#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306812.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_4306812
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 H66 N2 O4 Ti1, 2 (C7 H8)'
_chemical_formula_sum            'C67 H82 N2 O4 Ti'
_chemical_formula_weight         1027.30
_chemical_name_systematic
;
(Me2calix)TiNN(Me)Ph . 2(C7H8)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.6514(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9438(3)
_cell_length_b                   13.0864(2)
_cell_length_c                   23.3105(5)
_cell_measurement_reflns_used    12688
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     5938.15(18)
_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 0.990
_diffrn_measured_fraction_theta_max 0.985
_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  0.057
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24932
_diffrn_reflns_theta_full        25.303
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         5.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000345
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.23 0.802 1.03 0.192 0.217 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1076
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0628
_reflns_limit_h_max              25
_reflns_limit_h_min              -27
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                6447
_reflns_number_total             13443
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      19.33
_oxford_refine_ls_scale          0.2336(4)
_cod_data_source_file            ic801735c_si_001_3.cif
_cod_data_source_block           COMPOUND_2
_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/a 1 '
_cod_original_formula_sum        'C67 H82 N2 O4 Ti1'
_cod_database_code               4306812
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
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 0.57929(3) 0.16072(5) 0.25302(3) 0.0231 1.0000 Uani . . . . . .
N1 N 0.65195(14) 0.0973(2) 0.25394(14) 0.0298 1.0000 Uani . . . . . .
N2 N 0.70546(16) 0.0430(2) 0.25172(18) 0.0414 1.0000 Uani . . . . . .
O1 O 0.59890(11) 0.15971(18) 0.35026(11) 0.0265 1.0000 Uani . . . . . .
O2 O 0.53340(11) 0.18037(17) 0.15440(11) 0.0254 1.0000 Uani . . . . . .
O3 O 0.58955(13) 0.30299(17) 0.25946(12) 0.0322 1.0000 Uani . . . . . .
O4 O 0.50519(12) 0.0761(2) 0.24459(11) 0.0318 1.0000 Uani . . . . . .
C1 C 0.7002(2) -0.0675(3) 0.2503(2) 0.0471 1.0000 Uani . . . . . .
C2 C 0.76300(17) 0.0925(3) 0.24819(18) 0.0288 1.0000 Uani . . . . . .
C3 C 0.76633(18) 0.1993(3) 0.24885(17) 0.0281 1.0000 Uani . . . . . .
C4 C 0.8240(2) 0.2476(3) 0.24645(19) 0.0362 1.0000 Uani . . . . . .
C5 C 0.87887(18) 0.1923(3) 0.24329(19) 0.0365 1.0000 Uani . . . . . .
C6 C 0.87535(19) 0.0867(3) 0.24228(19) 0.0384 1.0000 Uani . . . . . .
C7 C 0.81800(18) 0.0365(3) 0.24448(19) 0.0352 1.0000 Uani . . . . . .
C8 C 0.54890(17) 0.2019(3) 0.37058(15) 0.0249 1.0000 Uani . . . . . .
C9 C 0.55224(18) 0.3055(3) 0.38555(16) 0.0276 1.0000 Uani . . . . . .
C10 C 0.50347(17) 0.3435(3) 0.40740(16) 0.0307 1.0000 Uani . . . . . .
C11 C 0.45204(18) 0.2829(3) 0.41426(16) 0.0313 1.0000 Uani . . . . . .
C12 C 0.44941(18) 0.1810(3) 0.39648(16) 0.0294 1.0000 Uani . . . . . .
C13 C 0.49682(17) 0.1381(3) 0.37451(16) 0.0264 1.0000 Uani . . . . . .
C14 C 0.4031(2) 0.3276(3) 0.44305(18) 0.0397 1.0000 Uani . . . . . .
C15 C 0.3735(3) 0.4293(4) 0.4135(3) 0.0633 1.0000 Uani . . . . . .
C16 C 0.4432(3) 0.3436(6) 0.5113(2) 0.0859 1.0000 Uani . . . . . .
C17 C 0.3426(3) 0.2571(4) 0.4351(3) 0.0733 1.0000 Uani . . . . . .
C18 C 0.46884(17) 0.2297(3) 0.12958(15) 0.0245 1.0000 Uani . . . . . .
C19 C 0.40928(17) 0.1701(3) 0.11349(15) 0.0262 1.0000 Uani . . . . . .
C20 C 0.34634(18) 0.2199(3) 0.08729(16) 0.0290 1.0000 Uani . . . . . .
C21 C 0.34120(17) 0.3248(3) 0.07770(16) 0.0294 1.0000 Uani . . . . . .
