#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:09:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180126 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102488.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_7102488
loop_
_publ_author_name
'Ugrinova, Vesela'
'Ellis, Gregory A'
'Brown, Seth N'
_publ_section_title
;
 Remarkable thermodynamic stability toward hydrolysis of tripodal
 titanium alkoxides.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              468
_journal_page_last               469
_journal_paper_doi               10.1039/b315092e
_journal_year                    2004
_chemical_formula_moiety
'Ti(OH)(N(CH2[C6H2(tBu)2O])3 . 1.33 C4H8O . 0.5 C6H6'
_chemical_formula_sum            'C53.33 H80.67 N O5.33 Ti'
_chemical_formula_weight         869.09
_chemical_name_common
;
(Hydroxy)(nitrilotris(4,6-di-tert -butyl-o-
phenolate))titanium(IV).1.33 tetrahydrofuran . 0.5 benzene
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.7755(7)
_cell_length_b                   27.7755(7)
_cell_length_c                   35.2084(13)
_cell_measurement_reflns_used    8095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.975
_cell_measurement_theta_min      2.271
_cell_volume                     23523.4(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            84944
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.914049
_exptl_absorpt_correction_type   'empirical using SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       rod
_exptl_crystal_F_000             8502
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         13021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_obs          0.0760
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1252P)²+52.0783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2351
_refine_ls_wR_factor_obs         0.2117
_reflns_number_observed          9863
_reflns_number_total             13022
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b315092e.txt
_cod_data_source_block           tioh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+52.0783P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+52.0783P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7102488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti Ti 0.11554(2) 0.37533(2) 0.531271(11) 0.03287(13) Uani 1 d . .
N N 0.02301(7) 0.32987(7) 0.50865(5) 0.0287(4) Uani 1 d . .
O O 0.18674(7) 0.41042(8) 0.54787(5) 0.0438(4) Uani 1 d . .
H H 0.20966(7) 0.40474(8) 0.54774(5) 0.053 Uiso 1 d R .
O1 O 0.08823(11) 0.40200(10) 0.56598(7) 0.0369(5) Uani 0.6485(11) d P 1
C10 C -0.01535(14) 0.32492(14) 0.53876(9) 0.0300(6) Uani 0.6485(11) d P 1
H10A H -0.01271(14) 0.30273(14) 0.55982(9) 0.036 Uiso 0.6485(11) calc PR 1
H10B H -0.05381(14) 0.30459(14) 0.52879(9) 0.036 Uiso 0.6485(11) calc PR 1
C11 C 0.0485(2) 0.41690(15) 0.56883(10) 0.0349(7) Uani 0.6485(11) d P 1
C12 C -0.0040(2) 0.38023(14) 0.55406(9) 0.0324(6) Uani 0.6485(11) d P 1
C13 C -0.0454(2) 0.39466(15) 0.55514(10) 0.0347(6) Uani 0.6485(11) d P 1
H13 H -0.0813(2) 0.36855(15) 0.54585(10) 0.042 Uiso 0.6485(11) calc PR 1
C14 C -0.03700(13) 0.44604(11) 0.56931(8) 0.0495(7) Uani 1 d . .
C15 C 0.01381(14) 0.47849(10) 0.58651(7) 0.0474(7) Uani 1 d . .
H15 H 0.01877(14) 0.50969(10) 0.60077(7) 0.057 Uiso 1 calc R .
C16 C 0.05846(13) 0.46895(11) 0.58453(8) 0.0498(7) Uani 1 d . .
O2 O 0.13032(10) 0.40653(11) 0.48310(7) 0.0354(5) Uani 0.6485(11) d P 1
C20 C 0.01670(14) 0.35974(14) 0.47578(9) 0.0298(6) Uani 0.6485(11) d P 1
H20A H 0.02568(14) 0.39736(14) 0.48417(9) 0.036 Uiso 0.6485(11) calc PR 1
H20B H -0.02269(14) 0.33979(14) 0.46762(9) 0.036 Uiso 0.6485(11) calc PR 1
C21 C 0.11025(15) 0.39242(15) 0.44700(10) 0.0319(6) Uani 0.6485(11) d P 1
C22 C 0.05264(14) 0.36545(14) 0.44213(9) 0.0305(6) Uani 0.6485(11) d P 1
C23 C 0.0303(2) 0.3468(2) 0.40610(10) 0.0333(7) Uani 0.6485(11) d P 1
H23 H -0.0088(2) 0.3290(2) 0.40281(10) 0.040 Uiso 0.6485(11) calc PR 1
C24 C 0.06338(11) 0.35343(12) 0.37506(7) 0.0408(5) Uani 1 d . .
