#------------------------------------------------------------------------------
#$Date: 2017-06-27 03:56:18 +0300 (Tue, 27 Jun 2017) $
#$Revision: 198146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/03/7120344.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_7120344
loop_
_publ_author_name
'Narayanam, Nagaraju'
'Fang, Wei-Hui'
'Chintakrinda, Kalpana'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Deep Eutectic-Solvothermal Synthesis of Titanium-Oxo Clusters Protected
 by π-Conjugate Chromophores
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04388K
_journal_year                    2017
_chemical_formula_sum            'C150 H114 Cl2 N12 O24 P2 Ti6'
_chemical_formula_weight         2888.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.508(2)
_cell_angle_beta                 101.316(2)
_cell_angle_gamma                103.043(2)
_cell_formula_units_Z            1
_cell_length_a                   14.8885(4)
_cell_length_b                   15.2403(4)
_cell_length_c                   15.9842(3)
_cell_measurement_reflns_used    11314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1550
_cell_measurement_theta_min      3.8590
_cell_volume                     3443.46(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23460
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.166
_diffrn_reflns_theta_min         3.892
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.024
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.362
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3126
_refine_ls_wR_factor_ref         0.3403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10845
_reflns_number_total             12845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04388k2.cif
_cod_data_source_block           PTC-62
_cod_database_code               7120344
_shelx_shelxl_version_number     2014/7
_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.
;
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
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti0A Ti 0.44634(5) 0.03680(5) 0.17771(4) 0.0331(2) Uani 1 1 d . . . .
O3AA O 0.3577(2) -0.0399(2) 0.0953(2) 0.0388(7) Uani 1 1 d . . . .
Ti2 Ti 0.44238(5) -0.20792(5) -0.06305(5) 0.0339(2) Uani 1 1 d . . . .
Ti3 Ti 0.28258(5) -0.08680(5) -0.00918(5) 0.0336(2) Uani 1 1 d . . . .
O2AA O 0.3391(2) -0.1656(2) -0.0561(2) 0.0405(7) Uani 1 1 d . . . .
P4AA P 0.40793(7) 0.07497(7) -0.10881(6) 0.0328(3) Uani 1 1 d . . . .
O0AA O 0.5535(2) -0.0168(2) 0.16627(19) 0.0389(7) Uani 1 1 d . . . .
O1AA O 0.4927(2) 0.1354(2) 0.1260(2) 0.0420(7) Uani 1 1 d . . . .
O7 O 0.3817(3) -0.2992(2) -0.1555(2) 0.0446(7) Uani 1 1 d . . . .
O8 O 0.5129(2) -0.1432(2) 0.0478(2) 0.0424(7) Uani 1 1 d . . . .
O5AA O 0.3626(2) 0.0882(2) 0.2256(2) 0.0444(7) Uani 1 1 d . . . .
O4AA O 0.1970(3) -0.1748(3) 0.0306(3) 0.0551(9) Uani 1 1 d . . . .
N11 N 0.1802(3) -0.1060(3) -0.1384(3) 0.0437(9) Uani 1 1 d . . . .
N12 N 0.1793(3) -0.0001(3) 0.0000(3) 0.0432(9) Uani 1 1 d . . . .
N13 N 0.5518(3) 0.0937(3) 0.3029(2) 0.0372(8) Uani 1 1 d . . . .
N0AA N 0.5573(3) -0.2850(3) -0.0407(3) 0.0452(9) Uani 1 1 d . . . .
C0AA C 0.5585(3) 0.0367(3) 0.3642(3) 0.0372(9) Uani 1 1 d . . . .
N16 N 0.4051(3) -0.3140(3) 0.0280(3) 0.0433(9) Uani 1 1 d . . . .
N17 N 0.4288(3) -0.0674(3) 0.2706(2) 0.0400(8) Uani 1 1 d . . . .
C3AA C 0.3442(3) 0.1406(3) 0.2873(3) 0.0411(9) Uani 1 1 d . . . .
C7AA C 0.3433(4) 0.1409(3) -0.1757(3) 0.0473(11) Uani 1 1 d . . . .
C1AA C 0.3073(3) -0.3662(3) -0.1930(3) 0.0425(10) Uani 1 1 d . . . .
