# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_requested_journal          'Chemical Communications'

loop_
_publ_author_name
'Robert Norman Lamb'
'Donald C. Craig'
'Antonella J. Petrella'
'Colin Raston'
'Nicholas K. Roberts'

_publ_contact_author_name        'Robert Norman Lamb'
_publ_contact_author_address     
;
Prof Robert Norman Lamb
Chemistry
University of New South Wales
Sydney
AUSTRALIA

;

_publ_contact_author_email       ' R.LAMB@UNSW.EDU.AU'

_publ_section_title              
;
Selective 1,3-complexation of p-tBu-calix[4]arene by [TiCp2Me2]
;

data_AJP16
_database_code_CSD               217096
_audit_creation_method           'RAELSPUB and manual entry'

# TEXT

_publ_section_abstract           ?
_publ_section_comment            ?
_publ_section_acknowledgements   ?
_publ_section_references         
; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,
Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435.

Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray
Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974.

Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee,
U.S.A., 1976.

Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement
Program, University of New South Wales, 1989.
;

_publ_section_figure_captions    ?
_publ_section_exptl_prep         ?
_publ_section_exptl_refinement   ?
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C66 H78 O4 Ti2),0.5(C66 H78 O4 Ti2),3(C7 H8),0.5(H2 O)'
_chemical_formula_sum            'C87 H103 O4.5 Ti2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1316.6

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,1/2+y,z
4 1/2+x,1/2-y,z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2-x,y,1/2+z
8 1/2+x,-y,1/2+z

_cell_length_a                   21.0123(4)
_cell_length_b                   21.0224(3)
_cell_length_c                   38.6495(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17072.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100
_exptl_special_details           
;
PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
the entire data set is used to refine the cell, which is indexed from all
observed reflections in a 15 degree phi range.
;
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.20
0 1 0 0.13
0 -1 0 0.30
-1 2 1 0.20
-1 0 1 0.25
1 0 -1 0.26
1 -2 -1 0.30
1 2 -1 0.23
-1 -2 1 0.30
1 1 1 0.23
2 -1 0 0.22
-2 1 0 0.22
_exptl_crystal_density_diffrn    1.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5640.0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.90

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius KappaCCD area detector diffractometer'
_diffrn_ambient_temperature      100(2)
_diffrn_reflns_number            105317
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        ?

# REFINEMENT DATA

_refine_special_details          
; Phenyl rings were modelled as four identical planar groups with refineable
mm2 symmetry, t-butyls as four identical groups with trigonal symmetry, and
Cps as six identical planar groups with 5-fold symmetry. One Cp and the methyl
attached to each Ti were each disorderd over two sites. The toluene solvents
were weak and ill-defined, with the methyl carbon on one not apparent.
Thermal motion was refined using 15-parameter TLX rigid body thermal
parameters, one for each t-butyl, one for each Cp or Cp-methyl assembly,
one for the remaining atoms of the calixerene, and one for one of the toluenes.
The other toluenes were assigned overall anisotropic thermal parameters. Single
atom anisotropic parameters were used for the Ti and water oxygen atoms.
;