C25 C 0.11993(11) 0.38549(10) 0.38082(7) 0.0383(5) Uani 1 d . .
H25 H 0.14324(11) 0.39706(10) 0.35904(7) 0.046 Uiso 1 calc R .
C26 C 0.14543(11) 0.40220(12) 0.41629(7) 0.0426(6) Uani 1 d . .
O3 O 0.10088(10) 0.30244(10) 0.53675(7) 0.0342(4) Uani 0.6485(11) d P 1
C30 C 0.00632(14) 0.27190(14) 0.49503(10) 0.0298(6) Uani 0.6485(11) d P 1
H30A H -0.03148(14) 0.25457(14) 0.48396(10) 0.036 Uiso 0.6485(11) calc PR 1
H30B H 0.03220(14) 0.27439(14) 0.47478(10) 0.036 Uiso 0.6485(11) calc PR 1
C31 C 0.05599(14) 0.25293(14) 0.54683(10) 0.0306(6) Uani 0.6485(11) d P 1
C32 C 0.00687(14) 0.23573(13) 0.52652(9) 0.0304(6) Uani 0.6485(11) d P 1
C33 C -0.0408(2) 0.18569(15) 0.53602(11) 0.0362(7) Uani 0.6485(11) d P 1
H33 H -0.0741(2) 0.17402(15) 0.52208(11) 0.043 Uiso 0.6485(11) calc PR 1
C34 C -0.04015(12) 0.15217(11) 0.56610(8) 0.0487(6) Uani 1 d . .
C35 C 0.01030(12) 0.16979(10) 0.58419(7) 0.0423(6) Uani 1 d . .
H35 H 0.01250(12) 0.14485(10) 0.60163(7) 0.051 Uiso 1 calc R .
C36 C 0.05781(11) 0.22102(10) 0.57880(8) 0.0425(6) Uani 1 d . .
O4 O 0.0968(2) 0.4304(2) 0.54520(13) 0.0369(5) Uani 0.3515(11) d P 2
C40 C 0.0067(3) 0.3725(2) 0.4980(2) 0.0300(6) Uani 0.3515(11) d P 2
H40A H 0.0329(3) 0.3972(2) 0.4783(2) 0.036 Uiso 0.3515(11) calc PR 2
H40B H -0.0307(3) 0.3528(2) 0.4864(2) 0.036 Uiso 0.3515(11) calc PR 2
C41 C 0.0531(3) 0.4375(3) 0.5519(2) 0.0349(7) Uani 0.3515(11) d P 2
C42 C 0.0057(3) 0.4081(3) 0.5295(2) 0.0324(6) Uani 0.3515(11) d P 2
C43 C -0.0406(3) 0.4135(3) 0.5357(2) 0.0347(6) Uani 0.3515(11) d P 2
H43 H -0.0722(3) 0.3973(3) 0.5195(2) 0.042 Uiso 0.3515(11) calc PR 2
O5 O 0.1297(2) 0.3700(2) 0.48316(13) 0.0354(5) Uani 0.3515(11) d P 2
C50 C 0.0172(3) 0.2953(3) 0.4766(2) 0.0298(6) Uani 0.3515(11) d P 2
H50A H -0.0224(3) 0.2746(3) 0.4690(2) 0.036 Uiso 0.3515(11) calc PR 2
H50B H 0.0281(3) 0.2678(3) 0.4844(2) 0.036 Uiso 0.3515(11) calc PR 2
C51 C 0.1085(3) 0.3630(3) 0.4476(2) 0.0319(6) Uani 0.3515(11) d P 2
C52 C 0.0515(3) 0.3269(3) 0.4429(2) 0.0305(6) Uani 0.3515(11) d P 2
C53 C 0.0282(3) 0.3184(3) 0.4070(2) 0.0333(7) Uani 0.3515(11) d P 2
H53 H -0.0095(3) 0.2908(3) 0.4029(2) 0.040 Uiso 0.3515(11) calc PR 2
O6 O 0.0867(2) 0.3163(2) 0.56428(13) 0.0342(4) Uani 0.3515(11) d P 2
C60 C -0.0173(3) 0.2947(3) 0.5396(2) 0.0298(6) Uani 0.3515(11) d P 2
H60A H -0.0137(3) 0.3190(3) 0.5613(2) 0.036 Uiso 0.3515(11) calc PR 2
H60B H -0.0558(3) 0.2781(3) 0.5298(2) 0.036 Uiso 0.3515(11) calc PR 2
C61 C 0.0448(3) 0.2626(3) 0.5673(2) 0.0306(6) Uani 0.3515(11) d P 2
C62 C -0.0076(3) 0.2494(2) 0.5532(2) 0.0304(6) Uani 0.3515(11) d P 2
C63 C -0.0499(3) 0.1953(3) 0.5546(2) 0.0362(7) Uani 0.3515(11) d P 2
H63 H -0.0864(3) 0.1866(3) 0.5477(2) 0.043 Uiso 0.3515(11) calc PR 2
C100 C -0.08534(15) 0.45781(12) 0.57045(8) 0.0512(7) Uani 1 d . .