C22 C 0.40152(18) 0.3814(3) 0.09742(16) 0.0292 1.0000 Uani . . . . . .
C23 C 0.46636(17) 0.3356(3) 0.12384(15) 0.0260 1.0000 Uani . . . . . .
C24 C 0.27050(19) 0.3738(3) 0.04451(19) 0.0378 1.0000 Uani . . . . . .
C25 C 0.2227(2) 0.3486(4) 0.07875(19) 0.0460 1.0000 Uani . . . . . .
C26 C 0.2748(2) 0.4902(4) 0.0400(3) 0.0605 1.0000 Uani . . . . . .
C27 C 0.2397(2) 0.3294(4) -0.02116(19) 0.0521 1.0000 Uani . . . . . .
C28 C 0.56687(16) 0.3985(2) 0.26172(17) 0.0261 1.0000 Uani . . . . . .
C29 C 0.53783(16) 0.4544(2) 0.20680(17) 0.0262 1.0000 Uani . . . . . .
C30 C 0.51639(17) 0.5541(3) 0.20999(18) 0.0295 1.0000 Uani . . . . . .
C31 C 0.52139(18) 0.5993(3) 0.26564(19) 0.0316 1.0000 Uani . . . . . .
C32 C 0.55026(17) 0.5415(3) 0.31911(18) 0.0298 1.0000 Uani . . . . . .
C33 C 0.57327(17) 0.4413(3) 0.31822(17) 0.0270 1.0000 Uani . . . . . .
C34 C 0.4962(2) 0.7095(3) 0.2662(2) 0.0400 1.0000 Uani . . . . . .
C35 C 0.4234(2) 0.7222(3) 0.2189(2) 0.0530 1.0000 Uani . . . . . .
C36 C 0.5445(2) 0.7824(3) 0.2511(3) 0.0604 1.0000 Uani . . . . . .
C37 C 0.4949(3) 0.7387(4) 0.3293(3) 0.0706 1.0000 Uani . . . . . .
C38 C 0.44367(16) 0.0392(2) 0.23890(16) 0.0235 1.0000 Uani . . . . . .
C39 C 0.39297(17) 0.0273(2) 0.18021(16) 0.0255 1.0000 Uani . . . . . .
C40 C 0.32844(17) -0.0090(2) 0.17580(17) 0.0279 1.0000 Uani . . . . . .
C41 C 0.31383(18) -0.0339(3) 0.22763(18) 0.0289 1.0000 Uani . U . . . .
C42 C 0.36657(18) -0.0234(2) 0.28514(17) 0.0276 1.0000 Uani . . . . . .
C43 C 0.43137(16) 0.0127(2) 0.29183(16) 0.0244 1.0000 Uani . . . . . .
C44 C 0.2427(2) -0.0719(3) 0.2231(2) 0.0443 1.0000 Uani . U . . . .
C45 C 0.1887(2) -0.0587(6) 0.1602(3) 0.0860 1.0000 Uani . U . . . .
C46 C 0.2500(3) -0.1808(4) 0.2489(4) 0.0983 1.0000 Uani . U . . . .
C47 C 0.2176(2) -0.0067(5) 0.2661(2) 0.0625 1.0000 Uani . U . . . .
C48 C 0.60427(18) 0.3785(3) 0.37648(17) 0.0297 1.0000 Uani . . . . . .
C49 C 0.48856(17) 0.0271(3) 0.35434(16) 0.0268 1.0000 Uani . . . . . .
C50 C 0.52950(17) 0.4034(3) 0.14615(17) 0.0271 1.0000 Uani . . . . . .
C51 C 0.41002(19) 0.0554(3) 0.12438(16) 0.0277 1.0000 Uani . . . . . .
C52 C 0.65913(19) 0.1202(3) 0.39918(19) 0.0419 1.0000 Uani . . . . . .
C53 C 0.5640(2) 0.1585(3) 0.10922(18) 0.0403 1.0000 Uani . . . . . .
C101 C 0.7314(3) 0.2431(5) 0.5659(3) 0.0766 1.0000 Uani . . . . . .
C102 C 0.6620(3) 0.2514(6) 0.5492(3) 0.0755 1.0000 Uani . . . . . .
C103 C 0.6202(3) 0.1645(6) 0.5407(3) 0.0776 1.0000 Uani . . . . . .
C104 C 0.6489(4) 0.0685(6) 0.5480(3) 0.0869 1.0000 Uani . . . . . .