C21 C 0.4927(3) -0.0495(3) 0.3470(3) 0.0395(9) Uani 1 1 d . . . .
C22 C 0.6270(4) 0.0583(4) 0.4417(3) 0.0462(10) Uani 1 1 d . . . .
C23 C 0.6804(4) 0.2028(4) 0.3928(3) 0.0494(11) Uani 1 1 d . . . .
H23 H 0.7203 0.2606 0.4011 0.059 Uiso 1 1 calc R U . .
C24 C 0.6883(4) 0.1451(4) 0.4548(3) 0.0529(12) Uani 1 1 d . . . .
H24 H 0.7341 0.1633 0.5053 0.063 Uiso 1 1 calc R U . .
C25 C 0.1190(3) 0.0053(3) -0.0735(3) 0.0442(10) Uani 1 1 d . . . .
C26 C 0.4635(4) -0.4216(4) 0.1172(4) 0.0571(13) Uani 1 1 d . . . .
C27 C 0.4977(4) -0.1127(3) 0.4072(3) 0.0466(11) Uani 1 1 d . . . .
C28 C 0.5524(4) -0.3460(3) 0.0177(3) 0.0481(11) Uani 1 1 d . . . .
C29 C 0.4718(4) -0.3604(3) 0.0548(3) 0.0459(10) Uani 1 1 d . . . .
C9AA C 0.0596(4) -0.0474(4) -0.2274(3) 0.0521(12) Uani 1 1 d . . . .
C31 C 0.4018(4) 0.2282(4) 0.3151(4) 0.0533(12) Uani 1 1 d . . . .
H31 H 0.4518 0.2510 0.2894 0.064 Uiso 1 1 calc R U . .
C32 C 0.1842(4) -0.1559(4) -0.2078(3) 0.0499(11) Uani 1 1 d . . . .
H32 H 0.2265 -0.1928 -0.2022 0.060 Uiso 1 1 calc R U . .
C33 C 0.1245(3) -0.2427(3) 0.0346(4) 0.0484(11) Uani 1 1 d . . . .
C34 C 0.4321(5) -0.1975(4) 0.3874(4) 0.0562(13) Uani 1 1 d . . . .
H34 H 0.4329 -0.2415 0.4251 0.067 Uiso 1 1 calc R U . .
C35 C 0.1191(3) -0.0512(3) -0.1483(3) 0.0447(10) Uani 1 1 d . . . .
C36 C 0.3086(4) -0.4147(3) -0.2697(4) 0.0530(12) Uani 1 1 d . . . .
H36 H 0.3607 -0.3996 -0.2947 0.064 Uiso 1 1 calc R U . .
C37 C 0.3298(4) -0.3262(3) 0.0626(3) 0.0479(11) Uani 1 1 d . . . .
H37 H 0.2848 -0.2938 0.0447 0.057 Uiso 1 1 calc R U . .
C38 C 0.2685(4) 0.1100(4) 0.3243(3) 0.0492(11) Uani 1 1 d . . . .
H38 H 0.2290 0.0526 0.3061 0.059 Uiso 1 1 calc R U . .
C40 C 0.0655(4) -0.1014(5) -0.3001(4) 0.0605(14) Uani 1 1 d . . . .
H40 H 0.0282 -0.1000 -0.3537 0.073 Uiso 1 1 calc R U . .
C41 C 0.6297(4) -0.0060(4) 0.5022(3) 0.0535(12) Uani 1 1 d . . . .
H41 H 0.6741 0.0091 0.5538 0.064 Uiso 1 1 calc R U . .
C42 C 0.2288(4) -0.3881(4) -0.1566(4) 0.0565(13) Uani 1 1 d . . . .
H42 H 0.2273 -0.3551 -0.1062 0.068 Uiso 1 1 calc R U . .
C43 C 0.6323(4) -0.2701(4) -0.0760(4) 0.0567(13) Uani 1 1 d . . . .
H43 H 0.6374 -0.2273 -0.1150 0.068 Uiso 1 1 calc R U . .
C44 C -0.0014(4) 0.0685(5) -0.1622(4) 0.0646(15) Uani 1 1 d . . . .
H44 H -0.0399 0.1090 -0.1675 0.078 Uiso 1 1 calc R U . .