C101 C -0.0704(2) 0.5092(2) 0.59515(12) 0.096(2) Uani 1 d . .
H10C H -0.0373(2) 0.5415(2) 0.58477(12) 0.144 Uiso 1 calc R .
H10D H -0.0629(2) 0.5023(2) 0.62119(12) 0.144 Uiso 1 calc R .
H10E H -0.1015(2) 0.5164(2) 0.59520(12) 0.144 Uiso 1 calc R .
C102 C -0.1365(2) 0.4087(2) 0.58711(13) 0.0862(14) Uani 1 d . .
H10F H -0.1283(2) 0.4016(2) 0.61290(13) 0.129 Uiso 1 calc R .
H10G H -0.1474(2) 0.3758(2) 0.57128(13) 0.129 Uiso 1 calc R .
H10H H -0.1670(2) 0.4168(2) 0.58796(13) 0.129 Uiso 1 calc R .
C103 C -0.0971(2) 0.4698(2) 0.53014(10) 0.0739(10) Uani 1 d . .
H10I H -0.0635(2) 0.5017(2) 0.51978(10) 0.111 Uiso 1 calc R .
H10J H -0.1274(2) 0.4782(2) 0.53075(10) 0.111 Uiso 1 calc R .
H10K H -0.1078(2) 0.4372(2) 0.51408(10) 0.111 Uiso 1 calc R .
C110 C 0.11505(15) 0.50670(11) 0.60369(8) 0.0565(8) Uani 1 d . .
C111 C 0.1606(2) 0.5337(2) 0.57299(12) 0.0813(12) Uani 1 d . .
H11A H 0.1512(2) 0.5551(2) 0.55544(12) 0.122 Uiso 1 calc R .
H11B H 0.1632(2) 0.5046(2) 0.55892(12) 0.122 Uiso 1 calc R .
H11C H 0.1964(2) 0.5584(2) 0.58512(12) 0.122 Uiso 1 calc R .
C112 C 0.1134(2) 0.55260(15) 0.62702(12) 0.0849(14) Uani 1 d . .
H11D H 0.1037(2) 0.57481(15) 0.61037(12) 0.127 Uiso 1 calc R .
H11E H 0.1499(2) 0.57660(15) 0.63847(12) 0.127 Uiso 1 calc R .
H11F H 0.0853(2) 0.53565(15) 0.64710(12) 0.127 Uiso 1 calc R .
C113 C 0.1301(2) 0.47350(14) 0.63078(10) 0.0695(10) Uani 1 d . .
H11G H 0.1316(2) 0.44378(14) 0.61674(10) 0.104 Uiso 1 calc R .
H11H H 0.1020(2) 0.45721(14) 0.65083(10) 0.104 Uiso 1 calc R .
H11I H 0.1665(2) 0.49816(14) 0.64220(10) 0.104 Uiso 1 calc R .
C200 C 0.03668(12) 0.33503(12) 0.33576(7) 0.0450(6) Uani 1 d . .
C201 C 0.0088(2) 0.3664(2) 0.32511(13) 0.0917(15) Uani 1 d . .
H20C H 0.0355(2) 0.4064(2) 0.32659(13) 0.138 Uiso 1 calc R .
H20D H -0.0221(2) 0.3570(2) 0.34255(13) 0.138 Uiso 1 calc R .
H20E H -0.0054(2) 0.3567(2) 0.29910(13) 0.138 Uiso 1 calc R .
C202 C 0.0828(2) 0.3499(2) 0.30518(10) 0.094(2) Uani 1 d . .
H20F H 0.1029(2) 0.3301(2) 0.31083(10) 0.140 Uiso 1 calc R .
