#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306810.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_4306810
loop_
_publ_author_name
'Andrew J. Clulow'
'Jonathan D. Selby'
'Michael G. Cushion'
'Andrew D. Schwarz'
'Philip Mountford'
_publ_contact_author
;
 Prof P. Mountford           
 Chemistry Reaearch Laboratory
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       Philip.Mountford@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 285141'
_publ_contact_author_phone       '+44 1865 285140'
_publ_section_title
;
Synthesis, Structures and Reactivity of Group 4 Hydrazido Complexes
Supported by Calix[4]arene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12049
_journal_page_last               12062
_journal_paper_doi               10.1021/ic801735c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C53 H73 N3 O5 Ti1, 3 (C6 H6)'
_chemical_formula_sum            'C71 H91 N3 O5 Ti'
_chemical_formula_weight         1114.42
_chemical_name_systematic
;
Ti(Mecalix){N(tBu)C(NNMe3)O}.3 C6H6
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.0525(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0664(3)
_cell_length_b                   23.5233(6)
_cell_length_c                   23.6745(7)
_cell_measurement_reflns_used    11105
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      5
_cell_volume                     7266.4(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20979
_diffrn_reflns_theta_full        23.716
_diffrn_reflns_theta_max         24.449
_diffrn_reflns_theta_min         5.114
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11805
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.16P)² +15.10P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2808
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2808
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6641
_reflns_number_total             11805
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      29.85
_oxford_refine_ls_scale          0.1850(2)
_cod_data_source_file            ic801735c_si_001_1.cif
_cod_data_source_block           COMPOUND_10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C71 H91 N3 O5 Ti1'
_cod_database_code               4306810
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ti1 Ti 0.78706(7) 0.56197(4) 0.60840(4) 0.0332 1.0000 Uani . . . . . .
O1 O 0.7089(2) 0.55973(14) 0.69440(14) 0.0309 1.0000 Uani . . . . . .
O2 O 0.8464(2) 0.58134(14) 0.53911(14) 0.0296 1.0000 Uani . . . . . .
O3 O 0.8598(2) 0.61784(14) 0.64725(14) 0.0285 1.0000 Uani . . . . . .
O4 O 0.6647(2) 0.59422(14) 0.58729(14) 0.0283 1.0000 Uani . . . . . .
O5 O 0.9008(2) 0.50843(14) 0.63949(15) 0.0312 1.0000 Uani . . . . . .
N1 N 0.8930(3) 0.41236(19) 0.6081(2) 0.0388 1.0000 Uani . . . . . .
N2 N 1.0028(3) 0.4079(2) 0.6260(2) 0.0457 1.0000 Uani . . . . . .
N3 N 0.7581(3) 0.47835(18) 0.59683(19) 0.0318 1.0000 Uani . . . . . .
C1 C 1.0271(5) 0.3469(3) 0.6125(3) 0.0566 1.0000 Uani . . . . . .
C2 C 1.0694(5) 0.4450(3) 0.5939(3) 0.0595 1.0000 Uani . . . . . .
C3 C 1.0199(5) 0.4165(3) 0.6874(3) 0.0623 1.0000 Uani . . . . . .
C4 C 0.8544(4) 0.4634(2) 0.6158(2) 0.0312 1.0000 Uani . . . . . .
C5 C 0.6872(4) 0.4395(2) 0.5665(3) 0.0430 1.0000 Uani . . . . . .
C6 C 0.7294(6) 0.4199(3) 0.5112(3) 0.0695 1.0000 Uani . . . . . .
C7 C 0.6612(5) 0.3885(3) 0.6033(3) 0.0593 1.0000 Uani . . . . . .
C8 C 0.5884(5) 0.4725(3) 0.5529(4) 0.0744 1.0000 Uani . . . . . .
C9 C 0.6874(4) 0.6129(2) 0.7186(2) 0.0288 1.0000 Uani . . . . . .
C10 C 0.7617(3) 0.6388(2) 0.7539(2) 0.0279 1.0000 Uani . . . . . .
C11 C 0.7400(4) 0.6917(2) 0.7763(2) 0.0311 1.0000 Uani . . . . . .
C12 C 0.6472(3) 0.7194(2) 0.7650(2) 0.0273 1.0000 Uani . . . . . .
C13 C 0.5761(4) 0.6924(2) 0.7285(2) 0.0290 1.0000 Uani . . . . . .
C14 C 0.5942(3) 0.6396(2) 0.7045(2) 0.0279 1.0000 Uani . . . . . .
C15 C 0.6213(4) 0.7763(2) 0.7920(2) 0.0329 1.0000 Uani . . . . . .
C16 C 0.5675(4) 0.8160(3) 0.7485(3) 0.0476 1.0000 Uani . . . . . .
C17 C 0.5503(4) 0.7647(3) 0.8404(2) 0.0446 1.0000 Uani . . . . . .
C18 C 0.7172(4) 0.8070(2) 0.8165(2) 0.0392 1.0000 Uani . . . . . .
C19 C 0.8670(4) 0.6134(2) 0.7658(2) 0.0360 1.0000 Uani . . . . . .
C20 C 0.9455(3) 0.6370(2) 0.6740(2) 0.0275 1.0000 Uani . . . . . .
C21 C 0.9504(3) 0.6411(2) 0.7329(2) 0.0308 1.0000 Uani . . . . . .
C22 C 1.0334(4) 0.6682(3) 0.7601(2) 0.0425 1.0000 Uani . . . . . .
C23 C 1.1139(4) 0.6903(3) 0.7299(2) 0.0470 1.0000 Uani D . . . . .
C24 C 1.1115(4) 0.6800(2) 0.6714(2) 0.0386 1.0000 Uani . . . . . .
C25 C 1.0296(4) 0.6529(2) 0.6430(2) 0.0301 1.0000 Uani . . . . . .
C26 C 1.2032(4) 0.7198(4) 0.7603(3) 0.0899 1.0000 Uani D U . . . .
C27 C 1.2807(11) 0.7434(9) 0.7213(5) 0.0802 0.5000 Uani D U . . . .
C28 C 1.1868(13) 0.7373(10) 0.8203(5) 0.0907 0.5000 Uani D U . . . .
C29 C 1.3023(7) 0.6907(11) 0.7475(11) 0.1245 0.5000 Uani D U . . . .
C271 C 1.223(2) 0.7762(7) 0.7323(9) 0.1431 0.5000 Uani D U . . . .