C105 C 0.7194(5) 0.0601(6) 0.5651(3) 0.0918 1.0000 Uani . . . . . .
C106 C 0.7598(4) 0.1471(7) 0.5739(3) 0.0875 1.0000 Uani . . . . . .
C107 C 0.7750(4) 0.3356(7) 0.5735(4) 0.1175 1.0000 Uani . . . . . .
C201 C 0.5615(4) 0.7992(7) 0.0582(3) 0.1153 1.0000 Uani D U . . . .
C202 C 0.5526(4) 0.7072(6) 0.0316(3) 0.1070 1.0000 Uani D U . . . .
C203 C 0.4889(4) 0.6501(6) 0.0248(3) 0.1187 1.0000 Uani D U . . . .
C204 C 0.4416(4) 0.6976(6) 0.0437(3) 0.1144 1.0000 Uani D U . . . .
C205 C 0.4588(4) 0.7946(7) 0.0727(4) 0.1206 1.0000 Uani D U . . . .
C206 C 0.5205(4) 0.8428(6) 0.0808(3) 0.1218 1.0000 Uani D U . . . .
C207 C 0.6276(5) 0.8582(8) 0.0656(4) 0.1401 1.0000 Uani . U . . . .
H11 H 0.6994 -0.0933 0.2096 0.0630 1.0000 Uiso R . . . . .
H12 H 0.6568 -0.0879 0.2558 0.0630 1.0000 Uiso R . . . . .
H13 H 0.7406 -0.0971 0.2843 0.0630 1.0000 Uiso R . . . . .
H31 H 0.7272 0.2403 0.2515 0.0363 1.0000 Uiso R . . . . .
H41 H 0.8260 0.3240 0.2468 0.0454 1.0000 Uiso R . . . . .
H51 H 0.9204 0.2281 0.2419 0.0456 1.0000 Uiso R . . . . .
H61 H 0.9147 0.0461 0.2398 0.0486 1.0000 Uiso R . . . . .
H71 H 0.8159 -0.0398 0.2434 0.0472 1.0000 Uiso R . . . . .
H101 H 0.5056 0.4174 0.4189 0.0386 1.0000 Uiso R . . . . .
H121 H 0.4118 0.1367 0.3994 0.0376 1.0000 Uiso R . . . . .
H151 H 0.3418 0.4571 0.4330 0.0893 1.0000 Uiso R . . . . .
H152 H 0.4119 0.4786 0.4196 0.0893 1.0000 Uiso R . . . . .
H153 H 0.3475 0.4190 0.3683 0.0893 1.0000 Uiso R . . . . .
H161 H 0.4126 0.3728 0.5314 0.1101 1.0000 Uiso R . . . . .
H162 H 0.4817 0.3923 0.5162 0.1101 1.0000 Uiso R . . . . .
H163 H 0.4625 0.2770 0.5313 0.1101 1.0000 Uiso R . . . . .
H171 H 0.3121 0.2888 0.4546 0.1039 1.0000 Uiso R . . . . .
H172 H 0.3597 0.1898 0.4551 0.1039 1.0000 Uiso R . . . . .
H173 H 0.3160 0.2466 0.3901 0.1039 1.0000 Uiso R . . . . .
H201 H 0.3032 0.1787 0.0751 0.0363 1.0000 Uiso R . . . . .
H221 H 0.3987 0.4573 0.0925 0.0377 1.0000 Uiso R . . . . .
H251 H 0.1767 0.3804 0.0569 0.0628 1.0000 Uiso R . . . . .
H252 H 0.2429 0.3759 0.1218 0.0628 1.0000 Uiso R . . . . .
H253 H 0.2175 0.2727 0.0801 0.0628 1.0000 Uiso R . . . . .
H261 H 0.2278 0.5189 0.0181 0.0742 1.0000 Uiso R . . . . .
H262 H 0.3048 0.5078 0.0166 0.0742 1.0000 Uiso R . . . . .
H263 H 0.2947 0.5198 0.0825 0.0742 1.0000 Uiso R . . . . .
H271 H 0.1935 0.3603 -0.0436 0.0624 1.0000 Uiso R . . . . .
H272 H 0.2708 0.3451 -0.0438 0.0624 1.0000 Uiso R . . . . .
H273 H 0.2350 0.2537 -0.0186 0.0624 1.0000 Uiso R . . . . .
H301 H 0.4966 0.5946 0.1710 0.0381 1.0000 Uiso R . . . . .
H321 H 0.5546 0.5726 0.3596 0.0391 1.0000 Uiso R . . . . .
H351 H 0.4073 0.7939 0.2195 0.0665 1.0000 Uiso R . . . . .