H20G H 0.1089(2) 0.3901(2) 0.30553(10) 0.140 Uiso 1 calc R .
H20H H 0.0656(2) 0.3389(2) 0.28002(10) 0.140 Uiso 1 calc R .
C203 C -0.0002(2) 0.2738(2) 0.33446(13) 0.097(2) Uani 1 d . .
H20I H 0.0210(2) 0.2557(2) 0.34183(13) 0.146 Uiso 1 calc R .
H20J H -0.0145(2) 0.2624(2) 0.30861(13) 0.146 Uiso 1 calc R .
H20K H -0.0313(2) 0.2627(2) 0.35206(13) 0.146 Uiso 1 calc R .
C210 C 0.20851(11) 0.43817(12) 0.42147(8) 0.0447(6) Uani 1 d . .
C211 C 0.23811(13) 0.4563(2) 0.38281(9) 0.0606(8) Uani 1 d . .
H21A H 0.22434(13) 0.4776(2) 0.36893(9) 0.091 Uiso 1 calc R .
H21B H 0.23057(13) 0.4234(2) 0.36804(9) 0.091 Uiso 1 calc R .
H21C H 0.27825(13) 0.4796(2) 0.38683(9) 0.091 Uiso 1 calc R .
C212 C 0.2236(2) 0.4915(2) 0.44360(11) 0.0674(9) Uani 1 d . .
H21D H 0.2089(2) 0.5123(2) 0.43026(11) 0.101 Uiso 1 calc R .
H21E H 0.2642(2) 0.5144(2) 0.44554(11) 0.101 Uiso 1 calc R .
H21F H 0.2075(2) 0.4818(2) 0.46912(11) 0.101 Uiso 1 calc R .
C213 C 0.23121(12) 0.40532(14) 0.44195(9) 0.0531(7) Uani 1 d . .
H21G H 0.27152(12) 0.42873(14) 0.44509(9) 0.080 Uiso 1 calc R .
H21H H 0.22309(12) 0.37237(14) 0.42696(9) 0.080 Uiso 1 calc R .
H21I H 0.21361(12) 0.39375(14) 0.46696(9) 0.080 Uiso 1 calc R .
C300 C -0.0908(2) 0.09518(14) 0.57256(11) 0.0776(12) Uani 1 d . .
C301 C -0.1089(5) 0.0678(4) 0.5342(4) 0.138(5) Uani 0.600(6) d P 1
H30C H -0.1019(5) 0.0961(4) 0.5149(4) 0.207 Uiso 0.600(6) calc PR 1
H30D H -0.1487(5) 0.0404(4) 0.5348(4) 0.207 Uiso 0.600(6) calc PR 1
H30E H -0.0878(5) 0.0492(4) 0.5279(4) 0.207 Uiso 0.600(6) calc PR 1
C302 C -0.0912(3) 0.0742(3) 0.6110(2) 0.100(3) Uani 0.600(6) d P 1
H30F H -0.0758(3) 0.1053(3) 0.6290(2) 0.150 Uiso 0.600(6) calc PR 1
H30G H -0.0687(3) 0.0561(3) 0.6113(2) 0.150 Uiso 0.600(6) calc PR 1
H30H H -0.1295(3) 0.0473(3) 0.6183(2) 0.150 Uiso 0.600(6) calc PR 1
C303 C -0.1455(3) 0.1103(3) 0.5835(3) 0.103(3) Uani 0.600(6) d P 1
H30I H -0.1536(3) 0.1258(3) 0.5610(3) 0.155 Uiso 0.600(6) calc PR 1
H30J H -0.1335(3) 0.1373(3) 0.6043(3) 0.155 Uiso 0.600(6) calc PR 1
H30K H -0.1791(3) 0.0760(3) 0.5911(3) 0.155 Uiso 0.600(6) calc PR 1
C304 C -0.1305(7) 0.0832(6) 0.5926(6) 0.138(5) Uani 0.400(6) d P 2
H30L H -0.1180(7) 0.0950(6) 0.6187(6) 0.207 Uiso 0.400(6) calc PR 2
H30M H -0.1557(7) 0.0429(6) 0.5920(6) 0.207 Uiso 0.400(6) calc PR 2
H30N H -0.1501(7) 0.1020(6) 0.5833(6) 0.207 Uiso 0.400(6) calc PR 2
C305 C -0.1278(5) 0.0731(6) 0.5465(4) 0.100(3) Uani 0.400(6) d P 2
H30O H -0.1098(5) 0.0747(6) 0.5223(4) 0.150 Uiso 0.400(6) calc PR 2
H30P H -0.1481(5) 0.0934(6) 0.5444(4) 0.150 Uiso 0.400(6) calc PR 2
H30Q H -0.1538(5) 0.0342(6) 0.5531(4) 0.150 Uiso 0.400(6) calc PR 2
C306 C -0.0650(4) 0.0496(4) 0.5687(5) 0.103(3) Uani 0.400(6) d P 2
H30R H -0.0330(4) 0.0655(4) 0.5515(5) 0.155 Uiso 0.400(6) calc PR 2
H30S H -0.0941(4) 0.0139(4) 0.5586(5) 0.155 Uiso 0.400(6) calc PR 2
H30T H -0.0535(4) 0.0439(4) 0.5938(5) 0.155 Uiso 0.400(6) calc PR 2
C310 C 0.11316(11) 0.23814(11) 0.59878(7) 0.0390(5) Uani 1 d . .
