#------------------------------------------------------------------------------
#$Date: 2019-11-05 14:15:47 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701735.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_7701735
loop_
_publ_author_name
'Fan, Xi'
'Fu, Hao'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Pyrazole-thermal synthesis: a new approach towards N-rich titanium-oxo
 clusters with photochromic behaviors.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8049
_journal_page_last               8052
_journal_paper_doi               10.1039/c9dt01628g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C24 H30 N4 O7 Ti2, C3 H4 N2'
_chemical_formula_sum            'C26 H34 N7 O7 Ti2'
_chemical_formula_weight         652.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-06 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.117(4)
_cell_angle_beta                 96.655(8)
_cell_angle_gamma                98.380(5)
_cell_formula_units_Z            2
_cell_length_a                   11.235(5)
_cell_length_b                   11.733(5)
_cell_length_c                   12.526(6)
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      3.3521
_cell_volume                     1585.2(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12496
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         3.352
_exptl_absorpt_coefficient_mu    0.556
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       Prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1370P)²+0.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5454
_reflns_number_total             6842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01628g2.cif
_cod_data_source_block           PTC-195
_cod_original_cell_volume        1585.3(12)
_cod_database_code               7701735
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00E-H00Z
 2 with sigma of 0.02
 H00F-H00Z
 2 with sigma of 0.02
3.a :
 N00Y(N010,C4,C5,C6)
3.b Ternary CH refined with riding coordinates:
 C00Z(H00Z), C012(H012)
3.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00B(H00B), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), N00Y(H00Y), C4(H4), C5(H5),
 C6(H6)
3.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00E), C00X(H00F,H00G,H00O), C011(H01A,H01B,H01C), C013(H01D,
 H01E,H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ti01 Ti 0.44223(4) 0.39084(3) 0.54324(3) 0.04165(16) Uani 1 1 d .
Ti02 Ti 0.64037(4) 0.37616(4) 0.32739(3) 0.04675(17) Uani 1 1 d .
O003 O 0.54636(15) 0.42876(14) 0.43472(12) 0.0413(3) Uani 1 1 d .
O004 O 0.29892(16) 0.36530(15) 0.41515(13) 0.0505(4) Uani 1 1 d .
O005 O 0.67598(17) 0.55974(15) 0.35139(14) 0.0493(4) Uani 1 1 d .
O006 O 0.56060(17) 0.37706(16) 0.64404(14) 0.0546(4) Uani 1 1 d .
O007 O 0.3844(2) 0.22562(16) 0.52040(17) 0.0618(5) Uani 1 1 d .
O008 O 0.74782(19) 0.40101(19) 0.22171(15) 0.0638(5) Uani 1 1 d .
N009 N 0.7948(2) 0.3790(2) 0.44792(18) 0.0552(5) Uani 1 1 d .
N00A N 0.3753(2) 0.3646(2) 0.21101(17) 0.0604(6) Uani 1 1 d .
H00A H 0.349784 0.368479 0.273532 0.073 Uiso 1 1 calc R
N00B N 0.8316(2) 0.4574(2) 0.54364(18) 0.0583(5) Uani 1 1 d .
H00B H 0.795419 0.515007 0.566964 0.070 Uiso 1 1 calc R
O00C O 0.6115(2) 0.22129(17) 0.30068(17) 0.0669(5) Uani 1 1 d .
N00D N 0.4936(2) 0.3757(2) 0.19829(16) 0.0561(5) Uani 1 1 d .
C00E C 0.2314(2) 0.2549(2) 0.3939(2) 0.0579(7) Uani 1 1 d .
C00F C 0.7484(2) 0.6022(3) 0.2828(2) 0.0546(6) Uani 1 1 d .
C00G C 0.2792(3) 0.1778(2) 0.4518(3) 0.0648(7) Uani 1 1 d .
C00H C 0.7826(3) 0.7181(3) 0.2787(2) 0.0689(8) Uani 1 1 d .
H00H H 0.752561 0.776775 0.323439 0.083 Uiso 1 1 calc R
C00I C 0.8752(3) 0.3042(3) 0.4438(3) 0.0745(8) Uani 1 1 d .
H00I H 0.872375 0.240150 0.386185 0.089 Uiso 1 1 calc R
C00J C 0.4933(3) 0.3650(3) 0.0904(2) 0.0751(9) Uani 1 1 d .
