# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_PTC-61
_database_code_depnum_ccdc_archive 'CCDC 1542114'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C376 H0 Cl0 N0 O112 P16 Ti24'
_chemical_formula_weight         7952.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Cl Cl 0.3640 0.7020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2950 0.4340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2190 1.8070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.8073(7)
_cell_length_b                   15.8321(4)
_cell_length_c                   21.8036(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.922(3)
_cell_angle_gamma                90
_cell_volume                     8823.6(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.2800
_cell_measurement_theta_min      5.5790

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    5.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12441
_diffrn_reflns_av_unetI/netI     0.1688
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_max         62.240
_diffrn_reflns_theta_full        62.240
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             6462
_reflns_number_gt                3004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1799P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000017(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6462
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.1183
_refine_ls_wR_factor_ref         0.3534
_refine_ls_wR_factor_gt          0.2792
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.20856(7) 0.09044(10) 0.02408(10) 0.0623(6) Uani 1 1 d . . . . .
Ti3 Ti 0.35973(7) 0.24552(11) 0.00687(10) 0.0657(6) Uani 1 1 d . . . . .
Ti4 Ti 0.19117(8) 0.21851(11) 0.13042(9) 0.0662(6) Uani 1 1 d . . . . .
P7 P 0.30374(11) 0.15564(17) 0.11680(14) 0.0672(8) Uani 1 1 d . . . . .
P8 P 0.29662(11) 0.10352(15) -0.07085(14) 0.0645(8) Uani 1 1 d . . . . .
O1A O 0.4248(2) 0.2251(5) 0.0379(4) 0.084(2) Uani 1 1 d . . . . .
O3 O 0.1798(3) 0.0943(4) 0.1085(3) 0.070(2) Uani 1 1 d . . . . .
O5 O 0.2766(3) 0.0858(4) 0.0753(3) 0.0663(18) Uani 1 1 d . . . . .
O6 O 0.3405(3) 0.1311(4) -0.0195(3) 0.0646(18) Uani 1 1 d . . . . .
O7 O 0.2955(3) 0.1599(4) -0.1290(3) 0.0643(17) Uani 1 1 d . . . . .
O8 O 0.2038(2) 0.2110(4) 0.0430(3) 0.0551(16) Uani 1 1 d . . . . .
O10 O 0.2651(3) 0.1947(4) 0.1568(3) 0.0644(18) Uani 1 1 d . . . . .
O12 O 0.3798(3) 0.2618(4) -0.0812(3) 0.0671(19) Uani 1 1 d . . . . .
O16 O 0.1957(3) -0.0183(4) 0.0165(4) 0.076(2) Uani 1 1 d . . . . .
O19 O 0.3286(3) 0.2250(4) 0.0817(3) 0.0682(19) Uani 1 1 d . . . . .
O21 O 0.1696(3) 0.2129(5) 0.2031(4) 0.083(2) Uani 1 1 d . . . . .
O23 O 0.1401(2) 0.1290(4) -0.0228(4) 0.0675(19) Uani 1 1 d . . . . .
O24 O 0.2437(3) 0.1015(4) -0.0493(3) 0.0668(19) Uani 1 1 d . . . . .
C1AA C 0.1942(9) -0.1070(10) 0.0176(11) 0.155(8) Uani 1 1 d . . . . .
C100 C 0.5093(8) 0.2804(15) -0.1213(16) 0.243(17) Uani 1 1 d . . . . .
H100 H 0.5346 0.3218 -0.1234 0.292 Uiso 1 1 calc R U . A 3
C1M C 0.4355(6) 0.1589(9) -0.1151(8) 0.120(6) Uani 1 1 d . . . . .
H1M H 0.4100 0.1180 -0.1129 0.144 Uiso 1 1 calc R U . . .
C1P C 0.4831(9) 0.1393(12) -0.1345(13) 0.192(11) Uani 1 1 d . . . . .
H1P H 0.4894 0.0845 -0.1468 0.230 Uiso 1 1 calc R U . B 3
C101 C 0.0353(14) 0.0121(19) -0.0830(17) 0.227(14) Uani 1 1 d . . . . .
H101 H 0.0103 -0.0209 -0.0674 0.273 Uiso 1 1 calc R U . C 4
C3 C 0.2397(10) -0.1438(11) 0.0528(12) 0.195(10) Uani 1 1 d . . . . .
H3A H 0.2693 -0.1073 0.0513 0.293 Uiso 1 1 calc R U . . .
H3B H 0.2466 -0.1978 0.0356 0.293 Uiso 1 1 calc R U . . .
H3C H 0.2338 -0.1508 0.0950 0.293 Uiso 1 1 calc R U . . .
C26 C 0.3122(5) -0.0033(7) -0.0901(7) 0.080(3) Uani 1 1 d . . . . .
C33 C 0.1562(12) -0.1162(11) 0.2137(10) 0.153(10) Uani 1 1 d . . . . .
H33 H 0.1508 -0.1636 0.2372 0.184 Uiso 1 1 calc R U . . .
C35 C 0.3548(5) 0.1093(7) 0.1706(6) 0.076(3) Uani 1 1 d . . . . .
C36 C 0.1718(5) 0.0240(6) 0.1448(6) 0.071(3) Uani 1 1 d . . . . .
C37 C 0.2945(8) -0.0338(9) -0.1481(9) 0.134(6) Uani 1 1 d . . . . .
H37 H 0.2753 0.0002 -0.1777 0.161 Uiso 1 1 calc R U . . .
C40 C 0.4278(5) 0.2405(8) -0.0994(7) 0.090(4) Uani 1 1 d . . . . .
C42 C 0.1192(11) -0.0911(12) 0.1694(11) 0.163(10) Uani 1 1 d . . . . .
H42 H 0.0889 -0.1232 0.1613 0.195 Uiso 1 1 calc R U . . .
C45 C 0.2013(9) -0.0737(10) 0.2248(8) 0.130(6) Uani 1 1 d . . . . .
H45 H 0.2270 -0.0911 0.2563 0.156 Uiso 1 1 calc R U . . .
C49 C 0.3608(7) 0.0254(10) 0.1777(10) 0.144(7) Uani 1 1 d . . . . .
H49 H 0.3388 -0.0114 0.1531 0.173 Uiso 1 1 calc R U . . .
C55 C 0.1240(6) -0.0162(8) 0.1332(8) 0.107(5) Uani 1 1 d . . . . .
H55 H 0.0969 0.0036 0.1042 0.129 Uiso 1 1 calc R U . . .
C56 C 0.4014(7) -0.0072(12) 0.2235(11) 0.161(8) Uani 1 1 d . . . . .
H56 H 0.4052 -0.0651 0.2296 0.193 Uiso 1 1 calc R U . . .
C60 C 0.3431(7) -0.0512(9) -0.0497(8) 0.123(5) Uani 1 1 d . . . . .
H60 H 0.3561 -0.0281 -0.0114 0.148 Uiso 1 1 calc R U . . .
C62 C 0.4293(8) 0.128(2) 0.2461(12) 0.196(10) Uani 1 1 d . . . . .
H62 H 0.4542 0.1632 0.2677 0.235 Uiso 1 1 calc R U . . .
C63 C 0.3889(6) 0.1607(10) 0.2040(9) 0.120(5) Uani 1 1 d . . . . .
H63 H 0.3855 0.2188 0.1990 0.144 Uiso 1 1 calc R U . . .
C69 C 0.1063(5) 0.0867(8) -0.0689(7) 0.089(4) Uani 1 1 d . . . . .
C72 C 0.3567(9) -0.1337(10) -0.0622(11) 0.158(8) Uani 1 1 d . . . . .
H72 H 0.3789 -0.1653 -0.0339 0.189 Uiso 1 1 calc R U . . .
C74 C 0.2097(6) -0.0035(8) 0.1892(7) 0.099(4) Uani 1 1 d . . . . .
H74 H 0.2416 0.0246 0.1960 0.119 Uiso 1 1 calc R U . . .
C76 C 0.4761(6) 0.1921(12) 0.0552(12) 0.166(9) Uani 1 1 d . . . . .
C87 C 0.1738(9) 0.2757(15) 0.3013(9) 0.181(10) Uani 1 1 d . . . . .
H87A H 0.2110 0.2686 0.3061 0.272 Uiso 1 1 calc R U . . .
H87B H 0.1616 0.2675 0.3406 0.272 Uiso 1 1 calc R U . . .
H87C H 0.1649 0.3317 0.2866 0.272 Uiso 1 1 calc R U . . .
C91 C 0.4765(9) 0.1026(12) 0.0599(14) 0.213(13) Uani 1 1 d . . . . .
H91A H 0.4573 0.0857 0.0926 0.320 Uiso 1 1 calc R U . . .
H91B H 0.5119 0.0831 0.0689 0.320 Uiso 1 1 calc R U . . .
H91C H 0.4605 0.0786 0.0215 0.320 Uiso 1 1 calc R U . . .
C102 C 0.3359(9) -0.1656(10) -0.1177(12) 0.143(8) Uani 1 1 d . . . . .
H102 H 0.3421 -0.2221 -0.1259 0.172 Uiso 1 1 calc R U . . .
C115 C 0.4616(7) 0.3030(11) -0.1037(12) 0.189(12) Uani 1 1 d . . . . .
H115 H 0.4537 0.3588 -0.0954 0.227 Uiso 1 1 calc R U . . .
C118 C 0.3066(8) -0.1195(11) -0.1620(11) 0.154(8) Uani 1 1 d . . . . .
H118 H 0.2946 -0.1428 -0.2005 0.185 Uiso 1 1 calc R U . . .
C125 C 0.1159(9) 0.0866(14) -0.1251(9) 0.172(10) Uani 1 1 d . . . . .
H125 H 0.1461 0.1126 -0.1347 0.206 Uiso 1 1 calc R U . D 7
C155 C 0.0647(7) 0.0480(13) -0.0459(11) 0.140(8) Uani 1 1 d . . . . .
H155 H 0.0604 0.0503 -0.0043 0.168 Uiso 1 1 calc R U . . .
C158 C 0.1506(12) 0.2181(15) 0.2599(9) 0.202(13) Uani 1 1 d . . . . .
C25B C 0.5202(10) 0.1993(17) -0.1356(11) 0.176(8) Uiso 1 1 d . . . E 3
H25B H 0.5528 0.1852 -0.1461 0.211 Uiso 1 1 calc R U . E 3
C0AA C 0.1246(11) 0.1503(19) 0.2756(14) 0.228(12) Uiso 1 1 d . . . . .
H0AA H 0.0877 0.1615 0.2687 0.343 Uiso 1 1 calc R U . . .
H0AB H 0.1352 0.1376 0.3185 0.343 Uiso 1 1 calc R U . . .
H0AC H 0.1322 0.1030 0.2508 0.343 Uiso 1 1 calc R U . . .
C7 C 0.5050(11) 0.2409(18) 0.0938(14) 0.231(13) Uiso 1 1 d . . . . .
H7A H 0.5076 0.2956 0.0755 0.347 Uiso 1 1 calc R U . . .
H7B H 0.5393 0.2168 0.1033 0.347 Uiso 1 1 calc R U . . .
H7C H 0.4895 0.2462 0.1312 0.347 Uiso 1 1 calc R U . . .
C12 C 0.1737(11) -0.1426(19) -0.0315(15) 0.231(12) Uiso 1 1 d . . . . .
H12A H 0.1398 -0.1188 -0.0445 0.347 Uiso 1 1 calc R U . . .
H12B H 0.1703 -0.2020 -0.0241 0.347 Uiso 1 1 calc R U . . .
H12C H 0.1955 -0.1343 -0.0633 0.347 Uiso 1 1 calc R U . . .
C20C C 0.0328(15) 0.013(2) -0.150(2) 0.250(14) Uiso 1 1 d . . . F 4
C2AA C 0.4317(10) 0.0434(18) 0.2550(13) 0.170(8) Uiso 1 1 d . . . . .
H2AA H 0.4567 0.0219 0.2858 0.204 Uiso 1 1 calc R U . . .
C17F C 0.0860(14) 0.053(2) -0.1658(18) 0.248(13) Uiso 1 1 d . . . F 7


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O16 1.757(6) . ?
Ti1 O5 1.948(7) . ?
Ti1 O24 1.953(7) . ?
Ti1 O8 1.960(6) . ?
Ti1 O23 2.010(7) . ?
Ti1 O3 2.078(7) . ?
Ti1 Ti3 3.159(3) 7 ?
Ti3 O1A 1.751(7) . ?
Ti3 O19 1.943(7) . ?
Ti3 O6 1.945(6) . ?
Ti3 O8 1.963(7) 7 ?
Ti3 O23 2.017(7) 7 ?
Ti3 O12 2.072(7) . ?
Ti3 Ti4 3.151(3) 7 ?
Ti4 O21 1.752(7) . ?
Ti4 O10 1.951(7) . ?
Ti4 O7 1.957(6) 7 ?
Ti4 O8 1.981(6) . ?
Ti4 O12 2.015(8) 7 ?
Ti4 O3 2.036(6) . ?
P7 O19 1.529(6) . ?
P7 O5 1.536(7) . ?
P7 O10 1.542(7) . ?
P7 C35 1.796(13) . ?
P8 O24 1.504(7) . ?
P8 O6 1.541(8) . ?
P8 O7 1.548(7) . ?
P8 C26 1.801(11) . ?
O1A C76 1.426(17) . ?
O3 C36 1.398(12) . ?
O7 Ti4 1.957(6) 7 ?
O8 Ti3 1.962(7) 7 ?
O12 C40 1.394(13) . ?
O12 Ti4 2.015(8) 7 ?
O16 C1AA 1.404(16) . ?
O21 C158 1.396(17) . ?
O23 C69 1.406(15) . ?
O23 Ti3 2.017(7) 7 ?
C1AA C12 1.26(3) . ?
C1AA C3 1.44(3) . ?
C100 C25B 1.36(3) . ?
C100 C115 1.39(2) . ?
C100 H100 0.9300 . ?
C1M C40 1.357(16) . ?
C1M C1P 1.39(2) . ?
C1M H1M 0.9300 . ?
C1P C25B 1.35(3) . ?
C1P H1P 0.9300 . ?
C101 C155 1.18(4) . ?
C101 C20C 1.46(4) . ?
C101 H101 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C26 C60 1.340(19) . ?
C26 C37 1.37(2) . ?
C33 C42 1.32(3) . ?
C33 C45 1.34(3) . ?
C33 H33 0.9300 . ?
C35 C63 1.34(2) . ?
C35 C49 1.343(18) . ?
C36 C74 1.351(17) . ?
C36 C55 1.381(17) . ?
C37 C118 1.433(19) . ?
C37 H37 0.9300 . ?
C40 C115 1.331(17) . ?
C42 C55 1.44(2) . ?
C42 H42 0.9300 . ?
C45 C74 1.389(19) . ?
C45 H45 0.9300 . ?
C49 C56 1.44(2) . ?
C49 H49 0.9300 . ?
C55 H55 0.9300 . ?
C56 C2AA 1.26(3) . ?
C56 H56 0.9300 . ?
C60 C72 1.39(2) . ?
C60 H60 0.9300 . ?
C62 C2AA 1.35(3) . ?
C62 C63 1.39(3) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C69 C125 1.28(2) . ?
C69 C155 1.39(2) . ?
C72 C102 1.35(3) . ?
C72 H72 0.9300 . ?
C74 H74 0.9300 . ?
C76 C7 1.30(3) . ?
C76 C91 1.42(2) . ?
C87 C158 1.36(3) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C102 C118 1.36(3) . ?
C102 H102 0.9300 . ?
C115 H115 0.9300 . ?
C118 H118 0.9300 . ?
C125 C17F 1.22(4) . ?
C125 H125 0.9300 . ?
C155 H155 0.9300 . ?
C158 C0AA 1.34(3) . ?
C25B H25B 0.9300 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C20C C17F 1.59(4) . ?
C2AA H2AA 0.9300 . ?