C311 C 0.13359(13) 0.29175(13) 0.62172(10) 0.0564(7) Uani 1 d . .
H31A H 0.10554(13) 0.28646(13) 0.64070(10) 0.085 Uiso 1 calc R .
H31B H 0.13982(13) 0.32216(13) 0.60460(10) 0.085 Uiso 1 calc R .
H31C H 0.16847(13) 0.30094(13) 0.63454(10) 0.085 Uiso 1 calc R .
C312 C 0.10748(13) 0.19309(13) 0.62628(9) 0.0548(7) Uani 1 d . .
H31D H 0.07940(13) 0.18671(13) 0.64552(9) 0.082 Uiso 1 calc R .
H31E H 0.14328(13) 0.20507(13) 0.63872(9) 0.082 Uiso 1 calc R .
H31F H 0.09610(13) 0.15856(13) 0.61226(9) 0.082 Uiso 1 calc R .
C313 C 0.15712(14) 0.2469(2) 0.56934(9) 0.0584(8) Uani 1 d . .
H31G H 0.16155(14) 0.2757(2) 0.55131(9) 0.088 Uiso 1 calc R .
H31H H 0.14543(14) 0.2120(2) 0.55568(9) 0.088 Uiso 1 calc R .
H31I H 0.19261(14) 0.2585(2) 0.58213(9) 0.088 Uiso 1 calc R .
O7 O 0.29121(13) 0.4254(2) 0.55413(13) 0.1139(14) Uani 1 d . .
C1 C 0.3216(2) 0.4793(3) 0.53854(13) 0.122(2) Uani 1 d . .
H1A H 0.3111(2) 0.4792(3) 0.51166(13) 0.146 Uiso 1 calc R .
H1B H 0.3620(2) 0.4929(3) 0.53981(13) 0.146 Uiso 1 calc R .
C2 C 0.3069(2) 0.5153(2) 0.56216(15) 0.0857(13) Uani 1 d . .
H2A H 0.3389(2) 0.5535(2) 0.56454(15) 0.103 Uiso 1 calc R .
H2B H 0.2750(2) 0.5170(2) 0.55120(15) 0.103 Uiso 1 calc R .
C3 C 0.2924(2) 0.4862(2) 0.59936(11) 0.0753(11) Uani 1 d . .
H3A H 0.3189(2) 0.5097(2) 0.61927(11) 0.090 Uiso 1 calc R .
H3B H 0.2543(2) 0.4766(2) 0.60716(11) 0.090 Uiso 1 calc R .
C4 C 0.2958(2) 0.4353(2) 0.59291(15) 0.0878(13) Uani 1 d . .
H4A H 0.3318(2) 0.4407(2) 0.60232(15) 0.105 Uiso 1 calc R .
H4B H 0.2654(2) 0.4034(2) 0.60653(15) 0.105 Uiso 1 calc R .
C71 C 0.0021(3) 0.0490(3) 0.6855(3) 0.165(4) Uani 1 d . .
H71 H 0.0028(3) 0.0820(3) 0.6775(3) 0.198 Uiso 1 calc R .
C72 C 0.0495(3) 0.0496(3) 0.6912(3) 0.146(3) Uani 1 d . .
H72 H 0.0827(3) 0.0822(3) 0.6985(3) 0.175 Uiso 1 calc R .
C81 C 0.2816(7) 0.6304(13) 0.4959(6) 0.207(11) Uani 0.67 d P .
H81A H 0.2739(7) 0.6593(13) 0.4862(6) 0.249 Uiso 0.67 calc PR .