H352 H 0.4232 0.7060 0.1769 0.0665 1.0000 Uiso R . . . . .
H353 H 0.3922 0.6739 0.2291 0.0665 1.0000 Uiso R . . . . .
H361 H 0.5288 0.8544 0.2516 0.0812 1.0000 Uiso R . . . . .
H362 H 0.5921 0.7743 0.2823 0.0812 1.0000 Uiso R . . . . .
H363 H 0.5442 0.7657 0.2091 0.0812 1.0000 Uiso R . . . . .
H371 H 0.4786 0.8108 0.3282 0.0943 1.0000 Uiso R . . . . .
H372 H 0.5420 0.7322 0.3616 0.0943 1.0000 Uiso R . . . . .
H373 H 0.4628 0.6917 0.3393 0.0943 1.0000 Uiso R . . . . .
H401 H 0.2916 -0.0167 0.1340 0.0376 1.0000 Uiso R . . . . .
H421 H 0.3574 -0.0429 0.3228 0.0360 1.0000 Uiso R . . . . .
H451 H 0.1437 -0.0846 0.1600 0.0968 1.0000 Uiso R . . . . .
H452 H 0.2019 -0.0976 0.1294 0.0968 1.0000 Uiso R . . . . .
H453 H 0.1845 0.0156 0.1494 0.0968 1.0000 Uiso R . . . . .
H461 H 0.2042 -0.2073 0.2463 0.1144 1.0000 Uiso R . . . . .
H462 H 0.2819 -0.1787 0.2931 0.1144 1.0000 Uiso R . . . . .
H463 H 0.2693 -0.2269 0.2252 0.1144 1.0000 Uiso R . . . . .
H471 H 0.1712 -0.0307 0.2633 0.0814 1.0000 Uiso R . . . . .
H472 H 0.2509 -0.0142 0.3095 0.0814 1.0000 Uiso R . . . . .
H473 H 0.2149 0.0667 0.2535 0.0814 1.0000 Uiso R . . . . .
H481 H 0.6213 0.4258 0.4127 0.0377 1.0000 Uiso R . . . . .
H482 H 0.6436 0.3381 0.3739 0.0377 1.0000 Uiso R . . . . .
H491 H 0.5327 0.0022 0.3520 0.0348 1.0000 Uiso R . . . . .
H492 H 0.4774 -0.0140 0.3856 0.0348 1.0000 Uiso R . . . . .
H501 H 0.5711 0.3609 0.1519 0.0366 1.0000 Uiso R . . . . .
H502 H 0.5249 0.4573 0.1145 0.0366 1.0000 Uiso R . . . . .
H511 H 0.4567 0.0283 0.1304 0.0373 1.0000 Uiso R . . . . .
H512 H 0.3751 0.0230 0.0871 0.0373 1.0000 Uiso R . . . . .
H521 H 0.6943 0.0998 0.3818 0.0474 1.0000 Uiso R . . . . .
H522 H 0.6460 0.0593 0.4183 0.0474 1.0000 Uiso R . . . . .
H523 H 0.6786 0.1742 0.4313 0.0474 1.0000 Uiso R . . . . .
H531 H 0.5752 0.2231 0.0920 0.0532 1.0000 Uiso R . . . . .
H532 H 0.5326 0.1158 0.0748 0.0532 1.0000 Uiso R . . . . .
H533 H 0.6076 0.1196 0.1300 0.0532 1.0000 Uiso R . . . . .
H1021 H 0.6407 0.3209 0.5434 0.0929 1.0000 Uiso R . . . . .
H1031 H 0.5695 0.1722 0.5294 0.0977 1.0000 Uiso R . . . . .
H1041 H 0.6193 0.0062 0.5405 0.1186 1.0000 Uiso R . . . . .
H1051 H 0.7412 -0.0090 0.5709 0.1159 1.0000 Uiso R . . . . .
H1061 H 0.8107 0.1398 0.5868 0.1156 1.0000 Uiso R . . . . .
H1071 H 0.8240 0.3139 0.5854 0.1490 1.0000 Uiso R . . . . .
H1072 H 0.7703 0.3800 0.6066 0.1490 1.0000 Uiso R . . . . .
H1073 H 0.7604 0.3745 0.5338 0.1490 1.0000 Uiso R . . . . .
H2021 H 0.5879 0.6772 0.0170 0.1509 1.0000 Uiso R . . . . .
H2031 H 0.4815 0.5791 0.0077 0.1542 1.0000 Uiso R . . . . .