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
_geom_angle_publ_flag
O16 Ti1 O5 99.2(3) . . ?
O16 Ti1 O24 96.6(3) . . ?
O5 Ti1 O24 89.3(3) . . ?
O16 Ti1 O8 163.2(3) . . ?
O5 Ti1 O8 89.7(3) . . ?
O24 Ti1 O8 97.7(3) . . ?
O16 Ti1 O23 96.2(3) . . ?
O5 Ti1 O23 164.3(3) . . ?
O24 Ti1 O23 91.8(3) . . ?
O8 Ti1 O23 74.6(3) . . ?
O16 Ti1 O3 91.5(3) . . ?
O5 Ti1 O3 84.1(3) . . ?
O24 Ti1 O3 170.4(3) . . ?
O8 Ti1 O3 75.2(2) . . ?
O23 Ti1 O3 92.6(3) . . ?
O16 Ti1 Ti3 133.9(3) . 7 ?
O5 Ti1 Ti3 125.87(19) . 7 ?
O24 Ti1 Ti3 93.4(2) . 7 ?
O8 Ti1 Ti3 36.4(2) . 7 ?
O23 Ti1 Ti3 38.41(19) . 7 ?
O3 Ti1 Ti3 84.7(2) . 7 ?
O1A Ti3 O19 97.5(4) . . ?
O1A Ti3 O6 97.7(3) . . ?
O19 Ti3 O6 88.5(3) . . ?
O1A Ti3 O8 164.1(3) . 7 ?
O19 Ti3 O8 96.5(3) . 7 ?
O6 Ti3 O8 90.2(3) . 7 ?
O1A Ti3 O23 97.8(3) . 7 ?
O19 Ti3 O23 90.6(3) . 7 ?
O6 Ti3 O23 164.4(3) . 7 ?
O8 Ti3 O23 74.4(3) 7 7 ?
O1A Ti3 O12 91.9(4) . . ?
O19 Ti3 O12 169.7(3) . . ?
O6 Ti3 O12 85.8(3) . . ?
O8 Ti3 O12 74.9(3) 7 . ?
O23 Ti3 O12 92.4(3) 7 . ?
O1A Ti3 Ti4 130.7(3) . 7 ?
O19 Ti3 Ti4 131.4(2) . 7 ?
O6 Ti3 Ti4 80.3(2) . 7 ?
O8 Ti3 Ti4 37.17(17) 7 7 ?
O23 Ti3 Ti4 88.6(2) 7 7 ?
O12 Ti3 Ti4 38.9(2) . 7 ?
O21 Ti4 O10 98.2(4) . . ?
O21 Ti4 O7 98.2(3) . 7 ?
O10 Ti4 O7 91.6(3) . 7 ?
O21 Ti4 O8 169.0(3) . . ?
O10 Ti4 O8 89.3(3) . . ?
O7 Ti4 O8 89.5(2) 7 . ?
O21 Ti4 O12 96.4(4) . 7 ?
O10 Ti4 O12 165.1(3) . 7 ?
O7 Ti4 O12 89.3(3) 7 7 ?
O8 Ti4 O12 75.8(3) . 7 ?
O21 Ti4 O3 96.3(3) . . ?
O10 Ti4 O3 89.2(3) . . ?
O7 Ti4 O3 165.2(3) 7 . ?
O8 Ti4 O3 75.7(3) . . ?
O12 Ti4 O3 86.2(3) 7 . ?
O19 P7 O5 114.2(4) . . ?
O19 P7 O10 110.1(4) . . ?
O5 P7 O10 110.1(4) . . ?
O19 P7 C35 107.4(5) . . ?
O5 P7 C35 108.9(5) . . ?
O10 P7 C35 105.6(5) . . ?
O24 P8 O6 112.8(4) . . ?
O24 P8 O7 110.7(4) . . ?
O6 P8 O7 111.1(4) . . ?
O24 P8 C26 107.1(5) . . ?
O6 P8 C26 105.7(5) . . ?
O7 P8 C26 109.2(5) . . ?
C76 O1A Ti3 167.4(10) . . ?
C36 O3 Ti4 131.6(7) . . ?
C36 O3 Ti1 125.3(6) . . ?
Ti4 O3 Ti1 100.3(2) . . ?
P7 O5 Ti1 127.7(4) . . ?
P8 O6 Ti3 127.6(4) . . ?
P8 O7 Ti4 126.6(4) . 7 ?
Ti1 O8 Ti3 107.3(3) . 7 ?
Ti1 O8 Ti4 106.5(3) . . ?
Ti3 O8 Ti4 106.1(3) 7 . ?
P7 O10 Ti4 126.4(4) . . ?
C40 O12 Ti4 131.6(8) . 7 ?
C40 O12 Ti3 125.4(8) . . ?
Ti4 O12 Ti3 100.8(3) 7 . ?
C1AA O16 Ti1 169.4(12) . . ?
P7 O19 Ti3 142.3(5) . . ?
C158 O21 Ti4 173.3(13) . . ?
C69 O23 Ti1 129.3(7) . . ?
C69 O23 Ti3 125.4(7) . 7 ?
Ti1 O23 Ti3 103.3(3) . 7 ?
P8 O24 Ti1 143.4(5) . . ?
C12 C1AA O16 116(2) . . ?
C12 C1AA C3 119(2) . . ?
O16 C1AA C3 113.1(16) . . ?
C25B C100 C115 121.8(19) . . ?
C25B C100 H100 119.1 . . ?
C115 C100 H100 119.1 . . ?
C40 C1M C1P 117.1(13) . . ?
C40 C1M H1M 121.5 . . ?
C1P C1M H1M 121.5 . . ?
C25B C1P C1M 120.5(18) . . ?
C25B C1P H1P 119.7 . . ?
C1M C1P H1P 119.7 . . ?
C155 C101 C20C 129(3) . . ?
C155 C101 H101 115.7 . . ?
C20C C101 H101 115.7 . . ?
C1AA C3 H3A 109.5 . . ?
C1AA C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1AA C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C60 C26 C37 119.9(12) . . ?
C60 C26 P8 120.6(11) . . ?
C37 C26 P8 119.3(11) . . ?
C42 C33 C45 120.3(18) . . ?
C42 C33 H33 119.9 . . ?
C45 C33 H33 119.9 . . ?
C63 C35 C49 118.8(15) . . ?
C63 C35 P7 118.4(11) . . ?
C49 C35 P7 122.8(12) . . ?
C74 C36 C55 121.6(12) . . ?
C74 C36 O3 120.9(11) . . ?
C55 C36 O3 117.5(13) . . ?
C26 C37 C118 118.3(17) . . ?
C26 C37 H37 120.8 . . ?
C118 C37 H37 120.8 . . ?
C115 C40 C1M 124.7(13) . . ?
C115 C40 O12 117.2(12) . . ?
C1M C40 O12 117.9(10) . . ?
C33 C42 C55 123(2) . . ?
C33 C42 H42 118.6 . . ?
C55 C42 H42 118.6 . . ?
C33 C45 C74 120(2) . . ?
C33 C45 H45 120.0 . . ?
C74 C45 H45 120.0 . . ?
C35 C49 C56 119.7(17) . . ?
C35 C49 H49 120.1 . . ?
C56 C49 H49 120.1 . . ?
C36 C55 C42 114.9(17) . . ?
C36 C55 H55 122.5 . . ?
C42 C55 H55 122.5 . . ?
C2AA C56 C49 119(2) . . ?
C2AA C56 H56 120.4 . . ?
C49 C56 H56 120.4 . . ?
C26 C60 C72 123.1(17) . . ?
C26 C60 H60 118.4 . . ?
C72 C60 H60 118.4 . . ?
C2AA C62 C63 119(2) . . ?
C2AA C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C35 C63 C62 120.6(18) . . ?
C35 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C125 C69 C155 127.2(18) . . ?
C125 C69 O23 120.0(13) . . ?
C155 C69 O23 112.8(15) . . ?
C102 C72 C60 116.6(18) . . ?
C102 C72 H72 121.7 . . ?
C60 C72 H72 121.7 . . ?
C36 C74 C45 120.3(15) . . ?
C36 C74 H74 119.9 . . ?
C45 C74 H74 119.9 . . ?
C7 C76 C91 123(2) . . ?
C7 C76 O1A 112(2) . . ?
C91 C76 O1A 112.5(15) . . ?
C158 C87 H87A 109.5 . . ?
C158 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C158 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C76 C91 H91A 109.5 . . ?
C76 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C76 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C72 C102 C118 123.3(16) . . ?
C72 C102 H102 118.3 . . ?
C118 C102 H102 118.3 . . ?
C40 C115 C100 116.3(16) . . ?
C40 C115 H115 121.9 . . ?
C100 C115 H115 121.9 . . ?
C102 C118 C37 118.4(18) . . ?
C102 C118 H118 120.8 . . ?
C37 C118 H118 120.8 . . ?
C17F C125 C69 121(3) . . ?
C17F C125 H125 119.6 . . ?
C69 C125 H125 119.6 . . ?
C101 C155 C69 115(3) . . ?
C101 C155 H155 122.5 . . ?
C69 C155 H155 122.5 . . ?
C0AA C158 C87 124(2) . . ?
C0AA C158 O21 115(2) . . ?
C87 C158 O21 117.0(17) . . ?
C1P C25B C100 119(2) . . ?
C1P C25B H25B 120.3 . . ?
C100 C25B H25B 120.3 . . ?
C158 C0AA H0AA 109.5 . . ?
C158 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C158 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C76 C7 H7A 109.5 . . ?
C76 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C76 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1AA C12 H12A 109.5 . . ?
C1AA C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1AA C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C101 C20C C17F 107(3) . . ?
C56 C2AA C62 123(3) . . ?
C56 C2AA H2AA 118.7 . . ?
C62 C2AA H2AA 118.7 . . ?
C125 C17F C20C 120(3) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.106

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-63
_database_code_depnum_ccdc_archive 'CCDC 1542116'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H112 Cl2 N12 O22 P2 Ti6'
_chemical_formula_weight         2638.57

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'
Cl Cl 0.3639 0.7018 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6424(8)
_cell_length_b                   15.0149(8)
_cell_length_c                   15.2824(7)
_cell_angle_alpha                79.639(4)
_cell_angle_beta                 84.629(4)
_cell_angle_gamma                79.585(4)
_cell_volume                     3244.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8804
_cell_measurement_theta_max      74.0910
_cell_measurement_theta_min      3.8990

