0.022(3) -0.017(4) -0.017(3)
-0.029(4) 0.019(4) -0.003(3) 0.064(3) -0.049(2) -0.035(3) 0.010(3) 0.152(3)
-0.022(4) 0 0 0 0 0 0 0 0 0 1.0363(4) 1 1 1 1 1
O-(7) 6.600(5) 0 0.015(4) 0.021(4) -0.053(4) 0.014(3) -0.004(2) 0.003(2)
-0.015(3) 0.071(2) 0.005(2) 0.006(2) -0.024(2) 0.017(2) -0.002(2) 0.022(3)
-0.0262(19) 0 0 0 0 0 0 0 0 0 1.0363(4) 1 1 1 1 1
N(1) 5.174(8) 0 0.129(3) -0.032(4) -0.006(3) -0.172(3) 0.022(3) 0.024(3)
0.024(4) 0.004(4) 0.038(2) 0.009(2) 0.067(2) 0.008(2) -0.017(2) 0.154(3)
0.039(3) 0 0 0 0 0 0 0 0 0 0.9881(6) 1 1 1 1 1
N(2) 5.178(7) 0 0.097(3) 0.028(4) -0.020(3) -0.132(3) 0.020(3) -0.003(3)
0.049(4) 0.047(4) -0.026(2) 0.022(2) 0.040(2) -0.022(2) 0.021(2) 0.170(3)
-0.006(3) 0 0 0 0 0 0 0 0 0 0.9881(6) 1 1 1 1 1
C(1) 3.909(7) 0 -0.042(4) 0.057(4) -0.026(3) -0.223(3) 0.013(3) 0.039(3)
0.020(4) 0.055(5) 0.031(3) -0.091(3) 0.011(3) 0.024(3) -0.038(3) 0.270(4)
0.045(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(2) 3.873(7) 0 -0.193(4) 0.079(4) -0.006(3) -0.144(3) 0.030(3) -0.001(3)
-0.080(4) 0.010(5) 0.029(3) -0.070(3) 0.026(3) 0.040(3) -0.039(3) 0.256(4)
0.132(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(3) 3.980(7) 0 0.045(5) 0.034(4) -0.011(3) -0.161(3) 0.014(3) 0.039(3) 0.074(5)
-0.019(5) -0.023(3) 0.029(3) 0.010(2) 0.028(3) -0.028(3) 0.224(4) -0.006(4) 0 0
0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(4) 4.147(7) 0 -0.056(5) 0.094(4) -0.003(3) -0.204(3) 0.002(3) 0.027(3)
0.000(5) -0.082(5) -0.044(3) -0.006(3) 0.020(3) -0.027(3) 0.015(3) 0.275(4)
0.034(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(5) 4.018(7) 0 -0.028(4) -0.125(5) 0.047(3) -0.149(3) 0.042(3) 0.005(3)
-0.064(4) 0.019(4) 0.001(3) -0.027(3) 0.017(3) 0.010(3) 0.011(3) 0.158(3)
-0.028(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(6) 4.193(7) 0 -0.011(4) 0.019(4) -0.003(3) -0.147(3) 0.032(3) 0.027(3)
-0.030(4) 0.003(4) 0.018(3) -0.028(3) 0.007(3) 0.005(3) 0.047(3) 0.268(4)
-0.036(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(7) 3.948(7) 0 -0.197(4) 0.042(5) -0.032(5) 0.044(3) 0.048(4) -0.108(3)
-0.133(4) -0.016(4) 0.080(3) -0.192(3) 0.152(3) 0.089(3) 0.052(3) 0.176(3)
0.139(3) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(8) 4.046(7) 0 -0.063(4) -0.027(5) 0.015(2) -0.223(3) 0.022(3) 0.009(2)
-0.034(4) -0.020(5) 0.045(3) 0.028(3) 0.045(2) -0.008(3) -0.050(3) 0.239(3)
0.097(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(9) 3.953(7) 0 -0.098(4) 0.039(4) -0.087(3) -0.224(3) -0.011(3) -0.035(3)
0.033(4) 0.093(4) -0.001(3) -0.066(3) 0.018(3) -0.015(3) 0.031(3) 0.336(4)
0.131(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(10) 3.889(7) 0 -0.098(4) 0.113(4) 0.068(3) -0.115(3) -0.077(4) 0.011(3)