H81B H 0.2487(7) 0.5929(13) 0.4929(6) 0.249 Uiso 0.67 calc PR .
C82 C 0.3006(7) 0.6394(8) 0.5270(6) 0.231(9) Uani 0.67 d P .
H82A H 0.2824(7) 0.6045(8) 0.5419(6) 0.277 Uiso 0.67 calc PR .
H82B H 0.2926(7) 0.6665(8) 0.5395(6) 0.277 Uiso 0.67 calc PR .
O81 O 0.3344(15) 0.6351(14) 0.4802(11) 0.310(29) Uani 0.33 d P .
C91 C 0.2812(8) 0.6492(13) 0.6773(14) 0.208(13) Uani 0.50 d P .
H91 H 0.2560(8) 0.6408(13) 0.6979(14) 0.249 Uiso 0.50 calc PR .
C92 C 0.3294(50) 0.6418(15) 0.6393(14) 0.314(37) Uani 0.50 d P .
H92 H 0.3306(50) 0.6239(15) 0.6167(14) 0.377 Uiso 0.50 calc PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Ti O 97.2(2) . .
O1 Ti O 97.59(10) . .
O5 Ti O6 123.4(2) . .
O Ti O6 98.5(2) . .
O1 Ti O2 118.25(12) . .
O Ti O2 96.71(10) . .
O1 Ti O3 118.22(11) . .
O Ti O3 97.94(10) . .
O2 Ti O3 118.62(12) . .
O5 Ti O4 118.4(2) . .
O Ti O4 98.5(2) . .
O6 Ti O4 112.4(2) . .
O5 Ti N 81.9(2) . .
O1 Ti N 83.00(9) . .
O Ti N 179.15(8) . .
O6 Ti N 82.15(15) . .
O2 Ti N 82.47(9) . .
O3 Ti N 82.30(9) . .
O4 Ti N 81.72(15) . .
C10 N C20 109.5(2) . .
C50 N C40 110.6(4) . .
C10 N C30 108.0(2) . .
C20 N C30 106.8(2) . .
C50 N C60 109.6(4) . .
C40 N C60 105.5(4) . .
C50 N Ti 110.5(3) . .
C10 N Ti 110.7(2) . .
C20 N Ti 111.4(2) . .
C40 N Ti 109.7(3) . .
C30 N Ti 110.4(2) . .
C60 N Ti 110.9(3) . .
C11 O1 Ti 139.0(2) . .
N C10 C12 113.2(3) . .
O1 C11 C12 117.4(3) . .
O1 C11 C16 123.8(3) . .
C12 C11 C16 118.7(3) . .
C13 C12 C11 119.4(3) . .
C13 C12 C10 121.4(3) . .
C11 C12 C10 119.1(3) . .
C12 C13 C14 123.7(3) . .
C15 C14 C13 114.4(3) . .
C15 C14 C43 119.5(4) . .
C15 C14 C100 124.7(2) . .
C13 C14 C100 120.2(3) . .
C43 C14 C100 110.9(4) . .
C14 C15 C16 124.9(2) . .
C15 C16 C41 109.4(4) . .
C15 C16 C11 117.9(3) . .
C15 C16 C110 123.4(2) . .
C41 C16 C110 122.4(4) . .
C11 C16 C110 118.0(3) . .
C21 O2 Ti 139.0(2) . .
N C20 C22 114.5(3) . .
O2 C21 C26 121.5(3) . .
O2 C21 C22 117.5(3) . .
C26 C21 C22 120.9(3) . .
C23 C22 C21 119.2(3) . .
C23 C22 C20 121.9(3) . .
C21 C22 C20 118.8(3) . .
C24 C23 C22 122.0(3) . .
C23 C24 C25 115.9(3) . .
C25 C24 C53 118.3(3) . .
C23 C24 C200 119.5(3) . .
C25 C24 C200 123.6(2) . .
C53 C24 C200 114.5(3) . .
C24 C25 C26 124.8(2) . .
C21 C26 C25 116.1(3) . .
C25 C26 C51 111.1(3) . .
C21 C26 C210 119.8(3) . .
C25 C26 C210 123.2(2) . .
C51 C26 C210 121.3(3) . .
C31 O3 Ti 135.7(2) . .
C32 C30 N 112.2(3) . .
O3 C31 C32 117.2(3) . .
O3 C31 C36 121.7(3) . .
C32 C31 C36 121.0(3) . .
C31 C32 C33 119.7(3) . .