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.203
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_diffrn_reflns_number            23497
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.862
_diffrn_reflns_theta_max         74.549
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12873
_reflns_number_gt                10037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12873
_refine_ls_number_parameters     813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.3210
_refine_ls_wR_factor_gt          0.2938
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.01978(6) 0.05557(5) 0.18653(5) 0.0334(2) Uani 1 1 d . . . . .
Ti2 Ti 0.21216(6) -0.03438(5) 0.04450(6) 0.0325(2) Uani 1 1 d . . . . .
O2 O -0.0525(2) 0.1406(2) 0.1118(2) 0.0399(7) Uani 1 1 d . . . . .
Ti3 Ti -0.09581(6) 0.20436(5) 0.00689(5) 0.0328(2) Uani 1 1 d . . . . .
O3 O 0.1251(2) 0.0170(2) 0.1203(2) 0.0419(8) Uani 1 1 d . . . . .
P4 P 0.08449(8) 0.10040(7) -0.11832(7) 0.0316(3) Uani 1 1 d . . . . .
O4 O 0.1620(2) 0.0416(3) -0.0649(2) 0.0428(8) Uani 1 1 d . . . . .
O5 O 0.1733(2) -0.1368(2) 0.0271(2) 0.0399(7) Uani 1 1 d . . . . .
O6 O 0.2951(3) -0.0947(2) 0.1327(2) 0.0433(8) Uani 1 1 d . . . . .
O7 O -0.0404(3) -0.0473(2) 0.1732(2) 0.0426(8) Uani 1 1 d . . . . .
O8 O -0.1926(3) 0.2826(2) 0.0573(3) 0.0458(8) Uani 1 1 d . . . . .
O9 O 0.0710(3) 0.1391(3) 0.2359(2) 0.0447(8) Uani 1 1 d . . . . .
O10 O 0.0125(3) 0.1497(2) -0.0576(3) 0.0460(8) Uani 1 1 d . . . . .
N11 N 0.2959(3) 0.0795(3) 0.0379(3) 0.0395(9) Uani 1 1 d . . . . .
N12 N -0.0966(3) 0.0722(3) 0.2933(3) 0.0410(9) Uani 1 1 d . . . . .
N13 N -0.1083(3) 0.3071(3) -0.1222(3) 0.0412(9) Uani 1 1 d . . . . .
N14 N 0.0604(3) -0.0444(3) 0.3119(3) 0.0414(9) Uani 1 1 d . . . . .
N15 N -0.0075(3) 0.3130(3) 0.0083(3) 0.0407(9) Uani 1 1 d . . . . .
N16 N 0.3347(3) -0.0532(3) -0.0573(3) 0.0403(9) Uani 1 1 d . . . . .
C1AA C 0.3515(3) -0.1730(4) 0.1610(4) 0.0433(11) Uani 1 1 d . . . . .
C18 C -0.0548(4) 0.3736(3) -0.1375(4) 0.0429(11) Uani 1 1 d . . . . .
C19 C -0.0575(4) 0.4357(4) -0.2175(4) 0.0513(13) Uani 1 1 d . . . . .
H19 H -0.0199 0.4806 -0.2277 0.062 Uiso 1 1 calc R U . . .
C20 C -0.2347(4) 0.3612(3) 0.0813(4) 0.0431(11) Uani 1 1 d . . . . .
C21 C 0.0050(3) 0.3742(3) -0.0669(4) 0.0414(11) Uani 1 1 d . . . . .
C22 C -0.0916(4) 0.0148(4) 0.3715(3) 0.0438(11) Uani 1 1 d . . . . .
C23 C 0.0705(4) 0.4315(4) -0.0728(4) 0.0497(13) Uani 1 1 d . . . . .
H23 H 0.0801 0.4714 -0.1256 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1295(4) 0.1898(3) -0.1940(3) 0.0431(11) Uani 1 1 d . . . . .
C25 C -0.1627(4) 0.3008(4) -0.1850(4) 0.0504(13) Uani 1 1 d . . . . .
H25 H -0.1977 0.2537 -0.1745 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3734(4) -0.2451(4) 0.1115(4) 0.0502(12) Uani 1 1 d . . . . .
H26 H 0.3508 -0.2379 0.0553 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1418(4) -0.1020(4) 0.3150(4) 0.0506(13) Uani 1 1 d . . . . .
H27 H 0.1859 -0.0960 0.2674 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3464(4) -0.1197(4) -0.1065(4) 0.0473(12) Uani 1 1 d . . . . .
H28 H 0.3069 -0.1631 -0.0945 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0858(5) 0.2284(4) -0.2720(4) 0.0519(13) Uani 1 1 d . . . . .
H29 H 0.0366 0.2039 -0.2870 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3877(4) -0.1850(4) 0.2441(4) 0.0550(13) Uani 1 1 d . . . . .
H30 H 0.3749 -0.1376 0.2775 0.066 Uiso 1 1 calc R U . . .
C32 C -0.1741(4) 0.1347(4) 0.2789(4) 0.0472(11) Uani 1 1 d . . . . .
H32 H -0.1781 0.1742 0.2245 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3704(4) 0.0839(4) -0.0200(4) 0.0470(12) Uani 1 1 d . . . . .
C34 C 0.3911(4) 0.0105(4) -0.0759(4) 0.0477(12) Uani 1 1 d . . . . .
C36 C -0.2483(4) 0.1425(4) 0.3417(4) 0.0550(13) Uani 1 1 d . . . . .
H36 H -0.3007 0.1871 0.3301 0.066 Uiso 1 1 calc R U . . .
C37 C 0.0465(5) 0.2563(5) 0.3272(4) 0.0614(16) Uani 1 1 d . . . . .
H37 H -0.0086 0.2848 0.3014 0.074 Uiso 1 1 calc R U . . .
C38 C -0.3009(5) 0.4169(4) 0.0244(6) 0.0639(17) Uani 1 1 d . . . . .
H38 H -0.3132 0.3982 -0.0274 0.077 Uiso 1 1 calc R U . . .
C39 C 0.0982(4) 0.1752(4) 0.3002(3) 0.0470(12) Uani 1 1 d . . . . .
C40 C -0.2175(5) 0.3875(5) 0.1591(4) 0.0609(16) Uani 1 1 d . . . . .
H40 H -0.1731 0.3523 0.1964 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1210(4) 0.4297(4) -0.0014(5) 0.0555(14) Uani 1 1 d . . . . .
H42 H 0.1647 0.4684 -0.0055 0.067 Uiso 1 1 calc R U . . .
C43 C 0.0969(5) -0.1806(5) 0.4582(4) 0.0644(17) Uani 1 1 d . . . . .
H43 H 0.1087 -0.2274 0.5067 0.077 Uiso 1 1 calc R U . . .
C44 C 0.4281(4) -0.3262(4) 0.1452(5) 0.0561(14) Uani 1 1 d . . . . .
H44 H 0.4419 -0.3735 0.1118 0.067 Uiso 1 1 calc R U . . .
C45 C 0.1065(4) 0.3694(4) 0.0776(5) 0.0533(13) Uani 1 1 d . . . . .
H45 H 0.1388 0.3678 0.1277 0.064 Uiso 1 1 calc R U . . .
C46 C 0.0416(4) 0.3116(4) 0.0783(4) 0.0488(12) Uani 1 1 d . . . . .
H46 H 0.0319 0.2702 0.1300 0.059 Uiso 1 1 calc R U . . .
C47 C -0.2715(6) 0.4720(5) 0.1802(6) 0.076(2) Uani 1 1 d . . . . .
H47 H -0.2648 0.4897 0.2342 0.091 Uiso 1 1 calc R U . . .
C48 C 0.4239(4) 0.1538(4) -0.0277(5) 0.0607(16) Uani 1 1 d . . . . .
H48 H 0.4740 0.1566 -0.0696 0.073 Uiso 1 1 calc R U . . .
C49 C -0.0028(4) -0.0532(4) 0.3816(3) 0.0449(11) Uani 1 1 d . . . . .
C50 C 0.2742(4) 0.1432(4) 0.0916(4) 0.0501(12) Uani 1 1 d . . . . .
H50 H 0.2224 0.1405 0.1316 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2016(5) 0.2275(5) -0.1728(4) 0.0564(14) Uani 1 1 d . . . . .
H51 H 0.2304 0.2028 -0.1200 0.068 Uiso 1 1 calc R U . . .
C52 C -0.1632(5) 0.0187(5) 0.4368(4) 0.0626(16) Uani 1 1 d . . . . .
H52 H -0.1578 -0.0217 0.4907 0.075 Uiso 1 1 calc R U . . .
C53 C 0.1618(5) -0.1704(5) 0.3878(4) 0.0599(15) Uani 1 1 d . . . . .
H53 H 0.2190 -0.2093 0.3890 0.072 Uiso 1 1 calc R U . . .
C54 C -0.2433(4) 0.0831(5) 0.4218(5) 0.0620(16) Uani 1 1 d . . . . .
H54 H -0.2926 0.0862 0.4648 0.074 Uiso 1 1 calc R U . . .
C55 C 0.0127(4) -0.1190(5) 0.4553(4) 0.0561(14) Uani 1 1 d . . . . .
H55 H -0.0319 -0.1230 0.5027 0.067 Uiso 1 1 calc R U . . .
C56 C 0.1811(5) 0.1331(6) 0.3380(5) 0.0684(19) Uani 1 1 d . . . . .
H56 H 0.2150 0.0803 0.3198 0.082 Uiso 1 1 calc R U . . .
C57 C 0.4694(6) 0.3003(7) 0.3059(8) 0.092(3) Uani 1 1 d . . . . .
C59 C 0.2466(8) 0.5171(6) 0.4881(6) 0.088(3) Uani 1 1 d . . . . .
H59 H 0.2063 0.4808 0.4745 0.106 Uiso 1 1 calc R U . . .
C60 C -0.1701(5) 0.3611(5) -0.2654(4) 0.0605(15) Uani 1 1 d . . . . .
H60 H -0.2100 0.3550 -0.3071 0.073 Uiso 1 1 calc R U . . .
C61 C 0.1871(8) 0.3383(6) -0.3063(6) 0.089(3) Uani 1 1 d . . . . .
H61 H 0.2069 0.3880 -0.3441 0.107 Uiso 1 1 calc R U . . .
C62 C -0.1168(5) 0.4302(4) -0.2820(4) 0.0602(15) Uani 1 1 d . . . . .
H62 H -0.1204 0.4720 -0.3349 0.072 Uiso 1 1 calc R U . . .
C63 C 0.4159(4) -0.1269(5) -0.1758(5) 0.0624(16) Uani 1 1 d . . . . .
H63 H 0.4218 -0.1735 -0.2098 0.075 Uiso 1 1 calc R U . . .
C64 C 0.3147(6) 0.3634(7) 0.2636(5) 0.080(2) Uani 1 1 d . . . . .
H64 H 0.2512 0.3630 0.2740 0.096 Uiso 1 1 calc R U . . .
C65 C 0.3432(7) 0.4247(6) 0.1979(8) 0.100(3) Uani 1 1 d . . . . .
H65 H 0.3010 0.4671 0.1634 0.120 Uiso 1 1 calc R U . . .
C66 C 0.4010(5) 0.2182(4) 0.0277(6) 0.0695(19) Uani 1 1 d . . . . .
H66 H 0.4354 0.2653 0.0239 0.083 Uiso 1 1 calc R U . . .
C67 C -0.3328(6) 0.5272(5) 0.1219(7) 0.080(2) Uani 1 1 d . . . . .
H67 H -0.3640 0.5833 0.1351 0.096 Uiso 1 1 calc R U . . .
C68 C 0.4617(4) 0.0075(5) -0.1429(5) 0.0650(17) Uani 1 1 d . . . . .
H68 H 0.4996 0.0522 -0.1546 0.078 Uiso 1 1 calc R U . . .
O69 O 0.5322(4) 0.2414(6) 0.3551(6) 0.118(3) Uani 1 1 d . . . . .
C70 C 0.3249(4) 0.2118(4) 0.0900(5) 0.0587(15) Uani 1 1 d . . . . .
H70 H 0.3091 0.2533 0.1295 0.070 Uiso 1 1 calc R U . . .
C71 C 0.2133(6) 0.1721(8) 0.4053(5) 0.087(3) Uani 1 1 d . . . . .
H71 H 0.2692 0.1456 0.4307 0.105 Uiso 1 1 calc R U . . .
C72 C 0.5023(8) 0.3610(7) 0.2382(12) 0.143(6) Uani 1 1 d . . . . .
H72 H 0.5659 0.3614 0.2288 0.171 Uiso 1 1 calc R U . . .
C74 C 0.4625(5) -0.3380(5) 0.2280(5) 0.0696(18) Uani 1 1 d . . . . .
H74 H 0.4988 -0.3934 0.2506 0.083 Uiso 1 1 calc R U . . .
C75 C -0.3476(5) 0.5001(5) 0.0465(8) 0.082(3) Uani 1 1 d . . . . .
H75 H -0.3899 0.5375 0.0081 0.098 Uiso 1 1 calc R U . . .
C76 C 0.1151(5) 0.3034(5) -0.3280(4) 0.0630(16) Uani 1 1 d . . . . .
H76 H 0.0852 0.3292 -0.3799 0.076 Uiso 1 1 calc R U . . .
C77 C 0.2326(7) 0.3015(6) -0.2281(6) 0.080(2) Uani 1 1 d . . . . .
H77 H 0.2821 0.3259 -0.2136 0.096 Uiso 1 1 calc R U . . .
C78 C 0.3634(14) 0.6233(12) 0.5334(9) 0.150(7) Uani 1 1 d . . . . .
H78 H 0.4033 0.6582 0.5499 0.180 Uiso 1 1 calc R U . . .
C80 C 0.4430(6) -0.2674(6) 0.2776(5) 0.078(2) Uani 1 1 d . . . . .
H80 H 0.4669 -0.2751 0.3333 0.094 Uiso 1 1 calc R U . . .
C81 C 0.2200(9) 0.5745(6) 0.5511(7) 0.091(3) Uani 1 1 d . . . . .
C82 C 0.3748(6) 0.3002(8) 0.3170(6) 0.084(2) Uani 1 1 d . . . . .
H82 H 0.3515 0.2572 0.3610 0.100 Uiso 1 1 calc R U . . .
C84 C 0.3945(12) 0.5672(12) 0.4700(8) 0.139(6) Uani 1 1 d . . . . .
H84 H 0.4549 0.5648 0.4443 0.167 Uiso 1 1 calc R U . . .
C86 C 0.0804(7) 0.2928(7) 0.3936(5) 0.084(3) Uani 1 1 d . . . . .
H86 H 0.0487 0.3464 0.4120 0.100 Uiso 1 1 calc R U . . .
C90 C 0.4747(5) -0.0636(6) -0.1923(5) 0.075(2) Uani 1 1 d . . . . .
H90 H 0.5231 -0.0681 -0.2361 0.090 Uiso 1 1 calc R U . . .
O91 O 0.1335(7) 0.5801(6) 0.5938(6) 0.123(3) Uani 1 1 d . . . . .
H91 H 0.0981 0.5633 0.5640 0.184 Uiso 1 1 calc R U . . .
C92 C 0.3364(9) 0.5153(8) 0.4452(7) 0.104(3) Uani 1 1 d . . . . .
H92 H 0.3559 0.4796 0.4010 0.125 Uiso 1 1 calc R U . . .
C95 C 0.1627(7) 0.2469(9) 0.4315(6) 0.096(3) Uani 1 1 d . . . . .
H95 H 0.1833 0.2698 0.4774 0.115 Uiso 1 1 calc R U . . .
C104 C 0.4396(8) 0.4231(6) 0.1825(11) 0.134(6) Uani 1 1 d . . . . .
H104 H 0.4622 0.4633 0.1353 0.161 Uiso 1 1 calc R U . . .
C110 C 0.2777(10) 0.6277(8) 0.5708(8) 0.107(4) Uani 1 1 d . . . . .
H110 H 0.2571 0.6678 0.6110 0.128 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0000 0.5000 0.5000 0.0706(6) Uani 1 2 d S . P . .
H6 H 0.247(3) -0.056(3) 0.080(3) 0.013(10) Uiso 1 1 d . . . . .
Cl2 Cl 0.3978(4) 0.0062(5) 0.4056(4) 0.0658(17) Uani 0.25 1 d . . P . .
Cl3 Cl 0.4542(8) 0.1363(7) 0.5010(8) 0.105(3) Uani 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.808(3) . ?
Ti1 O3 1.825(3) . ?
Ti1 O9 1.868(3) . ?
Ti1 O7 1.961(4) . ?
Ti1 N12 2.258(4) . ?
Ti1 N14 2.265(4) . ?
Ti2 O3 1.804(3) . ?
Ti2 O5 1.803(3) . ?
Ti2 O6 1.892(4) . ?
Ti2 O4 1.969(4) . ?
Ti2 N11 2.261(4) . ?
Ti2 N16 2.275(4) . ?
O2 Ti3 1.818(3) . ?
Ti3 O5 1.818(3) 2 ?
Ti3 O8 1.871(3) . ?
Ti3 O10 1.920(4) . ?
Ti3 N15 2.261(4) . ?
Ti3 N13 2.275(4) . ?
P4 O7 1.510(4) 2 ?
P4 O4 1.512(4) . ?
P4 O10 1.518(4) . ?
P4 C24 1.787(5) . ?
O5 Ti3 1.817(3) 2 ?
O6 C1AA 1.336(6) . ?
O7 P4 1.510(4) 2 ?
O8 C20 1.325(6) . ?
O9 C39 1.326(6) . ?
N11 C33 1.343(7) . ?
N11 C50 1.346(7) . ?
N12 C22 1.342(7) . ?
N12 C32 1.343(7) . ?
N13 C25 1.330(7) . ?
N13 C18 1.352(7) . ?
N14 C27 1.340(7) . ?
N14 C49 1.348(6) . ?
N15 C46 1.339(7) . ?
N15 C21 1.357(7) . ?
N16 C28 1.334(7) . ?
N16 C34 1.349(7) . ?
C1AA C30 1.393(8) . ?
C1AA C26 1.403(8) . ?
C18 C19 1.396(8) . ?
C18 C21 1.454(8) . ?
C19 C62 1.396(9) . ?
C20 C40 1.377(9) . ?
C20 C38 1.413(9) . ?
C21 C23 1.387(7) . ?
C22 C52 1.379(8) . ?
C22 C49 1.502(7) . ?
C23 C42 1.367(9) . ?
C24 C51 1.374(8) . ?
C24 C29 1.387(8) . ?
C25 C60 1.389(8) . ?
C26 C44 1.374(8) . ?
C27 C53 1.385(9) . ?
C28 C63 1.403(8) . ?
C29 C76 1.394(9) . ?
C30 C80 1.392(10) . ?
C32 C36 1.384(8) . ?
C33 C48 1.402(8) . ?
C33 C34 1.485(8) . ?
C34 C68 1.385(8) . ?
C36 C54 1.377(9) . ?
C37 C86 1.403(10) . ?
C37 C39 1.420(9) . ?
C38 C75 1.394(9) . ?
C39 C56 1.389(9) . ?
C40 C47 1.440(10) . ?
C42 C45 1.398(9) . ?
C43 C53 1.373(9) . ?
C43 C55 1.401(9) . ?
C44 C74 1.375(10) . ?
C45 C46 1.396(8) . ?
C47 C67 1.380(13) . ?
C48 C66 1.374(10) . ?
C49 C55 1.366(8) . ?
C50 C70 1.370(8) . ?
C51 C77 1.388(9) . ?
C52 C54 1.388(9) . ?
C56 C71 1.425(11) . ?
C57 O69 1.338(13) . ?
C57 C72 1.363(17) . ?
C57 C82 1.379(11) . ?
C59 C92 1.412(16) . ?
C59 C81 1.390(14) . ?
C60 C62 1.382(9) . ?
C61 C76 1.352(12) . ?
C61 C77 1.398(12) . ?
C63 C90 1.371(10) . ?
C64 C65 1.325(14) . ?
C64 C82 1.377(13) . ?
C65 C104 1.406(14) . ?
C66 C70 1.401(10) . ?
C67 C75 1.336(13) . ?
C68 C90 1.391(10) . ?
C71 C95 1.333(15) . ?
C72 C104 1.41(2) . ?
C74 C80 1.386(12) . ?
C78 C110 1.33(2) . ?
C78 C84 1.39(2) . ?
C81 C110 1.349(14) . ?
C81 O91 1.365(14) . ?
C84 C92 1.371(16) . ?
C86 C95 1.397(15) . ?

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
_geom_angle_publ_flag
O2 Ti1 O3 106.30(16) . . ?
O2 Ti1 O9 96.11(17) . . ?
O3 Ti1 O9 95.58(17) . . ?
O2 Ti1 O7 95.34(16) . . ?
O3 Ti1 O7 93.84(16) . . ?
O9 Ti1 O7 162.51(16) . . ?
O2 Ti1 N12 87.70(16) . . ?
O3 Ti1 N12 165.65(16) . . ?
O9 Ti1 N12 85.81(16) . . ?
O7 Ti1 N12 81.49(16) . . ?
O2 Ti1 N14 158.62(16) . . ?
O3 Ti1 N14 94.74(15) . . ?
O9 Ti1 N14 85.34(17) . . ?
O7 Ti1 N14 79.22(16) . . ?
N12 Ti1 N14 71.10(16) . . ?
O3 Ti2 O5 105.72(17) . . ?
O3 Ti2 O6 95.72(17) . . ?
O5 Ti2 O6 95.62(16) . . ?
O3 Ti2 O4 95.78(16) . . ?
O5 Ti2 O4 94.69(16) . . ?
O6 Ti2 O4 161.88(17) . . ?
O3 Ti2 N11 91.35(16) . . ?
O5 Ti2 N11 162.93(16) . . ?
O6 Ti2 N11 82.53(16) . . ?
O4 Ti2 N11 83.24(16) . . ?
O3 Ti2 N16 161.38(16) . . ?
O5 Ti2 N16 92.27(16) . . ?
O6 Ti2 N16 87.11(17) . . ?
O4 Ti2 N16 77.62(15) . . ?
N11 Ti2 N16 70.71(16) . . ?
Ti1 O2 Ti3 158.3(2) . . ?
O5 Ti3 O2 105.90(16) 2 . ?
O5 Ti3 O8 93.86(17) 2 . ?
O2 Ti3 O8 96.20(17) . . ?
O5 Ti3 O10 94.84(17) 2 . ?
O2 Ti3 O10 90.75(17) . . ?
O8 Ti3 O10 166.95(16) . . ?
O5 Ti3 N15 162.83(16) 2 . ?
O2 Ti3 N15 91.15(16) . . ?
O8 Ti3 N15 86.22(15) . . ?
O10 Ti3 N15 82.60(16) . . ?
O5 Ti3 N13 92.52(16) 2 . ?
O2 Ti3 N13 160.79(16) . . ?
O8 Ti3 N13 87.81(16) . . ?
O10 Ti3 N13 82.12(16) . . ?
N15 Ti3 N13 70.32(16) . . ?
Ti2 O3 Ti1 167.2(2) . . ?
O7 P4 O4 113.1(2) 2 . ?
O7 P4 O10 111.5(2) 2 . ?
O4 P4 O10 110.2(2) . . ?
O7 P4 C24 107.1(2) 2 . ?
O4 P4 C24 109.5(2) . . ?
O10 P4 C24 104.9(2) . . ?
P4 O4 Ti2 153.1(2) . . ?
Ti2 O5 Ti3 156.8(2) . 2 ?
C1AA O6 Ti2 144.3(4) . . ?
P4 O7 Ti1 152.3(2) 2 . ?
C20 O8 Ti3 155.5(3) . . ?
C39 O9 Ti1 156.6(3) . . ?
P4 O10 Ti3 168.8(3) . . ?
C33 N11 C50 118.4(4) . . ?
C33 N11 Ti2 119.7(3) . . ?
C50 N11 Ti2 121.9(3) . . ?
C22 N12 C32 118.5(4) . . ?
C22 N12 Ti1 119.7(3) . . ?
C32 N12 Ti1 121.7(3) . . ?
C25 N13 C18 119.0(5) . . ?
C25 N13 Ti3 122.1(3) . . ?
C18 N13 Ti3 118.9(4) . . ?
C27 N14 C49 118.9(5) . . ?
C27 N14 Ti1 121.6(3) . . ?
C49 N14 Ti1 119.1(4) . . ?
C46 N15 C21 118.8(5) . . ?
C46 N15 Ti3 121.2(3) . . ?
C21 N15 Ti3 119.4(3) . . ?
C28 N16 C34 118.6(4) . . ?
C28 N16 Ti2 121.7(3) . . ?
C34 N16 Ti2 119.3(3) . . ?
O6 C1AA C30 118.8(5) . . ?
O6 C1AA C26 122.7(5) . . ?
C30 C1AA C26 118.5(5) . . ?
N13 C18 C19 120.7(5) . . ?
N13 C18 C21 115.8(4) . . ?
C19 C18 C21 123.5(5) . . ?
C18 C19 C62 119.9(5) . . ?
O8 C20 C40 122.3(6) . . ?
O8 C20 C38 117.1(5) . . ?
C40 C20 C38 120.5(6) . . ?
N15 C21 C23 120.7(5) . . ?
N15 C21 C18 114.7(4) . . ?
C23 C21 C18 124.6(5) . . ?
N12 C22 C52 121.9(5) . . ?
N12 C22 C49 114.8(4) . . ?
C52 C22 C49 123.2(5) . . ?
C42 C23 C21 120.4(5) . . ?
C51 C24 C29 118.7(5) . . ?
C51 C24 P4 121.2(4) . . ?
C29 C24 P4 119.9(4) . . ?
N13 C25 C60 123.5(5) . . ?
C44 C26 C1AA 120.6(6) . . ?
N14 C27 C53 121.5(5) . . ?
N16 C28 C63 122.6(5) . . ?
C24 C29 C76 120.6(6) . . ?
C80 C30 C1AA 120.4(7) . . ?
N12 C32 C36 122.6(5) . . ?
N11 C33 C48 122.0(5) . . ?
N11 C33 C34 115.3(4) . . ?
C48 C33 C34 122.7(5) . . ?
N16 C34 C68 122.1(5) . . ?
N16 C34 C33 114.7(4) . . ?
C68 C34 C33 123.2(5) . . ?
C32 C36 C54 118.9(5) . . ?
C86 C37 C39 118.7(8) . . ?
C75 C38 C20 119.7(8) . . ?
O9 C39 C56 117.8(6) . . ?
O9 C39 C37 121.4(6) . . ?
C56 C39 C37 120.8(6) . . ?
C20 C40 C47 117.1(7) . . ?
C23 C42 C45 119.6(5) . . ?
C53 C43 C55 118.5(6) . . ?
C26 C44 C74 120.6(6) . . ?
C42 C45 C46 117.1(6) . . ?
N15 C46 C45 123.3(5) . . ?
C67 C47 C40 121.2(7) . . ?
C66 C48 C33 118.9(6) . . ?
N14 C49 C55 122.5(5) . . ?
N14 C49 C22 114.7(5) . . ?
C55 C49 C22 122.8(5) . . ?
N11 C50 C70 122.9(5) . . ?
C24 C51 C77 121.6(6) . . ?
C54 C52 C22 119.6(6) . . ?
C27 C53 C43 119.8(6) . . ?
C52 C54 C36 118.6(5) . . ?
C49 C55 C43 118.8(5) . . ?
C39 C56 C71 119.0(8) . . ?
O69 C57 C72 117.2(9) . . ?
O69 C57 C82 124.0(11) . . ?
C72 C57 C82 118.7(11) . . ?
C92 C59 C81 118.0(10) . . ?
C62 C60 C25 118.5(6) . . ?
C76 C61 C77 121.4(6) . . ?
C60 C62 C19 118.5(5) . . ?
C90 C63 C28 118.3(6) . . ?
C65 C64 C82 123.1(9) . . ?
C64 C65 C104 117.5(11) . . ?
C48 C66 C70 118.9(6) . . ?
C75 C67 C47 120.2(7) . . ?
C34 C68 C90 118.8(6) . . ?
C50 C70 C66 118.8(6) . . ?
C95 C71 C56 119.5(9) . . ?
C57 C72 C104 119.8(9) . . ?
C80 C74 C44 120.0(6) . . ?
C67 C75 C38 121.1(8) . . ?
C61 C76 C29 119.6(7) . . ?
C61 C77 C51 118.1(7) . . ?
C110 C78 C84 120.9(12) . . ?
C74 C80 C30 120.0(7) . . ?
C110 C81 O91 117.9(11) . . ?
C110 C81 C59 121.4(12) . . ?
O91 C81 C59 120.7(10) . . ?
C57 C82 C64 120.4(10) . . ?
C92 C84 C78 120.1(15) . . ?
C37 C86 C95 118.7(8) . . ?
C63 C90 C68 119.5(6) . . ?
C84 C92 C59 118.8(13) . . ?
C71 C95 C86 123.4(7) . . ?
C65 C104 C72 120.4(11) . . ?
C78 C110 C81 120.7(13) . . ?