C45 C 0.0685(4) -0.2932(4) -0.0403(5) 0.0636(15) Uani 1 1 d . . . .
H45 H 0.0810 -0.2794 -0.0934 0.076 Uiso 1 1 calc R U . .
C46 C 0.3671(4) -0.1481(4) 0.2539(3) 0.0514(12) Uani 1 1 d . . . .
H46 H 0.3227 -0.1605 0.2023 0.062 Uiso 1 1 calc R U . .
C47 C 0.6119(3) 0.1740(3) 0.3170(3) 0.0417(9) Uani 1 1 d . . . .
H47 H 0.6084 0.2131 0.2746 0.050 Uiso 1 1 calc R U . .
C48 C 0.0628(4) 0.1199(5) -0.0037(5) 0.0669(16) Uani 1 1 d . . . .
H48 H 0.0251 0.1610 -0.0043 0.080 Uiso 1 1 calc R U . .
C50 C 0.5690(4) -0.0886(4) 0.4860(3) 0.0528(12) Uani 1 1 d . . . .
H50 H 0.5730 -0.1303 0.5259 0.063 Uiso 1 1 calc R U . .
C51 C -0.0021(4) 0.0141(5) -0.2306(4) 0.0601(14) Uani 1 1 d . . . .
H51 H -0.0434 0.0155 -0.2821 0.072 Uiso 1 1 calc R U . .
C52 C 0.1276(5) -0.1562(5) -0.2898(4) 0.0613(14) Uani 1 1 d . . . .
H52 H 0.1323 -0.1932 -0.3364 0.074 Uiso 1 1 calc R U . .
C53 C 0.1227(4) 0.1124(4) 0.0708(4) 0.0594(14) Uani 1 1 d . . . .
H53 H 0.1246 0.1470 0.1214 0.071 Uiso 1 1 calc R U . .
C54 C 0.6232(4) -0.3922(4) 0.0408(4) 0.0583(14) Uani 1 1 d . . . .
C55 C 0.0585(4) 0.0659(4) -0.0789(4) 0.0557(13) Uani 1 1 d . . . .
C56 C 0.3808(5) -0.4332(4) 0.1514(4) 0.0655(16) Uani 1 1 d . . . .
H56 H 0.3717 -0.4735 0.1921 0.079 Uiso 1 1 calc R U . .
C58 C 0.3149(5) -0.3859(4) 0.1253(4) 0.0617(14) Uani 1 1 d . . . .
H58 H 0.2612 -0.3928 0.1482 0.074 Uiso 1 1 calc R U . .
C59 C 0.3659(5) -0.2139(4) 0.3094(4) 0.0577(13) Uani 1 1 d . . . .
H59 H 0.3212 -0.2690 0.2951 0.069 Uiso 1 1 calc R U . .
C60 C 0.5361(5) -0.4681(4) 0.1424(5) 0.0715(18) Uani 1 1 d . . . .
H60 H 0.5309 -0.5085 0.1835 0.086 Uiso 1 1 calc R U . .
C61 C 0.1060(4) -0.2630(4) 0.1148(4) 0.0598(14) Uani 1 1 d . . . .
H61 H 0.1438 -0.2296 0.1651 0.072 Uiso 1 1 calc R U . .
C62 C 0.3836(5) 0.2810(4) 0.3816(5) 0.0707(18) Uani 1 1 d . . . .
H62 H 0.4225 0.3384 0.4010 0.085 Uiso 1 1 calc R U . .
C63 C 0.2511(5) 0.1656(5) 0.3894(4) 0.0683(17) Uani 1 1 d . . . .
H63 H 0.1989 0.1448 0.4131 0.082 Uiso 1 1 calc R U . .
C64 C 0.2679(4) 0.1677(5) -0.1536(5) 0.0651(16) Uani 1 1 d . . . .
H64 H 0.2477 0.1492 -0.1046 0.078 Uiso 1 1 calc R U . .
C65 C 0.1812(4) 0.0520(4) 0.0706(4) 0.0542(13) Uani 1 1 d . . . .
H65 H 0.2227 0.0484 0.1212 0.065 Uiso 1 1 calc R U . .
C66 C 0.3079(6) 0.2481(5) 0.4185(5) 0.078(2) Uani 1 1 d . . . .