H2041 H 0.3960 0.6648 0.0356 0.1565 1.0000 Uiso R . . . . .
H2051 H 0.4251 0.8285 0.0877 0.1627 1.0000 Uiso R . . . . .
H2061 H 0.5338 0.9082 0.1045 0.1631 1.0000 Uiso R . . . . .
H2071 H 0.6265 0.9252 0.0858 0.1721 1.0000 Uiso R . . . . .
H2072 H 0.6295 0.8705 0.0239 0.1721 1.0000 Uiso R . . . . .
H2073 H 0.6690 0.8187 0.0915 0.1721 1.0000 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
N1 . Ti1 . O1 . 99.17(12) yes
N1 . Ti1 . O2 . 96.59(12) yes
O1 . Ti1 . O2 . 164.19(8) yes
N1 . Ti1 . O3 . 113.71(13) yes
O1 . Ti1 . O3 . 87.13(10) yes
O2 . Ti1 . O3 . 87.69(10) yes
N1 . Ti1 . O4 . 114.40(13) yes
O1 . Ti1 . O4 . 86.27(10) yes
O2 . Ti1 . O4 . 86.09(10) yes
O3 . Ti1 . O4 . 131.88(12) yes
Ti1 . N1 . N2 . 175.8(3) yes
N1 . N2 . C1 . 118.1(3) yes
N1 . N2 . C2 . 120.5(3) yes
C1 . N2 . C2 . 121.4(3) yes
Ti1 . O1 . C8 . 118.34(18) yes
Ti1 . O1 . C52 . 127.2(2) yes
C8 . O1 . C52 . 114.5(3) yes
Ti1 . O2 . C18 . 118.25(18) yes
Ti1 . O2 . C53 . 127.5(2) yes
C18 . O2 . C53 . 113.9(3) yes
Ti1 . O3 . C28 . 153.5(2) yes
Ti1 . O4 . C38 . 164.6(2) yes
N2 . C1 . H11 . 109.5 no
N2 . C1 . H12 . 109.1 no
H11 . C1 . H12 . 109.5 no
N2 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.7 no
H12 . C1 . H13 . 109.7 no
N2 . C2 . C3 . 120.2(3) yes
N2 . C2 . C7 . 120.7(3) yes
C3 . C2 . C7 . 119.1(3) yes
C2 . C3 . C4 . 119.8(3) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 121.2(4) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 118.9(3) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 120.9(3) yes
C5 . C6 . H61 . 119.4 no
C7 . C6 . H61 . 119.7 no
C2 . C7 . C6 . 120.0(4) yes
C2 . C7 . H71 . 119.7 no
C6 . C7 . H71 . 120.2 no
O1 . C8 . C9 . 119.3(3) yes
O1 . C8 . C13 . 118.7(3) yes
C9 . C8 . C13 . 122.0(3) yes
C8 . C9 . C10 . 117.6(3) yes
C8 . C9 . C48 . 123.2(3) yes
C10 . C9 . C48 . 119.1(3) yes
C9 . C10 . C11 . 122.8(3) yes
C9 . C10 . H101 . 118.6 no
C11 . C10 . H101 . 118.7 no
C10 . C11 . C12 . 117.3(3) yes
C10 . C11 . C14 . 120.2(3) yes
C12 . C11 . C14 . 122.5(3) yes
C11 . C12 . C13 . 122.8(3) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 118.5 no
C8 . C13 . C12 . 117.4(3) yes
C8 . C13 . C49 . 123.5(3) yes
C12 . C13 . C49 . 119.0(3) yes
C11 . C14 . C15 . 111.3(3) yes
C11 . C14 . C16 . 108.1(3) yes
C15 . C14 . C16 . 109.3(4) yes
C11 . C14 . C17 . 112.1(3) yes
C15 . C14 . C17 . 107.0(4) yes
C16 . C14 . C17 . 109.0(4) yes
C14 . C15 . H151 . 110.0 no
C14 . C15 . H152 . 109.1 no
H151 . C15 . H152 . 109.5 no
C14 . C15 . H153 . 109.3 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C14 . C16 . H161 . 109.9 no
C14 . C16 . H162 . 108.6 no
H161 . C16 . H162 . 109.5 no
C14 . C16 . H163 . 109.9 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C14 . C17 . H171 . 109.6 no
C14 . C17 . H172 . 109.7 no
H171 . C17 . H172 . 109.5 no
C14 . C17 . H173 . 109.0 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
O2 . C18 . C19 . 118.5(3) yes
O2 . C18 . C23 . 119.3(3) yes
C19 . C18 . C23 . 122.1(3) yes
C18 . C19 . C20 . 117.5(3) yes
C18 . C19 . C51 . 123.5(3) yes
C20 . C19 . C51 . 119.0(3) yes
C19 . C20 . C21 . 122.5(3) yes
C19 . C20 . H201 . 118.8 no
C21 . C20 . H201 . 118.6 no