C31 C32 C30 119.0(3) . .
C33 C32 C30 121.3(3) . .
C32 C33 C34 121.0(3) . .
C35 C34 C63 114.9(4) . .
C35 C34 C33 117.0(3) . .
C35 C34 C300 123.0(3) . .
C63 C34 C300 117.1(4) . .
C33 C34 C300 119.1(3) . .
C34 C35 C36 125.0(2) . .
C35 C36 C61 111.8(3) . .
C35 C36 C31 115.3(2) . .
C35 C36 C310 123.2(2) . .
C61 C36 C310 119.9(3) . .
C31 C36 C310 120.2(2) . .
C41 O4 Ti 142.2(4) . .
C42 C40 N 116.5(5) . .
O4 C41 C42 118.0(6) . .
O4 C41 C16 114.4(5) . .
C42 C41 C16 127.0(6) . .
C43 C42 C41 120.2(6) . .
C43 C42 C40 120.8(6) . .
C41 C42 C40 118.9(6) . .
C42 C43 C14 114.4(6) . .
C51 O5 Ti 143.2(4) . .
N C50 C52 113.9(5) . .
O5 C51 C52 117.9(6) . .
O5 C51 C26 118.3(5) . .
C52 C51 C26 122.8(5) . .
C53 C52 C51 119.7(6) . .
C53 C52 C50 121.2(6) . .
C51 C52 C50 119.0(5) . .
C52 C53 C24 118.7(6) . .
C61 O6 Ti 141.4(4) . .
C62 C60 N 112.7(5) . .
O6 C61 C62 117.7(5) . .
O6 C61 C36 119.0(5) . .
C62 C61 C36 122.5(5) . .
C63 C62 C61 118.8(6) . .
C63 C62 C60 121.3(6) . .
C61 C62 C60 119.7(5) . .
C62 C63 C34 121.2(6) . .
C102 C100 C103 110.5(3) . .
C102 C100 C14 110.2(2) . .
C103 C100 C14 109.1(3) . .
C102 C100 C101 108.3(3) . .
C103 C100 C101 108.1(3) . .
C14 C100 C101 110.7(3) . .
C113 C110 C112 107.4(3) . .
C113 C110 C16 110.9(3) . .
C112 C110 C16 110.8(3) . .
C113 C110 C111 109.0(3) . .
C112 C110 C111 109.2(3) . .
C16 C110 C111 109.5(2) . .
C201 C200 C203 113.9(4) . .
C201 C200 C24 110.0(3) . .
C203 C200 C24 110.6(3) . .
C201 C200 C202 105.8(3) . .
C203 C200 C202 106.6(3) . .
C24 C200 C202 109.7(3) . .
C213 C210 C26 110.2(2) . .
C213 C210 C212 110.0(3) . .
C26 C210 C212 111.2(2) . .
C213 C210 C211 107.5(2) . .
C26 C210 C211 111.0(2) . .
C212 C210 C211 106.8(3) . .
C304 C300 C305 83.3(12) . .
C302 C300 C301 133.7(7) . .
C304 C300 C34 128.1(8) . .
C305 C300 C34 119.7(5) . .
C302 C300 C34 111.7(3) . .
C301 C300 C34 107.0(5) . .
C304 C300 C306 119.7(12) . .
C305 C300 C306 96.8(11) . .
C34 C300 C306 104.0(4) . .
C302 C300 C303 93.2(6) . .
C301 C300 C303 101.6(7) . .
C34 C300 C303 103.8(3) . .
C313 C310 C312 107.9(2) . .
C313 C310 C311 109.0(3) . .
C312 C310 C311 107.4(2) . .
C313 C310 C36 109.6(2) . .
C312 C310 C36 111.1(2) . .
C311 C310 C36 111.7(2) . .
C4 O7 C1 103.1(3) . .
O7 C1 C2 105.8(3) . .
C3 C2 C1 102.5(4) . .
C4 C3 C2 104.7(4) . .
O7 C4 C3 107.3(4) . .
C72 C71 C72 121.1(8) . 2
C71 C72 C71 114.7(8) . 3
C82 C81 O81 90.4(21) . .
C81 C82 C82 112.5(14) . 2_665
C81 C82 O81 51.5(14) . .
C82 C82 O81 62.4(10) 2_665 .
C81 O81 C81 121.5(39) 2_665 .