H66 H 0.2963 0.2829 0.4632 0.093 Uiso 1 1 calc R U . .
C67 C 0.3837(9) 0.1824(7) -0.2419(5) 0.101(3) Uani 1 1 d . . . .
H67 H 0.4382 0.1703 -0.2549 0.122 Uiso 1 1 calc R U . .
O68 O 0.2367(5) 0.5655(4) 0.3250(6) 0.115(2) Uani 1 1 d . . . .
C69 C 0.1533(5) -0.4583(6) -0.1948(6) 0.085(2) Uani 1 1 d . . . .
H69 H 0.1005 -0.4722 -0.1708 0.101 Uiso 1 1 calc R U . .
C70 C 0.7000(5) -0.3762(5) 0.0022(5) 0.0727(18) Uani 1 1 d . . . .
H70 H 0.7480 -0.4061 0.0166 0.087 Uiso 1 1 calc R U . .
C71 C 0.1843(6) 0.3270(6) 0.2537(5) 0.0794(19) Uani 1 1 d . . . .
H71 H 0.2164 0.2841 0.2402 0.095 Uiso 1 1 calc R U . .
C72 C 0.2320(5) -0.4854(4) -0.3086(5) 0.0749(19) Uani 1 1 d . . . .
H72 H 0.2323 -0.5166 -0.3604 0.090 Uiso 1 1 calc R U . .
C74 C 0.2553(10) 0.2554(8) -0.2719(7) 0.122(4) Uani 1 1 d . . . .
H74 H 0.2214 0.2874 -0.3087 0.146 Uiso 1 1 calc R U . .
C75 C 0.0305(6) -0.3334(6) 0.1177(6) 0.084(2) Uani 1 1 d . . . .
H75 H 0.0167 -0.3459 0.1707 0.101 Uiso 1 1 calc R U . .
C76 C 0.0909(6) 0.3032(7) 0.2455(6) 0.093(2) Uani 1 1 d . . . .
H76 H 0.0584 0.2431 0.2288 0.111 Uiso 1 1 calc R U . .
C78 C 0.7040(5) -0.3163(5) -0.0568(5) 0.0716(17) Uani 1 1 d . . . .
H78 H 0.7541 -0.3058 -0.0846 0.086 Uiso 1 1 calc R U . .
C83 C 0.6124(5) -0.4534(4) 0.1063(5) 0.076(2) Uani 1 1 d . . . .
H83 H 0.6595 -0.4834 0.1241 0.091 Uiso 1 1 calc R U . .
C84 C 0.3381(14) 0.2419(10) -0.2863(7) 0.153(6) Uani 1 1 d . . . .
H84 H 0.3654 0.2730 -0.3269 0.184 Uiso 1 1 calc R U . .
C86 C 0.2339(6) 0.4162(6) 0.2826(6) 0.091(2) Uani 1 1 d . . . .
H86 H 0.2995 0.4319 0.2927 0.109 Uiso 1 1 calc R U . .
C87 C 0.0420(7) 0.3668(8) 0.2615(7) 0.105(3) Uani 1 1 d . . . .
H87 H -0.0231 0.3494 0.2566 0.126 Uiso 1 1 calc R U . .
C88 C -0.0071(6) -0.3649(5) -0.0353(7) 0.090(2) Uani 1 1 d . . . .
H88 H -0.0457 -0.3989 -0.0849 0.108 Uiso 1 1 calc R U . .
C89 C 0.2216(5) 0.2227(5) -0.2045(6) 0.082(2) Uani 1 1 d . . . .
H89 H 0.1677 0.2367 -0.1919 0.099 Uiso 1 1 calc R U . .
C95 C 0.0904(7) 0.4578(8) 0.2851(6) 0.099(3) Uani 1 1 d . . . .
H95 H 0.0575 0.5016 0.2931 0.119 Uiso 1 1 calc R U . .
C98 C 0.1858(6) 0.4814(6) 0.2963(6) 0.089(2) Uani 1 1 d . . . .
C100 C 0.1560(6) -0.5093(5) -0.2709(7) 0.092(3) Uani 1 1 d . . . .
H100 H 0.1066 -0.5589 -0.2952 0.110 Uiso 1 1 calc R U . .