_reflns_number_total             9685
_reflns_number_gt                8287
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.119
_refine_ls_wR_factor_ref         0.159
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8287
_refine_ls_number_parameters     300
_refine_ls_goodness_of_fit_ref   2.16
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w == 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.134
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Ti1A 0.00106(9) 0.31857(7) 0.74470 0.0495(4) Uani Ti 1.0
Ti1B 0.18153(6) 0.50329(8) 0.25539(5) 0.0483(4) Uani Ti 1.0
O1A 0.0007(3) 0.3711(3) 0.7046(2) 0.050(1) Uani O 1.0
O2A 0.0772(2) 0.5048(3) 0.6945(1) 0.0462(8) Uani O 1.0
C1A 0.0026(3) 0.3694(3) 0.6696(1) 0.050(1) Uani C 1.0
C2A -0.0544(3) 0.3651(3) 0.6511(2) 0.054(1) Uani C 1.0
C3A -0.0518(3) 0.3605(3) 0.6152(2) 0.058(2) Uani C 1.0
C4A 0.0053(3) 0.3600(4) 0.5970(1) 0.058(2) Uani C 1.0
C5A 0.0609(3) 0.3644(3) 0.6163(2) 0.054(1) Uani C 1.0
C6A 0.0608(3) 0.3691(3) 0.6522(2) 0.051(1) Uani C 1.0
C7A -0.1178(4) 0.3735(5) 0.6677(3) 0.058(1) Uani C 1.0
C8A 0.0046(9) 0.3480(9) 0.5583(3) 0.129(8) Uani C 1.0
C9A -0.0529(12) 0.3758(19) 0.5428(5) 0.322(9) Uani C 1.0
C10A 0.0055(19) 0.2803(11) 0.5488(7) 0.355(9) Uani C 1.0
C11A 0.0595(12) 0.3780(17) 0.5414(4) 0.304(9) Uani C 1.0
C12A 0.1253(2) 0.5065(3) 0.6700(1) 0.0477(8) Uani C 1.0
C13A 0.1502(3) 0.4486(3) 0.6585(2) 0.0512(7) Uani C 1.0
C14A 0.1977(3) 0.4492(3) 0.6335(2) 0.0567(7) Uani C 1.0
C15A 0.2215(3) 0.5052(3) 0.6194(2) 0.0579(8) Uani C 1.0
C16A 0.1955(3) 0.5619(3) 0.6315(2) 0.0532(8) Uani C 1.0
C17A 0.1479(3) 0.5637(3) 0.6565(2) 0.0488(9) Uani C 1.0
C18A 0.1238(4) 0.3868(5) 0.6712(2) 0.052(1) Uani C 1.0
C19A 0.2706(4) 0.5030(5) 0.5905(2) 0.066(3) Uani C 1.0
C20A 0.2371(9) 0.5031(12) 0.5572(3) 0.214(9) Uani C 1.0
C21A 0.3117(9) 0.4465(8) 0.5910(6) 0.204(9) Uani C 1.0
C22A 0.3126(9) 0.5589(9) 0.5908(6) 0.212(7) Uani C 1.0
O1B 0.1289(3) 0.4990(3) 0.2953(2) 0.048(1) Uani O 1.0
O2B 0.0093(3) 0.4231(2) 0.3056(1) 0.042(1) Uani O 1.0
C1B 0.1307(3) 0.5012(3) 0.3306(1) 0.047(1) Uani C 1.0
C2B 0.1288(3) 0.5599(3) 0.3474(1) 0.0496(8) Uani C 1.0
C3B 0.1334(3) 0.5612(3) 0.3833(2) 0.0526(7) Uani C 1.0
C4B 0.1397(3) 0.5063(3) 0.4031(1) 0.0526(7) Uani C 1.0
C5B 0.1413(3) 0.4488(3) 0.3854(2) 0.0511(8) Uani C 1.0
C6B 0.1370(3) 0.4450(3) 0.3495(2) 0.049(1) Uani C 1.0
C7B 0.1111(5) 0.6206(4) 0.3277(2) 0.052(1) Uani C 1.0
C8B 0.1526(9) 0.5067(8) 0.4420(3) 0.124(7) Uani C 1.0
C9B 0.2197(10) 0.4945(18) 0.4502(6) 0.282(9) Uani C 1.0
C10B 0.1151(16) 0.4562(13) 0.4585(5) 0.274(9) Uani C 1.0
C11B 0.1351(18) 0.5668(10) 0.4588(5) 0.278(9) Uani C 1.0
C12B 0.0085(3) 0.3752(2) 0.3301(1) 0.0445(9) Uani C 1.0
C13B 0.0653(2) 0.3513(3) 0.3435(2) 0.049(1) Uani C 1.0
C14B 0.0625(3) 0.3036(3) 0.3685(2) 0.055(2) Uani C 1.0
C15B 0.0053(3) 0.2788(3) 0.3805(2) 0.057(2) Uani C 1.0
C16B -0.0502(3) 0.3039(3) 0.3665(2) 0.053(1) Uani C 1.0
C17B -0.0499(2) 0.3515(3) 0.3415(2) 0.0468(9) Uani C 1.0
C18B 0.1305(5) 0.3792(5) 0.3334(2) 0.053(1) Uani C 1.0
C19B 0.0040(5) 0.2298(4) 0.4097(2) 0.066(3) Uani C 1.0
C20B -0.0002(13) 0.2635(9) 0.4429(3) 0.253(9) Uani C 1.0
C21B 0.0623(8) 0.1912(10) 0.4106(6) 0.251(9) Uani C 1.0
C22B -0.0500(9) 0.1856(9) 0.4081(5) 0.220(9) Uani C 1.0
C1Cp1 0.0350(6) 0.3579(7) 0.7989(3) 0.120(5) Uani C 1.0
C2Cp1 -0.0274(7) 0.3373(6) 0.8039(3) 0.117(5) Uani C 1.0
C3Cp1 -0.0673(5) 0.3760(7) 0.7842(4) 0.122(4) Uani C 1.0
C4Cp1 -0.0296(7) 0.4205(5) 0.7670(4) 0.120(3) Uani C 1.0
C5Cp1 0.0337(6) 0.4094(6) 0.7761(4) 0.117(3) Uani C 1.0
C1Cp2 0.0148(11) 0.2040(9) 0.7532(5) 0.102(5) Uani C 0.52
C2Cp2 0.0075(11) 0.2142(8) 0.7177(5) 0.094(4) Uani C 0.52
C3Cp2 0.0599(10) 0.2490(9) 0.7061(4) 0.090(6) Uani C 0.52
C4Cp2 0.0995(8) 0.2604(11) 0.7345(5) 0.107(7) Uani C 0.52
C5Cp2 0.0717(11) 0.2326(10) 0.7635(4) 0.099(7) Uani C 0.52
C1Cp2' 0.0017(12) 0.2075(9) 0.7428(6) 0.098(4) Uani C 0.48
C2Cp2' -0.0029(11) 0.2283(9) 0.7086(5) 0.086(4) Uani C 0.48
C3Cp2' -0.0620(11) 0.2575(10) 0.7045(5) 0.092(4) Uani C 0.48
C4Cp2' -0.0939(9) 0.2548(12) 0.7361(7) 0.117(5) Uani C 0.48
C5Cp2' -0.0546(13) 0.2239(10) 0.7598(5) 0.109(5) Uani C 0.48
C1M1 -0.0921(11) 0.2927(16) 0.7504(7) 0.099(5) Uani C 0.52
C1M1' 0.1001(12) 0.2942(19) 0.7499(8) 0.098(6) Uani C 0.48
C1Cp3 0.0794(5) 0.5349(6) 0.2328(3) 0.088(4) Uani C 1.0
C2Cp3 0.0880(5) 0.4707(6) 0.2249(3) 0.102(4) Uani C 1.0
C3Cp3 0.1394(6) 0.4659(7) 0.2022(3) 0.144(4) Uani C 1.0
C4Cp3 0.1625(6) 0.5271(9) 0.1961(3) 0.153(9) Uani C 1.0
C5Cp3 0.1254(6) 0.5697(6) 0.2150(4) 0.133(9) Uani C 1.0
C1Cp4 0.2994(5) 0.5119(9) 0.2506(5) 0.110(8) Uani C 0.62
C2Cp4 0.2855(5) 0.5099(8) 0.2859(5) 0.100(6) Uani C 0.62
C3Cp4 0.2481(6) 0.5627(8) 0.2938(3) 0.078(5) Uani C 0.62
C4Cp4 0.2389(7) 0.5974(6) 0.2635(4) 0.089(5) Uani C 0.62
C5Cp4 0.2707(7) 0.5660(10) 0.2367(3) 0.100(6) Uani C 0.62
C1Cp4' 0.2851(11) 0.4910(17) 0.2505(9) 0.102(7) Uani C 0.38
C2Cp4' 0.2696(12) 0.4934(16) 0.2856(9) 0.093(5) Uani C 0.38
C3Cp4' 0.2421(14) 0.4353(19) 0.2947(9) 0.116(5) Uani C 0.38
C4Cp4' 0.2406(16) 0.3971(12) 0.2652(13) 0.131(9) Uani C 0.38
C5Cp4' 0.2671(13) 0.4314(19) 0.2379(9) 0.117(9) Uani C 0.38
C1M2 0.2099(12) 0.4051(11) 0.2505(8) 0.101(8) Uani C 0.62
C1M2' 0.1996(20) 0.5979(17) 0.2480(11) 0.092(5) Uani C 0.38
C1T1 0.2360(21) 0.2584(13) 0.0999(6) 0.308(9) Uani C 1.0
C2T1 0.1913(11) 0.2820(9) 0.1235(13) 0.281(9) Uani C 1.0
C3T1 0.2029(16) 0.2758(12) 0.1589(11) 0.268(9) Uani C 1.0
C4T1 0.2586(22) 0.2465(13) 0.1706(6) 0.250(9) Uani C 1.0
C5T1 0.3029(12) 0.2231(9) 0.1468(12) 0.257(9) Uani C 1.0
C6T1 0.2918(15) 0.2289(12) 0.1114(10) 0.304(9) Uani C 1.0
C7T1 0.2238(41) 0.2648(25) 0.0619(8) 0.589(9) Uani C 1.0
C1T2 0.2788(4) 0.3019(6) 0.3628(6) 0.424(9) Uani C 1.0
C2T2 0.2669(7) 0.2728(10) 0.3947(6) 0.424(9) Uani C 1.0
C3T2 0.2363(7) 0.2138(10) 0.3954(7) 0.424(9) Uani C 1.0