C20 . C21 . C22 . 117.8(3) yes
C20 . C21 . C24 . 119.8(3) yes
C22 . C21 . C24 . 122.4(3) yes
C21 . C22 . C23 . 122.3(3) yes
C21 . C22 . H221 . 119.0 no
C23 . C22 . H221 . 118.8 no
C22 . C23 . C18 . 117.6(3) yes
C22 . C23 . C50 . 118.8(3) yes
C18 . C23 . C50 . 123.6(3) yes
C21 . C24 . C25 . 110.0(3) yes
C21 . C24 . C26 . 112.3(3) yes
C25 . C24 . C26 . 108.4(4) yes
C21 . C24 . C27 . 108.4(3) yes
C25 . C24 . C27 . 108.9(3) yes
C26 . C24 . C27 . 108.7(4) yes
C24 . C25 . H251 . 109.8 no
C24 . C25 . H252 . 109.3 no
H251 . C25 . H252 . 109.5 no
C24 . C25 . H253 . 109.3 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
C24 . C26 . H261 . 109.7 no
C24 . C26 . H262 . 109.4 no
H261 . C26 . H262 . 109.5 no
C24 . C26 . H263 . 109.3 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C24 . C27 . H271 . 109.7 no
C24 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C24 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
O3 . C28 . C29 . 119.3(3) yes
O3 . C28 . C33 . 120.0(3) yes
C29 . C28 . C33 . 120.8(3) yes
C28 . C29 . C30 . 118.7(3) yes
C28 . C29 . C50 . 119.0(3) yes
C30 . C29 . C50 . 122.4(3) yes
C29 . C30 . C31 . 122.2(3) yes
C29 . C30 . H301 . 118.9 no
C31 . C30 . H301 . 118.9 no
C30 . C31 . C32 . 117.5(3) yes
C30 . C31 . C34 . 119.9(3) yes
C32 . C31 . C34 . 122.6(4) yes
C31 . C32 . C33 . 122.3(3) yes
C31 . C32 . H321 . 118.8 no
C33 . C32 . H321 . 118.9 no
C32 . C33 . C28 . 118.5(3) yes
C32 . C33 . C48 . 122.1(3) yes
C28 . C33 . C48 . 119.4(3) yes
C31 . C34 . C35 . 110.5(3) yes
C31 . C34 . C36 . 109.1(3) yes
C35 . C34 . C36 . 109.6(4) yes
C31 . C34 . C37 . 111.8(3) yes
C35 . C34 . C37 . 107.5(4) yes
C36 . C34 . C37 . 108.3(4) yes
C34 . C35 . H351 . 110.2 no
C34 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 109.1 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C34 . C36 . H361 . 109.9 no
C34 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 109.5 no
C34 . C36 . H363 . 108.9 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C34 . C37 . H371 . 109.7 no
C34 . C37 . H372 . 109.9 no
H371 . C37 . H372 . 109.5 no
C34 . C37 . H373 . 108.8 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
O4 . C38 . C39 . 119.6(3) yes
O4 . C38 . C43 . 119.2(3) yes
C39 . C38 . C43 . 121.2(3) yes
C38 . C39 . C40 . 118.3(3) yes
C38 . C39 . C51 . 118.6(3) yes
C40 . C39 . C51 . 123.1(3) yes
C39 . C40 . C41 . 122.1(3) yes
C39 . C40 . H401 . 118.9 no
C41 . C40 . H401 . 119.0 no
C40 . C41 . C42 . 117.6(3) yes
C40 . C41 . C44 . 122.4(4) yes
C42 . C41 . C44 . 120.1(3) yes
C41 . C42 . C43 . 122.4(3) yes
C41 . C42 . H421 . 118.6 no
C43 . C42 . H421 . 119.0 no
C38 . C43 . C42 . 118.5(3) yes
C38 . C43 . C49 . 118.7(3) yes
C42 . C43 . C49 . 122.8(3) yes
C41 . C44 . C45 . 113.1(4) yes
C41 . C44 . C46 . 108.7(4) yes
C45 . C44 . C46 . 115.0(5) yes
C41 . C44 . C47 . 109.2(3) yes
C45 . C44 . C47 . 104.9(4) yes
C46 . C44 . C47 . 105.6(5) yes
C44 . C45 . H451 . 109.7 no
C44 . C45 . H452 . 109.7 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 109.0 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C44 . C46 . H461 . 110.0 no
C44 . C46 . H462 . 108.1 no
H461 . C46 . H462 . 109.5 no