_refine_diff_density_max         2.590
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.170

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-62
_database_code_depnum_ccdc_archive 'CCDC 1542115'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H114 Cl2 N12 O24 P2 Ti6'
_chemical_formula_weight         2888.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8885(4)
_cell_length_b                   15.2403(4)
_cell_length_c                   15.9842(3)
_cell_angle_alpha                93.508(2)
_cell_angle_beta                 101.316(2)
_cell_angle_gamma                103.043(2)
_cell_volume                     3443.46(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11314
_cell_measurement_theta_max      71.1550
_cell_measurement_theta_min      3.8590

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1486
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    4.024
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_diffrn_reflns_number            23460
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.892
_diffrn_reflns_theta_max         71.166
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12845
_reflns_number_gt                10845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12845
_refine_ls_number_parameters     824
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.1029
_refine_ls_wR_factor_ref         0.3403
_refine_ls_wR_factor_gt          0.3126
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_restrained_S_all      1.503
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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_refinement_flags_occupancy
_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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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) . . ?

_refine_diff_density_max         2.362
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.158

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-64
_database_code_depnum_ccdc_archive 'CCDC 1542117'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C326 H178 Cl8 N28 O74 Ti28'
_chemical_formula_weight         7295.75

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'
Cl Cl 0.3639 0.7018 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.438(4)
_cell_length_b                   19.8705(6)
_cell_length_c                   40.975(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.402(8)
_cell_angle_gamma                90
_cell_volume                     32698(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10833
_cell_measurement_theta_max      62.0990
_cell_measurement_theta_min      3.7650