C281 C 1.1637(12) 0.7684(7) 0.7945(9) 0.1099 0.5000 Uani D U . . . .
C291 C 1.2546(12) 0.6801(7) 0.8039(7) 0.1141 0.5000 Uani D U . . . .
C30 C 1.0317(4) 0.6376(2) 0.5812(2) 0.0303 1.0000 Uani . . . . . .
C31 C 0.8594(4) 0.6375(2) 0.5259(2) 0.0299 1.0000 Uani . . . . . .
C32 C 0.9490(3) 0.6663(2) 0.5432(2) 0.0288 1.0000 Uani . . . . . .
C33 C 0.9625(4) 0.7218(2) 0.5261(2) 0.0310 1.0000 Uani . . . . . .
C34 C 0.8900(4) 0.7512(2) 0.4924(2) 0.0320 1.0000 Uani . . . . . .
C35 C 0.7996(4) 0.7226(2) 0.4780(2) 0.0305 1.0000 Uani . . . . . .
C36 C 0.7814(4) 0.6667(2) 0.4936(2) 0.0291 1.0000 Uani . . . . . .
C37 C 0.9132(4) 0.8116(2) 0.4710(2) 0.0397 1.0000 Uani . . . . . .
C38 C 0.8164(5) 0.8420(3) 0.4486(3) 0.0608 1.0000 Uani . . . . . .
C39 C 0.9857(5) 0.8054(3) 0.4225(3) 0.0585 1.0000 Uani . . . . . .
C40 C 0.9651(6) 0.8469(3) 0.5175(3) 0.0627 1.0000 Uani . . . . . .
C41 C 0.6785(4) 0.6393(2) 0.4776(2) 0.0324 1.0000 Uani . . . . . .
C42 C 0.5928(3) 0.6313(2) 0.5697(2) 0.0273 1.0000 Uani . . . . . .
C43 C 0.5959(4) 0.6566(2) 0.5164(2) 0.0305 1.0000 Uani . . . . . .
C44 C 0.5236(4) 0.6978(2) 0.5014(2) 0.0315 1.0000 Uani . . . . . .
C45 C 0.4468(4) 0.7146(2) 0.5367(2) 0.0340 1.0000 Uani D . . . . .
C46 C 0.4437(4) 0.6862(2) 0.5888(2) 0.0325 1.0000 Uani . . . . . .
C47 C 0.5147(3) 0.6449(2) 0.6059(2) 0.0282 1.0000 Uani . . . . . .
C48 C 0.3727(3) 0.7634(2) 0.5208(2) 0.0454 1.0000 Uani D U . . . .
C49 C 0.2856(11) 0.7677(8) 0.5602(7) 0.0839 0.5000 Uani D U . . . .
C50 C 0.3352(15) 0.7600(8) 0.4594(4) 0.0878 0.5000 Uani D U . . . .
C51 C 0.4290(10) 0.8195(4) 0.5255(10) 0.0879 0.5000 Uani D U . . . .
C491 C 0.2628(5) 0.7436(5) 0.5234(7) 0.0490 0.5000 Uani D U . . . .
C501 C 0.3895(11) 0.7875(6) 0.4627(4) 0.0562 0.5000 Uani D U . . . .
C511 C 0.3921(10) 0.8118(5) 0.5621(6) 0.0547 0.5000 Uani D U . . . .
C52 C 0.5132(3) 0.6155(2) 0.6623(2) 0.0284 1.0000 Uani . . . . . .
C53 C 0.6805(5) 0.5109(3) 0.7277(3) 0.0588 1.0000 Uani . . . . . .
C101 C 0.2399(6) 0.5003(3) 0.7355(3) 0.0703 1.0000 Uani . . . . . .
C102 C 0.2098(5) 0.5422(3) 0.6986(3) 0.0579 1.0000 Uani . . . . . .
C103 C 0.2542(5) 0.5468(3) 0.6471(3) 0.0553 1.0000 Uani . . . . . .
C104 C 0.3304(5) 0.5089(3) 0.6333(3) 0.0543 1.0000 Uani . . . . . .
C105 C 0.3611(5) 0.4677(3) 0.6703(3) 0.0608 1.0000 Uani . . . . . .
C106 C 0.3174(7) 0.4631(3) 0.7212(4) 0.0783 1.0000 Uani . . . . . .
C201 C 0.7017(5) 0.7908(3) 0.6075(3) 0.0593 1.0000 Uani . . . . . .
C202 C 0.7769(5) 0.7606(3) 0.6355(3) 0.0581 1.0000 Uani . . . . . .
C203 C 0.8529(6) 0.7893(4) 0.6656(3) 0.0685 1.0000 Uani . . . . . .
C204 C 0.8529(6) 0.8484(4) 0.6672(3) 0.0746 1.0000 Uani . . . . . .
C205 C 0.7752(6) 0.8782(3) 0.6383(3) 0.0685 1.0000 Uani . . . . . .
C206 C 0.7005(6) 0.8499(3) 0.6085(3) 0.0617 1.0000 Uani . . . . . .
C301 C 0.9468(17) 0.4744(7) 0.1257(9) 0.0962 0.5000 Uani . U . . . .
C302 C 0.8733(17) 0.4418(7) 0.1379(8) 0.0871 0.5000 Uani . U . . . .
C303 C 0.7813(17) 0.4332(7) 0.1029(8) 0.0936 0.5000 Uani . U . . . .
C304 C 0.7747(19) 0.4621(9) 0.0519(9) 0.1077 0.5000 Uani . U . . . .
C305 C 0.858(2) 0.4959(9) 0.0394(9) 0.1093 0.5000 Uani . U . . . .
C306 C 0.9471(19) 0.5018(8) 0.0745(9) 0.1011 0.5000 Uani . U . . . .
C401 C 0.4439(10) 0.5179(5) 0.1042(5) 0.1665 0.5000 Uani D U . . . .
C402 C 0.5188(9) 0.5095(4) 0.1470(5) 0.1233 0.5000 Uani D U . . . .
C403 C 0.5340(7) 0.4557(5) 0.1701(4) 0.0853 0.5000 Uani D U . . . .
C404 C 0.4763(9) 0.4102(4) 0.1492(5) 0.0812 0.5000 Uani D U . . . .
C405 C 0.4054(8) 0.4181(5) 0.1044(5) 0.1291 0.5000 Uani D U . . . .