H00J H 0.562845 0.370004 0.056600 0.090 Uiso 1 1 calc R
C00K C 0.3024(3) 0.3469(3) 0.1154(2) 0.0793(9) Uani 1 1 d .
H00K H 0.217968 0.337388 0.105252 0.095 Uiso 1 1 calc R
C00L C 0.8619(3) 0.7477(4) 0.2078(3) 0.0890(12) Uani 1 1 d .
H00L H 0.886304 0.826284 0.205467 0.107 Uiso 1 1 calc R
C00M C 0.8676(3) 0.5431(4) 0.1403(3) 0.0820(10) Uani 1 1 d .
H00M H 0.894777 0.484737 0.092594 0.098 Uiso 1 1 calc R
C00N C 0.9308(3) 0.4343(3) 0.5975(3) 0.0775(9) Uani 1 1 d .
H00N H 0.972682 0.477207 0.665048 0.093 Uiso 1 1 calc R
C00O C 0.7887(3) 0.5121(3) 0.2124(2) 0.0623(7) Uani 1 1 d .
C00P C 0.1263(3) 0.2164(3) 0.3192(3) 0.0746(9) Uani 1 1 d .
H00P H 0.095012 0.266612 0.278538 0.090 Uiso 1 1 calc R
C00Q C 0.9609(3) 0.3345(4) 0.5347(3) 0.0860(11) Uani 1 1 d .
H00Q H 1.025663 0.296621 0.551352 0.103 Uiso 1 1 calc R
C00R C 0.9049(3) 0.6591(5) 0.1401(3) 0.0952(13) Uani 1 1 d .
H00R H 0.959870 0.679219 0.093913 0.114 Uiso 1 1 calc R
C00S C 0.0680(4) 0.1000(4) 0.3063(4) 0.1008(14) Uani 1 1 d .
H00S H -0.002155 0.072186 0.255190 0.121 Uiso 1 1 calc R
C00T C 0.3752(4) 0.3455(4) 0.0351(3) 0.0926(12) Uani 1 1 d .
H00T H 0.350868 0.333860 -0.040243 0.111 Uiso 1 1 calc R
C00U C 0.2201(4) 0.0640(3) 0.4385(4) 0.1005(13) Uani 1 1 d .
H00U H 0.252778 0.012919 0.477293 0.121 Uiso 1 1 calc R
C00V C 0.1122(5) 0.0256(4) 0.3676(5) 0.1143(15) Uani 1 1 d .
H00V H 0.069519 -0.050070 0.361201 0.137 Uiso 1 1 calc R
C00W C 0.6755(6) 0.2256(5) 0.6586(5) 0.137(2) Uani 1 1 d .
H00C H 0.703697 0.251789 0.596424 0.206 Uiso 1 1 calc GR
H00D H 0.625274 0.149243 0.634323 0.206 Uiso 1 1 calc GR
H00E H 0.744079 0.220813 0.709938 0.206 Uiso 1 1 calc DGR
C00X C 0.5718(6) 0.3183(5) 0.8142(3) 0.135(2) Uani 1 1 d .
H00F H 0.635142 0.304358 0.865992 0.203 Uiso 1 1 calc DGR
H00G H 0.499079 0.262752 0.811093 0.203 Uiso 1 1 calc GR
H00O H 0.556185 0.396989 0.837091 0.203 Uiso 1 1 calc GR
N00Y N 0.8305(5) 0.2213(4) 0.0810(3) 0.1390(18) Uani 1 1 d .
H00Y H 0.800114 0.271702 0.124326 0.167 Uiso 1 1 calc R
N010 N 0.9435(4) 0.2236(4) 0.0744(4) 0.184(3) Uani 1 1 d G
C4 C 0.9534(6) 0.1346(5) 0.0011(5) 0.225(6) Uani 1 1 d G
H4 H 1.025709 0.114976 -0.020316 0.270 Uiso 1 1 calc R
C5 C 0.8465(7) 0.0771(6) -0.0377(5) 0.246(6) Uani 1 1 d G
H5 H 0.827371 0.008459 -0.092224 0.295 Uiso 1 1 calc R
C6 C 0.7705(5) 0.1307(6) 0.0117(6) 0.226(5) Uani 1 1 d G
H6 H 0.686409 0.107790 -0.000548 0.271 Uiso 1 1 calc R
C00Z C 0.6086(6) 0.3049(5) 0.7092(3) 0.137(2) Uani 1 1 d .