C4T2 0.2179(6) 0.1844(8) 0.3645(9) 0.424(9) Uani C 1.0
C5T2 0.2300(7) 0.2140(10) 0.3328(7) 0.424(9) Uani C 1.0
C6T2 0.2606(7) 0.2729(10) 0.3318(6) 0.424(9) Uani C 1.0
C7T2 0.3117(7) 0.3652(7) 0.3619(9) 0.424(9) Uani C 1.0
C1T3 0.7415(17) 0.1797(11) 0.4997(6) 0.440(7) Uani C 1.0
C2T3 0.8061(14) 0.1958(15) 0.5007(7) 0.440(7) Uani C 1.0
C3T3 0.8235(10) 0.2598(19) 0.5011(6) 0.440(7) Uani C 1.0
C4T3 0.7770(18) 0.3072(12) 0.5006(6) 0.440(7) Uani C 1.0
C5T3 0.7126(15) 0.2906(15) 0.4996(7) 0.440(7) Uani C 1.0
C6T3 0.6945(10) 0.2268(19) 0.4991(6) 0.440(7) Uani C 1.0
OW1 0.5000 0.0000 0.1259(14) 0.452(9) Uani O 1.0
HC3A -0.0926 0.3574 0.6020 0.064 Uani H 1.0
HC5A 0.1027 0.3641 0.6039 0.057 Uani H 1.0
H1C7A -0.1126 0.3734 0.6934 0.056 Uani H 1.0
H2C7A -0.1463 0.3376 0.6607 0.064 Uani H 1.0
H1C9A -0.0529 0.3676 0.5174 0.386 Uani H 1.0
H2C9A -0.0915 0.3559 0.5535 0.508 Uani H 1.0
H3C9A -0.0534 0.4227 0.5472 0.508 Uani H 1.0
H1C10A 0.0050 0.2761 0.5230 0.416 Uani H 1.0
H2C10A 0.0450 0.2600 0.5582 0.556 Uani H 1.0
H3C10A -0.0327 0.2587 0.5587 0.550 Uani H 1.0
H1C11A 0.0580 0.3694 0.5160 0.361 Uani H 1.0
H2C11A 0.0583 0.4249 0.5455 0.482 Uani H 1.0
H3C11A 0.0997 0.3601 0.5512 0.488 Uani H 1.0
HC14A 0.2155 0.4077 0.6253 0.062 Uani H 1.0
HC16A 0.2117 0.6029 0.6218 0.055 Uani H 1.0
H1C18A 0.1151 0.3903 0.6966 0.052 Uani H 1.0
H2C18A 0.1558 0.3525 0.6671 0.058 Uani H 1.0
H1C20A 0.2688 0.5017 0.5379 0.255 Uani H 1.0
H2C20A 0.2087 0.4650 0.5558 0.354 Uani H 1.0
H3C20A 0.2110 0.5427 0.5552 0.358 Uani H 1.0
H1C21A 0.3425 0.4486 0.5713 0.228 Uani H 1.0
H2C21A 0.3356 0.4449 0.6134 0.355 Uani H 1.0
H3C21A 0.2849 0.4074 0.5887 0.347 Uani H 1.0
H1C22A 0.3441 0.5555 0.5715 0.246 Uani H 1.0
H2C22A 0.2866 0.5983 0.5878 0.355 Uani H 1.0
H3C22A 0.3358 0.5609 0.6134 0.359 Uani H 1.0
HC3B 0.1320 0.6033 0.3954 0.058 Uani H 1.0
HC5B 0.1458 0.4086 0.3989 0.054 Uani H 1.0
H1C7B 0.1057 0.6103 0.3026 0.050 Uani H 1.0
H2C7B 0.1461 0.6525 0.3305 0.060 Uani H 1.0
H1C9B 0.2257 0.4952 0.4759 0.323 Uani H 1.0
H2C9B 0.2323 0.4518 0.4410 0.427 Uani H 1.0
H3C9B 0.2469 0.5281 0.4394 0.438 Uani H 1.0
H1C10B 0.1234 0.4563 0.4840 0.319 Uani H 1.0
H2C10B 0.0688 0.4639 0.4542 0.423 Uani H 1.0
H3C10B 0.1274 0.4141 0.4486 0.417 Uani H 1.0
H1C11B 0.1447 0.5641 0.4841 0.318 Uani H 1.0
H2C11B 0.1601 0.6024 0.4483 0.430 Uani H 1.0
H3C11B 0.0886 0.5749 0.4554 0.426 Uani H 1.0
HC14B 0.1032 0.2865 0.3781 0.061 Uani H 1.0
HC16B -0.0921 0.2870 0.3747 0.057 Uani H 1.0
H1C18B 0.1334 0.3826 0.3076 0.054 Uani H 1.0
H2C18B 0.1652 0.3509 0.3421 0.060 Uani H 1.0
H1C20B -0.0011 0.2318 0.4622 0.289 Uani H 1.0
H2C20B 0.0375 0.2920 0.4457 0.448 Uani H 1.0
H3C20B -0.0400 0.2895 0.4434 0.428 Uani H 1.0
H1C21B 0.0594 0.1599 0.4300 0.278 Uani H 1.0
H2C21B 0.0671 0.1680 0.3882 0.437 Uani H 1.0
H3C21B 0.0999 0.2196 0.4143 0.440 Uani H 1.0
H1C22B -0.0475 0.1551 0.4279 0.231 Uani H 1.0
H2C22B -0.0907 0.2100 0.4094 0.396 Uani H 1.0
H3C22B -0.0484 0.1614 0.3858 0.414 Uani H 1.0
HC1Cp1 0.0739 0.3391 0.8097 0.157 Uani H 1.0
HC2Cp1 -0.0411 0.3011 0.8189 0.145 Uani H 1.0
HC3Cp1 -0.1147 0.3725 0.7826 0.158 Uani H 1.0
HC4Cp1 -0.0452 0.4545 0.7510 0.152 Uani H 1.0
HC5Cp1 0.0714 0.4339 0.7677 0.146 Uani H 1.0
HC1Cp2 -0.0154 0.1803 0.7685 0.135 Uani H 0.52
HC2Cp2 -0.0288 0.1991 0.7031 0.120 Uani H 0.52
HC3Cp2 0.0676 0.2634 0.6818 0.102 Uani H 0.52
HC4Cp2 0.1406 0.2843 0.7340 0.150 Uani H 0.52
HC5Cp2 0.0893 0.2330 0.7875 0.118 Uani H 0.52
HC1Cp2' 0.0388 0.1848 0.7533 0.124 Uani H 0.48
HC2Cp2' 0.0303 0.2231 0.6903 0.101 Uani H 0.48
HC3Cp2' -0.0786 0.2770 0.6827 0.105 Uani H 0.48
HC4Cp2' -0.1374 0.2720 0.7409 0.163 Uani H 0.48
HC5Cp2' -0.0649 0.2150 0.7846 0.135 Uani H 0.48
HC1Cp3 0.0460 0.5528 0.2485 0.109 Uani H 1.0
HC2Cp3 0.0620 0.4345 0.2339 0.144 Uani H 1.0
HC3Cp3 0.1567 0.4256 0.1921 0.223 Uani H 1.0
HC4Cp3 0.1992 0.5384 0.1808 0.228 Uani H 1.0
HC5Cp3 0.1308 0.6170 0.2156 0.208 Uani H 1.0
HC1Cp4 0.3255 0.4801 0.2376 0.152 Uani H 0.62
HC2Cp4 0.2998 0.4764 0.3026 0.136 Uani H 0.62
HC3Cp4 0.2309 0.5738 0.3172 0.087 Uani H 0.62
HC4Cp4 0.2140 0.6377 0.2612 0.120 Uani H 0.62
HC5Cp4 0.2725 0.5798 0.2120 0.130 Uani H 0.62
HC1Cp4' 0.3055 0.5258 0.2368 0.120 Uani H 0.38
HC2Cp4' 0.2770 0.5302 0.3015 0.095 Uani H 0.38
HC3Cp4' 0.2263 0.4233 0.3182 0.142 Uani H 0.38
HC4Cp4' 0.2234 0.3528 0.2638 0.171 Uani H 0.38
HC5Cp4' 0.2724 0.4161 0.2136 0.140 Uani H 0.38
HC2T1 0.1515 0.3030 0.1151 0.417 Uani H 1.0
HC3T1 0.1713 0.2925 0.1760 0.415 Uani H 1.0
HC4T1 0.2667 0.2422 0.1960 0.377 Uani H 1.0
HC5T1 0.3426 0.2020 0.1553 0.375 Uani H 1.0
HC6T1 0.3234 0.2122 0.0943 0.476 Uani H 1.0
HC2T2 0.2802 0.2939 0.4167 0.424 Uani H 1.0
HC3T2 0.2276 0.1926 0.4180 0.424 Uani H 1.0
HC4T2 0.1959 0.1422 0.3652 0.424 Uani H 1.0
HC5T2 0.2167 0.1928 0.3108 0.424 Uani H 1.0
HC6T2 0.2693 0.2941 0.3091 0.424 Uani H 1.0
HC1T3 0.7288 0.1338 0.4994 0.440 Uani H 1.0
HC2T3 0.8394 0.1618 0.5011 0.440 Uani H 1.0
HC3T3 0.8696 0.2718 0.5018 0.440 Uani H 1.0
HC4T3 0.7897 0.3531 0.5009 0.440 Uani H 1.0
HC5T3 0.6793 0.3247 0.4992 0.440 Uani H 1.0
HC6T3 0.6485 0.2148 0.4984 0.440 Uani H 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Ti1A 0.0674(8) 0.0410(6) 0.0402(7) 0.0029(7) 0.0013(8) 0.0137(5) Ti
Ti1B 0.0413(6) 0.0632(8) 0.0403(7) 0.0003(7) 0.0142(5) 0.0025(8) Ti
O1A 0.049(2) 0.063(1) 0.038(1) 0.002(1) 0.004(1) 0.010(1) O
O2A 0.040(1) 0.065(1) 0.035(2) 0.002(1) -0.002(1) 0.010(1) O
C1A 0.050(2) 0.062(1) 0.038(1) 0.000(1) 0.003(1) 0.009(1) C
C2A 0.054(2) 0.066(1) 0.041(2) -0.007(1) 0.000(1) 0.008(1) C
C3A 0.064(2) 0.068(2) 0.041(2) -0.010(2) -0.003(2) 0.007(1) C
C4A 0.071(3) 0.064(1) 0.038(1) -0.005(1) 0.002(2) 0.006(1) C
C5A 0.063(2) 0.062(1) 0.038(2) 0.002(1) 0.007(1) 0.008(1) C
C6A 0.053(2) 0.062(1) 0.038(2) 0.004(1) 0.006(1) 0.010(1) C
C7A 0.050(2) 0.072(2) 0.050(3) -0.010(2) 0.000(2) 0.012(2) C
C8A 0.195(9) 0.156(9) 0.035(4) -0.018(9) 0.002(2) -0.018(2) C