C81 O81 O81 68.7(36) 2_665 2_665
C81 O81 O81 92.8(16) . 2_665
C81 O81 O81 118.3(26) 2_665 3_565
C81 O81 O81 38.7(14) . 3_565
O81 O81 O81 60.005(13) 2_665 3_565
C81 O81 C82 84.3(28) 2_665 .
C81 O81 C82 38.0(14) . .
O81 O81 C82 86.1(10) 2_665 .
O81 O81 C82 61.3(11) 3_565 .
C91 C91 C91 96.6(46) 15_556 14_456
C92 C92 C91 117.8(13) 3_565 2_665
C92 C92 C92 90.00(2) 3_565 15_556
C91 C92 C92 28.6(26) 2_665 15_556
C92 C92 C92 74.1(13) 3_565 14_456
C91 C92 C92 48.2(35) 2_665 14_456
C92 C92 C92 31.8(25) 15_556 14_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti O5 1.762(5) .
Ti O1 1.783(3) .
Ti O 1.810(2) .
Ti O6 1.834(4) .
Ti O2 1.855(2) .
Ti O3 1.865(2) .
Ti O4 1.909(5) .
Ti N 2.364(2) .
N C50 1.436(6) .
N C10 1.460(4) .
N C20 1.484(4) .
N C40 1.512(6) .
N C30 1.513(4) .
N C60 1.518(6) .
O1 C11 1.361(5) .
C10 C12 1.505(5) .
C11 C12 1.397(5) .
C11 C16 1.440(4) .
C12 C13 1.394(5) .
C13 C14 1.417(4) .
C14 C15 1.378(4) .
C14 C43 1.462(7) .
C14 C100 1.533(4) .
C15 C16 1.393(5) .
C16 C41 1.403(7) .
C16 C110 1.542(4) .
O2 C21 1.364(4) .
C20 C22 1.506(4) .
C21 C26 1.390(4) .
C21 C22 1.397(5) .
C22 C23 1.393(5) .
C23 C24 1.379(4) .
C24 C25 1.379(4) .
C24 C53 1.490(7) .
C24 C200 1.532(3) .
C25 C26 1.396(4) .
C26 C51 1.529(7) .
C26 C210 1.533(4) .
O3 C31 1.363(4) .
C30 C32 1.502(5) .
C31 C32 1.396(5) .
C31 C36 1.449(4) .
C32 C33 1.399(5) .
C33 C34 1.416(4) .
C34 C35 1.387(4) .
C34 C63 1.412(8) .
C34 C300 1.520(4) .
C35 C36 1.387(4) .
C36 C61 1.431(7) .
C36 C310 1.534(4) .
O4 C41 1.346(9) .
C40 C42 1.495(8) .
C41 C42 1.395(9) .
C42 C43 1.386(10) .
O5 C51 1.355(8) .
C50 C52 1.499(9) .
C51 C52 1.397(9) .
C52 C53 1.385(9) .
O6 C61 1.362(8) .
C60 C62 1.492(9) .
C61 C62 1.401(9) .
C62 C63 1.371(9) .
C100 C102 1.512(5) .
C100 C103 1.529(4) .
C100 C101 1.540(4) .
C110 C113 1.523(5) .
C110 C112 1.537(5) .
C110 C111 1.544(5) .
C200 C201 1.474(5) .
C200 C203 1.484(5) .
C200 C202 1.563(5) .
C210 C213 1.525(4) .
C210 C212 1.534(4) .
C210 C211 1.539(4) .
C300 C304 1.21(2) .
C300 C305 1.280(11) .
C300 C302 1.472(7) .
C300 C301 1.508(12) .
C300 C306 1.743(12) .
C300 C303 1.809(9) .
C310 C313 1.526(4) .
C310 C312 1.527(4) .
C310 C311 1.532(4) .
O7 C4 1.386(6) .
O7 C1 1.410(7) .
C1 C2 1.506(7) .
C2 C3 1.485(6) .
C3 C4 1.482(6) .
C71 C72 1.324(9) .
C71 C72 1.415(9) 2
C72 C71 1.415(9) 3
C81 C82 1.19(2) .
C81 O81 1.51(4) .
C82 C82 1.46(3) 2_665
C82 O81 1.93(5) .
O81 C81 1.01(3) 2_665
O81 O81 1.54(5) 2_665
O81 O81 1.54(5) 3_565
C91 C91 1.48(4) 15_556
C91 C91 1.48(4) 14_456
C92 C92 1.11(7) 3_565
C92 C91 1.54(7) 2_665
C92 C92 2.03(9) 15_556
C92 C92 2.03(9) 14_456