C44 . C46 . H463 . 110.3 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C44 . C47 . H471 . 109.7 no
C44 . C47 . H472 . 108.9 no
H471 . C47 . H472 . 109.5 no
C44 . C47 . H473 . 109.7 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C9 . C48 . C33 . 111.9(3) yes
C9 . C48 . H481 . 108.7 no
C33 . C48 . H481 . 108.9 no
C9 . C48 . H482 . 108.9 no
C33 . C48 . H482 . 108.9 no
H481 . C48 . H482 . 109.5 no
C43 . C49 . C13 . 112.0(3) yes
C43 . C49 . H491 . 109.0 no
C13 . C49 . H491 . 109.0 no
C43 . C49 . H492 . 108.7 no
C13 . C49 . H492 . 108.6 no
H491 . C49 . H492 . 109.5 no
C23 . C50 . C29 . 111.3(3) yes
C23 . C50 . H501 . 109.1 no
C29 . C50 . H501 . 109.0 no
C23 . C50 . H502 . 109.0 no
C29 . C50 . H502 . 109.0 no
H501 . C50 . H502 . 109.5 no
C19 . C51 . C39 . 113.1(3) yes
C19 . C51 . H511 . 108.8 no
C39 . C51 . H511 . 108.8 no
C19 . C51 . H512 . 108.3 no
C39 . C51 . H512 . 108.3 no
H511 . C51 . H512 . 109.5 no
O1 . C52 . H521 . 109.5 no
O1 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 109.5 no
O1 . C52 . H523 . 109.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
O2 . C53 . H531 . 110.9 no
O2 . C53 . H532 . 110.9 no
H531 . C53 . H532 . 109.5 no
O2 . C53 . H533 . 108.5 no
H531 . C53 . H533 . 108.5 no
H532 . C53 . H533 . 108.5 no
C102 . C101 . C106 . 118.3(7) yes
C102 . C101 . C107 . 120.9(7) yes
C106 . C101 . C107 . 120.8(7) yes
C101 . C102 . C103 . 121.3(6) yes
C101 . C102 . H1021 . 119.1 no
C103 . C102 . H1021 . 119.6 no
C102 . C103 . C104 . 120.1(6) yes
C102 . C103 . H1031 . 120.0 no
C104 . C103 . H1031 . 119.9 no
C103 . C104 . C105 . 118.6(7) yes
C103 . C104 . H1041 . 120.6 no
C105 . C104 . H1041 . 120.8 no
C104 . C105 . C106 . 120.4(7) yes
C104 . C105 . H1051 . 119.8 no
C106 . C105 . H1051 . 119.9 no
C105 . C106 . C101 . 121.3(6) yes
C105 . C106 . H1061 . 119.4 no
C101 . C106 . H1061 . 119.2 no
C101 . C107 . H1071 . 109.0 no
C101 . C107 . H1072 . 109.5 no
H1071 . C107 . H1072 . 109.5 no
C101 . C107 . H1073 . 109.9 no
H1071 . C107 . H1073 . 109.5 no
H1072 . C107 . H1073 . 109.5 no
C202 . C201 . C206 . 126.0(8) yes
C202 . C201 . C207 . 118.0(7) yes
C206 . C201 . C207 . 116.0(8) yes
C201 . C202 . C203 . 117.9(6) yes
C201 . C202 . H2021 . 121.2 no
C203 . C202 . H2021 . 120.9 no
C202 . C203 . C204 . 117.7(6) yes
C202 . C203 . H2031 . 120.6 no
C204 . C203 . H2031 . 121.7 no
C203 . C204 . C205 . 118.1(6) yes
C203 . C204 . H2041 . 119.9 no
C205 . C204 . H2041 . 122.0 no
C204 . C205 . C206 . 122.1(6) yes
C204 . C205 . H2051 . 118.4 no
C206 . C205 . H2051 . 119.5 no
C205 . C206 . C201 . 117.9(6) yes
C205 . C206 . H2061 . 121.4 no
C201 . C206 . H2061 . 120.7 no
C201 . C207 . H2071 . 108.4 no
C201 . C207 . H2072 . 109.2 no
H2071 . C207 . H2072 . 109.5 no
C201 . C207 . H2073 . 110.7 no
H2071 . C207 . H2073 . 109.5 no
H2072 . C207 . H2073 . 109.5 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 . N1 . 1.727(3) yes
Ti1 . O1 . 2.150(2) yes
Ti1 . O2 . 2.155(2) yes
Ti1 . O3 . 1.874(2) yes
Ti1 . O4 . 1.857(2) yes
N1 . N2 . 1.344(4) yes
N2 . C1 . 1.450(5) yes
N2 . C2 . 1.397(4) yes
O1 . C8 . 1.411(4) yes
O1 . C52 . 1.448(4) yes
O2 . C18 . 1.415(4) yes
O2 . C53 . 1.449(4) yes
O3 . C28 . 1.345(4) yes