C9A 0.296(9) 0.609(9) 0.062(8) 0.144(9) -0.051(9) -0.012(9) C
C10A 0.752(9) 0.194(9) 0.119(9) -0.029(9) 0.023(9) -0.102(9) C
C11A 0.314(9) 0.549(9) 0.049(6) -0.209(9) 0.040(9) -0.034(9) C
C12A 0.037(1) 0.067(1) 0.039(1) 0.003(1) -0.002(1) 0.012(1) C
C13A 0.0408(9) 0.069(1) 0.044(1) 0.007(1) 0.003(1) 0.014(1) C
C14A 0.044(1) 0.074(2) 0.053(2) 0.011(1) 0.009(1) 0.018(2) C
C15A 0.041(1) 0.076(2) 0.056(3) 0.008(1) 0.009(1) 0.019(2) C
C16A 0.037(1) 0.073(2) 0.050(2) 0.002(1) 0.002(1) 0.015(1) C
C17A 0.036(1) 0.069(1) 0.041(1) 0.001(1) -0.002(1) 0.012(1) C
C18A 0.047(2) 0.067(1) 0.043(2) 0.009(1) 0.005(1) 0.014(1) C
C19A 0.058(3) 0.086(6) 0.054(3) 0.006(4) 0.021(3) 0.002(4) C
C20A 0.125(9) 0.477(9) 0.040(4) 0.021(8) 0.015(4) -0.004(5) C
C21A 0.212(9) 0.188(9) 0.213(9) 0.132(9) 0.157(9) 0.082(9) C
C22A 0.213(9) 0.191(9) 0.233(9) -0.122(9) 0.173(9) -0.092(9) C
O1B 0.050(1) 0.055(2) 0.039(1) 0.000(1) 0.008(1) 0.004(1) O
O2B 0.056(1) 0.035(1) 0.034(1) 0.0008(9) 0.006(1) -0.002(1) O
C1B 0.049(1) 0.055(2) 0.039(1) -0.0022(9) 0.0054(9) 0.004(1) C
C2B 0.053(1) 0.055(1) 0.041(2) -0.011(1) 0.003(1) 0.003(1) C
C3B 0.057(1) 0.060(2) 0.041(2) -0.014(1) 0.000(1) 0.001(1) C
C4B 0.053(1) 0.065(2) 0.040(1) -0.007(1) -0.001(1) 0.003(2) C
C5B 0.051(1) 0.062(2) 0.040(2) 0.003(1) 0.003(1) 0.006(1) C
C6B 0.050(1) 0.057(1) 0.040(2) 0.0050(9) 0.006(1) 0.005(1) C
C7B 0.063(1) 0.049(2) 0.043(2) -0.016(1) 0.003(2) 0.002(1) C
C8B 0.184(9) 0.155(9) 0.034(4) 0.030(9) -0.025(3) -0.004(2) C
C9B 0.213(9) 0.551(9) 0.081(9) 0.097(9) -0.072(9) -0.008(9) C
C10B 0.436(9) 0.327(9) 0.058(6) -0.141(9) -0.030(9) 0.054(9) C
C11B 0.554(9) 0.221(9) 0.059(6) 0.145(9) -0.069(9) -0.052(9) C
C12B 0.062(1) 0.034(1) 0.037(1) 0.0019(8) 0.0068(9) -0.001(1) C
C13B 0.067(1) 0.0405(9) 0.041(2) 0.010(1) 0.009(1) 0.002(1) C
C14B 0.078(2) 0.041(1) 0.046(2) 0.013(1) 0.010(2) 0.005(1) C
C15B 0.086(3) 0.036(1) 0.048(2) 0.005(1) 0.009(2) 0.005(1) C
C16B 0.078(2) 0.035(1) 0.045(2) -0.005(1) 0.007(2) 0.002(1) C
C17B 0.067(1) 0.034(1) 0.040(1) -0.0050(9) 0.006(1) -0.001(1) C
C18B 0.061(1) 0.055(1) 0.043(2) 0.015(1) 0.010(1) 0.005(1) C
C19B 0.090(6) 0.057(3) 0.052(3) -0.004(4) 0.000(4) 0.023(4) C
C20B 0.593(9) 0.128(9) 0.038(4) -0.012(7) 0.020(5) 0.017(4) C
C21B 0.175(8) 0.285(9) 0.293(9) 0.135(9) 0.123(9) 0.251(9) C
C22B 0.224(9) 0.214(9) 0.222(9) -0.152(9) -0.115(9) 0.174(9) C
C1Cp1 0.179(9) 0.124(7) 0.058(3) -0.021(6) -0.034(4) -0.013(4) C
C2Cp1 0.176(9) 0.124(8) 0.052(4) 0.009(6) 0.019(4) -0.007(4) C
C3Cp1 0.155(8) 0.097(7) 0.113(6) 0.043(6) 0.049(6) -0.010(6) C
C4Cp1 0.172(9) 0.054(4) 0.134(9) 0.032(5) 0.024(6) -0.017(4) C
C5Cp1 0.177(8) 0.072(4) 0.102(6) -0.019(5) -0.019(6) -0.026(4) C
C1Cp2 0.208(9) 0.040(4) 0.057(8) 0.010(5) -0.002(7) 0.031(4) C
C2Cp2 0.185(9) 0.041(4) 0.058(8) 0.009(5) -0.009(6) 0.028(4) C
C3Cp2 0.124(8) 0.088(7) 0.056(6) 0.051(7) 0.010(6) 0.030(4) C
C4Cp2 0.092(5) 0.154(9) 0.075(8) 0.060(7) 0.007(6) 0.025(7) C
C5Cp2 0.146(9) 0.093(6) 0.058(6) 0.064(7) -0.007(7) 0.023(5) C
C1Cp2' 0.196(9) 0.038(4) 0.061(8) -0.006(4) -0.004(6) 0.031(4) C
C2Cp2' 0.160(9) 0.041(4) 0.059(7) 0.001(6) -0.010(6) 0.027(4) C
C3Cp2' 0.113(8) 0.081(7) 0.083(7) -0.038(8) -0.020(8) 0.022(5) C
C4Cp2' 0.100(5) 0.142(9) 0.110(9) -0.076(7) -0.001(7) 0.029(7) C
C5Cp2' 0.162(9) 0.077(4) 0.088(9) -0.071(7) 0.012(7) 0.039(6) C
C1M1 0.061(5) 0.141(8) 0.095(8) -0.036(5) 0.012(6) 0.031(6) C
C1M1' 0.060(5) 0.151(9) 0.084(8) 0.021(5) 0.002(5) 0.024(6) C
C1Cp3 0.064(4) 0.121(7) 0.080(7) 0.009(5) -0.008(3) 0.006(6) C
C2Cp3 0.070(5) 0.141(8) 0.096(7) -0.011(6) -0.019(4) -0.054(7) C
C3Cp3 0.092(7) 0.262(9) 0.079(5) 0.012(8) -0.019(4) -0.100(8) C
C4Cp3 0.091(8) 0.319(9) 0.049(5) 0.010(8) 0.000(4) 0.043(7) C
C5Cp3 0.089(7) 0.175(9) 0.137(9) 0.009(7) -0.010(6) 0.086(9) C
C1Cp4 0.017(4) 0.187(9) 0.126(9) -0.021(4) 0.021(4) -0.037(8) C
C2Cp4 0.025(4) 0.157(9) 0.117(8) -0.006(4) -0.003(5) -0.007(7) C
C3Cp4 0.038(5) 0.111(8) 0.086(6) -0.040(5) 0.020(4) 0.000(5) C
C4Cp4 0.085(7) 0.092(5) 0.091(7) -0.052(5) 0.024(5) 0.002(5) C
C5Cp4 0.068(6) 0.144(9) 0.089(7) -0.072(6) 0.032(5) -0.013(6) C
C1Cp4' 0.016(4) 0.160(9) 0.130(9) -0.001(4) 0.014(4) -0.029(7) C
C2Cp4' 0.031(5) 0.133(9) 0.117(7) 0.004(5) -0.007(6) 0.001(6) C
C3Cp4' 0.104(9) 0.105(8) 0.138(9) 0.019(8) -0.034(9) 0.024(9) C
C4Cp4' 0.125(9) 0.094(5) 0.174(9) 0.046(8) -0.026(9) 0.002(7) C
C5Cp4' 0.049(4) 0.137(8) 0.166(9) 0.035(8) 0.007(6) -0.037(9) C
C1M2 0.093(7) 0.073(6) 0.137(9) 0.015(5) 0.000(7) 0.000(6) C
C1M2' 0.102(8) 0.069(6) 0.105(9) -0.026(4) 0.007(6) 0.013(6) C
C1T1 0.500(9) 0.252(9) 0.170(9) -0.237(9) -0.020(9) 0.021(9) C
C2T1 0.375(9) 0.159(9) 0.309(9) -0.183(9) -0.063(9) 0.015(9) C
C3T1 0.354(9) 0.194(9) 0.256(9) -0.187(9) 0.054(9) -0.044(9) C
C4T1 0.405(9) 0.180(9) 0.166(9) -0.215(9) -0.001(9) 0.011(9) C
C5T1 0.337(9) 0.149(9) 0.285(9) -0.177(9) -0.012(9) -0.010(9) C
C6T1 0.413(9) 0.259(9) 0.239(9) -0.203(9) 0.085(9) -0.060(9) C
C7T1 0.967(9) 0.608(9) 0.191(9) -0.342(9) -0.112(9) 0.072(9) C
C1T2 0.265(6) 0.717(8) 0.291(4) 0.356(5) 0.036(9) 0.110(9) C
C2T2 0.265(6) 0.717(8) 0.291(4) 0.356(5) 0.036(9) 0.110(9) C
C3T2 0.265(6) 0.717(8) 0.291(4) 0.356(5) 0.036(9) 0.110(9) C
C4T2 0.265(6) 0.717(8) 0.291(4) 0.356(5) 0.036(9) 0.110(9) C
C5T2 0.265(6) 0.717(8) 0.291(4) 0.356(5) 0.036(9) 0.110(9) C
C6T2 0.265(6) 0.717(8) 0.291(4) 0.356(5) 0.036(9) 0.110(9) C
C7T2 0.265(6) 0.717(8) 0.291(4) 0.356(5) 0.036(9) 0.110(9) C
C1T3 0.543(9) 0.619(9) 0.157(8) -0.434(9) -0.025(9) 0.019(9) C
C2T3 0.543(9) 0.619(9) 0.157(8) -0.434(9) -0.025(9) 0.019(9) C
C3T3 0.543(9) 0.619(9) 0.157(8) -0.434(9) -0.025(9) 0.019(9) C
C4T3 0.543(9) 0.619(9) 0.157(8) -0.434(9) -0.025(9) 0.019(9) C
C5T3 0.543(9) 0.619(9) 0.157(8) -0.434(9) -0.025(9) 0.019(9) C
C6T3 0.543(9) 0.619(9) 0.157(8) -0.434(9) -0.025(9) 0.019(9) C
OW1 0.055(9) 0.992(9) 0.307(9) -0.087(9) 0.0000 0.0000 O