H00Z H 0.681954 0.364263 0.737408 0.165 Uiso 1 1 calc DR
C011 C 0.6556(8) 0.0295(5) 0.2741(10) 0.251(5) Uani 1 1 d .
H01A H 0.731179 0.078269 0.271380 0.376 Uiso 1 1 calc GR
H01B H 0.633949 -0.030603 0.207907 0.376 Uiso 1 1 calc GR
H01C H 0.664373 -0.006679 0.336427 0.376 Uiso 1 1 calc GR
C012 C 0.5626(6) 0.1001(4) 0.2839(6) 0.141(2) Uani 1 1 d .
H012 H 0.538143 0.092686 0.355134 0.169 Uiso 1 1 calc R
C013 C 0.4531(6) 0.0650(5) 0.2117(7) 0.168(3) Uani 1 1 d .
H01D H 0.394075 0.110435 0.238510 0.252 Uiso 1 1 calc GR
H01E H 0.423816 -0.017163 0.206924 0.252 Uiso 1 1 calc GR
H01F H 0.466006 0.077618 0.140164 0.252 Uiso 1 1 calc GR
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
Ti01 Ti01 Ti02 71.02(3) 2_666 2_666
O003 Ti01 Ti01 37.75(5) 2_666 2_666
O003 Ti01 Ti01 40.00(5) . 2_666
O003 Ti01 Ti02 111.01(5) . 2_666
O003 Ti01 Ti02 33.28(5) 2_666 2_666
O003 Ti01 O003 77.75(7) . 2_666
O003 Ti01 O004 90.47(7) 2_666 .
O003 Ti01 O004 85.20(8) . .
O003 Ti01 O005 149.22(8) . 2_666
O004 Ti01 Ti01 87.31(6) . 2_666
O004 Ti01 Ti02 92.18(5) . 2_666
O005 Ti01 Ti01 109.85(6) 2_666 2_666
O005 Ti01 Ti02 39.40(5) 2_666 2_666
O005 Ti01 O003 72.43(7) 2_666 2_666
O005 Ti01 O004 87.57(8) 2_666 .
O006 Ti01 Ti01 102.48(7) . 2_666
O006 Ti01 Ti02 99.19(6) . 2_666
O006 Ti01 O003 102.60(8) . 2_666
O006 Ti01 O003 96.65(8) . .
O006 Ti01 O004 166.90(8) . .
O006 Ti01 O005 97.08(9) . 2_666
O006 Ti01 O007 89.14(9) . .
O007 Ti01 Ti01 150.17(7) . 2_666
O007 Ti01 Ti02 134.72(7) . 2_666
O007 Ti01 O003 112.06(8) . .
O007 Ti01 O003 163.98(8) . 2_666
O007 Ti01 O004 78.20(8) . .
O007 Ti01 O005 95.57(9) . 2_666
O003 Ti02 Ti01 37.23(5) . 2_666
O003 Ti02 O005 75.37(7) . .
O003 Ti02 O008 152.79(9) . .
O003 Ti02 N009 92.94(8) . .
O003 Ti02 N00D 90.50(9) . .
O005 Ti02 Ti01 38.41(5) . 2_666
O005 Ti02 N009 91.08(8) . .
O005 Ti02 N00D 87.91(8) . .
O008 Ti02 Ti01 115.56(7) . 2_666
O008 Ti02 O005 77.52(8) . .
O008 Ti02 N009 89.93(10) . .
O008 Ti02 N00D 86.12(9) . .
N009 Ti02 Ti01 96.03(7) . 2_666
N009 Ti02 N00D 176.05(9) . .
O00C Ti02 Ti01 143.73(8) . 2_666
O00C Ti02 O003 106.94(9) . .
O00C Ti02 O005 177.29(8) . .
O00C Ti02 O008 100.09(10) . .
O00C Ti02 N009 90.20(10) . .
O00C Ti02 N00D 90.65(10) . .
N00D Ti02 Ti01 85.55(6) . 2_666
Ti01 O003 Ti01 102.25(7) . 2_666
Ti02 O003 Ti01 148.22(9) . .
Ti02 O003 Ti01 109.49(8) . 2_666
C00E O004 Ti01 112.66(17) . .