-0.018(4) -0.020(5) 0.069(3) -0.177(3) -0.003(3) 0.019(3) -0.012(3) 0.213(4)
0.089(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(11) 3.945(8) 0 0.068(5) 0.045(4) 0.046(3) -0.164(4) 0.039(4) 0.014(3)
-0.014(5) -0.066(5) 0.046(3) -0.033(3) -0.017(3) 0.025(3) 0.013(3) 0.183(4)
0.026(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(12) 4.023(8) 0 -0.033(5) 0.000(5) 0.015(3) -0.154(4) 0.059(4) -0.001(3)
0.057(5) -0.061(5) -0.034(3) 0.020(3) 0.013(3) -0.029(3) -0.032(3) 0.217(4)
0.017(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(13) 4.004(8) 0 -0.031(4) -0.042(5) -0.005(3) -0.144(4) -0.039(3) 0.025(3)
-0.046(4) -0.031(4) -0.035(3) -0.038(3) 0.015(3) -0.046(3) 0.012(3) 0.261(3)
-0.068(3) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(14) 3.985(7) 0 0.008(4) 0.019(4) -0.035(3) -0.188(3) -0.001(3) 0.028(3)
-0.003(4) 0.021(4) 0.011(3) -0.047(3) 0.029(3) -0.014(3) -0.073(3) 0.217(3)
-0.075(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(15) 3.811(8) 0 -0.184(4) 0.096(5) -0.079(5) 0.169(3) -0.008(4) -0.029(3)
-0.197(4) 0.009(4) -0.029(2) -0.176(3) 0.188(3) 0.027(3) 0.016(3) 0.171(3)
0.000(3) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(16) 4.035(7) 0 -0.058(4) -0.034(4) 0.014(3) -0.218(3) -0.064(3) -0.006(3)
-0.036(4) 0.026(4) 0.035(3) 0.000(3) 0.050(3) -0.037(3) 0.065(3) 0.269(3)
-0.204(3) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(17) 4.039(7) 0 -0.075(4) 0.039(4) 0.045(3) -0.122(3) 0.006(3) 0.008(3)
-0.097(4) 0.034(4) -0.023(3) -0.007(3) 0.008(3) -0.068(3) 0.010(3) 0.260(3)
-0.106(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(18) 3.928(7) 0 0.089(4) 0.051(4) -0.015(3) -0.169(3) 0.003(3) -0.002(3)
0.043(4) -0.044(4) 0.007(3) 0.021(3) 0.013(3) -0.003(3) 0.010(3) 0.187(4)
-0.108(5) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(19) 4.071(7) 0 -0.058(5) 0.056(4) 0.015(3) -0.155(4) 0.020(3) -0.037(3)
-0.051(4) 0.026(5) 0.034(3) -0.013(3) -0.010(3) -0.003(3) -0.012(3) 0.291(3)
0.076(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(20) 3.983(8) 0 -0.050(5) -0.012(5) -0.037(3) -0.142(4) -0.050(3) -0.028(3)
-0.029(5) 0.000(4) -0.009(3) 0.059(3) -0.004(3) -0.049(3) 0.047(3) 0.229(3)
0.000(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(21) 4.048(8) 0 0.080(5) -0.016(5) -0.015(3) -0.217(4) -0.021(3) 0.086(3)
0.065(5) 0.000(4) 0.071(3) -0.024(3) 0.048(3) -0.039(3) -0.049(3) 0.298(4)
0.015(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
C(22) 4.046(7) 0 -0.004(4) 0.059(4) 0.003(3) -0.179(3) -0.041(3) 0.021(3)
-0.043(4) -0.011(4) -0.033(3) -0.010(3) -0.005(3) -0.049(3) 0.010(3) 0.237(3)
-0.023(4) 0 0 0 0 0 0 0 0 0 1.0011(3) 1 1 1 1 1