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1A O1A 1.902(6) 1_555 1_555 no
Ti1A C1Cp1 2.361(11) 1_555 1_555 no
Ti1A C2Cp1 2.396(11) 1_555 1_555 no
Ti1A C3Cp1 2.418(10) 1_555 1_555 no
Ti1A C4Cp1 2.398(10) 1_555 1_555 no
Ti1A C5Cp1 2.363(10) 1_555 1_555 no
Ti1A C1Cp2 2.448(17) 1_555 1_555 no
Ti1A C2Cp2 2.434(18) 1_555 1_555 no
Ti1A C3Cp2 2.426(18) 1_555 1_555 no
Ti1A C4Cp2 2.435(18) 1_555 1_555 no
Ti1A C5Cp2 2.449(16) 1_555 1_555 no
Ti1A C1Cp2' 2.337(19) 1_555 1_555 no
Ti1A C2Cp2' 2.357(20) 1_555 1_555 no
Ti1A C3Cp2' 2.412(20) 1_555 1_555 no
Ti1A C4Cp2' 2.427(20) 1_555 1_555 no
Ti1A C5Cp2' 2.382(16) 1_555 1_555 no
Ti1A C1M1 2.044(21) 1_555 1_555 no
Ti1A C1M1' 2.153(26) 1_555 1_555 no
Ti1B O1B 1.899(5) 1_555 1_555 no
Ti1B C1Cp3 2.411(10) 1_555 1_555 no
Ti1B C2Cp3 2.391(9) 1_555 1_555 no
Ti1B C3Cp3 2.372(10) 1_555 1_555 no
Ti1B C4Cp3 2.381(11) 1_555 1_555 no
Ti1B C5Cp3 2.405(11) 1_555 1_555 no
Ti1B C1Cp4 2.491(11) 1_555 1_555 no
Ti1B C2Cp4 2.486(13) 1_555 1_555 no
Ti1B C3Cp4 2.392(13) 1_555 1_555 no
Ti1B C4Cp4 2.338(12) 1_555 1_555 no
Ti1B C5Cp4 2.401(11) 1_555 1_555 no
Ti1B C1Cp4' 2.200(22) 1_555 1_555 no
Ti1B C2Cp4' 2.199(26) 1_555 1_555 no
Ti1B C3Cp4' 2.442(27) 1_555 1_555 no
Ti1B C4Cp4' 2.582(27) 1_555 1_555 no
Ti1B C5Cp4' 2.444(24) 1_555 1_555 no
Ti1B C1M2 2.157(22) 1_555 1_555 no
Ti1B C1M2' 2.045(33) 1_555 1_555 no
O1A C1A 1.355(7) 1_555 1_555 no
O2A C12A 1.386(7) 1_555 1_555 no
C1A C2A 1.396(3) 1_555 1_555 no
C1A C6A 1.396(3) 1_555 1_555 no
C2A C3A 1.391(4) 1_555 1_555 no
C2A C7A 1.490(10) 1_555 1_555 no
C3A C4A 1.390(4) 1_555 1_555 no
C4A C5A 1.390(4) 1_555 1_555 no
C4A C8A 1.518(11) 1_555 1_555 no
C5A C6A 1.391(4) 1_555 1_555 no
C6A C18A 1.557(10) 1_555 1_555 no
C7A C17A 1.525(11) 1_555 2_565 no
C8A C9A 1.469(7) 1_555 1_555 no
C8A C10A 1.469(7) 1_555 1_555 no
C8A C11A 1.469(7) 1_555 1_555 no
C12A C13A 1.396(3) 1_555 1_555 no
C12A C17A 1.396(3) 1_555 1_555 no
C13A C14A 1.391(4) 1_555 1_555 no
C13A C18A 1.494(11) 1_555 1_555 no
C14A C15A 1.390(4) 1_555 1_555 no
C15A C16A 1.390(4) 1_555 1_555 no
C15A C19A 1.521(8) 1_555 1_555 no
C16A C17A 1.391(4) 1_555 1_555 no
C17A C7A 1.525(11) 1_555 2_565 no
C19A C20A 1.469(7) 1_555 1_555 no
C19A C21A 1.469(7) 1_555 1_555 no
C19A C22A 1.469(7) 1_555 1_555 no
O1B C1B 1.365(7) 1_555 1_555 no
O2B C12B 1.380(7) 1_555 1_555 no
C1B C2B 1.396(3) 1_555 1_555 no
C1B C6B 1.396(3) 1_555 1_555 no
C2B C3B 1.391(4) 1_555 1_555 no
C2B C7B 1.532(10) 1_555 1_555 no
C3B C4B 1.390(4) 1_555 1_555 no
C4B C5B 1.390(4) 1_555 1_555 no
C4B C8B 1.527(10) 1_555 1_555 no
C5B C6B 1.391(4) 1_555 1_555 no
C6B C18B 1.524(11) 1_555 1_555 no
C7B C17B 1.511(11) 1_555 2_565 no
C8B C9B 1.469(7) 1_555 1_555 no
C8B C10B 1.469(7) 1_555 1_555 no
C8B C11B 1.469(7) 1_555 1_555 no
C12B C13B 1.396(3) 1_555 1_555 no
C12B C17B 1.396(3) 1_555 1_555 no
C13B C14B 1.391(4) 1_555 1_555 no
C13B C18B 1.540(11) 1_555 1_555 no
C14B C15B 1.390(4) 1_555 1_555 no
C15B C16B 1.390(4) 1_555 1_555 no
C15B C19B 1.527(8) 1_555 1_555 no
C16B C17B 1.391(4) 1_555 1_555 no
C17B C7B 1.511(11) 1_555 2_565 no
C19B C20B 1.469(7) 1_555 1_555 no
C19B C21B 1.469(7) 1_555 1_555 no
C19B C22B 1.469(7) 1_555 1_555 no
C1Cp1 C2Cp1 1.396(5) 1_555 1_555 no
C1Cp1 C5Cp1 1.396(5) 1_555 1_555 no
C2Cp1 C3Cp1 1.395(5) 1_555 1_555 no
C3Cp1 C4Cp1 1.395(5) 1_555 1_555 no
C4Cp1 C5Cp1 1.395(5) 1_555 1_555 no
C1Cp2 C2Cp2 1.396(5) 1_555 1_555 no
C1Cp2 C5Cp2 1.396(5) 1_555 1_555 no
C2Cp2 C3Cp2 1.395(5) 1_555 1_555 no
C3Cp2 C4Cp2 1.395(5) 1_555 1_555 no
C4Cp2 C5Cp2 1.395(5) 1_555 1_555 no
C1Cp2' C2Cp2' 1.396(5) 1_555 1_555 no
C1Cp2' C5Cp2' 1.396(5) 1_555 1_555 no
C2Cp2' C3Cp2' 1.395(5) 1_555 1_555 no
C3Cp2' C4Cp2' 1.395(5) 1_555 1_555 no
C4Cp2' C5Cp2' 1.395(5) 1_555 1_555 no
C1Cp3 C2Cp3 1.396(5) 1_555 1_555 no
C1Cp3 C5Cp3 1.396(5) 1_555 1_555 no
C2Cp3 C3Cp3 1.395(5) 1_555 1_555 no
C3Cp3 C4Cp3 1.395(5) 1_555 1_555 no
C4Cp3 C5Cp3 1.395(5) 1_555 1_555 no
C1Cp4 C2Cp4 1.396(5) 1_555 1_555 no
C1Cp4 C5Cp4 1.396(5) 1_555 1_555 no
C2Cp4 C3Cp4 1.395(5) 1_555 1_555 no
C3Cp4 C4Cp4 1.395(5) 1_555 1_555 no
C4Cp4 C5Cp4 1.395(5) 1_555 1_555 no
C1Cp4' C2Cp4' 1.396(5) 1_555 1_555 no
C1Cp4' C5Cp4' 1.396(5) 1_555 1_555 no
C2Cp4' C3Cp4' 1.395(5) 1_555 1_555 no
C3Cp4' C4Cp4' 1.395(5) 1_555 1_555 no
C4Cp4' C5Cp4' 1.395(5) 1_555 1_555 no
C1T1 C2T1 1.399(5) 1_555 1_555 no
C1T1 C6T1 1.399(5) 1_555 1_555 no
C1T1 C7T1 1.499(4) 1_555 1_555 no
C2T1 C3T1 1.396(5) 1_555 1_555 no
C3T1 C4T1 1.397(5) 1_555 1_555 no