C104 C -0.0240(6) -0.3849(6) 0.0460(7) 0.095(3) Uani 1 1 d . . . .
H104 H -0.0728 -0.4336 0.0503 0.114 Uiso 1 1 calc R U . .
O7AA O 0.3398(2) 0.0197(2) -0.0621(2) 0.0424(7) Uani 1 1 d . . . .
C6AA C 0.0054(14) 0.7259(13) 0.4147(13) 0.170(6) Uiso 1 1 d . . . .
H6AA H -0.0024 0.7604 0.3689 0.204 Uiso 1 1 calc R U . .
O12 O 0.1257(12) 0.6717(9) 0.3669(11) 0.219(6) Uiso 1 1 d D . . .
C4AA C -0.0464(16) 0.7098(16) 0.4703(14) 0.186(7) Uiso 1 1 d . . . .
H4AA H -0.0728 0.7590 0.4761 0.223 Uiso 1 1 calc R U A 3
Cl1 Cl 0.1654(2) 0.8612(2) 0.32909(18) 0.1101(7) Uiso 1 1 d D . . .
C5 C 0.0939(14) 0.6185(14) 0.4872(12) 0.167(6) Uiso 1 1 d . . . .
H5 H 0.1356 0.5815 0.4861 0.200 Uiso 1 1 calc R U . .
C5AA C 0.0341(16) 0.6180(14) 0.5421(14) 0.185(7) Uiso 1 1 d . . . .
H5AA H 0.0502 0.5969 0.5951 0.222 Uiso 1 1 calc R U B 3
C30B C -0.075(2) 0.656(2) 0.5188(19) 0.250(12) Uiso 1 1 d . . C 3
H30B H -0.1317 0.6402 0.5369 0.301 Uiso 1 1 calc R U C 3
C2AA C 0.0825(15) 0.6758(14) 0.4408(13) 0.166(6) Uiso 1 1 d . . . .
C1 C 0.5365(10) 0.4594(9) 0.5623(9) 0.121(4) Uiso 1 1 d . . . .
C2 C 0.5519(10) 0.5285(9) 0.4384(9) 0.122(4) Uiso 1 1 d . . . .
H2 H 0.5847 0.5480 0.3964 0.147 Uiso 1 1 calc R U . .
C3 C 0.5883(10) 0.4870(9) 0.5036(8) 0.121(4) Uiso 1 1 d . . . .
H3 H 0.6484 0.4771 0.5085 0.145 Uiso 1 1 calc R U . .
O6AA O 0.4383(18) 0.5723(19) 0.3804(15) 0.289(9) Uiso 1 1 d . . . .
H6AB H 0.4676 0.5637 0.3434 0.433 Uiso 1 1 calc R U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
O3AA Ti0A O1AA 106.24(15) . .
O3AA Ti0A O5AA 96.44(15) . .
O1AA Ti0A O5AA 95.93(16) . .
O3AA Ti0A O0AA 97.15(14) . .
O1AA Ti0A O0AA 92.06(15) . .
O5AA Ti0A O0AA 161.64(14) . .
O3AA Ti0A N17 90.02(15) . .
O1AA Ti0A N17 162.99(15) . .
O5AA Ti0A N17 86.97(15) . .
O0AA Ti0A N17 80.74(14) . .
O3AA Ti0A N13 162.08(14) . .
O1AA Ti0A N13 91.22(14) . .
O5AA Ti0A N13 85.46(14) . .
O0AA Ti0A N13 77.85(13) . .
N17 Ti0A N13 72.25(14) . .
Ti0A O3AA Ti3 160.5(2) . .
O1AA Ti2 O2AA 106.69(15) 2_655 .
O1AA Ti2 O7 94.69(15) 2_655 .
O2AA Ti2 O7 96.39(15) . .
O1AA Ti2 O8 95.66(15) 2_655 .
O2AA Ti2 O8 92.54(15) . .
O7 Ti2 O8 163.79(14) . .
O1AA Ti2 N0AA 90.02(16) 2_655 .
O2AA Ti2 N0AA 162.93(15) . .
O7 Ti2 N0AA 85.43(16) . .
O8 Ti2 N0AA 82.14(15) . .
O1AA Ti2 N16 161.26(16) 2_655 .