C406 C 0.3870(8) 0.4722(7) 0.0829(4) 0.1731 0.5000 Uani D U . . . .
H11 H 1.1006 0.3384 0.6232 0.0744 1.0000 Uiso R . . . . .
H12 H 0.9821 0.3211 0.6339 0.0744 1.0000 Uiso R . . . . .
H13 H 1.0138 0.3407 0.5710 0.0744 1.0000 Uiso R . . . . .
H21 H 1.1429 0.4407 0.6072 0.0807 1.0000 Uiso R . . . . .
H22 H 1.0476 0.4854 0.5987 0.0807 1.0000 Uiso R . . . . .
H23 H 1.0610 0.4342 0.5530 0.0807 1.0000 Uiso R . . . . .
H31 H 1.0942 0.4131 0.6995 0.0740 1.0000 Uiso R . . . . .
H32 H 0.9945 0.4551 0.6975 0.0740 1.0000 Uiso R . . . . .
H33 H 0.9800 0.3869 0.7071 0.0740 1.0000 Uiso R . . . . .
H61 H 0.6803 0.3933 0.4910 0.0874 1.0000 Uiso R . . . . .
H62 H 0.7960 0.3999 0.5199 0.0874 1.0000 Uiso R . . . . .
H63 H 0.7412 0.4536 0.4867 0.0874 1.0000 Uiso R . . . . .
H71 H 0.6133 0.3621 0.5820 0.0758 1.0000 Uiso R . . . . .
H72 H 0.6282 0.4027 0.6378 0.0758 1.0000 Uiso R . . . . .
H73 H 0.7258 0.3678 0.6149 0.0758 1.0000 Uiso R . . . . .
H81 H 0.5367 0.4481 0.5318 0.0937 1.0000 Uiso R . . . . .
H82 H 0.5600 0.4856 0.5891 0.0937 1.0000 Uiso R . . . . .
H83 H 0.6044 0.5063 0.5293 0.0937 1.0000 Uiso R . . . . .
H111 H 0.7935 0.7108 0.8015 0.0361 1.0000 Uiso R . . . . .
H131 H 0.5090 0.7115 0.7192 0.0343 1.0000 Uiso R . . . . .
H161 H 0.5513 0.8530 0.7669 0.0606 1.0000 Uiso R . . . . .
H162 H 0.6136 0.8231 0.7168 0.0606 1.0000 Uiso R . . . . .
H163 H 0.5025 0.7979 0.7332 0.0606 1.0000 Uiso R . . . . .
H171 H 0.5324 0.8015 0.8587 0.0555 1.0000 Uiso R . . . . .
H172 H 0.5869 0.7396 0.8689 0.0555 1.0000 Uiso R . . . . .
H173 H 0.4862 0.7455 0.8255 0.0555 1.0000 Uiso R . . . . .
H181 H 0.6968 0.8439 0.8336 0.0511 1.0000 Uiso R . . . . .
H182 H 0.7531 0.7828 0.8461 0.0511 1.0000 Uiso R . . . . .
H183 H 0.7644 0.8145 0.7854 0.0511 1.0000 Uiso R . . . . .
H191 H 0.8856 0.6171 0.8071 0.0461 1.0000 Uiso R . . . . .
H192 H 0.8635 0.5722 0.7553 0.0461 1.0000 Uiso R . . . . .
H221 H 1.0358 0.6725 0.8022 0.0502 1.0000 Uiso R . . . . .
H241 H 1.1706 0.6929 0.6495 0.0481 1.0000 Uiso R . . . . .
H271 H 1.3389 0.7622 0.7431 0.1087 0.5000 Uiso R . . . . .
H272 H 1.2448 0.7719 0.6959 0.1087 0.5000 Uiso R . . . . .
H273 H 1.3075 0.7118 0.6980 0.1087 0.5000 Uiso R . . . . .
H281 H 1.2487 0.7564 0.8383 0.1233 0.5000 Uiso R . . . . .
H282 H 1.1266 0.7634 0.8212 0.1233 0.5000 Uiso R . . . . .
H283 H 1.1723 0.7017 0.8416 0.1233 0.5000 Uiso R . . . . .
H291 H 1.3617 0.7102 0.7676 0.1419 0.5000 Uiso R . . . . .
H292 H 1.2970 0.6509 0.7619 0.1419 0.5000 Uiso R . . . . .
H293 H 1.3126 0.6899 0.7060 0.1419 0.5000 Uiso R . . . . .
H301 H 1.1003 0.6481 0.5676 0.0358 1.0000 Uiso R . . . . .
H302 H 1.0219 0.5955 0.5779 0.0358 1.0000 Uiso R . . . . .
H331 H 1.0276 0.7418 0.5381 0.0378 1.0000 Uiso R . . . . .
H351 H 0.7446 0.7433 0.4555 0.0394 1.0000 Uiso R . . . . .
H381 H 0.8344 0.8810 0.4354 0.0818 1.0000 Uiso R . . . . .
H382 H 0.7671 0.8451 0.4794 0.0818 1.0000 Uiso R . . . . .
H383 H 0.7842 0.8199 0.4163 0.0818 1.0000 Uiso R . . . . .
H391 H 1.0028 0.8438 0.4074 0.0748 1.0000 Uiso R . . . . .
H392 H 1.0503 0.7857 0.4360 0.0748 1.0000 Uiso R . . . . .
H393 H 0.9500 0.7825 0.3919 0.0748 1.0000 Uiso R . . . . .
H401 H 0.9795 0.8859 0.5033 0.0766 1.0000 Uiso R . . . . .
H402 H 1.0310 0.8280 0.5301 0.0766 1.0000 Uiso R . . . . .
H403 H 0.9198 0.8495 0.5502 0.0766 1.0000 Uiso R . . . . .
H411 H 0.6573 0.6500 0.4378 0.0424 1.0000 Uiso R . . . . .
H412 H 0.6874 0.5972 0.4802 0.0424 1.0000 Uiso R . . . . .
H441 H 0.5268 0.7167 0.4637 0.0404 1.0000 Uiso R . . . . .
H461 H 0.3879 0.6961 0.6144 0.0393 1.0000 Uiso R . . . . .
H491 H 0.2389 0.8000 0.5496 0.0928 0.5000 Uiso R . . . . .
H492 H 0.3088 0.7710 0.6010 0.0928 0.5000 Uiso R . . . . .