_exptl_crystal_description       Rod
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             14696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    6.751
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_diffrn_reflns_number            47617
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.769
_diffrn_reflns_theta_max         62.302
_diffrn_reflns_theta_full        62.302
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             25188
_reflns_number_gt                14039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1561P)²+72.4553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25188
_refine_ls_number_parameters     1855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2829
_refine_ls_wR_factor_gt          0.2170
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.22177(3) 0.36190(7) 0.96983(3) 0.0407(3) Uani 1 1 d . . . . .
O1 O 0.27205(11) 0.3605(2) 1.00658(12) 0.0379(11) Uani 1 1 d . . . . .
Ti2 Ti 0.29097(3) 0.30116(7) 0.98021(3) 0.0416(3) Uani 1 1 d . . . . .
O2AA O 0.21739(12) 0.4104(2) 1.01073(12) 0.0425(12) Uani 1 1 d . . . . .
Ti3 Ti 0.24191(3) 0.23778(7) 0.91096(3) 0.0422(3) Uani 1 1 d . . . . .
O7AA O 0.17769(12) 0.3558(3) 0.94093(12) 0.0453(12) Uani 1 1 d . . . . .
Ti4 Ti 0.35440(3) 0.38203(7) 1.00240(3) 0.0449(3) Uani 1 1 d . . . . .
O4 O 0.39600(12) 0.3785(3) 1.02965(13) 0.0505(13) Uani 1 1 d . . . . .
Ti5 Ti 0.28221(4) 0.45183(7) 0.98232(4) 0.0465(4) Uani 1 1 d . . . . .
O5 O 0.30304(12) 0.3833(2) 0.96468(12) 0.0412(12) Uani 1 1 d . . . . .
Ti6 Ti 0.15832(3) 0.28545(7) 0.95750(3) 0.0427(3) Uani 1 1 d . . . . .
O6 O 0.20796(11) 0.2846(2) 0.99526(12) 0.0385(11) Uani 1 1 d . . . . .
Ti7 Ti 0.26363(3) 0.41701(7) 1.04493(3) 0.0428(3) Uani 1 1 d . . . . .
O7 O 0.23810(12) 0.4366(2) 0.95439(12) 0.0440(12) Uani 1 1 d . . . . .
Ti8 Ti 0.19996(3) 0.34446(7) 1.03508(3) 0.0427(3) Uani 1 1 d . . . . .
O8 O 0.15496(12) 0.3360(2) 0.99906(13) 0.0465(12) Uani 1 1 d . . . . .
Ti9 Ti 0.16393(3) 0.16738(7) 0.89377(3) 0.0453(4) Uani 1 1 d . . . . .
O6AA O 0.24250(12) 0.2982(2) 0.94732(12) 0.0406(11) Uani 1 1 d . . . . .
Ti10 Ti 0.07219(4) 0.31363(8) 0.93071(4) 0.0538(4) Uani 1 1 d . . . . .
O10 O 0.33855(12) 0.2991(2) 1.01159(12) 0.0420(12) Uani 1 1 d . . . . .
Ti11 Ti 0.34441(4) 0.46230(7) 1.07182(4) 0.0479(4) Uani 1 1 d . . . . .
Ti12 Ti 0.27952(4) 0.55674(7) 1.06109(4) 0.0525(4) Uani 1 1 d . . . . .
O0BA O 0.27645(12) 0.4906(2) 1.02218(12) 0.0435(12) Uani 1 1 d . . . . .
Ti13 Ti 0.44226(4) 0.36114(8) 1.06072(4) 0.0531(4) Uani 1 1 d . . . . .
Ti14 Ti 0.41345(4) 0.44795(8) 1.11882(4) 0.0536(4) Uani 1 1 d . . . . .
O14 O 0.29484(11) 0.2430(2) 0.94411(12) 0.0403(11) Uani 1 1 d . . . . .
O8AA O 0.15832(12) 0.2243(2) 0.92314(12) 0.0464(12) Uani 1 1 d . . . . .
O16 O 0.25904(13) 0.4867(2) 1.07320(13) 0.0484(13) Uani 1 1 d . . . . .
O17 O 0.11443(12) 0.3068(3) 0.93396(13) 0.0507(13) Uani 1 1 d . . . . .
O18 O 0.30953(12) 0.3986(2) 1.07625(12) 0.0452(12) Uani 1 1 d . . . . .
O3AA O 0.43451(13) 0.3907(3) 1.09866(14) 0.0569(14) Uani 1 1 d . . . . .
O21 O 0.28668(14) 0.5267(3) 0.95841(14) 0.0555(14) Uani 1 1 d . . . . .
N22 N 0.25452(16) 0.3180(3) 0.88023(16) 0.0478(16) Uani 1 1 d . . . . .
O24 O 0.18650(13) 0.3966(3) 1.06288(13) 0.0547(14) Uani 1 1 d . . . . .
O25 O 0.48943(14) 0.3591(3) 1.08052(16) 0.0678(17) Uani 1 1 d . . . . .
O26 O 0.27560(16) 0.6216(3) 1.09163(16) 0.0646(16) Uani 1 1 d . . . . .
N27 N 0.2925(2) 0.6321(3) 1.0278(2) 0.064(2) Uani 1 1 d . . . . .
O28 O 0.06200(14) 0.2304(3) 0.94100(15) 0.0600(15) Uani 1 1 d . . . . .
N29 N 0.36414(16) 0.4718(4) 0.97460(18) 0.0534(17) Uani 1 1 d . . . . .
O30 O 0.32410(14) 0.5351(3) 1.08227(14) 0.0567(14) Uani 1 1 d . . . . .
O5AA O 0.38643(13) 0.5011(3) 1.08376(14) 0.0548(14) Uani 1 1 d . . . . .
N33 N 0.39940(17) 0.5058(3) 1.15936(18) 0.0578(18) Uani 1 1 d . . . . .
N34 N 0.25521(17) 0.1875(3) 0.86908(17) 0.0516(17) Uani 1 1 d . . . . .
O9AA O 0.08543(15) 0.3497(3) 0.97933(15) 0.0664(16) Uani 1 1 d . . . . .
C3BA C 0.2640(2) 0.2279(4) 0.8477(2) 0.056(2) Uani 1 1 d . . . . .
N37 N 0.43143(16) 0.3880(4) 1.16920(17) 0.0580(18) Uani 1 1 d . . . . .
N38 N 0.36018(16) 0.3453(4) 0.95375(17) 0.0542(17) Uani 1 1 d . . . . .
N39 N 0.45061(17) 0.4677(4) 1.04243(19) 0.0625(19) Uani 1 1 d . . . . .
C40 C 0.5171(2) 0.3842(5) 1.1052(2) 0.056(2) Uani 1 1 d . . . . .
C41 C 0.2710(2) 0.5626(4) 0.9283(2) 0.054(2) Uani 1 1 d . . . . .
N42 N 0.13070(17) 0.2283(4) 0.84854(17) 0.0563(18) Uani 1 1 d . . . . .
N43 N 0.44657(17) 0.3527(4) 1.00672(19) 0.064(2) Uani 1 1 d . . . . .
C44 C 0.2550(2) 0.3843(4) 0.8865(2) 0.057(2) Uani 1 1 d . . . . .
H44A H 0.2481 0.3994 0.9041 0.068 Uiso 1 1 calc R U . . .
N45 N 0.16296(17) 0.1172(4) 0.84332(17) 0.0545(17) Uani 1 1 d . . . . .
O46 O 0.45100(14) 0.5035(3) 1.13857(15) 0.0668(16) Uani 1 1 d . . . . .
C48 C 0.4276(2) 0.4171(5) 1.1974(2) 0.056(2) Uani 1 1 d . . . . .
C49 C 0.1317(2) 0.2165(5) 0.8170(2) 0.061(2) Uani 1 1 d . . . . .
C50 C 0.2346(3) 0.6329(4) 0.9949(2) 0.068(3) Uani 1 1 d . . . . .
C51 C 0.3648(2) 0.4609(5) 0.9423(2) 0.063(2) Uani 1 1 d . . . . .
N52 N 0.2320(2) 0.5896(4) 1.0184(2) 0.064(2) Uani 1 1 d . . . . .
C53 C 0.2646(2) 0.2979(4) 0.8540(2) 0.056(2) Uani 1 1 d . . . . .
C54 C 0.2546(2) 0.1227(5) 0.8639(2) 0.063(2) Uani 1 1 d . . . . .
H54A H 0.2492 0.0949 0.8792 0.076 Uiso 1 1 calc R U . . .
C55 C 0.5476(2) 0.3546(5) 1.1103(3) 0.072(3) Uani 1 1 d . . . . .
H55A H 0.5484 0.3175 1.0968 0.086 Uiso 1 1 calc R U . . .
C56 C 0.1475(2) 0.1553(5) 0.81330(19) 0.059(2) Uani 1 1 d . . . . .
C57 C 0.2670(3) 0.6562(4) 0.9998(3) 0.068(3) Uani 1 1 d . . . . .
C58 C 0.4113(2) 0.4795(5) 1.1923(2) 0.060(2) Uani 1 1 d . . . . .
C59 C 0.2024(3) 0.5663(5) 1.0140(3) 0.076(3) Uani 1 1 d . . . . .
H59A H 0.2007 0.5359 1.0304 0.091 Uiso 1 1 calc R U . . .
C60 C 0.1766(2) 0.0589(5) 0.8409(2) 0.066(3) Uani 1 1 d . . . . .
H60A H 0.1863 0.0325 0.8610 0.080 Uiso 1 1 calc R U . . .
C61 C 0.3616(2) 0.3929(5) 0.9308(2) 0.063(2) Uani 1 1 d . . . . .
C62 C 0.3703(2) 0.5340(5) 0.9879(3) 0.069(3) Uani 1 1 d . . . . .
H62A H 0.3700 0.5419 1.0102 0.083 Uiso 1 1 calc R U . . .
C63 C 0.3848(2) 0.5667(5) 1.1540(3) 0.071(3) Uani 1 1 d . . . . .
H63A H 0.3771 0.5853 1.1315 0.085 Uiso 1 1 calc R U . . .
C64 C 0.5168(2) 0.4396(5) 1.1254(2) 0.070(3) Uani 1 1 d . . . . .
H64A H 0.4967 0.4599 1.1228 0.084 Uiso 1 1 calc R U . . .
C66 C 0.1150(2) 0.2836(5) 0.8519(2) 0.064(2) Uani 1 1 d . . . . .
H66A H 0.1136 0.2926 0.8736 0.077 Uiso 1 1 calc R U . . .
C67 C 0.3769(3) 0.5867(5) 0.9699(3) 0.083(3) Uani 1 1 d . . . . .
H67A H 0.3820 0.6289 0.9804 0.100 Uiso 1 1 calc R U . . .
C68 C 0.3693(3) 0.5116(7) 0.9212(3) 0.084(3) Uani 1 1 d . . . . .
C69 C 0.0500(3) 0.3986(7) 1.0045(3) 0.107(4) Uani 1 1 d . . . . .
H69A H 0.0393 0.3579 1.0038 0.128 Uiso 1 1 calc R U . . .
C70 C 0.4405(2) 0.3873(6) 1.2313(2) 0.071(3) Uani 1 1 d . . . . .
C72 C 0.4509(2) 0.4114(6) 0.9916(2) 0.073(3) Uani 1 1 d . . . . .
C73 C 0.0763(3) 0.4025(5) 0.9930(3) 0.078(3) Uani 1 1 d . . . . .
C74 C 0.4531(2) 0.4727(6) 1.0108(2) 0.066(3) Uani 1 1 d . . . . .
C75 C 0.4359(3) 0.4211(7) 1.2595(3) 0.091(3) Uani 1 1 d . . . . .
H75A H 0.4434 0.4011 1.2817 0.109 Uiso 1 1 calc R U . . .
C76 C 0.4468(2) 0.3295(5) 1.1734(2) 0.065(2) Uani 1 1 d . . . . .
H76A H 0.4488 0.3091 1.1538 0.078 Uiso 1 1 calc R U . . .
C77 C 0.0151(3) 0.4184(7) 0.9135(3) 0.088(3) Uani 1 1 d . . . . .
N78 N 0.0706(2) 0.4242(4) 0.9166(2) 0.078(2) Uani 1 1 d . . . . .
C79 C 0.3759(3) 0.5768(7) 0.9364(4) 0.100(4) Uani 1 1 d . . . . .
H79A H 0.3795 0.6127 0.9238 0.120 Uiso 1 1 calc R U . . .
C80 C 0.3585(2) 0.2801(5) 0.9439(3) 0.071(3) Uani 1 1 d . . . . .
H80A H 0.3582 0.2469 0.9597 0.085 Uiso 1 1 calc R U . . .
C81 C 0.0955(3) 0.4571(6) 0.9139(3) 0.095(4) Uani 1 1 d . . . . .
H81A H 0.1156 0.4348 0.9189 0.114 Uiso 1 1 calc R U . . .
C83 C 0.4524(2) 0.5247(5) 1.0600(3) 0.070(3) Uani 1 1 d . . . . .
H83A H 0.4495 0.5224 1.0813 0.084 Uiso 1 1 calc R U . . .
C84 C 0.2653(3) 0.4310(5) 0.8679(3) 0.081(3) Uani 1 1 d . . . . .
H84A H 0.2655 0.4766 0.8732 0.097 Uiso 1 1 calc R U . . .
C86 C 0.3925(3) 0.5768(7) 1.2150(3) 0.098(4) Uani 1 1 d . . . . .
H86A H 0.3903 0.6010 1.2334 0.117 Uiso 1 1 calc R U . . .
C87 C 0.4211(3) 0.4811(7) 1.2549(3) 0.097(4) Uani 1 1 d . . . . .
H87A H 0.4193 0.5028 1.2742 0.116 Uiso 1 1 calc R U . . .
C88 C 0.4522(3) 0.4126(8) 0.9575(3) 0.090(4) Uani 1 1 d . . . . .
C90 C 0.3294(4) 0.6979(7) 1.0109(4) 0.110(4) Uani 1 1 d . . . . .
H90A H 0.3511 0.7125 1.0156 0.132 Uiso 1 1 calc R U . . .
C91 C 0.2374(3) 0.5605(5) 0.9105(3) 0.078(3) Uani 1 1 d . . . . .
H91A H 0.2245 0.5335 0.9189 0.094 Uiso 1 1 calc R U . . .
C92 C 0.2889(3) 0.6036(5) 0.9154(3) 0.076(3) Uani 1 1 d . . . . .
H92A H 0.3119 0.6054 0.9270 0.091 Uiso 1 1 calc R U . . .
C93 C 0.3229(3) 0.6505(5) 1.0332(3) 0.088(3) Uani 1 1 d . . . . .
H93A H 0.3405 0.6321 1.0520 0.105 Uiso 1 1 calc R U . . .
C94 C 0.2708(3) 0.1332(6) 0.8151(3) 0.088(3) Uani 1 1 d . . . . .
H94A H 0.2753 0.1147 0.7965 0.105 Uiso 1 1 calc R U . . .
C95 C 0.0927(4) 0.4642(6) 0.9961(4) 0.114(4) Uani 1 1 d . . . . .
H95A H 0.1107 0.4669 0.9893 0.136 Uiso 1 1 calc R U . . .
C96 C 0.3585(3) 0.3080(8) 0.8878(3) 0.102(4) Uani 1 1 d . . . . .
H96A H 0.3574 0.2949 0.8656 0.122 Uiso 1 1 calc R U . . .
N97 N 0.0215(2) 0.3539(5) 0.9232(2) 0.073(2) Uani 1 1 d . . . . .
C98 C 0.1200(4) 0.2376(8) 0.7550(3) 0.108(4) Uani 1 1 d . . . . .
H98A H 0.1118 0.2660 0.7356 0.130 Uiso 1 1 calc R U . . .
C99 C 0.4079(3) 0.5125(6) 1.2214(3) 0.078(3) Uani 1 1 d . . . . .