H(3) 0.994(6) 0 0 0 0.160(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(4) 0.881(5) 0 0 0 0.123(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(5) 0.816(4) 0 0 0 0.067(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(7A) 0.865(6) 0 0 0 0.121(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(7B) 0.932(6) 0 0 0 0.091(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(7C) 0.817(6) 0 0 0 0.046(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(8) 0.898(5) 0 0 0 0.097(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(11) 1.036(6) 0 0 0 0.177(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(12) 1.026(6) 0 0 0 0.117(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(13) 0.900(6) 0 0 0 0.113(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(15A) 0.851(6) 0 0 0 0.048(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(15B) 0.891(6) 0 0 0 0.125(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(15C) 0.980(6) 0 0 0 0.128(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(16) 0.848(6) 0 0 0 0.047(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(19) 0.867(5) 0 0 0 0.129(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(20) 0.822(6) 0 0 0 0.119(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(21) 0.953(6) 0 0 0 0.133(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(22) 0.981(5) 0 0 0 0.151(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(7D) 0.686(4) 0 0 0 0.197(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H(7E) 0.696(4) 0 0 0 0.171(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
 
loop_
    _atom_local_axes_atom_label
    _atom_local_axes_atom0
    _atom_local_axes_ax1
    _atom_local_axes_atom1
    _atom_local_axes_atom2
    _atom_local_axes_ax2
TI(1) O-(3) X TI(1) N(1) Y
O(1) O(2) X O(1) TI(1) Y
O(2) O(1) X O(2) TI(1) Y
O-(3) TI(1) X O-(3) C(1) Y
O-(4) TI(1) X O-(4) C(9) Y
O-(5) C(2) X O-(5) C(7) Y
O-(6) C(10) X O-(6) C(15) Y
O-(7) H(7D) X O-(7) H(7E) Y
N(1) TI(1) X N(1) C(8) Y
N(2) TI(1) X N(2) C(16) Y
C(1) O-(3) X C(1) C(6) Y
C(2) O-(5) X C(2) C(3) Y
C(3) C(4) X C(3) C(2) Y
C(4) C(3) X C(4) C(5) Y
C(5) C(6) X C(5) C(4) Y
C(6) C(1) X C(6) C(5) Y
C(7) O-(5) X C(7) C(3) Y
C(8) C(6) X C(8) N(1) Y
C(9) O-(4) X C(9) C(14) Y
C(10) O-(6) X C(10) C(11) Y
C(11) C(12) X C(11) C(10) Y
C(12) C(11) X C(12) C(13) Y
C(13) C(14) X C(13) C(12) Y
C(14) C(9) X C(14) C(13) Y
C(15) O-(6) X C(15) C(11) Y
C(16) C(15) X C(16) N(2) Y
C(17) N(1) X C(17) C(18) Y
C(18) C(19) X C(18) C(17) Y
C(19) C(18) X C(19) C(20) Y
C(20) C(21) X C(20) C(19) Y
C(21) C(20) X C(21) C(22) Y
C(22) C(17) X C(22) C(21) Y
H(3) C(3) Z H(3) C(2) Y
H(4) C(4) Z H(4) C(5) Y
H(5) C(5) Z H(5) C(4) Y
H(7A) C(7) Z H(7A) H(7C) Y
H(7B) C(7) Z H(7B) H(7A) Y