H493 H 0.2481 0.7309 0.5539 0.0928 0.5000 Uiso R . . . . .
H501 H 0.2877 0.7923 0.4499 0.0929 0.5000 Uiso R . . . . .
H502 H 0.3949 0.7616 0.4347 0.0929 0.5000 Uiso R . . . . .
H503 H 0.2979 0.7232 0.4530 0.0929 0.5000 Uiso R . . . . .
H511 H 0.3821 0.8520 0.5155 0.0984 0.5000 Uiso R . . . . .
H512 H 0.4504 0.8212 0.5666 0.0984 0.5000 Uiso R . . . . .
H513 H 0.4910 0.8219 0.5026 0.0984 0.5000 Uiso R . . . . .
H521 H 0.4440 0.6206 0.6778 0.0326 1.0000 Uiso R . . . . .
H522 H 0.5268 0.5740 0.6569 0.0326 1.0000 Uiso R . . . . .
H531 H 0.6988 0.4753 0.7075 0.0713 1.0000 Uiso R . . . . .
H532 H 0.7171 0.5119 0.7658 0.0713 1.0000 Uiso R . . . . .
H533 H 0.6048 0.5119 0.7321 0.0713 1.0000 Uiso R . . . . .
H1011 H 0.2085 0.4969 0.7730 0.0936 1.0000 Uiso R . . . . .
H1021 H 0.1541 0.5692 0.7080 0.0716 1.0000 Uiso R . . . . .
H1031 H 0.2322 0.5777 0.6201 0.0675 1.0000 Uiso R . . . . .
H1041 H 0.3626 0.5125 0.5961 0.0661 1.0000 Uiso R . . . . .
H1051 H 0.4158 0.4404 0.6601 0.0789 1.0000 Uiso R . . . . .
H1061 H 0.3405 0.4322 0.7480 0.0966 1.0000 Uiso R . . . . .
H2011 H 0.6465 0.7696 0.5856 0.0763 1.0000 Uiso R . . . . .
H2021 H 0.7767 0.7180 0.6350 0.0733 1.0000 Uiso R . . . . .
H2031 H 0.9092 0.7677 0.6862 0.0844 1.0000 Uiso R . . . . .
H2041 H 0.9095 0.8692 0.6885 0.0935 1.0000 Uiso R . . . . .
H2051 H 0.7729 0.9207 0.6409 0.0853 1.0000 Uiso R . . . . .
H2061 H 0.6453 0.8711 0.5865 0.0797 1.0000 Uiso R . . . . .
H2711 H 1.2829 0.7952 0.7526 0.1452 0.5000 Uiso R . . . . .
H2712 H 1.1627 0.8024 0.7311 0.1452 0.5000 Uiso R . . . . .
H2713 H 1.2409 0.7667 0.6928 0.1452 0.5000 Uiso R . . . . .
H2811 H 1.2236 0.7876 0.8144 0.1264 0.5000 Uiso R . . . . .
H2812 H 1.1180 0.7522 0.8230 0.1264 0.5000 Uiso R . . . . .
H2813 H 1.1245 0.7967 0.7703 0.1264 0.5000 Uiso R . . . . .
H2911 H 1.3142 0.6997 0.8237 0.1282 0.5000 Uiso R . . . . .
H2912 H 1.2039 0.6691 0.8322 0.1282 0.5000 Uiso R . . . . .
H2913 H 1.2789 0.6453 0.7845 0.1282 0.5000 Uiso R . . . . .
H3011 H 1.0028 0.4825 0.1551 0.1164 0.5000 Uiso R . . . . .
H3021 H 0.8803 0.4192 0.1737 0.1110 0.5000 Uiso R . . . . .
H3031 H 0.7242 0.4081 0.1142 0.1204 0.5000 Uiso R . . . . .
H3041 H 0.7153 0.4613 0.0234 0.1348 0.5000 Uiso R . . . . .
H3051 H 0.8576 0.5178 0.0032 0.1325 0.5000 Uiso R . . . . .
H3061 H 1.0075 0.5231 0.0611 0.1199 0.5000 Uiso R . . . . .
H4011 H 0.4273 0.5574 0.0912 0.1594 0.5000 Uiso R . . . . .
H4021 H 0.5620 0.5421 0.1612 0.1353 0.5000 Uiso R . . . . .
H4031 H 0.5918 0.4490 0.1987 0.1096 0.5000 Uiso R . . . . .
H4041 H 0.4919 0.3708 0.1629 0.1083 0.5000 Uiso R . . . . .
H4051 H 0.3644 0.3852 0.0887 0.1413 0.5000 Uiso R . . . . .
H4061 H 0.3280 0.4790 0.0551 0.1653 0.5000 Uiso R . . . . .
H4911 H 0.2153 0.7757 0.5133 0.0604 0.5000 Uiso R . . . . .
H4912 H 0.2483 0.7289 0.5618 0.0604 0.5000 Uiso R . . . . .
H4913 H 0.2524 0.7124 0.4950 0.0604 0.5000 Uiso R . . . . .
H5011 H 0.3409 0.8196 0.4539 0.0623 0.5000 Uiso R . . . . .
H5012 H 0.4615 0.8013 0.4602 0.0623 0.5000 Uiso R . . . . .
H5013 H 0.3760 0.7561 0.4349 0.0623 0.5000 Uiso R . . . . .
H5111 H 0.3449 0.8443 0.5524 0.0771 0.5000 Uiso R . . . . .
H5112 H 0.4648 0.8251 0.5615 0.0771 0.5000 Uiso R . . . . .