C4T1 C5T1 1.397(5) 1_555 1_555 no
C5T1 C6T1 1.396(5) 1_555 1_555 no
C1T2 C2T2 1.399(5) 1_555 1_555 no
C1T2 C6T2 1.399(5) 1_555 1_555 no
C1T2 C7T2 1.499(4) 1_555 1_555 no
C2T2 C3T2 1.396(5) 1_555 1_555 no
C3T2 C4T2 1.397(5) 1_555 1_555 no
C4T2 C5T2 1.397(5) 1_555 1_555 no
C5T2 C6T2 1.396(5) 1_555 1_555 no
C1T3 C2T3 1.399(5) 1_555 1_555 no
C1T3 C6T3 1.399(5) 1_555 1_555 no
C2T3 C3T3 1.396(5) 1_555 1_555 no
C3T3 C4T3 1.397(5) 1_555 1_555 no
C4T3 C5T3 1.397(5) 1_555 1_555 no
C5T3 C6T3 1.396(5) 1_555 1_555 no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Ti1A C1Cp1 121.3(4) 1_555 1_555 1_555 no
O1A Ti1A C2Cp1 132.9(4) 1_555 1_555 1_555 no
O1A Ti1A C3Cp1 102.8(4) 1_555 1_555 1_555 no
O1A Ti1A C4Cp1 76.9(4) 1_555 1_555 1_555 no
O1A Ti1A C5Cp1 87.1(4) 1_555 1_555 1_555 no
O1A Ti1A C1Cp2 132.9(5) 1_555 1_555 1_555 no
O1A Ti1A C2Cp2 100.0(5) 1_555 1_555 1_555 no
O1A Ti1A C3Cp2 81.4(4) 1_555 1_555 1_555 no
O1A Ti1A C4Cp2 99.3(5) 1_555 1_555 1_555 no
O1A Ti1A C5Cp2 132.3(5) 1_555 1_555 1_555 no
O1A Ti1A C1Cp2' 123.7(6) 1_555 1_555 1_555 no
O1A Ti1A C2Cp2' 89.2(5) 1_555 1_555 1_555 no
O1A Ti1A C3Cp2' 77.4(5) 1_555 1_555 1_555 no
O1A Ti1A C4Cp2' 101.9(6) 1_555 1_555 1_555 no
O1A Ti1A C5Cp2' 133.1(6) 1_555 1_555 1_555 no
O1A Ti1A C1M1 103.8(8) 1_555 1_555 1_555 no
O1A Ti1A C1M1' 102.6(9) 1_555 1_555 1_555 no
C1Cp1 Ti1A C2Cp1 34.1(2) 1_555 1_555 1_555 no
C1Cp1 Ti1A C3Cp1 56.3(3) 1_555 1_555 1_555 no
C1Cp1 Ti1A C4Cp1 56.6(3) 1_555 1_555 1_555 no
C1Cp1 Ti1A C5Cp1 34.4(2) 1_555 1_555 1_555 no
C1Cp1 Ti1A C1Cp2 101.0(6) 1_555 1_555 1_555 no
C1Cp1 Ti1A C2Cp2 132.8(5) 1_555 1_555 1_555 no
C1Cp1 Ti1A C3Cp2 127.0(5) 1_555 1_555 1_555 no
C1Cp1 Ti1A C4Cp2 93.6(6) 1_555 1_555 1_555 no
C1Cp1 Ti1A C5Cp2 79.2(6) 1_555 1_555 1_555 no
C1Cp1 Ti1A C1Cp2' 112.1(7) 1_555 1_555 1_555 no
C1Cp1 Ti1A C2Cp2' 144.8(6) 1_555 1_555 1_555 no
C1Cp1 Ti1A C3Cp2' 157.5(6) 1_555 1_555 1_555 no
C1Cp1 Ti1A C4Cp2' 124.3(7) 1_555 1_555 1_555 no
C1Cp1 Ti1A C5Cp2' 103.0(6) 1_555 1_555 1_555 no
C2Cp1 Ti1A C3Cp1 33.7(2) 1_555 1_555 1_555 no
C2Cp1 Ti1A C4Cp1 56.2(3) 1_555 1_555 1_555 no
C2Cp1 Ti1A C5Cp1 56.7(3) 1_555 1_555 1_555 no
C2Cp1 Ti1A C1Cp2 93.7(6) 1_555 1_555 1_555 no
C2Cp1 Ti1A C2Cp2 124.8(5) 1_555 1_555 1_555 no
C2Cp1 Ti1A C3Cp2 144.3(5) 1_555 1_555 1_555 no
C2Cp1 Ti1A C4Cp2 116.7(6) 1_555 1_555 1_555 no
C2Cp1 Ti1A C5Cp2 89.4(5) 1_555 1_555 1_555 no
C2Cp1 Ti1A C1Cp2' 101.3(7) 1_555 1_555 1_555 no
C2Cp1 Ti1A C2Cp2' 133.5(5) 1_555 1_555 1_555 no
C2Cp1 Ti1A C3Cp2' 124.4(7) 1_555 1_555 1_555 no
C2Cp1 Ti1A C4Cp2' 90.9(7) 1_555 1_555 1_555 no
C2Cp1 Ti1A C5Cp2' 77.3(6) 1_555 1_555 1_555 no
C3Cp1 Ti1A C4Cp1 33.7(2) 1_555 1_555 1_555 no
C3Cp1 Ti1A C5Cp1 56.3(3) 1_555 1_555 1_555 no
C3Cp1 Ti1A C1Cp2 118.5(6) 1_555 1_555 1_555 no
C3Cp1 Ti1A C2Cp2 138.9(6) 1_555 1_555 1_555 no
C3Cp1 Ti1A C3Cp2 172.3(6) 1_555 1_555 1_555 no
C3Cp1 Ti1A C4Cp2 149.1(6) 1_555 1_555 1_555 no
C3Cp1 Ti1A C5Cp2 122.8(5) 1_555 1_555 1_555 no
C3Cp1 Ti1A C1Cp2' 121.5(7) 1_555 1_555 1_555 no
C3Cp1 Ti1A C2Cp2' 138.9(6) 1_555 1_555 1_555 no
C3Cp1 Ti1A C3Cp2' 110.2(7) 1_555 1_555 1_555 no
C3Cp1 Ti1A C4Cp2' 82.7(7) 1_555 1_555 1_555 no
C3Cp1 Ti1A C5Cp2' 88.3(7) 1_555 1_555 1_555 no
C4Cp1 Ti1A C5Cp1 34.1(2) 1_555 1_555 1_555 no
C4Cp1 Ti1A C1Cp2 149.7(5) 1_555 1_555 1_555 no
C4Cp1 Ti1A C2Cp2 167.1(6) 1_555 1_555 1_555 no
C4Cp1 Ti1A C3Cp2 153.6(6) 1_555 1_555 1_555 no
C4Cp1 Ti1A C4Cp2 137.3(6) 1_555 1_555 1_555 no
C4Cp1 Ti1A C5Cp2 135.7(5) 1_555 1_555 1_555 no
C4Cp1 Ti1A C1Cp2' 155.0(8) 1_555 1_555 1_555 no
C4Cp1 Ti1A C2Cp2' 157.4(7) 1_555 1_555 1_555 no
C4Cp1 Ti1A C3Cp2' 124.0(7) 1_555 1_555 1_555 no
C4Cp1 Ti1A C4Cp2' 108.8(7) 1_555 1_555 1_555 no
C4Cp1 Ti1A C5Cp2' 121.8(8) 1_555 1_555 1_555 no
C5Cp1 Ti1A C1Cp2 133.8(7) 1_555 1_555 1_555 no
C5Cp1 Ti1A C2Cp2 158.8(6) 1_555 1_555 1_555 no
C5Cp1 Ti1A C3Cp2 130.9(6) 1_555 1_555 1_555 no
C5Cp1 Ti1A C4Cp2 104.0(6) 1_555 1_555 1_555 no
C5Cp1 Ti1A C5Cp2 105.6(6) 1_555 1_555 1_555 no
C5Cp1 Ti1A C1Cp2' 145.3(7) 1_555 1_555 1_555 no
C5Cp1 Ti1A C2Cp2' 164.7(7) 1_555 1_555 1_555 no
C5Cp1 Ti1A C3Cp2' 156.9(6) 1_555 1_555 1_555 no
C5Cp1 Ti1A C4Cp2' 139.0(7) 1_555 1_555 1_555 no
C5Cp1 Ti1A C5Cp2' 133.8(6) 1_555 1_555 1_555 no
C1Cp2 Ti1A C2Cp2 33.2(3) 1_555 1_555 1_555 no
C1Cp2 Ti1A C3Cp2 55.2(3) 1_555 1_555 1_555 no
C1Cp2 Ti1A C4Cp2 55.1(3) 1_555 1_555 1_555 no
C1Cp2 Ti1A C5Cp2 33.1(2) 1_555 1_555 1_555 no
C2Cp2 Ti1A C3Cp2 33.4(2) 1_555 1_555 1_555 no
C2Cp2 Ti1A C4Cp2 55.3(3) 1_555 1_555 1_555 no