H(7C) C(7) Z H(7C) H(7A) Y
H(8) C(8) Z H(8) N(1) Y
H(11) C(11) Z H(11) C(10) Y
H(12) C(12) Z H(12) C(13) Y
H(13) C(13) Z H(13) C(12) Y
H(15A) C(15) Z H(15A) H(15B) Y
H(15B) C(15) Z H(15B) H(15A) Y
H(15C) C(15) Z H(15C) H(15B) Y
H(16) C(16) Z H(16) N(2) Y
H(19) C(19) Z H(19) H(16) Y
H(20) C(20) Z H(20) C(19) Y
H(21) C(21) Z H(21) C(22) Y
H(22) C(22) Z H(22) C(21) Y
H(7D) O-(7) Z H(7D) H(7E) Y
H(7E) O-(7) Z H(7E) H(7D) Y
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
TI(1) O(1) 1.8709(12) 1_555 1_555 yes
TI(1) O(2) 1.8827(11) 1_555 1_555 yes
TI(1) O-(3) 1.8962(11) 1_555 1_555 yes
TI(1) O-(4) 1.9249(10) 1_555 1_555 yes
O-(3) O-(4) 2.7617(15) 1_555 1_555 yes
O-(3) O-(5) 2.6317(17) 1_555 1_555 yes
O-(3) C(1) 1.3174(12) 1_555 1_555 yes
O-(4) O-(6) 2.6104(16) 1_555 1_555 yes
O-(4) C(9) 1.3132(12) 1_555 1_555 yes
O-(5) C(2) 1.3669(15) 1_555 1_555 yes
O-(5) C(7) 1.4224(15) 1_555 1_555 yes
O-(6) C(10) 1.3630(16) 1_555 1_555 yes
O-(6) C(15) 1.4308(14) 1_555 1_555 yes
O-(7) H(7D) 0.98299654(4) 1_555 1_555 yes
O-(7) H(7E) 0.98300538(3) 1_555 1_555 yes
N(1) C(8) 1.3016(11) 1_555 1_555 yes
N(1) C(17) 1.4186(13) 1_555 1_555 yes
N(2) C(16) 1.3064(10) 1_555 1_555 yes
N(2) C(18) 1.4181(12) 1_555 1_555 yes
C(1) C(2) 1.4155(12) 1_555 1_555 yes
C(1) C(6) 1.4088(12) 1_555 1_555 yes
C(2) C(3) 1.3921(11) 1_555 1_555 yes
C(3) C(4) 1.4070(14) 1_555 1_555 yes
C(3) H(3) 1.082999451(10) 1_555 1_555 yes
C(4) C(5) 1.3822(14) 1_555 1_555 yes
C(4) H(4) 1.082992285(17) 1_555 1_555 yes
C(5) C(6) 1.4145(10) 1_555 1_555 yes
C(5) H(5) 1.082992553(13) 1_555 1_555 yes
C(6) C(8) 1.4377(13) 1_555 1_555 yes
C(7) H(7A) 1.07700371(2) 1_555 1_555 yes
C(7) H(7B) 1.07700499(3) 1_555 1_555 yes
C(7) H(7C) 1.076997526(18) 1_555 1_555 yes
C(8) H(8) 1.083000547(13) 1_555 1_555 yes
C(9) C(10) 1.4194(12) 1_555 1_555 yes
C(9) C(14) 1.4146(13) 1_555 1_555 yes
C(10) C(11) 1.3885(11) 1_555 1_555 yes
C(11) C(12) 1.4159(16) 1_555 1_555 yes
C(11) H(11) 1.082995168(16) 1_555 1_555 yes
C(12) C(13) 1.3765(14) 1_555 1_555 yes
C(12) H(12) 1.08300207(2) 1_555 1_555 yes
C(13) C(14) 1.4186(10) 1_555 1_555 yes
C(13) H(13) 1.082997435(10) 1_555 1_555 yes
C(14) C(16) 1.4343(12) 1_555 1_555 yes
C(15) H(15A) 1.076997752(17) 1_555 1_555 yes
C(15) H(15B) 1.076996352(13) 1_555 1_555 yes
C(15) H(15C) 1.07700067(2) 1_555 1_555 yes
C(16) H(16) 1.083000318(10) 1_555 1_555 yes
C(17) C(18) 1.4074(10) 1_555 1_555 yes
C(17) C(22) 1.4022(12) 1_555 1_555 yes
C(18) C(19) 1.3964(13) 1_555 1_555 yes
C(19) C(20) 1.3925(13) 1_555 1_555 yes
C(19) H(19) 1.082998025(16) 1_555 1_555 yes
C(20) C(21) 1.3965(12) 1_555 1_555 yes
C(20) H(20) 1.082991298(12) 1_555 1_555 yes
C(21) C(22) 1.3911(14) 1_555 1_555 yes
C(21) H(21) 1.083004497(17) 1_555 1_555 yes