H5113 H 0.3787 0.7973 0.6007 0.0771 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ti1 . O2 . 167.42(14) yes
O1 . Ti1 . O3 . 79.51(13) yes
O2 . Ti1 . O3 . 92.09(14) yes
O1 . Ti1 . O4 . 80.17(13) yes
O2 . Ti1 . O4 . 93.21(14) yes
O3 . Ti1 . O4 . 105.26(15) yes
O1 . Ti1 . O5 . 90.89(13) yes
O2 . Ti1 . O5 . 97.76(14) yes
O3 . Ti1 . O5 . 85.08(14) yes
O4 . Ti1 . O5 . 164.66(15) yes
O1 . Ti1 . N3 . 90.50(15) yes
O2 . Ti1 . N3 . 101.42(16) yes
O3 . Ti1 . N3 . 148.43(16) yes
O4 . Ti1 . N3 . 102.34(16) yes
O5 . Ti1 . N3 . 65.04(15) yes
O1 . Ti1 . C4 . 95.02(15) yes
O2 . Ti1 . C4 . 97.18(16) yes
O3 . Ti1 . C4 . 117.42(16) yes
O4 . Ti1 . C4 . 135.47(16) yes
O5 . Ti1 . C4 . 32.37(14) yes
N3 . Ti1 . C4 . 33.15(16) yes
Ti1 . O1 . C9 . 116.2(3) yes
Ti1 . O1 . C53 . 129.0(3) yes
C9 . O1 . C53 . 114.7(4) yes
Ti1 . O2 . C31 . 119.2(3) yes
Ti1 . O3 . C20 . 151.2(3) yes
Ti1 . O4 . C42 . 162.8(3) yes
Ti1 . O5 . C4 . 91.9(3) yes
N2 . N1 . C4 . 113.5(4) yes
N1 . N2 . C1 . 102.7(4) yes
N1 . N2 . C2 . 113.7(5) yes
C1 . N2 . C2 . 108.6(5) yes
N1 . N2 . C3 . 111.5(4) yes
C1 . N2 . C3 . 108.4(5) yes
C2 . N2 . C3 . 111.4(5) yes
Ti1 . N3 . C4 . 92.5(3) yes
Ti1 . N3 . C5 . 141.7(3) yes
C4 . N3 . C5 . 123.5(4) yes
N2 . C1 . H11 . 110.3 no
N2 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
N2 . C1 . H13 . 108.6 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
N2 . C2 . H21 . 111.2 no
N2 . C2 . H22 . 109.0 no
H21 . C2 . H22 . 109.5 no
N2 . C2 . H23 . 108.2 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
N2 . C3 . H31 . 111.5 no
N2 . C3 . H32 . 108.9 no
H31 . C3 . H32 . 109.5 no
N2 . C3 . H33 . 108.0 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
Ti1 . C4 . N3 . 54.3(2) yes
Ti1 . C4 . O5 . 55.8(2) yes
N3 . C4 . O5 . 109.0(4) yes
Ti1 . C4 . N1 . 167.8(4) yes
N3 . C4 . N1 . 123.0(5) yes
O5 . C4 . N1 . 127.9(4) yes
N3 . C5 . C6 . 111.3(5) yes
N3 . C5 . C7 . 111.3(5) yes
C6 . C5 . C7 . 110.7(5) yes
N3 . C5 . C8 . 107.1(5) yes
C6 . C5 . C8 . 108.3(6) yes
C7 . C5 . C8 . 108.0(5) yes
C5 . C6 . H61 . 110.5 no
C5 . C6 . H62 . 108.5 no
H61 . C6 . H62 . 109.5 no
C5 . C6 . H63 . 109.4 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C5 . C7 . H71 . 110.5 no
C5 . C7 . H72 . 108.7 no
H71 . C7 . H72 . 109.5 no
C5 . C7 . H73 . 109.2 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C5 . C8 . H81 . 110.7 no
C5 . C8 . H82 . 108.8 no
H81 . C8 . H82 . 109.5 no
C5 . C8 . H83 . 108.8 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
O1 . C9 . C10 . 119.1(4) yes
O1 . C9 . C14 . 119.6(4) yes
C10 . C9 . C14 . 121.2(5) yes
C9 . C10 . C11 . 118.3(4) yes
C9 . C10 . C19 . 122.6(5) yes
C11 . C10 . C19 . 119.0(4) yes
C10 . C11 . C12 . 122.6(5) yes
C10 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 118.7 no
C11 . C12 . C13 . 117.0(5) yes
C11 . C12 . C15 . 122.6(4) yes
C13 . C12 . C15 . 120.4(4) yes
C12 . C13 . C14 . 122.7(4) yes
C12 . C13 . H131 . 118.6 no
C14 . C13 . H131 . 118.6 no
C9 . C14 . C13 . 118.1(4) yes
C9 . C14 . C52 . 123.6(4) yes
C13 . C14 . C52 . 118.2(4) yes
C12 . C15 . C16 . 110.9(4) yes
C12 . C15 . C17 . 108.2(4) yes
C16 . C15 . C17 . 109.7(4) yes
C12 . C15 . C18 . 112.0(4) yes
C16 . C15 . C18 . 107.7(5) yes
C17 . C15 . C18 . 108.4(4) yes
C15 . C16 . H161 . 109.6 no
C15 . C16 . H162 . 109.3 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C15 . C17 . H171 . 109.4 no
C15 . C17 . H172 . 108.8 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 110.1 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.3 no
C15 . C18 . H182 . 110.0 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.2 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C10 . C19 . C21 . 113.9(4) yes
C10 . C19 . H191 . 108.6 no
C21 . C19 . H191 . 108.6 no
C10 . C19 . H192 . 107.9 no
C21 . C19 . H192 . 108.2 no
H191 . C19 . H192 . 109.5 no
O3 . C20 . C21 . 119.3(4) yes
O3 . C20 . C25 . 120.2(4) yes
C21 . C20 . C25 . 120.5(4) yes
C19 . C21 . C20 . 119.0(4) yes
C19 . C21 . C22 . 121.6(5) yes
C20 . C21 . C22 . 119.3(5) yes
C21 . C22 . C23 . 121.5(5) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.1 no
C22 . C23 . C24 . 117.5(5) yes
C22 . C23 . C26 . 120.6(5) yes
C24 . C23 . C26 . 121.8(5) yes
C23 . C24 . C25 . 122.3(5) yes
C23 . C24 . H241 . 118.8 no
C25 . C24 . H241 . 118.9 no
C20 . C25 . C24 . 118.2(5) yes
C20 . C25 . C30 . 119.8(4) yes
C24 . C25 . C30 . 121.8(4) yes
C23 . C26 . C27 . 113.8(6) yes
C23 . C26 . C28 . 115.5(6) yes
C27 . C26 . C28 . 127.6(9) yes
C23 . C26 . C29 . 110.2(6) yes