Ti01 O005 Ti02 102.19(7) 2_666 .
C00F O005 Ti01 141.69(17) . 2_666
C00F O005 Ti02 114.82(16) . .
C00Z O006 Ti01 147.0(3) . .
C00G O007 Ti01 119.12(18) . .
C00O O008 Ti02 119.13(17) . .
N00B N009 Ti02 126.84(17) . .
N00B N009 C00I 105.2(2) . .
C00I N009 Ti02 128.0(2) . .
N00D N00A H00A 123.9 . .
C00K N00A H00A 123.9 . .
C00K N00A N00D 112.1(2) . .
N009 N00B H00B 124.4 . .
C00N N00B N009 111.2(3) . .
C00N N00B H00B 124.4 . .
C012 O00C Ti02 167.5(3) . .
N00A N00D Ti02 124.19(16) . .
C00J N00D Ti02 130.1(2) . .
C00J N00D N00A 104.7(2) . .
O004 C00E C00G 114.5(2) . .
O004 C00E C00P 125.2(3) . .
C00P C00E C00G 120.3(3) . .
O005 C00F C00H 126.8(3) . .
O005 C00F C00O 112.4(2) . .
C00H C00F C00O 120.9(3) . .
O007 C00G C00E 114.5(2) . .
O007 C00G C00U 124.9(3) . .
C00U C00G C00E 120.6(3) . .
C00F C00H H00H 120.1 . .
C00F C00H C00L 119.9(3) . .
C00L C00H H00H 120.1 . .
N009 C00I H00I 124.4 . .
N009 C00I C00Q 111.1(3) . .
C00Q C00I H00I 124.4 . .
N00D C00J H00J 124.6 . .
N00D C00J C00T 110.9(3) . .
C00T C00J H00J 124.6 . .
N00A C00K H00K 126.5 . .
N00A C00K C00T 107.1(3) . .
C00T C00K H00K 126.5 . .
C00H C00L H00L 120.2 . .
C00H C00L C00R 119.6(3) . .
C00R C00L H00L 120.2 . .
C00O C00M H00M 120.0 . .
C00R C00M H00M 120.0 . .
C00R C00M C00O 120.0(4) . .
N00B C00N H00N 126.3 . .
N00B C00N C00Q 107.5(3) . .
C00Q C00N H00N 126.2 . .
O008 C00O C00F 116.1(2) . .
O008 C00O C00M 125.3(3) . .
C00M C00O C00F 118.6(3) . .
C00E C00P H00P 120.9 . .
C00E C00P C00S 118.2(4) . .
C00S C00P H00P 120.9 . .
C00I C00Q C00N 104.9(3) . .
C00I C00Q H00Q 127.5 . .
C00N C00Q H00Q 127.5 . .
C00L C00R H00R 119.5 . .
C00M C00R C00L 121.0(3) . .
C00M C00R H00R 119.5 . .
C00P C00S H00S 119.3 . .
C00V C00S C00P 121.4(4) . .
C00V C00S H00S 119.3 . .
C00J C00T H00T 127.4 . .
C00K C00T C00J 105.2(3) . .
C00K C00T H00T 127.4 . .
C00G C00U H00U 120.1 . .
C00G C00U C00V 119.8(4) . .
C00V C00U H00U 120.1 . .
C00S C00V C00U 119.6(4) . .
C00S C00V H00V 120.2 . .
C00U C00V H00V 120.2 . .
H00C C00W H00D 109.5 . .
H00C C00W H00E 109.5 . .
H00D C00W H00E 109.5 . .
C00Z C00W H00C 109.5 . .
C00Z C00W H00D 109.5 . .
C00Z C00W H00E 109.5 . .
H00F C00X H00G 109.5 . .
H00F C00X H00O 109.5 . .
H00G C00X H00O 109.5 . .
C00Z C00X H00F 109.5 . .
C00Z C00X H00G 109.5 . .
C00Z C00X H00O 109.5 . .
N010 N00Y H00Y 126.0 . .
N010 N00Y C6 108.0 . .
C6 N00Y H00Y 126.0 . .
N00Y N010 C4 108.0 . .
N010 C4 H4 126.0 . .
C5 C4 N010 108.0 . .
C5 C4 H4 126.0 . .
C4 C5 H5 126.0 . .
C4 C5 C6 108.0 . .