C100 C 0.1768(3) 0.0363(6) 0.8088(3) 0.089(3) Uani 1 1 d . . . . .
H10A H 0.1864 -0.0050 0.8077 0.107 Uiso 1 1 calc R U . . .
C101 C 0.5465(3) 0.4650(6) 1.1497(2) 0.085(3) Uani 1 1 d . . . . .
H10B H 0.5462 0.5031 1.1628 0.102 Uiso 1 1 calc R U . . .
C102 C 0.5770(3) 0.3796(7) 1.1353(3) 0.092(4) Uani 1 1 d . . . . .
H10C H 0.5971 0.3586 1.1387 0.111 Uiso 1 1 calc R U . . .
C103 C 0.2749(3) 0.3427(5) 0.8338(2) 0.074(3) Uani 1 1 d . . . . .
C104 C 0.5765(3) 0.4345(8) 1.1547(3) 0.095(4) Uani 1 1 d . . . . .
H10D H 0.5962 0.4515 1.1712 0.114 Uiso 1 1 calc R U . . .
C105 C 0.4569(2) 0.3255(6) 1.2352(3) 0.079(3) Uani 1 1 d . . . . .
H10E H 0.4653 0.3040 1.2570 0.095 Uiso 1 1 calc R U . . .
C107 C 0.4483(3) 0.3528(9) 0.9394(3) 0.110(5) Uani 1 1 d . . . . .
H10F H 0.4485 0.3517 0.9168 0.133 Uiso 1 1 calc R U . . .
C108 C 0.4573(3) 0.4786(9) 0.9440(3) 0.105(4) Uani 1 1 d . . . . .
H10G H 0.4580 0.4814 0.9216 0.126 Uiso 1 1 calc R U . . .
C109 C 0.1171(3) 0.2584(7) 0.7870(2) 0.085(3) Uani 1 1 d . . . . .
C110 C 0.3574(3) 0.2613(6) 0.9110(3) 0.092(4) Uani 1 1 d . . . . .
H11A H 0.3557 0.2160 0.9048 0.110 Uiso 1 1 calc R U . . .
C112 C 0.2119(5) 0.7040(7) 0.9423(3) 0.112(5) Uani 1 1 d . . . . .
H11B H 0.1937 0.7205 0.9235 0.134 Uiso 1 1 calc R U . . .
C113 C 0.4614(3) 0.5920(6) 1.0163(4) 0.094(4) Uani 1 1 d . . . . .
H11C H 0.4654 0.6331 1.0078 0.113 Uiso 1 1 calc R U . . .
C116 C 0.2218(3) 0.5982(6) 0.8798(3) 0.098(4) Uani 1 1 d . . . . .
H11D H 0.1988 0.5962 0.8681 0.118 Uiso 1 1 calc R U . . .
C118 C 0.4607(3) 0.5339(8) 0.9629(4) 0.102(4) Uani 1 1 d . . . . .
H11E H 0.4647 0.5744 0.9538 0.122 Uiso 1 1 calc R U . . .
C119 C 0.4584(3) 0.5889(6) 1.0484(3) 0.093(4) Uani 1 1 d . . . . .
H11F H 0.4403 0.6185 1.0476 0.111 Uiso 1 1 calc R U . . .
H11G H 0.4786 0.6067 1.0661 0.111 Uiso 1 1 calc R U . . .
C120 C 0.2737(4) 0.6425(6) 0.8856(3) 0.101(4) Uani 1 1 d . . . . .
H12A H 0.2864 0.6718 0.8782 0.122 Uiso 1 1 calc R U . . .
C121 C 0.0930(4) 0.5254(7) 0.9037(4) 0.132(5) Uani 1 1 d . . . . .
H12B H 0.1108 0.5477 0.9012 0.158 Uiso 1 1 calc R U . . .
C123 C 0.3634(4) 0.4300(9) 0.8752(3) 0.114(5) Uani 1 1 d . . . . .
H12C H 0.3611 0.4201 0.8522 0.136 Uiso 1 1 calc R U . . .
C124 C 0.4664(3) 0.5551(6) 1.1591(3) 0.081(3) Uani 1 1 d . . . . .
C126 C 0.3684(3) 0.4941(8) 0.8866(3) 0.112(5) Uani 1 1 d . . . . .
H12D H 0.3713 0.5274 0.8721 0.134 Uiso 1 1 calc R U . . .
C128 C 0.3810(3) 0.6029(6) 1.1816(3) 0.088(3) Uani 1 1 d . . . . .
H12E H 0.3707 0.6447 1.1771 0.105 Uiso 1 1 calc R U . . .
C129 C 0.4585(3) 0.5339(7) 0.9965(3) 0.082(3) Uani 1 1 d . . . . .
C130 C 0.4911(3) 0.5440(8) 1.1911(3) 0.113(5) Uani 1 1 d . . . . .
H13A H 0.4969 0.5005 1.1996 0.136 Uiso 1 1 calc R U . . .
C132 C 0.4601(2) 0.2971(5) 1.2058(3) 0.076(3) Uani 1 1 d . . . . .
H13B H 0.4713 0.2564 1.2078 0.092 Uiso 1 1 calc R U . . .
C133 C 0.4430(2) 0.2965(6) 0.9893(3) 0.081(3) Uani 1 1 d . . . . .
H13C H 0.4397 0.2567 0.9995 0.097 Uiso 1 1 calc R U . . .
C136 C 0.0362(5) 0.5236(9) 0.9005(5) 0.142(6) Uani 1 1 d . . . . .
C137 C -0.0026(3) 0.3191(7) 0.9256(3) 0.097(4) Uani 1 1 d . . . . .
H13D H 0.0016 0.2745 0.9329 0.116 Uiso 1 1 calc R U . . .
C143 C 0.1486(3) 0.1357(6) 0.7806(2) 0.080(3) Uani 1 1 d . . . . .
C144 C 0.0416(4) 0.4563(6) 0.9104(3) 0.093(4) Uani 1 1 d . . . . .
C146 C 0.3026(6) 0.7225(6) 0.9814(4) 0.127(7) Uani 1 1 d . . . . .
H14A H 0.3063 0.7526 0.9659 0.153 Uiso 1 1 calc R U . . .
C149 C 0.2751(3) 0.4106(5) 0.8417(3) 0.086(3) Uani 1 1 d . . . . .
H14B H 0.2819 0.4422 0.8291 0.103 Uiso 1 1 calc R U . . .
C151 C 0.2839(4) 0.2501(7) 0.8003(3) 0.106(4) Uani 1 1 d . . . . .
H15A H 0.2903 0.2347 0.7824 0.127 Uiso 1 1 calc R U . . .
C152 C 0.2425(5) 0.7262(6) 0.9471(3) 0.118(6) Uani 1 1 d . . . . .
H15B H 0.2451 0.7578 0.9316 0.142 Uiso 1 1 calc R U . . .
C154 C 0.4568(4) 0.6210(8) 1.1478(5) 0.140(6) Uani 1 1 d . . . . .
H15C H 0.4335 0.6259 1.1443 0.168 Uiso 1 1 calc R U . . .
H15D H 0.4582 0.6263 1.1248 0.168 Uiso 1 1 calc R U . . .
C155 C 0.1339(4) 0.1791(9) 0.7514(3) 0.117(5) Uani 1 1 d . . . . .
H15E H 0.1338 0.1670 0.7295 0.141 Uiso 1 1 calc R U . . .
C156 C 0.1629(3) 0.0741(7) 0.7791(3) 0.095(4) Uani 1 1 d . . . . .
H15F H 0.1629 0.0585 0.7577 0.114 Uiso 1 1 calc R U . . .
C162 C 0.2403(4) 0.6380(7) 0.8672(3) 0.111(5) Uani 1 1 d . . . . .
H16A H 0.2302 0.6617 0.8462 0.133 Uiso 1 1 calc R U . . .
C167 C -0.0176(5) 0.4453(10) 0.9056(4) 0.136(6) Uani 1 1 d . . . . .
C170 C 0.3615(3) 0.3783(7) 0.8972(3) 0.089(3) Uani 1 1 d . . . . .
C172 C -0.0342(4) 0.3435(10) 0.9181(5) 0.139(7) Uani 1 1 d . . . . .
H17A H -0.0503 0.3144 0.9197 0.167 Uiso 1 1 calc R U . . .
C175 C 0.4440(3) 0.2952(8) 0.9553(3) 0.110(4) Uani 1 1 d . . . . .
H17B H 0.4417 0.2544 0.9435 0.132 Uiso 1 1 calc R U . . .
C177 C 0.1733(3) 0.5848(7) 0.9856(4) 0.109(4) Uani 1 1 d . . . . .
H17C H 0.1527 0.5668 0.9831 0.131 Uiso 1 1 calc R U . . .
O184 O 0.1565(3) 0.4584(5) 0.8929(3) 0.145(4) Uani 1 1 d . . . . .
C407 C 0.1443(5) 0.4955(10) 0.8341(6) 0.174(8) Uani 1 1 d . . . . .
C210 C 0.1601(4) 0.4472(9) 0.8608(4) 0.121(5) Uani 1 1 d . . . . .
O213 O 0.33464(12) 0.4445(2) 1.02423(13) 0.0470(12) Uani 1 1 d . . . . .
O220 O 0.37061(12) 0.3991(3) 1.10826(12) 0.0487(13) Uani 1 1 d . . . . .
C245 C 0.0639(6) 0.5569(8) 0.8978(5) 0.165(8) Uani 1 1 d . . . . .
H24A H 0.0619 0.6022 0.8916 0.198 Uiso 1 1 calc R U . . .
C253 C 0.1761(4) 0.3902(10) 0.8563(5) 0.131(5) Uani 1 1 d . . . . .
O267 O 0.25166(12) 0.1546(2) 0.93351(12) 0.0428(12) Uani 1 1 d . . . . .
C1D C -0.0419(4) 0.4024(15) 0.9094(6) 0.173(10) Uani 1 1 d . . . . .
H1DA H -0.0632 0.4181 0.9055 0.208 Uiso 1 1 calc R U . . .
O0AA O 0.19974(12) 0.2200(2) 0.88798(12) 0.0446(12) Uani 1 1 d . . . . .
O1AA O 0.05321(14) 0.3059(3) 0.88049(15) 0.0657(16) Uani 1 1 d . . . . .
C8AA C 0.2737(3) 0.2031(6) 0.8206(3) 0.081(3) Uani 1 1 d . . . . .
C9DA C 0.2714(4) 0.7016(5) 0.9760(3) 0.094(4) Uani 1 1 d . . . . .
C0AA C 0.1759(4) 0.6300(7) 0.9619(4) 0.120(6) Uani 1 1 d . . . . .
H0AA H 0.1570 0.6439 0.9431 0.144 Uiso 1 1 calc R U . . .
C1FA C 0.1005(3) 0.3286(5) 0.8242(3) 0.085(3) Uani 1 1 d . . . . .
H1FA H 0.0899 0.3669 0.8277 0.102 Uiso 1 1 calc R U . . .
C14 C 0.1018(3) 0.3173(6) 0.7923(3) 0.087(3) Uani 1 1 d . . . . .
H14C H 0.0926 0.3481 0.7741 0.104 Uiso 1 1 calc R U . . .
C0BA C 0.2844(3) 0.3163(7) 0.8070(3) 0.099(4) Uani 1 1 d . . . . .
H0BA H 0.2913 0.3459 0.7936 0.119 Uiso 1 1 calc R U . . .
C0DA C 0.2617(3) 0.0924(5) 0.8365(2) 0.078(3) Uani 1 1 d . . . . .
H0DA H 0.2601 0.0460 0.8331 0.093 Uiso 1 1 calc R U . . .
C20 C 0.2069(4) 0.6556(6) 0.9655(3) 0.093(4) Uani 1 1 d . . . . .
C1AA C 0.1785(5) 0.3799(12) 0.8239(6) 0.166(8) Uani 1 1 d . . . . .
C4EA C 0.0235(2) 0.3162(6) 0.8544(3) 0.075(3) Uani 1 1 d . . . . .
C5FA C -0.0027(3) 0.2717(7) 0.8488(3) 0.103(4) Uani 1 1 d . . . . .
H5FA H 0.0007 0.2337 0.8630 0.123 Uiso 1 1 calc R U . . .
C6AA C -0.0388(5) 0.3343(13) 0.8022(5) 0.179(10) Uani 1 1 d . . . . .
H6AA H -0.0600 0.3411 0.7849 0.215 Uiso 1 1 calc R U . A 2
C7DA C 0.0400(5) 0.4570(13) 1.0172(5) 0.174(9) Uani 1 1 d . . . . .
H7DA H 0.0222 0.4557 1.0245 0.209 Uiso 1 1 calc R U . . .
C3AA C 0.0831(6) 0.5207(10) 1.0088(5) 0.174(9) Uani 1 1 d . . . . .
H3AA H 0.0945 0.5610 1.0104 0.209 Uiso 1 1 calc R U . . .
C1CA C -0.0327(4) 0.2821(11) 0.8236(5) 0.157(7) Uani 1 1 d . . . . .
H1CA H -0.0497 0.2518 0.8211 0.189 Uiso 1 1 calc R U . . .
C6CA C 0.0573(8) 0.5173(14) 1.0188(8) 0.227(16) Uani 1 1 d . . . . .
H6CA H 0.0506 0.5560 1.0270 0.273 Uiso 1 1 calc R U . . .
C5AA C 0.0185(4) 0.3702(7) 0.8325(3) 0.107(4) Uani 1 1 d . . . . .
H5AA H 0.0356 0.4006 0.8351 0.128 Uiso 1 1 calc R U . B 2
C4AB C -0.0133(5) 0.3785(11) 0.8058(5) 0.169(8) Uani 1 1 d . . . C 2
H4AA H -0.0172 0.4145 0.7902 0.202 Uiso 1 1 calc R U . C 2
O4AA O 0.3064(6) 0.5351(13) 0.7923(5) 0.278(12) Uani 1 1 d . . . . .
C4AA C -0.0205(6) 0.5126(14) 0.8972(8) 0.200(12) Uani 1 1 d . . . . .
H4AB H -0.0408 0.5329 0.8938 0.239 Uiso 1 1 calc R U . D 2
C7AB C 0.0024(7) 0.5505(11) 0.8936(6) 0.193(11) Uani 1 1 d . . . E 2
H7AA H -0.0025 0.5951 0.8866 0.231 Uiso 1 1 calc R U . E 2
C2EA C 0.1506(7) 0.4820(15) 0.8011(5) 0.197(12) Uani 1 1 d . . . F 2
C0AB C 0.1638(9) 0.4224(18) 0.7961(9) 0.226(14) Uani 1 1 d . . . F 2
C8 C 0.4746(7) 0.6753(9) 1.1694(7) 0.200(11) Uani 1 1 d . . . . .
H8A H 0.4699 0.7194 1.1613 0.239 Uiso 1 1 calc R U . . .
C7EA C 0.4975(9) 0.6634(17) 1.2006(9) 0.243(18) Uani 1 1 d . . . . .
H7EA H 0.5069 0.6993 1.2157 0.291 Uiso 1 1 calc R U . . .
C10 C 0.5079(5) 0.6006(14) 1.2114(6) 0.192(12) Uani 1 1 d . . . . .
H10H H 0.5262 0.5940 1.2323 0.231 Uiso 1 1 calc R U . . .
Cl1 Cl 0.34592(16) 0.4304(3) 0.77796(13) 0.201(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4267(9) 0.7634(5) 1.0826(4) 1.01(4) Uani 1 1 d . . . . .
O5A O 0.4551(13) 0.7801(14) 1.0242(12) 0.53(3) Uani 1 1 d . . . . .
C125 C 0.1699(3) 0.4350(7) 1.0779(3) 0.113(5) Uani 1 1 d G . . . .
C18B C 0.1399(3) 0.4135(7) 1.0791(4) 0.249(14) Uani 1 1 d G . . . .
H18A H 0.1303 0.3735 1.0681 0.299 Uiso 1 1 calc R U . . .
C7 C 0.1242(3) 0.4517(10) 1.0966(5) 0.300(18) Uani 1 1 d G . . . .
H7A H 0.1041 0.4372 1.0974 0.360 Uiso 1 1 calc R U . . .
C9AA C 0.1386(5) 0.5114(10) 1.1131(4) 0.36(2) Uani 1 1 d G . . . .
H9AA H 0.1281 0.5370 1.1248 0.427 Uiso 1 1 calc R U . . .
C2BA C 0.1686(5) 0.5330(7) 1.1119(5) 0.36(2) Uani 1 1 d G . . . .
H2BA H 0.1782 0.5730 1.1229 0.427 Uiso 1 1 calc R U . . .
C2CC C 0.1843(3) 0.4948(7) 1.0944(4) 0.215(11) Uani 1 1 d G . . . .
H2CA H 0.2043 0.5092 1.0936 0.258 Uiso 1 1 calc R U . . .
C302 C 0.3653(6) 0.8158(13) 0.9621(9) 0.90(10) Uiso 1 1 d G . . . .