C27 . C26 . C29 . 55.6(12) yes
C28 . C26 . C29 . 118.7(13) yes
C23 . C26 . C271 . 109.9(7) yes
C27 . C26 . C271 . 43.4(11) yes
C28 . C26 . C271 . 102.1(14) yes
C29 . C26 . C271 . 98.1(15) yes
C23 . C26 . C281 . 109.1(7) yes
C27 . C26 . C281 . 107.9(11) yes
C28 . C26 . C281 . 38.4(11) yes
C29 . C26 . C281 . 140.7(9) yes
C271 . C26 . C281 . 68.9(14) yes
C23 . C26 . C291 . 110.2(6) yes
C27 . C26 . C291 . 110.8(11) yes
C28 . C26 . C291 . 66.8(12) yes
C29 . C26 . C291 . 60.4(13) yes
C271 . C26 . C291 . 139.1(9) yes
C281 . C26 . C291 . 104.6(12) yes
C26 . C27 . H271 . 111.3 no
C26 . C27 . H272 . 107.8 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . H273 . 109.3 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C26 . C28 . H281 . 111.8 no
C26 . C28 . H282 . 109.9 no
H281 . C28 . H282 . 109.5 no
C26 . C28 . H283 . 106.6 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C26 . C28 . H2811 . 94.4 no
H281 . C28 . H2811 . 48.3 no
H282 . C28 . H2811 . 74.7 no
H283 . C28 . H2811 . 155.0 no
C26 . C29 . H273 . 95.5 no
C26 . C29 . H291 . 110.4 no
H273 . C29 . H291 . 100.3 no
C26 . C29 . H292 . 106.3 no
H273 . C29 . H292 . 133.2 no
H291 . C29 . H292 . 109.5 no
C26 . C29 . H293 . 111.6 no
H273 . C29 . H293 . 24.3 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C26 . C271 . H2711 . 109.3 no
C26 . C271 . H2712 . 113.6 no
H2711 . C271 . H2712 . 109.5 no
C26 . C271 . H2713 . 105.5 no
H2711 . C271 . H2713 . 109.5 no
H2712 . C271 . H2713 . 109.5 no
C26 . C281 . H2811 . 108.3 no
C26 . C281 . H2812 . 107.9 no
H2811 . C281 . H2812 . 109.5 no
C26 . C281 . H2813 . 112.1 no
H2811 . C281 . H2813 . 109.5 no
H2812 . C281 . H2813 . 109.5 no
C26 . C291 . H2911 . 109.9 no
C26 . C291 . H2912 . 109.3 no
H2911 . C291 . H2912 . 109.5 no
C26 . C291 . H2913 . 109.2 no
H2911 . C291 . H2913 . 109.5 no
H2912 . C291 . H2913 . 109.5 no
C25 . C30 . C32 . 114.6(4) yes
C25 . C30 . H301 . 108.4 no
C32 . C30 . H301 . 108.6 no
C25 . C30 . H302 . 107.7 no
C32 . C30 . H302 . 108.0 no
H301 . C30 . H302 . 109.5 no
O2 . C31 . C32 . 120.8(4) yes
O2 . C31 . C36 . 119.7(4) yes
C32 . C31 . C36 . 119.5(5) yes
C30 . C32 . C31 . 121.0(5) yes
C30 . C32 . C33 . 119.6(4) yes
C31 . C32 . C33 . 119.4(5) yes
C32 . C33 . C34 . 123.1(5) yes
C32 . C33 . H331 . 118.8 no
C34 . C33 . H331 . 118.2 no
C33 . C34 . C35 . 116.4(5) yes
C33 . C34 . C37 . 120.4(5) yes
C35 . C34 . C37 . 123.2(5) yes
C34 . C35 . C36 . 123.4(5) yes
C34 . C35 . H351 . 118.3 no
C36 . C35 . H351 . 118.3 no
C31 . C36 . C35 . 118.1(4) yes
C31 . C36 . C41 . 122.0(5) yes
C35 . C36 . C41 . 119.8(5) yes
C34 . C37 . C38 . 111.9(5) yes
C34 . C37 . C39 . 107.4(5) yes
C38 . C37 . C39 . 108.5(5) yes
C34 . C37 . C40 . 110.8(5) yes
C38 . C37 . C40 . 109.1(5) yes
C39 . C37 . C40 . 109.1(5) yes
C37 . C38 . H381 . 109.6 no
C37 . C38 . H382 . 109.6 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 109.2 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C37 . C39 . H391 . 109.9 no
C37 . C39 . H392 . 110.4 no
H391 . C39 . H392 . 109.5 no
C37 . C39 . H393 . 108.1 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C37 . C40 . H401 . 110.1 no
C37 . C40 . H402 . 108.6 no
H401 . C40 . H402 . 109.5 no
C37 . C40 . H403 . 109.7 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C36 . C41 . C43 . 112.7(4) yes
C36 . C41 . H411 . 109.0 no
C43 . C41 . H411 . 109.5 no
C36 . C41 . H412 . 107.9 no
C43 . C41 . H412 . 108.2 no
H411 . C41 . H412 . 109.5 no
O4 . C42 . C43 . 120.4(4) yes
O4 . C42 . C47 . 118.8(4) yes
C43 . C42 . C47 . 120.8(4) yes
C41 . C43 . C42 . 119.4(4) yes
C41 . C43 . C44 . 122.1(5) yes
C42 . C43 . C44 . 118.4(4) yes
C43 . C44 . C45 . 123.1(5) yes
C43 . C44 . H441 . 118.6 no
C45 . C44 . H441 . 118.3 no
C44 . C45 . C46 . 116.5(5) yes
C44 . C45 . C48 . 121.9(4) yes
C46 . C45 . C48 . 121.6(4) yes
C45 . C46 . C47 . 122.6(5) yes
C45 . C46 . H461 . 118.4 no
C47 . C46 . H461 . 119.0 no
C42 . C47 . C46 . 118.5(5) yes
C42 . C47 . C52 . 118.8(4) yes
C46 . C47 . C52 . 122.7(4) yes
C45 . C48 . C49 . 112.5(6) yes
C45 . C48 . C50 . 111.4(6) yes
C49 . C48 . C50 . 112.4(11) yes
C45 . C48 . C51 . 109.6(6) yes
C49 . C48 . C51 . 106.1(12) yes
C50 . C48 . C51 . 104.4(13) yes
C45 . C48 . C491 . 110.3(5) yes
C49 . C48 . C491 . 41.3(8) yes
C50 . C48 . C491 . 76.3(11) yes
C51 . C48 . C491 . 136.5(8) yes
C45 . C48 . C501 . 112.5(6) yes
C49 . C48 . C501 . 133.3(8) yes
C50 . C48 . C501 . 37.0(9) yes
C51 . C48 . C501 . 69.2(11) yes
C491 . C48 . C501 . 109.7(8) yes
C45 . C48 . C511 . 108.8(5) yes
C49 . C48 . C511 . 70.0(11) yes