C2Cp2 Ti1A C5Cp2 55.1(3) 1_555 1_555 1_555 no
C3Cp2 Ti1A C4Cp2 33.4(2) 1_555 1_555 1_555 no
C3Cp2 Ti1A C5Cp2 55.2(3) 1_555 1_555 1_555 no
C4Cp2 Ti1A C5Cp2 33.2(2) 1_555 1_555 1_555 no
C1Cp2' Ti1A C2Cp2' 34.6(3) 1_555 1_555 1_555 no
C1Cp2' Ti1A C3Cp2' 56.7(4) 1_555 1_555 1_555 no
C1Cp2' Ti1A C4Cp2' 56.5(3) 1_555 1_555 1_555 no
C1Cp2' Ti1A C5Cp2' 34.4(3) 1_555 1_555 1_555 no
C2Cp2' Ti1A C3Cp2' 34.0(3) 1_555 1_555 1_555 no
C2Cp2' Ti1A C4Cp2' 56.3(4) 1_555 1_555 1_555 no
C2Cp2' Ti1A C5Cp2' 56.9(4) 1_555 1_555 1_555 no
C3Cp2' Ti1A C4Cp2' 33.5(3) 1_555 1_555 1_555 no
C3Cp2' Ti1A C5Cp2' 56.2(4) 1_555 1_555 1_555 no
C4Cp2' Ti1A C5Cp2' 33.7(3) 1_555 1_555 1_555 no
O1B Ti1B C1Cp3 77.8(3) 1_555 1_555 1_555 no
O1B Ti1B C2Cp3 84.7(4) 1_555 1_555 1_555 no
O1B Ti1B C3Cp3 118.1(4) 1_555 1_555 1_555 no
O1B Ti1B C4Cp3 133.9(3) 1_555 1_555 1_555 no
O1B Ti1B C5Cp3 105.6(4) 1_555 1_555 1_555 no
O1B Ti1B C1Cp4 130.0(5) 1_555 1_555 1_555 no
O1B Ti1B C2Cp4 97.4(4) 1_555 1_555 1_555 no
O1B Ti1B C3Cp4 82.0(3) 1_555 1_555 1_555 no
O1B Ti1B C4Cp4 103.4(4) 1_555 1_555 1_555 no
O1B Ti1B C5Cp4 136.4(4) 1_555 1_555 1_555 no
O1B Ti1B C1Cp4' 129.8(9) 1_555 1_555 1_555 no
O1B Ti1B C2Cp4' 93.1(9) 1_555 1_555 1_555 no
O1B Ti1B C3Cp4' 76.8(8) 1_555 1_555 1_555 no
O1B Ti1B C4Cp4' 96.9(11) 1_555 1_555 1_555 no
O1B Ti1B C5Cp4' 128.6(11) 1_555 1_555 1_555 no
O1B Ti1B C1M2 100.7(8) 1_555 1_555 1_555 no
O1B Ti1B C1M2' 105.6(12) 1_555 1_555 1_555 no
C1Cp3 Ti1B C2Cp3 33.8(2) 1_555 1_555 1_555 no
C1Cp3 Ti1B C3Cp3 56.3(2) 1_555 1_555 1_555 no
C1Cp3 Ti1B C4Cp3 56.2(3) 1_555 1_555 1_555 no
C1Cp3 Ti1B C5Cp3 33.7(2) 1_555 1_555 1_555 no
C1Cp3 Ti1B C1Cp4 147.0(6) 1_555 1_555 1_555 no
C1Cp3 Ti1B C2Cp4 159.9(5) 1_555 1_555 1_555 no
C1Cp3 Ti1B C3Cp4 127.0(5) 1_555 1_555 1_555 no
C1Cp3 Ti1B C4Cp4 105.9(5) 1_555 1_555 1_555 no
C1Cp3 Ti1B C5Cp4 115.8(6) 1_555 1_555 1_555 no
C1Cp3 Ti1B C1Cp4' 151.9(9) 1_555 1_555 1_555 no
C1Cp3 Ti1B C2Cp4' 165.5(8) 1_555 1_555 1_555 no
C1Cp3 Ti1B C3Cp4' 148.2(8) 1_555 1_555 1_555 no
C1Cp3 Ti1B C4Cp4' 136.0(8) 1_555 1_555 1_555 no
C1Cp3 Ti1B C5Cp4' 136.5(8) 1_555 1_555 1_555 no
C2Cp3 Ti1B C3Cp3 34.0(2) 1_555 1_555 1_555 no
C2Cp3 Ti1B C4Cp3 56.5(3) 1_555 1_555 1_555 no
C2Cp3 Ti1B C5Cp3 56.2(3) 1_555 1_555 1_555 no
C2Cp3 Ti1B C1Cp4 143.3(5) 1_555 1_555 1_555 no
C2Cp3 Ti1B C2Cp4 166.3(5) 1_555 1_555 1_555 no
C2Cp3 Ti1B C3Cp4 159.4(5) 1_555 1_555 1_555 no
C2Cp3 Ti1B C4Cp4 137.1(5) 1_555 1_555 1_555 no
C2Cp3 Ti1B C5Cp4 130.6(5) 1_555 1_555 1_555 no
C2Cp3 Ti1B C1Cp4' 137.5(10) 1_555 1_555 1_555 no
C2Cp3 Ti1B C2Cp4' 157.9(9) 1_555 1_555 1_555 no
C2Cp3 Ti1B C3Cp4' 124.5(10) 1_555 1_555 1_555 no
C2Cp3 Ti1B C4Cp4' 102.7(8) 1_555 1_555 1_555 no
C2Cp3 Ti1B C5Cp4' 106.9(8) 1_555 1_555 1_555 no
C3Cp3 Ti1B C4Cp3 34.1(2) 1_555 1_555 1_555 no
C3Cp3 Ti1B C5Cp3 56.4(3) 1_555 1_555 1_555 no
C3Cp3 Ti1B C1Cp4 109.3(5) 1_555 1_555 1_555 no
C3Cp3 Ti1B C2Cp4 139.2(5) 1_555 1_555 1_555 no
C3Cp3 Ti1B C3Cp4 158.3(5) 1_555 1_555 1_555 no
C3Cp3 Ti1B C4Cp4 126.1(6) 1_555 1_555 1_555 no
C3Cp3 Ti1B C5Cp4 102.3(5) 1_555 1_555 1_555 no
C3Cp3 Ti1B C1Cp4' 104.8(10) 1_555 1_555 1_555 no
C3Cp3 Ti1B C2Cp4' 138.0(8) 1_555 1_555 1_555 no
C3Cp3 Ti1B C3Cp4' 122.6(11) 1_555 1_555 1_555 no
C3Cp3 Ti1B C4Cp4' 91.1(10) 1_555 1_555 1_555 no
C3Cp3 Ti1B C5Cp4' 80.2(8) 1_555 1_555 1_555 no
C4Cp3 Ti1B C5Cp3 33.9(2) 1_555 1_555 1_555 no
C4Cp3 Ti1B C1Cp4 94.6(6) 1_555 1_555 1_555 no
C4Cp3 Ti1B C2Cp4 126.4(5) 1_555 1_555 1_555 no
C4Cp3 Ti1B C3Cp4 125.9(5) 1_555 1_555 1_555 no
C4Cp3 Ti1B C4Cp4 92.1(6) 1_555 1_555 1_555 no
C4Cp3 Ti1B C5Cp4 74.1(5) 1_555 1_555 1_555 no
C4Cp3 Ti1B C1Cp4' 96.2(10) 1_555 1_555 1_555 no
C4Cp3 Ti1B C2Cp4' 132.3(10) 1_555 1_555 1_555 no
C4Cp3 Ti1B C3Cp4' 144.0(10) 1_555 1_555 1_555 no
C4Cp3 Ti1B C4Cp4' 113.8(12) 1_555 1_555 1_555 no
C4Cp3 Ti1B C5Cp4' 89.3(10) 1_555 1_555 1_555 no
C5Cp3 Ti1B C1Cp4 113.4(6) 1_555 1_555 1_555 no
C5Cp3 Ti1B C2Cp4 135.0(5) 1_555 1_555 1_555 no
C5Cp3 Ti1B C3Cp4 112.8(5) 1_555 1_555 1_555 no
C5Cp3 Ti1B C4Cp4 81.3(5) 1_555 1_555 1_555 no
C5Cp3 Ti1B C5Cp4 82.4(6) 1_555 1_555 1_555 no
C5Cp3 Ti1B C1Cp4' 119.9(9) 1_555 1_555 1_555 no
C5Cp3 Ti1B C2Cp4' 144.4(10) 1_555 1_555 1_555 no
C5Cp3 Ti1B C3Cp4' 177.6(8) 1_555 1_555 1_555 no
C5Cp3 Ti1B C4Cp4' 146.4(11) 1_555 1_555 1_555 no
C5Cp3 Ti1B C5Cp4' 122.7(10) 1_555 1_555 1_555 no
C1Cp4 Ti1B C2Cp4 32.6(2) 1_555 1_555 1_555 no
C1Cp4 Ti1B C3Cp4 55.0(3) 1_555 1_555 1_555 no
C1Cp4 Ti1B C4Cp4 55.6(2) 1_555 1_555 1_555 no