C5BA C 0.3921(8) 0.8008(11) 0.9932(6) 0.30(2) Uani 1 1 d G . . . .
C6A C 0.4193(6) 0.7656(12) 0.9919(6) 0.67(9) Uani 1 1 d G . . . .
C15D C 0.4196(6) 0.7454(13) 0.9595(8) 0.22(3) Uani 0.5 1 d G . P . .
C403 C 0.3928(8) 0.7603(12) 0.9285(6) 0.213(10) Uiso 1 1 d G . . . .
C2AA C 0.3657(6) 0.7955(14) 0.9298(7) 0.41(3) Uani 1 1 d G . . . .
C145 C 0.2686(3) 0.6345(5) 1.1196(2) 0.083(3) Uani 1 1 d G . . . .
C52 C 0.2356(2) 0.6419(7) 1.1160(3) 0.198(9) Uani 1 1 d G . . . .
H52A H 0.2185 0.6348 1.0941 0.238 Uiso 1 1 calc R U . . .
C17 C 0.2282(3) 0.6600(8) 1.1449(5) 0.289(17) Uani 1 1 d G . . . .
H17D H 0.2061 0.6650 1.1424 0.347 Uiso 1 1 calc R U . . .
C5BD C 0.2537(5) 0.6706(7) 1.1775(4) 0.224(14) Uani 1 1 d G . . . .
H5BA H 0.2488 0.6827 1.1969 0.269 Uiso 1 1 calc R U . . .
C27 C 0.2867(4) 0.6631(8) 1.1812(2) 0.243(14) Uani 1 1 d G . . . .
H27A H 0.3038 0.6702 1.2030 0.292 Uiso 1 1 calc R U . . .
C6 C 0.2942(2) 0.6451(7) 1.1523(3) 0.191(9) Uani 1 1 d G . . . .
H6A H 0.3162 0.6401 1.1547 0.229 Uiso 1 1 calc R U . . .
C5DA C 0.2719(5) 0.5339(12) 0.7766(6) 0.24(2) Uani 1 1 d G . . . .
C8DA C 0.2618(7) 0.4862(10) 0.7498(7) 0.226(15) Uani 1 1 d G . . . .
C1BD C 0.2280(8) 0.4760(8) 0.7303(5) 0.30(2) Uani 1 1 d G . . . .
C2BD C 0.2045(5) 0.5136(12) 0.7377(6) 0.228(14) Uani 1 1 d G . . . .
C3BE C 0.2146(7) 0.5613(11) 0.7645(7) 0.221(13) Uani 1 1 d G . . . .
C4BC C 0.2484(8) 0.5715(9) 0.7840(4) 0.264(19) Uani 1 1 d G . . . .
O O 0.3642(7) 0.2795(12) 0.7985(7) 0.337(11) Uiso 1 1 d . . . . .
C203 C 0.4349(11) 0.2076(12) 0.8607(7) 0.325(17) Uiso 1 1 d G . . . .
C204 C 0.4589(6) 0.257(2) 0.8661(6) 0.38(2) Uiso 1 1 d G . . . .
C205 C 0.4504(7) 0.3184(15) 0.8486(8) 0.336(18) Uiso 1 1 d G . . . .
C206 C 0.4177(9) 0.3302(10) 0.8257(6) 0.239(11) Uiso 1 1 d G . . . .
C207 C 0.3937(5) 0.2806(18) 0.8202(5) 0.250(13) Uiso 1 1 d G . . . .
C208 C 0.4022(8) 0.2194(13) 0.8377(8) 0.38(2) Uiso 1 1 d G . . . .
C550 C 0.4245(5) 0.7773(13) 1.2065(14) 0.414 Uiso 1 1 d G U . . .
C501 C 0.4071(13) 0.7790(12) 1.2288(6) 0.400 Uiso 1 1 d G U . . .
C502 C 0.3728(13) 0.7886(13) 1.2148(12) 0.37(2) Uiso 1 1 d G . . . .
C503 C 0.3560(5) 0.7964(11) 1.1787(13) 0.310(16) Uiso 1 1 d G . . . .
C504 C 0.3734(11) 0.7947(11) 1.1564(6) 0.284(14) Uiso 1 1 d G . . . .
C505 C 0.4076(11) 0.7851(14) 1.1703(12) 0.48(3) Uiso 1 1 d G . . . .
C510 C 0.1954(5) 0.235(2) 0.7211(9) 0.39(2) Uiso 1 1 d G . . . .
C511 C 0.1782(9) 0.2045(10) 0.6886(12) 0.285(14) Uiso 1 1 d G . . . .
C512 C 0.1528(8) 0.239(2) 0.6626(6) 0.36(2) Uiso 1 1 d G . . . .
C513 C 0.1446(5) 0.304(2) 0.6691(9) 0.354(19) Uiso 1 1 d G . . . .
C514 C 0.1617(9) 0.3341(10) 0.7016(12) 0.321(16) Uiso 1 1 d G . . . .
C515 C 0.1871(8) 0.299(2) 0.7277(6) 0.302(15) Uiso 1 1 d G . . . .
O501 O 0.1668(8) 0.1402(18) 0.6675(9) 0.457(18) Uiso 1 1 d . . . . .
O500 O 0.3802(10) 0.773(2) 1.1172(12) 0.48(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O7AA 1.832(5) . ?
Ti1 O7 1.857(5) . ?
Ti1 O6AA 1.974(5) . ?
Ti1 O2AA 2.004(5) . ?
Ti1 O6 2.070(5) . ?
Ti1 O1 2.129(5) . ?
O1 Ti2 1.977(5) . ?
O1 Ti7 2.074(5) . ?
O1 Ti5 2.194(5) . ?
Ti2 O5 1.897(5) . ?
Ti2 O14 1.935(5) . ?
Ti2 O6 1.969(5) 7_557 ?
Ti2 O10 1.975(5) . ?
Ti2 O6AA 2.022(5) . ?
Ti2 Ti8 3.0180(19) 7_557 ?
Ti2 Ti6 3.1691(19) 7_557 ?
O2AA Ti8 1.965(5) . ?
O2AA Ti7 1.967(5) . ?
Ti3 O0AA 1.747(5) . ?
Ti3 O267 1.862(5) . ?
Ti3 O6AA 1.906(5) . ?
Ti3 O14 2.182(5) . ?
Ti3 N22 2.225(6) . ?
Ti3 N34 2.243(7) . ?
Ti3 Ti8 3.1113(19) 7_557 ?
O7AA Ti6 1.887(5) . ?
Ti4 O4 1.726(5) . ?
Ti4 O10 1.879(5) . ?
Ti4 O213 1.914(5) . ?
Ti4 O5 2.177(5) . ?
Ti4 N38 2.225(7) . ?
Ti4 N29 2.243(7) . ?
O4 Ti13 1.957(5) . ?
Ti5 O21 1.831(5) . ?
Ti5 O7 1.845(5) . ?
Ti5 O0BA 1.907(5) . ?
Ti5 O5 1.922(5) . ?
Ti5 O213 2.275(5) . ?
Ti6 O17 1.828(5) . ?
Ti6 O8AA 1.859(5) . ?
Ti6 O8 2.030(5) . ?
Ti6 O10 2.076(5) 7_557 ?
Ti6 O6 2.122(5) . ?
O6 Ti2 1.969(5) 7_557 ?
O6 Ti8 2.152(5) . ?
Ti7 O16 1.864(5) . ?
Ti7 O267 1.922(5) 7_557 ?
Ti7 O0BA 1.927(5) . ?
Ti7 O18 1.951(5) . ?
Ti8 O24 1.795(5) . ?
Ti8 O14 1.910(5) 7_557 ?
Ti8 O8 1.957(5) . ?
Ti8 O267 2.003(5) 7_557 ?
Ti9 O8AA 1.735(5) . ?
Ti9 O18 1.865(5) 7_557 ?
Ti9 O0AA 1.963(5) . ?
Ti9 O220 1.977(5) 7_557 ?
Ti9 N42 2.223(7) . ?
Ti9 N45 2.281(7) . ?
Ti10 O17 1.794(5) . ?
Ti10 O28 1.803(6) . ?
Ti10 O1AA 1.909(6) . ?
Ti10 O9AA 1.985(6) . ?
Ti10 N97 2.251(8) . ?
Ti10 N78 2.267(9) . ?
O10 Ti6 2.076(5) 7_557 ?
Ti11 O30 1.828(5) . ?
Ti11 O213 1.865(5) . ?
Ti11 O5AA 1.867(5) . ?
Ti11 O220 1.951(5) . ?
Ti11 O18 2.035(5) . ?
Ti11 Ti9 3.025(2) 7_557 ?
Ti12 O16 1.819(5) . ?
Ti12 O30 1.846(6) . ?
Ti12 O26 1.848(6) . ?
Ti12 O0BA 2.031(5) . ?
Ti12 N52 2.236(8) . ?
Ti12 N27 2.238(8) . ?
Ti13 O3AA 1.809(6) . ?
Ti13 O28 1.826(6) 7_557 ?
Ti13 O25 1.895(6) . ?
Ti13 N43 2.297(7) . ?
Ti13 N39 2.321(8) . ?
Ti14 O5AA 1.809(5) . ?
Ti14 O3AA 1.842(6) . ?
Ti14 O46 1.878(6) . ?
Ti14 O220 1.994(5) . ?
Ti14 N33 2.286(7) . ?
O14 Ti8 1.910(5) 7_557 ?
O18 Ti9 1.865(5) 7_557 ?
O21 C41 1.362(9) . ?
N22 C44 1.340(10) . ?
N22 C53 1.364(10) . ?
O24 C125 1.349(10) . ?
O25 C40 1.336(10) . ?
O26 C145 1.319(9) . ?
N27 C93 1.305(13) . ?
N27 C57 1.343(12) . ?
O28 Ti13 1.826(6) 7_557 ?
N29 C62 1.335(11) . ?
N29 C51 1.355(11) . ?
N33 C63 1.344(11) . ?
N33 C58 1.353(10) . ?
N34 C54 1.305(10) . ?
N34 C3BA 1.345(10) . ?
O9AA C73 1.320(11) . ?
C3BA C53 1.414(12) . ?
C3BA C8AA 1.416(12) . ?
N37 C76 1.319(11) . ?
N37 C48 1.357(10) . ?
N38 C80 1.350(11) . ?
N38 C61 1.352(11) . ?
N39 C83 1.328(12) . ?
N39 C74 1.346(11) . ?
C40 C64 1.381(13) . ?
C40 C55 1.393(12) . ?
C41 C91 1.361(13) . ?
C41 C92 1.365(12) . ?
N42 C66 1.329(11) . ?
N42 C49 1.330(11) . ?
N43 C133 1.302(12) . ?
N43 C72 1.365(12) . ?
C44 C84 1.380(12) . ?
N45 C60 1.323(11) . ?
N45 C56 1.381(10) . ?
O46 C124 1.334(11) . ?
C48 C58 1.405(12) . ?
C48 C70 1.416(12) . ?
C49 C109 1.419(13) . ?
C49 C56 1.433(13) . ?
C50 N52 1.330(12) . ?
C50 C20 1.413(14) . ?
C50 C57 1.421(14) . ?
C51 C68 1.388(13) . ?
C51 C61 1.420(13) . ?
N52 C59 1.309(12) . ?
C53 C103 1.403(12) . ?
C54 C0DA 1.409(12) . ?
C55 C102 1.388(13) . ?
C56 C143 1.415(12) . ?
C57 C9DA 1.394(13) . ?
C58 C99 1.415(12) . ?
C59 C177 1.404(15) . ?
C60 C100 1.391(13) . ?
C61 C170 1.405(13) . ?
C62 C67 1.372(13) . ?
C63 C128 1.400(13) . ?
C64 C101 1.391(13) . ?
C66 C1FA 1.394(12) . ?
C67 C79 1.370(16) . ?
C68 C79 1.418(16) . ?
C68 C126 1.444(17) . ?
C69 C73 1.393(15) . ?
C69 C7DA 1.41(2) . ?
C70 C105 1.396(14) . ?
C70 C75 1.415(14) . ?
C72 C88 1.422(13) . ?
C72 C74 1.433(14) . ?
C73 C95 1.399(16) . ?
C74 C129 1.408(14) . ?
C75 C87 1.333(15) . ?
C76 C132 1.389(12) . ?
C77 N97 1.338(14) . ?
C77 C144 1.424(17) . ?
C77 C167 1.433(18) . ?
N78 C81 1.305(14) . ?
N78 C144 1.345(14) . ?
C80 C110 1.382(13) . ?
C81 C121 1.411(17) . ?
C83 C119 1.417(14) . ?
C84 C149 1.356(13) . ?
C86 C128 1.368(15) . ?
C86 C99 1.419(15) . ?
C87 C99 1.417(14) . ?
C88 C107 1.375(17) . ?
C88 C108 1.472(18) . ?
C90 C146 1.410(19) . ?
C90 C93 1.415(17) . ?
C91 C116 1.395(14) . ?
C92 C120 1.382(14) . ?
C94 C0DA 1.360(14) . ?
C94 C8AA 1.404(14) . ?
C95 C3AA 1.365(19) . ?
C96 C110 1.342(16) . ?
C96 C170 1.442(17) . ?
N97 C137 1.292(14) . ?
C98 C155 1.344(17) . ?
C98 C109 1.423(16) . ?
C100 C156 1.362(15) . ?
C101 C104 1.379(15) . ?
C102 C104 1.354(16) . ?
C103 C149 1.389(14) . ?
C103 C0BA 1.411(14) . ?
C105 C132 1.387(14) . ?
C107 C175 1.363(18) . ?
C108 C118 1.321(17) . ?
C109 C14 1.404(15) . ?
C112 C152 1.340(19) . ?
C112 C20 1.427(18) . ?
C113 C119 1.375(16) . ?
C113 C129 1.388(16) . ?
C116 C162 1.363(17) . ?
C118 C129 1.413(16) . ?
C120 C162 1.361(17) . ?
C121 C245 1.35(2) . ?
C123 C126 1.347(18) . ?
C123 C170 1.387(16) . ?
C124 C130 1.361(15) . ?
C124 C154 1.398(17) . ?
C130 C10 1.42(2) . ?
C133 C175 1.412(15) . ?
C136 C144 1.389(19) . ?
C136 C245 1.41(2) . ?
C136 C7AB 1.49(3) . ?
C137 C172 1.374(17) . ?
C143 C156 1.383(15) . ?
C143 C155 1.413(17) . ?
C146 C9DA 1.35(2) . ?
C151 C0BA 1.343(15) . ?
C151 C8AA 1.430(15) . ?
C152 C9DA 1.443(19) . ?
C154 C8 1.42(2) . ?
C167 C4AA 1.37(3) . ?
C167 C1D 1.41(3) . ?
C172 C1D 1.23(3) . ?
C177 C0AA 1.360(19) . ?
O184 C210 1.401(17) . ?
C407 C210 1.42(2) . ?
C407 C2EA 1.50(3) . ?
C210 C253 1.38(2) . ?
O220 Ti9 1.977(5) 7_557 ?
C253 C1AA 1.38(2) . ?
O267 Ti7 1.922(5) 7_557 ?
O267 Ti8 2.003(5) 7_557 ?
O1AA C4EA 1.342(10) . ?
C0AA C20 1.392(19) . ?
C1FA C14 1.347(15) . ?
C1AA C0AB 1.37(3) . ?
C4EA C5AA 1.361(15) . ?
C4EA C5FA 1.392(15) . ?
C5FA C1CA 1.332(18) . ?
C6AA C1CA 1.32(2) . ?
C6AA C4AB 1.38(3) . ?
C7DA C6CA 1.40(3) . ?
C3AA C6CA 1.33(3) . ?
C5AA C4AB 1.409(19) . ?
O4AA C5DA 1.39(3) . ?
C4AA C7AB 1.30(3) . ?
C2EA C0AB 1.37(4) . ?
C8 C7EA 1.31(3) . ?
C7EA C10 1.34(4) . ?
C125 C18B 1.3900 . ?
C125 C2CC 1.3900 . ?
C18B C7 1.3900 . ?
C7 C9AA 1.3900 . ?
C9AA C2BA 1.3900 . ?
C2BA C2CC 1.3900 . ?
C302 C5BA 1.3900 . ?
C302 C2AA 1.3900 . ?
C6A C15D 1.3900 . ?
C15D C403 1.3900 . ?
C15D C2AA 2.4075 . ?
C403 C2AA 1.3900 . ?
C145 C52 1.3900 . ?
C145 C6 1.3900 . ?
C52 C17 1.3900 . ?
C17 C5BD 1.3900 . ?
C5BD C27 1.3900 . ?
C27 C6 1.3900 . ?
C5DA C8DA 1.3900 . ?
C5DA C4BC 1.3900 . ?
C8DA C1BD 1.3900 . ?
C1BD C2BD 1.3900 . ?
C2BD C3BE 1.3900 . ?
C3BE C4BC 1.3900 . ?
O C207 1.25(3) . ?
C203 C204 1.3900 . ?
C203 C208 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C206 C207 1.3900 . ?
C207 C208 1.3900 . ?
C550 C501 1.3900 . ?
C550 C505 1.3900 . ?
C501 C502 1.3900 . ?
C502 C503 1.3900 . ?
C503 C504 1.3900 . ?
C504 C505 1.3900 . ?
C504 O500 1.79(5) . ?
C510 C511 1.3900 . ?
C510 C515 1.3900 . ?
C511 C512 1.3900 . ?
C511 O501 1.52(4) . ?
C512 C513 1.3900 . ?
C513 C514 1.3900 . ?
C514 C515 1.3900 . ?