C50 . C48 . C511 . 134.1(10) yes
C51 . C48 . C511 . 39.8(9) yes
C491 . C48 . C511 . 109.4(9) yes
C501 . C48 . C511 . 106.1(9) yes
C48 . C49 . H491 . 111.3 no
C48 . C49 . H492 . 113.7 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 103.2 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 109.9 no
C48 . C50 . H502 . 109.7 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 108.8 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . C501 . 55.5(6) yes
C48 . C51 . H511 . 111.1 no
C501 . C51 . H511 . 88.7 no
C48 . C51 . H512 . 102.5 no
C501 . C51 . H512 . 156.3 no
H511 . C51 . H512 . 109.5 no
C48 . C51 . H513 . 114.5 no
C501 . C51 . H513 . 76.8 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C48 . C491 . H4911 . 109.6 no
C48 . C491 . H4912 . 111.7 no
H4911 . C491 . H4912 . 109.5 no
C48 . C491 . H4913 . 107.1 no
H4911 . C491 . H4913 . 109.5 no
H4912 . C491 . H4913 . 109.5 no
C48 . C501 . C51 . 55.3(6) yes
C48 . C501 . H5011 . 110.5 no
C51 . C501 . H5011 . 90.5 no
C48 . C501 . H5012 . 110.9 no
C51 . C501 . H5012 . 70.7 no
H5011 . C501 . H5012 . 109.5 no
C48 . C501 . H5013 . 107.0 no
C51 . C501 . H5013 . 157.9 no
H5011 . C501 . H5013 . 109.5 no
H5012 . C501 . H5013 . 109.5 no
C48 . C511 . H5111 . 110.2 no
C48 . C511 . H5112 . 110.6 no
H5111 . C511 . H5112 . 109.5 no
C48 . C511 . H5113 . 107.5 no
H5111 . C511 . H5113 . 109.5 no
H5112 . C511 . H5113 . 109.5 no
C14 . C52 . C47 . 111.6(4) yes
C14 . C52 . H521 . 108.9 no
C47 . C52 . H521 . 109.0 no
C14 . C52 . H522 . 109.0 no
C47 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 109.5 no
O1 . C53 . H531 . 109.3 no
O1 . C53 . H532 . 110.4 no
H531 . C53 . H532 . 109.5 no
O1 . C53 . H533 . 108.7 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C102 . C101 . C106 . 119.2(8) yes
C102 . C101 . H1011 . 120.7 no
C106 . C101 . H1011 . 120.1 no
C101 . C102 . C103 . 120.2(7) yes
C101 . C102 . H1021 . 120.3 no
C103 . C102 . H1021 . 119.5 no
C102 . C103 . C104 . 119.8(6) yes
C102 . C103 . H1031 . 120.1 no
C104 . C103 . H1031 . 120.1 no
C103 . C104 . C105 . 120.0(7) yes
C103 . C104 . H1041 . 119.5 no
C105 . C104 . H1041 . 120.5 no
C104 . C105 . C106 . 120.3(7) yes
C104 . C105 . H1051 . 119.8 no
C106 . C105 . H1051 . 119.9 no
C101 . C106 . C105 . 120.5(7) yes
C101 . C106 . H1061 . 120.0 no
C105 . C106 . H1061 . 119.4 no
C202 . C201 . C206 . 121.6(7) yes
C202 . C201 . H2011 . 118.3 no
C206 . C201 . H2011 . 120.1 no
C201 . C202 . C203 . 118.7(7) yes
C201 . C202 . H2021 . 121.1 no
C203 . C202 . H2021 . 120.1 no
C202 . C203 . C204 . 120.5(7) yes
C202 . C203 . H2031 . 119.9 no
C204 . C203 . H2031 . 119.7 no
C203 . C204 . C205 . 119.6(7) yes
C203 . C204 . H2041 . 120.2 no
C205 . C204 . H2041 . 120.2 no
C204 . C205 . C206 . 119.9(7) yes
C204 . C205 . H2051 . 119.9 no
C206 . C205 . H2051 . 120.1 no
C201 . C206 . C205 . 119.6(7) yes
C201 . C206 . H2061 . 119.8 no
C205 . C206 . H2061 . 120.6 no
C302 . C301 . C306 . 121(2) yes
C302 . C301 . H3011 . 119.3 no
C306 . C301 . H3011 . 119.2 no
C301 . C302 . C303 . 124.8(19) yes
C301 . C302 . H3021 . 118.3 no
C303 . C302 . H3021 . 116.8 no
C302 . C303 . C304 . 116.5(19) yes
C302 . C303 . H3031 . 122.9 no
C304 . C303 . H3031 . 120.6 no
C303 . C304 . C305 . 117(2) yes
C303 . C304 . H3041 . 126.1 no
C305 . C304 . H3041 . 117.2 no
C304 . C305 . C306 . 125(2) yes
C304 . C305 . H3051 . 120.1 no
C306 . C305 . H3051 . 115.3 no
C305 . C306 . C301 . 116(2) yes
C305 . C306 . H3061 . 120.4 no
C301 . C306 . H3061 . 123.6 no
C402 . C401 . C406 . 119.95(5) yes
C402 . C401 . H4011 . 119.5 no
C406 . C401 . H4011 . 120.4 no
C401 . C402 . C403 . 119.97(5) yes
C401 . C402 . H4021 . 120.1 no
C403 . C402 . H4021 . 119.9 no
C402 . C403 . C404 . 119.99(5) yes
C402 . C403 . H4031 . 119.9 no
C404 . C403 . H4031 . 119.8 no
C403 . C404 . C405 . 119.99(5) yes
C403 . C404 . H4041 . 120.2 no
C405 . C404 . H4041 . 119.3 no
C404 . C405 . C406 . 119.98(5) yes
C404 . C405 . H4051 . 120.4 no
C406 . C405 . H4051 . 119.6 no
C405 . C406 . C401 . 119.96(5) yes
C405 . C406 . H4061 . 120.1 no
C401 . C406 . H4061 . 119.6 no
C27 . H273 . C29 . 75.3 no
C281 . H2811 . C28 . 49.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . O1 . 2.326(3) yes
Ti1 . O2 . 1.907(3) yes
Ti1 . O3 . 1.839(3) yes
Ti1 . O4 . 1.815(3) yes
Ti1 . O5 . 2.054(3) yes
Ti1 . N3 . 2.019(4) yes
Ti1 . C4 . 2.483(5) yes
O1 . C9 . 1.409(6) yes
O1 . C53 . 1.451(7) yes
O2 . C31 . 1.371(6) yes
O3 . C20 . 1.335(6) yes
O4 . C42 . 1.333(6) yes
O5 . C4 . 1.330(6) yes