O2AA Ti2 N16 91.45(15) . .
O7 Ti2 N16 87.74(14) . .
O8 Ti2 N16 78.51(14) . .
N0AA Ti2 N16 71.62(15) . .
O2AA Ti3 O3AA 106.84(14) . .
O2AA Ti3 O4AA 95.69(17) . .
O3AA Ti3 O4AA 96.62(16) . .
O2AA Ti3 O7AA 96.36(14) . .
O3AA Ti3 O7AA 91.09(15) . .
O4AA Ti3 O7AA 163.16(17) . .
O2AA Ti3 N12 158.94(15) . .
O3AA Ti3 N12 93.98(14) . .
O4AA Ti3 N12 84.77(17) . .
O7AA Ti3 N12 79.76(15) . .
O2AA Ti3 N11 87.06(14) . .
O3AA Ti3 N11 163.78(15) . .
O4AA Ti3 N11 90.10(16) . .
O7AA Ti3 N11 78.84(15) . .
N12 Ti3 N11 71.88(14) . .
Ti2 O2AA Ti3 151.3(2) . .
O7AA P4AA O0AA 112.83(18) . 2_655
O7AA P4AA O8 111.99(19) . 2_655
O0AA P4AA O8 111.11(19) 2_655 2_655
O7AA P4AA C7AA 106.9(2) . .
O0AA P4AA C7AA 107.9(2) 2_655 .
O8 P4AA C7AA 105.6(2) 2_655 .
P4AA O0AA Ti0A 145.8(2) 2_655 .
Ti2 O1AA Ti0A 161.8(2) 2_655 .
C1AA O7 Ti2 149.4(3) . .
P4AA O8 Ti2 156.1(2) 2_655 .
C3AA O5AA Ti0A 151.1(3) . .
C33 O4AA Ti3 163.2(4) . .
C32 N11 C35 117.3(4) . .
C32 N11 Ti3 125.4(3) . .
C35 N11 Ti3 116.6(3) . .
C65 N12 C25 118.9(4) . .
C65 N12 Ti3 123.9(3) . .
C25 N12 Ti3 116.8(3) . .
C47 N13 C0AA 118.2(4) . .
C47 N13 Ti0A 125.2(3) . .
C0AA N13 Ti0A 116.4(3) . .
C43 N0AA C28 117.8(4) . .
C43 N0AA Ti2 124.6(3) . .
C28 N0AA Ti2 117.4(3) . .
N13 C0AA C22 123.4(4) . .
N13 C0AA C21 116.8(4) . .
C22 C0AA C21 119.8(4) . .
C37 N16 C29 118.7(4) . .
C37 N16 Ti2 125.1(3) . .
C29 N16 Ti2 115.8(3) . .
C46 N17 C21 117.8(4) . .
C46 N17 Ti0A 125.4(3) . .
C21 N17 Ti0A 116.5(3) . .
O5AA C3AA C38 120.8(4) . .
O5AA C3AA C31 120.4(5) . .
C38 C3AA C31 118.8(5) . .
C64 C7AA C67 118.8(5) . .
C64 C7AA P4AA 121.4(4) . .
C67 C7AA P4AA 118.3(5) . .
O7 C1AA C42 120.7(5) . .
O7 C1AA C36 119.4(5) . .
C42 C1AA C36 119.9(5) . .
N17 C21 C27 123.0(4) . .
N17 C21 C0AA 117.5(4) . .
C27 C21 C0AA 119.6(4) . .
C24 C22 C0AA 116.6(4) . .
C24 C22 C41 123.7(5) . .
C0AA C22 C41 119.7(5) . .
C24 C23 C47 119.4(5) . .
C23 C24 C22 119.7(4) . .
N12 C25 C55 122.6(5) . .
N12 C25 C35 117.5(4) . .
C55 C25 C35 119.9(5) . .
C29 C26 C56 116.5(5) . .
C29 C26 C60 119.8(6) . .
C56 C26 C60 123.8(5) . .
C21 C27 C34 117.8(5) . .
C21 C27 C50 119.3(5) . .
C34 C27 C50 122.9(5) . .
N0AA C28 C54 121.9(5) . .
N0AA C28 C29 116.7(4) . .