C(22) H(22) 1.083004380(15) 1_555 1_555 yes
 
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_2
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
O(1) TI(1) O(2) 47.27(5) 1_555 1_555 1_555 yes
O(1) TI(1) O-(3) 108.14(5) 1_555 1_555 1_555 yes
O(1) TI(1) O-(4) 94.50(5) 1_555 1_555 1_555 yes
O(2) TI(1) O-(3) 111.17(5) 1_555 1_555 1_555 yes
O(2) TI(1) O-(4) 139.04(5) 1_555 1_555 1_555 yes
O-(3) TI(1) O-(4) 92.56(5) 1_555 1_555 1_555 yes
TI(1) O-(3) O-(4) 44.13(3) 1_555 1_555 1_555 yes
TI(1) O-(3) O-(5) 156.37(7) 1_555 1_555 1_555 yes
TI(1) O-(3) C(1) 136.13(8) 1_555 1_555 1_555 yes
O-(4) O-(3) O-(5) 123.48(5) 1_555 1_555 1_555 yes
O-(4) O-(3) C(1) 162.23(9) 1_555 1_555 1_555 yes
O-(5) O-(3) C(1) 62.99(7) 1_555 1_555 1_555 yes
TI(1) O-(4) O-(3) 43.31(3) 1_555 1_555 1_555 yes
TI(1) O-(4) O-(6) 154.63(6) 1_555 1_555 1_555 yes
TI(1) O-(4) C(9) 134.37(9) 1_555 1_555 1_555 yes
O-(3) O-(4) O-(6) 119.59(6) 1_555 1_555 1_555 yes
O-(3) O-(4) C(9) 177.02(9) 1_555 1_555 1_555 yes
O-(6) O-(4) C(9) 63.29(7) 1_555 1_555 1_555 yes
O-(3) O-(5) C(2) 63.08(7) 1_555 1_555 1_555 yes
O-(3) O-(5) C(7) 176.55(10) 1_555 1_555 1_555 yes
C(2) O-(5) C(7) 116.76(10) 1_555 1_555 1_555 yes
O-(4) O-(6) C(10) 63.81(7) 1_555 1_555 1_555 yes
O-(4) O-(6) C(15) 176.66(10) 1_555 1_555 1_555 yes
C(10) O-(6) C(15) 117.13(10) 1_555 1_555 1_555 yes
H(7D) O-(7) H(7E) 107.7090656(15) 1_555 1_555 1_555 yes
C(8) N(1) C(17) 120.20(9) 1_555 1_555 1_555 yes
C(16) N(2) C(18) 120.38(9) 1_555 1_555 1_555 yes
O-(3) C(1) C(2) 118.83(10) 1_555 1_555 1_555 yes
O-(3) C(1) C(6) 122.20(9) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 118.94(8) 1_555 1_555 1_555 yes
O-(5) C(2) C(1) 115.09(9) 1_555 1_555 1_555 yes
O-(5) C(2) C(3) 124.78(10) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 120.13(9) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 120.64(9) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 122.64(6) 1_555 1_555 1_555 yes
C(4) C(3) H(3) 116.72(5) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.74(9) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 120.19(5) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 120.05(6) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 120.40(10) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 120.13(6) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 119.46(6) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 120.05(9) 1_555 1_555 1_555 yes
C(1) C(6) C(8) 122.19(8) 1_555 1_555 1_555 yes
C(5) C(6) C(8) 117.76(9) 1_555 1_555 1_555 yes
O-(5) C(7) H(7A) 106.87(7) 1_555 1_555 1_555 yes
O-(5) C(7) H(7B) 110.26(6) 1_555 1_555 1_555 yes
O-(5) C(7) H(7C) 111.34(8) 1_555 1_555 1_555 yes