N1 . N2 . 1.477(6) yes
N1 . C4 . 1.318(7) yes
N2 . C1 . 1.507(7) yes
N2 . C2 . 1.472(8) yes
N2 . C3 . 1.474(8) yes
N3 . C4 . 1.359(6) yes
N3 . C5 . 1.462(7) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C1 . H13 . 1.000 no
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C2 . H23 . 1.000 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C3 . H33 . 1.000 no
C5 . C6 . 1.520(9) yes
C5 . C7 . 1.532(9) yes
C5 . C8 . 1.526(8) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . C10 . 1.388(7) yes
C9 . C14 . 1.396(7) yes
C10 . C11 . 1.390(7) yes
C10 . C19 . 1.513(7) yes
C11 . C12 . 1.390(7) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.388(7) yes
C12 . C15 . 1.530(7) yes
C13 . C14 . 1.389(7) yes
C13 . H131 . 1.000 no
C14 . C52 . 1.526(7) yes
C15 . C16 . 1.533(8) yes
C15 . C17 . 1.537(7) yes
C15 . C18 . 1.533(7) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . C21 . 1.519(7) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C20 . C21 . 1.398(7) yes
C20 . C25 . 1.404(7) yes
C21 . C22 . 1.387(7) yes
C22 . C23 . 1.403(8) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.403(8) yes
C23 . C26 . 1.507(8) yes
C24 . C25 . 1.388(7) yes
C24 . H241 . 1.000 no
C25 . C30 . 1.507(7) yes
C26 . C27 . 1.512(5) yes
C26 . C28 . 1.506(5) yes
C26 . C29 . 1.509(5) yes
C26 . C271 . 1.514(5) yes
C26 . C281 . 1.508(5) yes
C26 . C291 . 1.520(5) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
C28 . H2811 . 1.288 no
C29 . H273 . 1.279 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C271 . H2711 . 1.000 no
C271 . H2712 . 1.000 no
C271 . H2713 . 1.000 no
C281 . H2811 . 1.000 no
C281 . H2812 . 1.000 no
C281 . H2813 . 1.000 no
C291 . H2911 . 1.000 no
C291 . H2912 . 1.000 no
C291 . H2913 . 1.000 no
C30 . C32 . 1.527(7) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C31 . C32 . 1.395(7) yes
C31 . C36 . 1.418(7) yes
C32 . C33 . 1.381(7) yes
C33 . C34 . 1.391(7) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.385(7) yes
C34 . C37 . 1.543(7) yes
C35 . C36 . 1.390(7) yes
C35 . H351 . 1.000 no
C36 . C41 . 1.519(7) yes
C37 . C38 . 1.524(8) yes
C37 . C39 . 1.534(8) yes
C37 . C40 . 1.511(9) yes
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H393 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.000 no
C41 . C43 . 1.509(7) yes
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C42 . C43 . 1.398(7) yes
C42 . C47 . 1.404(7) yes
C43 . C44 . 1.387(7) yes
C44 . C45 . 1.397(7) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.406(7) yes
C45 . C48 . 1.536(7) yes
C46 . C47 . 1.389(7) yes
C46 . H461 . 1.000 no
C47 . C52 . 1.505(7) yes
C48 . C49 . 1.513(5) yes
C48 . C50 . 1.511(5) yes
C48 . C51 . 1.512(5) yes
C48 . C491 . 1.513(5) yes
C48 . C501 . 1.516(5) yes
C48 . C511 . 1.514(5) yes
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C49 . H493 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C50 . H503 . 1.000 no
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C51 . H513 . 1.000 no
C491 . H4911 . 1.000 no
C491 . H4912 . 1.000 no
C491 . H4913 . 1.000 no
C501 . H5011 . 1.000 no
C501 . H5012 . 1.000 no
C501 . H5013 . 1.000 no
C511 . H5111 . 1.000 no
C511 . H5112 . 1.000 no
C511 . H5113 . 1.000 no
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C101 . C102 . 1.362(10) yes
C101 . C106 . 1.395(10) yes
C101 . H1011 . 1.000 no
C102 . C103 . 1.381(9) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.389(9) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.352(9) yes
C104 . H1041 . 1.000 no
C105 . C106 . 1.366(11) yes
C105 . H1051 . 1.000 no
C106 . H1061 . 1.000 no
C201 . C202 . 1.358(9) yes
C201 . C206 . 1.391(10) yes
C201 . H2011 . 1.000 no
C202 . C203 . 1.370(10) yes
C202 . H2021 . 1.000 no
C203 . C204 . 1.391(11) yes
C203 . H2031 . 1.000 no
C204 . C205 . 1.385(11) yes
C204 . H2041 . 1.000 no
C205 . C206 . 1.349(10) yes
C205 . H2051 . 1.000 no
C206 . H2061 . 1.000 no
C301 . C302 . 1.28(3) yes
C301 . C306 . 1.37(3) yes
C301 . H3011 . 1.000 no
C302 . C303 . 1.44(3) yes
C302 . H3021 . 1.000 no
C303 . C304 . 1.38(3) yes
C303 . H3031 . 1.000 no
C304 . C305 . 1.40(3) yes
C304 . H3041 . 1.000 no
C305 . C306 . 1.40(3) yes
C305 . H3051 . 1.000 no
C306 . H3061 . 1.000 no
C401 . C402 . 1.384(4) yes
C401 . C406 . 1.387(4) yes
C401 . H4011 . 1.000 no
C402 . C403 . 1.387(4) yes
C402 . H4021 . 1.000 no
C403 . C404 . 1.385(4) yes
C403 . H4031 . 1.000 no
C404 . C405 . 1.383(4) yes
C404 . H4041 . 1.000 no
C405 . C406 . 1.387(4) yes
C405 . H4051 . 1.000 no
C406 . H4061 . 1.000 no