O4 . C38 . 1.336(4) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C1 . H13 . 1.000 no
C2 . C3 . 1.399(5) yes
C2 . C7 . 1.394(5) yes
C3 . C4 . 1.383(5) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.383(5) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.384(6) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.386(5) yes
C6 . H61 . 1.000 no
C7 . H71 . 1.000 no
C8 . C9 . 1.395(5) yes
C8 . C13 . 1.403(5) yes
C9 . C10 . 1.391(5) yes
C9 . C48 . 1.522(5) yes
C10 . C11 . 1.394(5) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.391(5) yes
C11 . C14 . 1.534(5) yes
C12 . C13 . 1.393(5) yes
C12 . H121 . 1.000 no
C13 . C49 . 1.517(5) yes
C14 . C15 . 1.522(6) yes
C14 . C16 . 1.516(6) yes
C14 . C17 . 1.522(6) yes
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
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 . C19 . 1.400(5) yes
C18 . C23 . 1.391(5) yes
C19 . C20 . 1.394(5) yes
C19 . C51 . 1.521(5) yes
C20 . C21 . 1.389(5) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.388(5) yes
C21 . C24 . 1.535(5) yes
C22 . C23 . 1.402(5) yes
C22 . H221 . 1.000 no
C23 . C50 . 1.516(5) yes
C24 . C25 . 1.529(5) yes
C24 . C26 . 1.532(6) yes
C24 . C27 . 1.539(6) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . C29 . 1.403(5) yes
C28 . C33 . 1.392(5) yes
C29 . C30 . 1.390(5) yes
C29 . C50 . 1.514(5) yes
C30 . C31 . 1.394(5) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.391(5) yes
C31 . C34 . 1.537(5) yes
C32 . C33 . 1.399(5) yes
C32 . H321 . 1.000 no
C33 . C48 . 1.513(5) yes
C34 . C35 . 1.525(6) yes
C34 . C36 . 1.522(6) yes
C34 . C37 . 1.531(7) yes
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C35 . H353 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
C38 . C39 . 1.397(5) yes
C38 . C43 . 1.394(5) yes
C39 . C40 . 1.400(5) yes
C39 . C51 . 1.516(5) yes
C40 . C41 . 1.390(5) yes
C40 . H401 . 1.000 no
C41 . C42 . 1.394(5) yes
C41 . C44 . 1.538(5) yes
C42 . C43 . 1.391(5) yes
C42 . H421 . 1.000 no
C43 . C49 . 1.518(5) yes
C44 . C45 . 1.494(7) yes
C44 . C46 . 1.532(7) yes
C44 . C47 . 1.547(6) yes
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C45 . H453 . 1.000 no
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C47 . H473 . 1.000 no
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C52 . H523 . 1.000 no
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C101 . C102 . 1.364(8) yes
C101 . C106 . 1.373(9) yes
C101 . C107 . 1.486(10) yes
C102 . C103 . 1.404(9) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.375(9) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.384(10) yes
C104 . H1041 . 1.000 no
C105 . C106 . 1.389(10) yes
C105 . H1051 . 1.000 no
C106 . H1061 . 1.000 no
C107 . H1071 . 1.000 no
C107 . H1072 . 1.000 no
C107 . H1073 . 1.000 no
C201 . C202 . 1.336(10) yes
C201 . C206 . 1.294(9) yes
C201 . C207 . 1.537(12) yes
C202 . C203 . 1.487(10) yes
C202 . H2021 . 1.000 no
C203 . C204 . 1.371(9) yes
C203 . H2031 . 1.000 no
C204 . C205 . 1.421(10) yes
C204 . H2041 . 1.000 no
C205 . C206 . 1.387(10) yes
C205 . H2051 . 1.000 no
C206 . H2061 . 1.000 no
C207 . H2071 . 1.000 no
C207 . H2072 . 1.000 no
C207 . H2073 . 1.000 no