C54 C28 C29 121.4(5) . .
N16 C29 C26 122.6(5) . .
N16 C29 C28 118.0(4) . .
C26 C29 C28 119.4(5) . .
C35 C9AA C40 118.1(5) . .
C35 C9AA C51 118.4(5) . .
C40 C9AA C51 123.5(5) . .
C62 C31 C3AA 119.8(6) . .
N11 C32 C52 123.5(5) . .
O4AA C33 C45 120.0(5) . .
O4AA C33 C61 119.4(5) . .
C45 C33 C61 120.6(5) . .
C59 C34 C27 118.3(5) . .
N11 C35 C9AA 123.1(5) . .
N11 C35 C25 116.4(4) . .
C9AA C35 C25 120.4(4) . .
C72 C36 C1AA 119.9(6) . .
N16 C37 C58 123.0(5) . .
C3AA C38 C63 119.9(5) . .
C52 C40 C9AA 118.5(5) . .
C50 C41 C22 121.1(5) . .
C69 C42 C1AA 120.2(7) . .
N0AA C43 C78 122.5(5) . .
C51 C44 C55 121.3(5) . .
C33 C45 C88 119.4(7) . .
N17 C46 C59 123.3(5) . .
N13 C47 C23 122.8(4) . .
C53 C48 C55 119.9(5) . .
C41 C50 C27 120.5(5) . .
C44 C51 C9AA 121.9(5) . .
C40 C52 C32 119.4(5) . .
C48 C53 C65 119.6(5) . .
C70 C54 C28 119.2(5) . .
C70 C54 C83 123.6(6) . .
C28 C54 C83 117.2(6) . .
C48 C55 C25 117.0(5) . .
C48 C55 C44 125.0(5) . .
C25 C55 C44 118.0(5) . .
C58 C56 C26 120.7(5) . .
C56 C58 C37 118.4(6) . .
C46 C59 C34 119.7(5) . .
C83 C60 C26 120.0(5) . .
C75 C61 C33 118.6(7) . .
C66 C62 C31 120.2(6) . .
C66 C63 C38 121.6(6) . .
C7AA C64 C89 120.4(7) . .
N12 C65 C53 122.0(5) . .
C63 C66 C62 119.7(6) . .
C84 C67 C7AA 117.4(9) . .
C42 C69 C100 119.9(7) . .
C78 C70 C54 118.7(5) . .
C76 C71 C86 119.9(8) . .
C100 C72 C36 120.2(7) . .
C89 C74 C84 120.3(7) . .
C104 C75 C61 122.1(7) . .
C71 C76 C87 120.7(9) . .
C70 C78 C43 119.8(6) . .
C60 C83 C54 122.2(5) . .
C74 C84 C67 121.9(10) . .
C98 C86 C71 120.1(8) . .
C76 C87 C95 119.8(9) . .
C45 C88 C104 119.2(8) . .
C74 C89 C64 119.9(8) . .
C98 C95 C87 119.4(9) . .
O68 C98 C95 122.4(8) . .
O68 C98 C86 117.6(8) . .
C95 C98 C86 119.9(9) . .
C72 C100 C69 119.8(6) . .
C75 C104 C88 120.0(7) . .
P4AA O7AA Ti3 156.6(2) . .
C4AA C6AA C2AA 104(2) . .
C30B C4AA C6AA 146(3) . .
C2AA C5 C5AA 107(2) . .
C5 C5AA C30B 124(2) . .
C4AA C30B C5AA 94(3) . .
C5 C2AA O12 114(2) . .
C5 C2AA C6AA 136(2) . .
O12 C2AA C6AA 105.2(18) . .
O6AA C1 C3 124.5(19) 2_666 .
O6AA C1 C2 110.4(18) 2_666 2_666
C3 C1 C2 125.0(14) . 2_666
C3 C2 C1 115.7(13) . 2_666
C2 C3 C1 119.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti0A O3AA 1.809(3) .
Ti0A O1AA 1.823(3) .
Ti0A O5AA 1.869(3) .
Ti0A O0AA 1.983(3) .
Ti0A N17 2.247(4) .
Ti0A N13 2.272(4) .
O3AA Ti3 1.820(3) .
Ti2 O1AA 1.790(3) 2_655
Ti2 O2AA 1.817(3) .