H(7A) C(7) H(7B) 110.147556(2) 1_555 1_555 1_555 yes
H(7A) C(7) H(7C) 105.9456564(11) 1_555 1_555 1_555 yes
H(7B) C(7) H(7C) 112.0602352(16) 1_555 1_555 1_555 yes
N(1) C(8) C(6) 125.77(9) 1_555 1_555 1_555 yes
N(1) C(8) H(8) 118.32(6) 1_555 1_555 1_555 yes
C(6) C(8) H(8) 115.83(5) 1_555 1_555 1_555 yes
O-(4) C(9) C(10) 118.74(10) 1_555 1_555 1_555 yes
O-(4) C(9) C(14) 122.30(9) 1_555 1_555 1_555 yes
C(10) C(9) C(14) 118.91(8) 1_555 1_555 1_555 yes
O-(6) C(10) C(9) 114.17(9) 1_555 1_555 1_555 yes
O-(6) C(10) C(11) 125.50(10) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.34(9) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 120.15(9) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 117.89(6) 1_555 1_555 1_555 yes
C(12) C(11) H(11) 121.96(6) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 120.46(9) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 119.48(6) 1_555 1_555 1_555 yes
C(13) C(12) H(12) 119.99(6) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 120.06(10) 1_555 1_555 1_555 yes
C(12) C(13) H(13) 122.34(6) 1_555 1_555 1_555 yes
C(14) C(13) H(13) 117.59(6) 1_555 1_555 1_555 yes
C(9) C(14) C(13) 120.05(9) 1_555 1_555 1_555 yes
C(9) C(14) C(16) 121.24(8) 1_555 1_555 1_555 yes
C(13) C(14) C(16) 118.54(9) 1_555 1_555 1_555 yes
O-(6) C(15) H(15A) 116.46(7) 1_555 1_555 1_555 yes
O-(6) C(15) H(15B) 105.94(7) 1_555 1_555 1_555 yes
O-(6) C(15) H(15C) 112.08(7) 1_555 1_555 1_555 yes
H(15A) C(15) H(15B) 108.5379518(15) 1_555 1_555 1_555 yes
H(15A) C(15) H(15C) 103.4991398(12) 1_555 1_555 1_555 yes
H(15B) C(15) H(15C) 110.2829945(11) 1_555 1_555 1_555 yes
N(2) C(16) C(14) 125.83(9) 1_555 1_555 1_555 yes
N(2) C(16) H(16) 115.66(6) 1_555 1_555 1_555 yes
C(14) C(16) H(16) 118.29(5) 1_555 1_555 1_555 yes
N(1) C(17) C(18) 115.56(8) 1_555 1_555 1_555 yes
N(1) C(17) C(22) 124.47(8) 1_555 1_555 1_555 yes
C(18) C(17) C(22) 119.94(9) 1_555 1_555 1_555 yes
N(2) C(18) C(17) 115.45(9) 1_555 1_555 1_555 yes
N(2) C(18) C(19) 124.52(8) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 120.03(9) 1_555 1_555 1_555 yes
C(18) C(19) C(20) 119.67(9) 1_555 1_555 1_555 yes
C(18) C(19) H(19) 124.09(6) 1_555 1_555 1_555 yes
C(20) C(19) H(19) 116.21(6) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 120.37(10) 1_555 1_555 1_555 yes
C(19) C(20) H(20) 119.62(6) 1_555 1_555 1_555 yes
C(21) C(20) H(20) 120.00(7) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 120.48(10) 1_555 1_555 1_555 yes
C(20) C(21) H(21) 119.37(7) 1_555 1_555 1_555 yes
C(22) C(21) H(21) 120.02(6) 1_555 1_555 1_555 yes
C(17) C(22) C(21) 119.50(9) 1_555 1_555 1_555 yes
C(17) C(22) H(22) 119.88(5) 1_555 1_555 1_555 yes
C(21) C(22) H(22) 120.60(6) 1_555 1_555 1_555 yes
 