C6 C5 H5 126.0 . .
N00Y C6 C5 108.0 . .
N00Y C6 H6 126.0 . .
C5 C6 H6 126.0 . .
O006 C00Z H00Z 91.6 . .
C00W C00Z O006 116.0(3) . .
C00W C00Z C00X 129.9(4) . .
C00W C00Z H00Z 91.6 . .
C00X C00Z O006 113.9(3) . .
C00X C00Z H00Z 91.6 . .
H01A C011 H01B 109.5 . .
H01A C011 H01C 109.5 . .
H01B C011 H01C 109.5 . .
C012 C011 H01A 109.5 . .
C012 C011 H01B 109.5 . .
C012 C011 H01C 109.5 . .
O00C C012 C011 111.3(5) . .
O00C C012 H012 103.1 . .
C011 C012 H012 103.1 . .
C013 C012 O00C 114.2(5) . .
C013 C012 C011 119.5(6) . .
C013 C012 H012 103.1 . .
C012 C013 H01D 109.5 . .
C012 C013 H01E 109.5 . .
C012 C013 H01F 109.5 . .
H01D C013 H01E 109.5 . .
H01D C013 H01F 109.5 . .
H01E C013 H01F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti01 O003 1.9659(17) .
Ti01 O003 2.0641(19) 2_666
Ti01 O004 2.0813(19) .
Ti01 O005 2.0441(19) 2_666
Ti01 O006 1.7724(18) .
Ti01 O007 1.907(2) .
Ti02 O003 1.8718(17) .
Ti02 O005 2.088(2) .
Ti02 O008 1.926(2) .
Ti02 N009 2.156(2) .
Ti02 O00C 1.757(2) .
Ti02 N00D 2.170(2) .
O004 C00E 1.363(3) .
O005 C00F 1.363(3) .
O006 C00Z 1.404(4) .
O007 C00G 1.355(4) .
O008 C00O 1.349(4) .
N009 N00B 1.343(3) .
N009 C00I 1.347(4) .
N00A H00A 0.8600 .
N00A N00D 1.348(3) .
N00A C00K 1.332(4) .
N00B H00B 0.8600 .
N00B C00N 1.325(4) .
O00C C012 1.414(5) .
N00D C00J 1.333(3) .
C00E C00G 1.391(4) .
C00E C00P 1.378(4) .
C00F C00H 1.371(4) .
C00F C00O 1.404(4) .
C00G C00U 1.372(4) .
C00H H00H 0.9300 .
C00H C00L 1.383(4) .
C00I H00I 0.9300 .
C00I C00Q 1.357(5) .
C00J H00J 0.9300 .
C00J C00T 1.389(5) .
C00K H00K 0.9300 .
C00K C00T 1.367(5) .
C00L H00L 0.9300 .
C00L C00R 1.391(6) .
C00M H00M 0.9300 .
C00M C00O 1.397(4) .
C00M C00R 1.365(6) .
C00N H00N 0.9300 .
C00N C00Q 1.388(5) .
C00P H00P 0.9300 .
C00P C00S 1.396(5) .
C00Q H00Q 0.9300 .
C00R H00R 0.9300 .
C00S H00S 0.9300 .
C00S C00V 1.377(7) .
C00T H00T 0.9300 .
C00U H00U 0.9300 .
C00U C00V 1.378(6) .
C00V H00V 0.9300 .
C00W H00C 0.9600 .
C00W H00D 0.9600 .
C00W H00E 0.9600 .
C00W C00Z 1.386(5) .
C00X H00F 0.9600 .
C00X H00G 0.9600 .
C00X H00O 0.9600 .
C00X C00Z 1.412(5) .
N00Y H00Y 0.8600 .
N00Y N010 1.279(3) .
N00Y C6 1.279(3) .
N010 C4 1.279(3) .
C4 H4 0.9300 .
C4 C5 1.279(3) .
C5 H5 0.9300 .
C5 C6 1.279(3) .
C6 H6 0.9300 .
C00Z H00Z 0.9800 .
C011 H01A 0.9600 .
C011 H01B 0.9600 .
C011 H01C 0.9600 .
C011 C012 1.427(8) .
C012 H012 0.9800 .
C012 C013 1.397(8) .
C013 H01D 0.9600 .
C013 H01E 0.9600 .
C013 H01F 0.9600 .