Ti2 O7 1.896(3) .
Ti2 O8 1.949(3) .
Ti2 N0AA 2.271(4) .
Ti2 N16 2.290(4) .
Ti3 O2AA 1.818(3) .
Ti3 O4AA 1.865(4) .
Ti3 O7AA 1.974(3) .
Ti3 N12 2.262(4) .
Ti3 N11 2.272(4) .
P4AA O7AA 1.512(3) .
P4AA O0AA 1.515(3) 2_655
P4AA O8 1.515(3) 2_655
P4AA C7AA 1.800(5) .
O0AA P4AA 1.515(3) 2_655
O1AA Ti2 1.790(3) 2_655
O7 C1AA 1.336(6) .
O8 P4AA 1.515(3) 2_655
O5AA C3AA 1.340(6) .
O4AA C33 1.331(6) .
N11 C32 1.325(6) .
N11 C35 1.362(6) .
N12 C65 1.331(7) .
N12 C25 1.350(6) .
N13 C47 1.319(6) .
N13 C0AA 1.353(5) .
N0AA C43 1.329(7) .
N0AA C28 1.358(6) .
C0AA C22 1.409(6) .
C0AA C21 1.425(7) .
N16 C37 1.326(7) .
N16 C29 1.362(6) .
N17 C46 1.334(6) .
N17 C21 1.363(6) .
C3AA C38 1.376(7) .
C3AA C31 1.405(7) .
C7AA C64 1.376(8) .
C7AA C67 1.430(10) .
C1AA C42 1.389(8) .
C1AA C36 1.398(7) .
C21 C27 1.406(6) .
C22 C24 1.405(8) .
C22 C41 1.420(7) .
C23 C24 1.370(8) .
C23 C47 1.397(7) .
C25 C55 1.424(7) .
C25 C35 1.431(7) .
C26 C29 1.411(7) .
C26 C56 1.422(10) .
C26 C60 1.429(9) .
C27 C34 1.408(8) .
C27 C50 1.447(8) .
C28 C54 1.399(7) .
C28 C29 1.419(8) .
C9AA C35 1.407(7) .
C9AA C40 1.411(8) .
C9AA C51 1.448(7) .
C31 C62 1.399(8) .
C32 C52 1.412(7) .
C33 C45 1.388(9) .
C33 C61 1.402(8) .
C34 C59 1.398(9) .
C36 C72 1.391(9) .
C37 C58 1.411(7) .
C38 C63 1.402(8) .
C40 C52 1.373(8) .
C41 C50 1.351(8) .
C42 C69 1.375(10) .
C43 C78 1.402(8) .
C44 C51 1.328(9) .
C44 C55 1.457(8) .
C45 C88 1.400(10) .
C46 C59 1.379(7) .
C48 C53 1.369(9) .
C48 C55 1.396(9) .
C53 C65 1.402(8) .
C54 C70 1.385(10) .
C54 C83 1.452(9) .
C56 C58 1.362(10) .
C60 C83 1.353(11) .
C61 C75 1.377(10) .
C62 C66 1.382(11) .
C63 C66 1.345(11) .
C64 C89 1.403(8) .
C67 C84 1.398(13) .
O68 C98 1.335(11) .
C69 C100 1.415(13) .
C70 C78 1.353(10) .
C71 C76 1.334(12) .
C71 C86 1.394(13) .
C72 C100 1.373(13) .
C74 C89 1.352(14) .
C74 C84 1.355(19) .
C75 C104 1.351(13) .
C76 C87 1.377(13) .
C86 C98 1.380(12) .
C87 C95 1.401(14) .
C88 C104 1.410(14) .
C95 C98 1.356(13) .
C6AA C4AA 1.29(2) .
C6AA C2AA 1.52(3) .
O12 C2AA 1.46(2) .
C4AA C30B 1.23(3) .
C5 C2AA 1.20(2) .
C5 C5AA 1.37(2) .
C5AA C30B 1.82(3) .
C1 O6AA 1.10(2) 2_666
C1 C3 1.357(17) .
C1 C2 1.367(18) 2_666
C2 C3 1.339(16) .
C2 C1 1.367(18) 2_666
O6AA C1 1.10(2) 2_666