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
_geom_angle_publ_flag
O7AA Ti1 O7 105.8(2) . . ?
O7AA Ti1 O6AA 101.9(2) . . ?
O7 Ti1 O6AA 93.0(2) . . ?
O7AA Ti1 O2AA 99.4(2) . . ?
O7 Ti1 O2AA 94.1(2) . . ?
O6AA Ti1 O2AA 154.8(2) . . ?
O7AA Ti1 O6 81.1(2) . . ?
O7 Ti1 O6 170.6(2) . . ?
O6AA Ti1 O6 91.76(19) . . ?
O2AA Ti1 O6 78.34(19) . . ?
O7AA Ti1 O1 173.9(2) . . ?
O7 Ti1 O1 80.2(2) . . ?
O6AA Ti1 O1 78.13(18) . . ?
O2AA Ti1 O1 79.26(18) . . ?
O6 Ti1 O1 92.87(18) . . ?
Ti2 O1 Ti7 165.2(3) . . ?
Ti2 O1 Ti1 98.59(19) . . ?
Ti7 O1 Ti1 95.70(19) . . ?
Ti2 O1 Ti5 92.76(19) . . ?
Ti7 O1 Ti5 91.11(18) . . ?
Ti1 O1 Ti5 89.87(17) . . ?
O5 Ti2 O14 98.2(2) . . ?
O5 Ti2 O6 163.7(2) . 7_557 ?
O14 Ti2 O6 83.2(2) . 7_557 ?
O5 Ti2 O10 83.2(2) . . ?
O14 Ti2 O10 96.4(2) . . ?
O6 Ti2 O10 80.45(19) 7_557 . ?
O5 Ti2 O1 84.0(2) . . ?
O14 Ti2 O1 161.7(2) . . ?
O6 Ti2 O1 99.82(19) 7_557 . ?
O10 Ti2 O1 101.9(2) . . ?
O5 Ti2 O6AA 98.7(2) . . ?
O14 Ti2 O6AA 81.09(19) . . ?
O6 Ti2 O6AA 97.5(2) 7_557 . ?
O10 Ti2 O6AA 177.0(2) . . ?
O1 Ti2 O6AA 80.63(19) . . ?
O5 Ti2 Ti8 132.89(15) . 7_557 ?
O14 Ti2 Ti8 38.00(14) . 7_557 ?
O6 Ti2 Ti8 45.34(14) 7_557 7_557 ?
O10 Ti2 Ti8 85.86(15) . 7_557 ?
O1 Ti2 Ti8 143.06(15) . 7_557 ?
O6AA Ti2 Ti8 91.10(14) . 7_557 ?
O5 Ti2 Ti6 122.77(15) . 7_557 ?
O14 Ti2 Ti6 93.15(15) . 7_557 ?
O6 Ti2 Ti6 41.00(14) 7_557 7_557 ?
O10 Ti2 Ti6 39.69(14) . 7_557 ?
O1 Ti2 Ti6 100.93(14) . 7_557 ?
O6AA Ti2 Ti6 138.47(15) . 7_557 ?
Ti8 Ti2 Ti6 62.67(4) 7_557 7_557 ?
Ti8 O2AA Ti7 99.7(2) . . ?
Ti8 O2AA Ti1 106.3(2) . . ?
Ti7 O2AA Ti1 103.4(2) . . ?
O0AA Ti3 O267 94.7(2) . . ?
O0AA Ti3 O6AA 104.3(2) . . ?
O267 Ti3 O6AA 103.8(2) . . ?
O0AA Ti3 O14 170.0(2) . . ?
O267 Ti3 O14 75.3(2) . . ?
O6AA Ti3 O14 77.67(19) . . ?
O0AA Ti3 N22 105.9(2) . . ?
O267 Ti3 N22 149.1(2) . . ?
O6AA Ti3 N22 93.3(2) . . ?
O14 Ti3 N22 83.7(2) . . ?
O0AA Ti3 N34 91.2(2) . . ?
O267 Ti3 N34 84.8(2) . . ?
O6AA Ti3 N34 161.4(2) . . ?
O14 Ti3 N34 88.8(2) . . ?
N22 Ti3 N34 72.3(2) . . ?
O0AA Ti3 Ti8 132.65(17) . 7_557 ?
O267 Ti3 Ti8 37.96(15) . 7_557 ?
O6AA Ti3 Ti8 90.57(15) . 7_557 ?
O14 Ti3 Ti8 37.36(13) . 7_557 ?
N22 Ti3 Ti8 118.05(18) . 7_557 ?
N34 Ti3 Ti8 86.22(17) . 7_557 ?
Ti1 O7AA Ti6 108.4(2) . . ?
O4 Ti4 O10 102.0(2) . . ?
O4 Ti4 O213 105.6(2) . . ?
O10 Ti4 O213 102.2(2) . . ?
O4 Ti4 O5 175.4(2) . . ?
O10 Ti4 O5 78.33(19) . . ?
O213 Ti4 O5 78.7(2) . . ?
O4 Ti4 N38 96.8(2) . . ?
O10 Ti4 N38 93.8(2) . . ?
O213 Ti4 N38 148.8(2) . . ?
O5 Ti4 N38 78.6(2) . . ?
O4 Ti4 N29 90.4(2) . . ?
O10 Ti4 N29 162.6(2) . . ?
O213 Ti4 N29 85.8(2) . . ?
O5 Ti4 N29 88.3(2) . . ?
N38 Ti4 N29 72.5(3) . . ?
Ti4 O4 Ti13 172.1(3) . . ?
O21 Ti5 O7 95.6(2) . . ?
O21 Ti5 O0BA 101.9(2) . . ?
O7 Ti5 O0BA 98.8(2) . . ?
O21 Ti5 O5 102.3(2) . . ?
O7 Ti5 O5 100.2(2) . . ?
O0BA Ti5 O5 147.4(2) . . ?
O21 Ti5 O1 174.3(2) . . ?
O7 Ti5 O1 78.72(19) . . ?
O0BA Ti5 O1 80.27(19) . . ?
O5 Ti5 O1 77.82(18) . . ?
O21 Ti5 O213 100.1(2) . . ?
O7 Ti5 O213 164.2(2) . . ?
O0BA Ti5 O213 78.4(2) . . ?
O5 Ti5 O213 76.07(19) . . ?
O1 Ti5 O213 85.50(17) . . ?
Ti2 O5 Ti5 104.7(2) . . ?
Ti2 O5 Ti4 95.2(2) . . ?
Ti5 O5 Ti4 104.1(2) . . ?
O17 Ti6 O8AA 93.0(2) . . ?
O17 Ti6 O7AA 99.0(2) . . ?
O8AA Ti6 O7AA 94.8(2) . . ?
O17 Ti6 O8 86.2(2) . . ?
O8AA Ti6 O8 168.3(2) . . ?
O7AA Ti6 O8 96.9(2) . . ?
O17 Ti6 O10 108.8(2) . 7_557 ?
O8AA Ti6 O10 85.1(2) . 7_557 ?
O7AA Ti6 O10 152.2(2) . 7_557 ?
O8 Ti6 O10 84.1(2) . 7_557 ?
O17 Ti6 O6 162.2(2) . . ?
O8AA Ti6 O6 104.7(2) . . ?
O7AA Ti6 O6 78.46(19) . . ?
O8 Ti6 O6 76.71(19) . . ?
O10 Ti6 O6 74.71(18) 7_557 . ?
Ti2 O6 Ti1 160.8(3) 7_557 . ?
Ti2 O6 Ti6 101.5(2) 7_557 . ?
Ti1 O6 Ti6 92.05(18) . . ?
Ti2 O6 Ti8 94.06(19) 7_557 . ?
Ti1 O6 Ti8 97.62(19) . . ?
Ti6 O6 Ti8 97.80(19) . . ?
O16 Ti7 O267 97.3(2) . 7_557 ?
O16 Ti7 O0BA 81.7(2) . . ?
O267 Ti7 O0BA 176.8(2) 7_557 . ?
O16 Ti7 O18 93.2(2) . . ?
O267 Ti7 O18 90.3(2) 7_557 . ?
O0BA Ti7 O18 92.8(2) . . ?
O16 Ti7 O2AA 99.8(2) . . ?
O267 Ti7 O2AA 80.8(2) 7_557 . ?
O0BA Ti7 O2AA 96.4(2) . . ?
O18 Ti7 O2AA 165.1(2) . . ?
O16 Ti7 O1 164.7(2) . . ?
O267 Ti7 O1 98.0(2) 7_557 . ?
O0BA Ti7 O1 82.96(19) . . ?
O18 Ti7 O1 88.04(19) . . ?
O2AA Ti7 O1 81.44(19) . . ?
Ti5 O7 Ti1 111.2(2) . . ?
O24 Ti8 O14 104.7(2) . 7_557 ?
O24 Ti8 O8 93.1(2) . . ?
O14 Ti8 O8 100.0(2) 7_557 . ?
O24 Ti8 O2AA 102.6(2) . . ?
O14 Ti8 O2AA 146.1(2) 7_557 . ?
O8 Ti8 O2AA 98.1(2) . . ?
O24 Ti8 O267 95.9(2) . 7_557 ?
O14 Ti8 O267 78.8(2) 7_557 7_557 ?
O8 Ti8 O267 170.9(2) . 7_557 ?
O2AA Ti8 O267 78.9(2) . 7_557 ?
O24 Ti8 O6 170.5(2) . . ?
O14 Ti8 O6 79.02(18) 7_557 . ?
O8 Ti8 O6 77.54(19) . . ?
O2AA Ti8 O6 77.25(18) . . ?
O267 Ti8 O6 93.40(19) 7_557 . ?
Ti8 O8 Ti6 107.7(2) . . ?
O8AA Ti9 O18 102.5(2) . 7_557 ?
O8AA Ti9 O0AA 93.6(2) . . ?
O18 Ti9 O0AA 97.8(2) 7_557 . ?
O8AA Ti9 O220 99.2(2) . 7_557 ?
O18 Ti9 O220 80.0(2) 7_557 7_557 ?
O0AA Ti9 O220 167.1(2) . 7_557 ?
O8AA Ti9 N42 90.3(2) . . ?
O18 Ti9 N42 166.8(2) 7_557 . ?
O0AA Ti9 N42 84.4(2) . . ?
O220 Ti9 N42 95.0(2) 7_557 . ?
O8AA Ti9 N45 162.6(3) . . ?
O18 Ti9 N45 94.8(2) 7_557 . ?
O0AA Ti9 N45 82.2(2) . . ?
O220 Ti9 N45 85.3(2) 7_557 . ?
N42 Ti9 N45 72.6(3) . . ?
Ti3 O6AA Ti1 153.7(3) . . ?
Ti3 O6AA Ti2 103.9(2) . . ?
Ti1 O6AA Ti2 102.4(2) . . ?
O17 Ti10 O28 104.4(3) . . ?
O17 Ti10 O1AA 94.8(2) . . ?
O28 Ti10 O1AA 97.7(3) . . ?
O17 Ti10 O9AA 93.2(2) . . ?
O28 Ti10 O9AA 95.7(3) . . ?
O1AA Ti10 O9AA 162.1(3) . . ?
O17 Ti10 N97 163.1(3) . . ?
O28 Ti10 N97 92.5(3) . . ?
O1AA Ti10 N97 83.3(3) . . ?
O9AA Ti10 N97 84.4(3) . . ?
O17 Ti10 N78 91.4(3) . . ?
O28 Ti10 N78 164.3(3) . . ?
O1AA Ti10 N78 81.0(3) . . ?
O9AA Ti10 N78 82.8(3) . . ?
N97 Ti10 N78 71.7(4) . . ?
Ti4 O10 Ti2 102.9(2) . . ?
Ti4 O10 Ti6 152.6(3) . 7_557 ?
Ti2 O10 Ti6 102.9(2) . 7_557 ?
O30 Ti11 O213 117.2(2) . . ?
O30 Ti11 O5AA 97.1(2) . . ?
O213 Ti11 O5AA 99.4(2) . . ?
O30 Ti11 O220 121.5(2) . . ?
O213 Ti11 O220 120.8(2) . . ?
O5AA Ti11 O220 80.7(2) . . ?
O30 Ti11 O18 91.7(2) . . ?
O213 Ti11 O18 95.4(2) . . ?
O5AA Ti11 O18 157.0(2) . . ?
O220 Ti11 O18 76.6(2) . . ?
O30 Ti11 Ti9 114.24(19) . 7_557 ?
O213 Ti11 Ti9 107.82(16) . 7_557 ?
O5AA Ti11 Ti9 120.57(18) . 7_557 ?
O220 Ti11 Ti9 39.96(16) . 7_557 ?
O18 Ti11 Ti9 37.15(14) . 7_557 ?
O16 Ti12 O30 103.2(2) . . ?
O16 Ti12 O26 99.6(3) . . ?
O30 Ti12 O26 101.2(3) . . ?
O16 Ti12 O0BA 80.0(2) . . ?
O30 Ti12 O0BA 87.8(2) . . ?
O26 Ti12 O0BA 170.8(3) . . ?
O16 Ti12 N52 92.0(3) . . ?
O30 Ti12 N52 158.0(3) . . ?
O26 Ti12 N52 91.7(3) . . ?
O0BA Ti12 N52 79.1(2) . . ?
O16 Ti12 N27 160.2(3) . . ?
O30 Ti12 N27 88.9(3) . . ?
O26 Ti12 N27 93.2(3) . . ?
O0BA Ti12 N27 84.9(2) . . ?
N52 Ti12 N27 72.5(3) . . ?
Ti5 O0BA Ti7 105.3(2) . . ?
Ti5 O0BA Ti12 160.6(3) . . ?
Ti7 O0BA Ti12 93.2(2) . . ?
O3AA Ti13 O28 107.8(3) . 7_557 ?
O3AA Ti13 O25 99.4(3) . . ?
O28 Ti13 O25 94.2(3) 7_557 . ?
O3AA Ti13 O4 91.2(2) . . ?
O28 Ti13 O4 95.0(2) 7_557 . ?
O25 Ti13 O4 163.2(3) . . ?
O3AA Ti13 N43 164.1(3) . . ?
O28 Ti13 N43 86.3(3) 7_557 . ?
O25 Ti13 N43 86.5(3) . . ?
O4 Ti13 N43 80.0(2) . . ?
O3AA Ti13 N39 94.9(3) . . ?
O28 Ti13 N39 157.2(3) 7_557 . ?
O25 Ti13 N39 83.2(3) . . ?
O4 Ti13 N39 82.9(2) . . ?
N43 Ti13 N39 71.0(3) . . ?
O5AA Ti14 O3AA 106.7(3) . . ?
O5AA Ti14 O46 101.1(3) . . ?
O3AA Ti14 O46 93.3(3) . . ?
O5AA Ti14 O220 80.9(2) . . ?
O3AA Ti14 O220 100.6(2) . . ?
O46 Ti14 O220 164.7(2) . . ?
O5AA Ti14 N33 90.6(3) . . ?
O3AA Ti14 N33 162.3(3) . . ?
O46 Ti14 N33 79.6(3) . . ?
O220 Ti14 N33 85.2(2) . . ?
Ti8 O14 Ti2 103.4(2) 7_557 . ?
Ti8 O14 Ti3 98.8(2) 7_557 . ?
Ti2 O14 Ti3 97.3(2) . . ?
Ti9 O8AA Ti6 172.5(3) . . ?
Ti12 O16 Ti7 102.7(3) . . ?
Ti10 O17 Ti6 152.7(3) . . ?
Ti9 O18 Ti7 141.8(3) 7_557 . ?
Ti9 O18 Ti11 101.6(2) 7_557 . ?
Ti7 O18 Ti11 115.7(2) . . ?
Ti13 O3AA Ti14 150.8(3) . . ?
C41 O21 Ti5 142.3(5) . . ?
C44 N22 C53 116.9(7) . . ?
C44 N22 Ti3 125.8(5) . . ?
C53 N22 Ti3 117.2(5) . . ?
C125 O24 Ti8 167.6(6) . . ?
C40 O25 Ti13 146.0(6) . . ?
C145 O26 Ti12 146.7(6) . . ?
C93 N27 C57 119.8(9) . . ?
C93 N27 Ti12 123.8(8) . . ?
C57 N27 Ti12 116.3(7) . . ?
Ti10 O28 Ti13 159.2(4) . 7_557 ?
C62 N29 C51 118.2(8) . . ?
C62 N29 Ti4 125.1(6) . . ?
C51 N29 Ti4 116.6(6) . . ?
Ti11 O30 Ti12 126.0(3) . . ?
Ti14 O5AA Ti11 103.9(3) . . ?
C63 N33 C58 119.1(8) . . ?
C63 N33 Ti14 125.1(6) . . ?
C58 N33 Ti14 115.1(6) . . ?
C54 N34 C3BA 118.4(8) . . ?
C54 N34 Ti3 124.7(6) . . ?
C3BA N34 Ti3 116.9(5) . . ?
C73 O9AA Ti10 134.0(6) . . ?
N34 C3BA C53 117.2(7) . . ?
N34 C3BA C8AA 123.0(9) . . ?
C53 C3BA C8AA 119.8(8) . . ?
C76 N37 C48 119.1(8) . . ?
C80 N38 C61 118.2(8) . . ?
C80 N38 Ti4 124.9(6) . . ?
C61 N38 Ti4 116.4(6) . . ?
C83 N39 C74 116.7(9) . . ?
C83 N39 Ti13 126.0(6) . . ?
C74 N39 Ti13 117.3(7) . . ?
O25 C40 C64 122.6(8) . . ?
O25 C40 C55 119.2(9) . . ?
C64 C40 C55 118.2(9) . . ?
C91 C41 O21 122.4(8) . . ?
C91 C41 C92 117.6(9) . . ?
O21 C41 C92 120.0(9) . . ?
C66 N42 C49 117.0(8) . . ?
C66 N42 Ti9 124.0(6) . . ?
C49 N42 Ti9 117.6(6) . . ?
C133 N43 C72 119.5(9) . . ?
C133 N43 Ti13 123.6(7) . . ?
C72 N43 Ti13 116.7(6) . . ?
N22 C44 C84 122.7(8) . . ?
C60 N45 C56 119.5(8) . . ?
C60 N45 Ti9 126.6(6) . . ?
C56 N45 Ti9 113.8(6) . . ?
C124 O46 Ti14 150.2(6) . . ?
N37 C48 C58 118.0(8) . . ?
N37 C48 C70 121.8(9) . . ?
C58 C48 C70 120.2(9) . . ?
N42 C49 C109 124.8(10) . . ?
N42 C49 C56 116.5(8) . . ?
C109 C49 C56 118.6(9) . . ?
N52 C50 C20 122.9(12) . . ?
N52 C50 C57 117.6(9) . . ?
C20 C50 C57 119.5(11) . . ?
N29 C51 C68 123.5(10) . . ?
N29 C51 C61 116.2(8) . . ?
C68 C51 C61 120.3(10) . . ?
C59 N52 C50 118.6(9) . . ?
C59 N52 Ti12 124.7(7) . . ?
C50 N52 Ti12 116.5(7) . . ?
N22 C53 C103 123.4(8) . . ?
N22 C53 C3BA 116.4(7) . . ?
C103 C53 C3BA 120.2(8) . . ?
N34 C54 C0DA 123.7(9) . . ?
C102 C55 C40 121.0(10) . . ?
N45 C56 C143 120.9(9) . . ?
N45 C56 C49 117.4(7) . . ?
C143 C56 C49 121.7(9) . . ?
N27 C57 C9DA 122.7(12) . . ?
N27 C57 C50 117.0(8) . . ?
C9DA C57 C50 120.3(11) . . ?
N33 C58 C48 117.9(8) . . ?
N33 C58 C99 122.6(9) . . ?
C48 C58 C99 119.5(9) . . ?
N52 C59 C177 123.4(12) . . ?
N45 C60 C100 121.2(10) . . ?
N38 C61 C170 123.7(10) . . ?
N38 C61 C51 117.4(8) . . ?
C170 C61 C51 118.9(10) . . ?
N29 C62 C67 122.4(10) . . ?
N33 C63 C128 121.6(10) . . ?
C40 C64 C101 120.0(10) . . ?
N42 C66 C1FA 122.4(9) . . ?
C79 C67 C62 119.7(11) . . ?
C51 C68 C79 116.3(10) . . ?
C51 C68 C126 118.4(12) . . ?
C79 C68 C126 125.3(11) . . ?
C73 C69 C7DA 119.2(15) . . ?
C105 C70 C75 123.2(10) . . ?
C105 C70 C48 118.3(9) . . ?
C75 C70 C48 118.5(10) . . ?
N43 C72 C88 121.6(11) . . ?
N43 C72 C74 118.1(8) . . ?
C88 C72 C74 120.2(11) . . ?
O9AA C73 C69 121.2(11) . . ?
O9AA C73 C95 120.7(11) . . ?
C69 C73 C95 118.1(11) . . ?
N39 C74 C129 123.5(11) . . ?
N39 C74 C72 116.8(9) . . ?
C129 C74 C72 119.7(10) . . ?
C87 C75 C70 121.4(10) . . ?
N37 C76 C132 122.5(9) . . ?
N97 C77 C144 116.7(10) . . ?
N97 C77 C167 120.0(15) . . ?
C144 C77 C167 123.3(14) . . ?
C81 N78 C144 119.5(11) . . ?
C81 N78 Ti10 124.1(8) . . ?
C144 N78 Ti10 116.4(9) . . ?
C67 C79 C68 119.7(10) . . ?
N38 C80 C110 122.0(10) . . ?
N78 C81 C121 122.3(13) . . ?
N39 C83 C119 124.5(10) . . ?
C149 C84 C44 120.0(10) . . ?
C128 C86 C99 119.5(10) . . ?
C75 C87 C99 121.7(11) . . ?
C107 C88 C72 118.1(13) . . ?
C107 C88 C108 124.9(12) . . ?
C72 C88 C108 117.0(13) . . ?
C146 C90 C93 118.7(13) . . ?
C41 C91 C116 121.4(11) . . ?
C41 C92 C120 121.6(11) . . ?
N27 C93 C90 121.1(12) . . ?
C0DA C94 C8AA 121.1(10) . . ?
C3AA C95 C73 122.5(16) . . ?
C110 C96 C170 120.4(10) . . ?
C137 N97 C77 116.9(11) . . ?
C137 N97 Ti10 125.4(8) . . ?
C77 N97 Ti10 117.6(8) . . ?
C155 C98 C109 123.6(11) . . ?
C58 C99 C87 118.7(10) . . ?
C58 C99 C86 117.0(10) . . ?
C87 C99 C86 124.3(10) . . ?
C156 C100 C60 120.5(11) . . ?
C104 C101 C64 120.9(11) . . ?
C104 C102 C55 120.3(11) . . ?
C149 C103 C53 116.9(9) . . ?
C149 C103 C0BA 124.6(10) . . ?
C53 C103 C0BA 118.6(10) . . ?
C102 C104 C101 119.6(11) . . ?
C132 C105 C70 118.4(9) . . ?
C175 C107 C88 118.7(12) . . ?
C118 C108 C88 121.2(11) . . ?
C14 C109 C49 115.8(9) . . ?
C14 C109 C98 126.8(11) . . ?
C49 C109 C98 117.5(12) . . ?
C96 C110 C80 120.4(11) . . ?
C152 C112 C20 121.2(14) . . ?
C119 C113 C129 120.2(11) . . ?
C162 C116 C91 119.9(12) . . ?
C108 C118 C129 122.6(13) . . ?
C113 C119 C83 117.2(11) . . ?
C162 C120 C92 120.2(12) . . ?
C245 C121 C81 117.4(16) . . ?
C126 C123 C170 121.2(12) . . ?
O46 C124 C130 120.3(12) . . ?
O46 C124 C154 119.8(12) . . ?
C130 C124 C154 119.9(12) . . ?
C123 C126 C68 120.5(11) . . ?
C86 C128 C63 120.1(11) . . ?
C113 C129 C74 117.8(10) . . ?
C113 C129 C118 123.0(12) . . ?
C74 C129 C118 119.2(13) . . ?
C124 C130 C10 118.4(17) . . ?
C105 C132 C76 120.0(10) . . ?
N43 C133 C175 120.9(12) . . ?
C144 C136 C245 114.8(17) . . ?
C144 C136 C7AB 116.6(19) . . ?
C245 C136 C7AB 128.6(18) . . ?
N97 C137 C172 124.3(14) . . ?
C156 C143 C155 124.6(11) . . ?
C156 C143 C56 117.6(10) . . ?
C155 C143 C56 117.7(11) . . ?
N78 C144 C136 123.6(16) . . ?
N78 C144 C77 117.5(11) . . ?
C136 C144 C77 118.9(15) . . ?
C9DA C146 C90 118.9(13) . . ?
C84 C149 C103 120.1(9) . . ?
C0BA C151 C8AA 120.3(10) . . ?
C112 C152 C9DA 120.8(13) . . ?
C124 C154 C8 118.7(17) . . ?
C98 C155 C143 120.8(11) . . ?
C100 C156 C143 120.1(10) . . ?
C120 C162 C116 119.1(12) . . ?
C4AA C167 C1D 128(2) . . ?
C4AA C167 C77 114(2) . . ?
C1D C167 C77 118.0(16) . . ?
C123 C170 C61 120.2(13) . . ?
C123 C170 C96 124.5(12) . . ?
C61 C170 C96 115.3(10) . . ?
C1D C172 C137 122.6(19) . . ?
C107 C175 C133 121.1(13) . . ?
C0AA C177 C59 117.9(13) . . ?
C210 C407 C2EA 112(2) . . ?
C253 C210 O184 119.9(15) . . ?
C253 C210 C407 125.0(18) . . ?
O184 C210 C407 115.0(19) . . ?
Ti11 O213 Ti4 130.4(3) . . ?
Ti11 O213 Ti5 122.7(3) . . ?
Ti4 O213 Ti5 100.8(2) . . ?
Ti11 O220 Ti9 100.7(2) . 7_557 ?
Ti11 O220 Ti14 94.4(2) . . ?
Ti9 O220 Ti14 164.7(3) 7_557 . ?
C121 C245 C136 122.3(16) . . ?
C210 C253 C1AA 118(2) . . ?
Ti3 O267 Ti7 146.3(3) . 7_557 ?
Ti3 O267 Ti8 107.2(2) . 7_557 ?
Ti7 O267 Ti8 100.0(2) 7_557 7_557 ?
C172 C1D C167 118.1(17) . . ?
Ti3 O0AA Ti9 139.4(3) . . ?
C4EA O1AA Ti10 137.5(6) . . ?
C94 C8AA C3BA 115.9(9) . . ?
C94 C8AA C151 125.4(10) . . ?
C3BA C8AA C151 118.7(10) . . ?
C146 C9DA C57 118.7(14) . . ?
C146 C9DA C152 122.3(13) . . ?
C57 C9DA C152 119.0(14) . . ?
C177 C0AA C20 120.5(13) . . ?
C14 C1FA C66 120.7(11) . . ?
C1FA C14 C109 119.2(10) . . ?
C151 C0BA C103 122.5(10) . . ?
C94 C0DA C54 117.6(10) . . ?
C0AA C20 C50 116.7(13) . . ?
C0AA C20 C112 124.2(14) . . ?
C50 C20 C112 119.1(14) . . ?
C0AB C1AA C253 122(3) . . ?
O1AA C4EA C5AA 120.6(11) . . ?
O1AA C4EA C5FA 120.8(11) . . ?
C5AA C4EA C5FA 118.7(11) . . ?
C1CA C5FA C4EA 121.6(15) . . ?
C1CA C6AA C4AB 118.6(17) . . ?
C6CA C7DA C69 119.0(19) . . ?
C6CA C3AA C95 119(2) . . ?
C6AA C1CA C5FA 121.9(18) . . ?
C3AA C6CA C7DA 122(2) . . ?
C4EA C5AA C4AB 117.7(15) . . ?
C6AA C4AB C5AA 121.4(17) . . ?
C7AB C4AA C167 126(2) . . ?
C4AA C7AB C136 121(2) . . ?
C0AB C2EA C407 121(2) . . ?
C1AA C0AB C2EA 120(3) . . ?
C7EA C8 C154 120(2) . . ?
C8 C7EA C10 122(3) . . ?
C7EA C10 C130 121(2) . . ?
O24 C125 C18B 120.8(11) . . ?
O24 C125 C2CC 119.1(11) . . ?
C18B C125 C2CC 120.0 . . ?
C7 C18B C125 120.0 . . ?
C18B C7 C9AA 120.0 . . ?
C2BA C9AA C7 120.0 . . ?
C9AA C2BA C2CC 120.0 . . ?
C2BA C2CC C125 120.0 . . ?
C5BA C302 C2AA 120.0 . . ?
C6A C15D C403 120.0 . . ?
C6A C15D C2AA 90.0 . . ?
C403 C15D C2AA 30.0 . . ?
C2AA C403 C15D 120.0 . . ?
C403 C2AA C302 120.0 . . ?
C403 C2AA C15D 30.0 . . ?
C302 C2AA C15D 90.0 . . ?
O26 C145 C52 119.7(9) . . ?
O26 C145 C6 120.2(9) . . ?
C52 C145 C6 120.0 . . ?
C17 C52 C145 120.0 . . ?
C52 C17 C5BD 120.0 . . ?
C17 C5BD C27 120.0 . . ?
C6 C27 C5BD 120.0 . . ?
C27 C6 C145 120.0 . . ?
O4AA C5DA C8DA 110(3) . . ?
O4AA C5DA C4BC 130(3) . . ?
C8DA C5DA C4BC 120.0 . . ?
C1BD C8DA C5DA 120.0 . . ?
C8DA C1BD C2BD 120.0 . . ?
C3BE C2BD C1BD 120.0 . . ?
C4BC C3BE C2BD 120.0 . . ?
C3BE C4BC C5DA 120.0 . . ?
C204 C203 C208 120.0 . . ?
C205 C204 C203 120.0 . . ?
C206 C205 C204 120.0 . . ?
C205 C206 C207 120.0 . . ?
O C207 C208 111(4) . . ?
O C207 C206 129(4) . . ?
C208 C207 C206 120.0 . . ?
C207 C208 C203 120.0 . . ?
C501 C550 C505 120.0 . . ?
C550 C501 C502 120.0 . . ?
C503 C502 C501 120.0 . . ?
C502 C503 C504 120.0 . . ?
C503 C504 C505 120.0 . . ?
C503 C504 O500 156(3) . . ?
C505 C504 O500 79(3) . . ?
C504 C505 C550 120.0 . . ?
C511 C510 C515 120.0 . . ?
C510 C511 C512 120.0 . . ?
C510 C511 O501 148(4) . . ?
C512 C511 O501 89(4) . . ?
C513 C512 C511 120.0 . . ?
C512 C513 C514 120.0 . . ?
C515 C514 C513 120.0 . . ?
C514 C515 C510 120.0 . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.093


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.023 0.346 0.063 16.0 0.2
2 0.523 0.846 0.063 16.0 0.2
3 0.000 0.436 0.250 624.9 40.2
4 0.500 0.936 0.250 625.0 40.2
5 0.306 0.250 0.201 7.3 0.0
6 0.806 0.750 0.201 7.3 0.0
7 0.194 0.750 0.299 7.3 0.1
8 0.694 0.250 0.299 7.3 0.1
9 0.477 0.846 0.437 16.0 -0.1
10 0.977 0.346 0.437 16.0 -0.1
11 0.023 0.654 0.563 16.0 0.6
12 0.523 0.154 0.563 16.0 0.6
13 0.000 0.564 0.750 625.0 39.0
14 0.500 0.064 0.750 625.1 39.0
15 0.306 0.750 0.701 7.3 0.1
16 0.806 0.250 0.701 7.3 0.1
17 0.194 0.250 0.799 7.3 0.1
18 0.694 0.750 0.799 7.3 0.1
19 0.477 0.154 0.937 16.0 0.3
20 0.977 0.654 0.937 16.0 0.3
_platon_squeeze_details          
; ?
;