C1Cp4 Ti1B C5Cp4 33.1(2) 1_555 1_555 1_555 no
C2Cp4 Ti1B C3Cp4 33.2(2) 1_555 1_555 1_555 no
C2Cp4 Ti1B C4Cp4 55.7(3) 1_555 1_555 1_555 no
C2Cp4 Ti1B C5Cp4 55.0(2) 1_555 1_555 1_555 no
C3Cp4 Ti1B C4Cp4 34.3(2) 1_555 1_555 1_555 no
C3Cp4 Ti1B C5Cp4 56.2(3) 1_555 1_555 1_555 no
C4Cp4 Ti1B C5Cp4 34.2(2) 1_555 1_555 1_555 no
C1Cp4' Ti1B C2Cp4' 37.0(4) 1_555 1_555 1_555 no
C1Cp4' Ti1B C3Cp4' 57.9(5) 1_555 1_555 1_555 no
C1Cp4' Ti1B C4Cp4' 55.6(5) 1_555 1_555 1_555 no
C1Cp4' Ti1B C5Cp4' 34.5(3) 1_555 1_555 1_555 no
C2Cp4' Ti1B C3Cp4' 34.5(4) 1_555 1_555 1_555 no
C2Cp4' Ti1B C4Cp4' 55.7(5) 1_555 1_555 1_555 no
C2Cp4' Ti1B C5Cp4' 57.9(5) 1_555 1_555 1_555 no
C3Cp4' Ti1B C4Cp4' 32.1(3) 1_555 1_555 1_555 no
C3Cp4' Ti1B C5Cp4' 55.0(5) 1_555 1_555 1_555 no
C4Cp4' Ti1B C5Cp4' 32.1(3) 1_555 1_555 1_555 no
Ti1A O1A C1A 143.0(5) 1_555 1_555 1_555 no
O1A C1A C2A 119.2(5) 1_555 1_555 1_555 no
O1A C1A C6A 120.3(5) 1_555 1_555 1_555 no
C2A C1A C6A 120.4(4) 1_555 1_555 1_555 no
C1A C2A C3A 118.7(3) 1_555 1_555 1_555 no
C1A C2A C7A 122.7(6) 1_555 1_555 1_555 no
C3A C2A C7A 118.1(6) 1_555 1_555 1_555 no
C2A C3A C4A 122.6(3) 1_555 1_555 1_555 no
C3A C4A C5A 116.9(4) 1_555 1_555 1_555 no
C3A C4A C8A 119.5(8) 1_555 1_555 1_555 no
C5A C4A C8A 123.3(9) 1_555 1_555 1_555 no
C4A C5A C6A 122.6(3) 1_555 1_555 1_555 no
C1A C6A C5A 118.7(3) 1_555 1_555 1_555 no
C1A C6A C18A 121.2(5) 1_555 1_555 1_555 no
C5A C6A C18A 119.0(5) 1_555 1_555 1_555 no
C2A C7A C17A 110.6(7) 1_555 1_555 2_565 no
C4A C8A C9A 110.0(12) 1_555 1_555 1_555 no
C4A C8A C10A 114.0(13) 1_555 1_555 1_555 no
C4A C8A C11A 111.1(11) 1_555 1_555 1_555 no
C9A C8A C10A 107.1(3) 1_555 1_555 1_555 no
C9A C8A C11A 107.1(4) 1_555 1_555 1_555 no
C10A C8A C11A 107.1(3) 1_555 1_555 1_555 no
O2A C12A C13A 117.8(5) 1_555 1_555 1_555 no
O2A C12A C17A 121.8(5) 1_555 1_555 1_555 no
C13A C12A C17A 120.4(4) 1_555 1_555 1_555 no
C12A C13A C14A 118.7(3) 1_555 1_555 1_555 no
C12A C13A C18A 121.0(5) 1_555 1_555 1_555 no
C14A C13A C18A 120.2(6) 1_555 1_555 1_555 no
C13A C14A C15A 122.6(3) 1_555 1_555 1_555 no
C14A C15A C16A 116.9(4) 1_555 1_555 1_555 no
C14A C15A C19A 120.4(6) 1_555 1_555 1_555 no
C16A C15A C19A 122.6(6) 1_555 1_555 1_555 no
C15A C16A C17A 122.6(3) 1_555 1_555 1_555 no
C7A C17A C12A 119.9(6) 2_565 1_555 1_555 no
C7A C17A C16A 121.3(6) 2_565 1_555 1_555 no
C12A C17A C16A 118.7(3) 1_555 1_555 1_555 no
C6A C18A C13A 111.6(6) 1_555 1_555 1_555 no
C15A C19A C20A 108.5(8) 1_555 1_555 1_555 no
C15A C19A C21A 114.4(9) 1_555 1_555 1_555 no
C15A C19A C22A 112.1(9) 1_555 1_555 1_555 no
C20A C19A C21A 107.1(3) 1_555 1_555 1_555 no
C20A C19A C22A 107.1(3) 1_555 1_555 1_555 no
C21A C19A C22A 107.1(3) 1_555 1_555 1_555 no
Ti1B O1B C1B 142.6(5) 1_555 1_555 1_555 no
O1B C1B C2B 119.7(5) 1_555 1_555 1_555 no
O1B C1B C6B 119.9(5) 1_555 1_555 1_555 no
C2B C1B C6B 120.4(4) 1_555 1_555 1_555 no
C1B C2B C3B 118.7(3) 1_555 1_555 1_555 no
C1B C2B C7B 120.8(5) 1_555 1_555 1_555 no
C3B C2B C7B 119.7(6) 1_555 1_555 1_555 no
C2B C3B C4B 122.6(3) 1_555 1_555 1_555 no
C3B C4B C5B 116.9(4) 1_555 1_555 1_555 no
C3B C4B C8B 123.7(8) 1_555 1_555 1_555 no
C5B C4B C8B 119.0(7) 1_555 1_555 1_555 no
C4B C5B C6B 122.6(3) 1_555 1_555 1_555 no
C1B C6B C5B 118.7(3) 1_555 1_555 1_555 no
C1B C6B C18B 123.0(5) 1_555 1_555 1_555 no
C5B C6B C18B 117.8(5) 1_555 1_555 1_555 no
C2B C7B C17B 110.8(6) 1_555 1_555 2_565 no
C4B C8B C9B 112.6(11) 1_555 1_555 1_555 no
C4B C8B C10B 109.2(11) 1_555 1_555 1_555 no
C4B C8B C11B 113.3(10) 1_555 1_555 1_555 no
C9B C8B C10B 107.1(3) 1_555 1_555 1_555 no
C9B C8B C11B 107.1(3) 1_555 1_555 1_555 no
C10B C8B C11B 107.1(3) 1_555 1_555 1_555 no
O2B C12B C13B 120.5(5) 1_555 1_555 1_555 no
O2B C12B C17B 119.1(5) 1_555 1_555 1_555 no
C13B C12B C17B 120.4(4) 1_555 1_555 1_555 no
C12B C13B C14B 118.7(3) 1_555 1_555 1_555 no
C12B C13B C18B 121.9(5) 1_555 1_555 1_555 no
C14B C13B C18B 119.3(5) 1_555 1_555 1_555 no
C13B C14B C15B 122.6(3) 1_555 1_555 1_555 no
C14B C15B C16B 116.9(4) 1_555 1_555 1_555 no
C14B C15B C19B 121.0(6) 1_555 1_555 1_555 no
C16B C15B C19B 121.9(6) 1_555 1_555 1_555 no
C15B C16B C17B 122.6(3) 1_555 1_555 1_555 no
C7B C17B C12B 119.9(5) 2_565 1_555 1_555 no
C7B C17B C16B 121.3(5) 2_565 1_555 1_555 no
C12B C17B C16B 118.7(3) 1_555 1_555 1_555 no
C6B C18B C13B 108.8(6) 1_555 1_555 1_555 no
C15B C19B C20B 108.8(8) 1_555 1_555 1_555 no
C15B C19B C21B 112.1(8) 1_555 1_555 1_555 no
C15B C19B C22B 114.2(8) 1_555 1_555 1_555 no
C20B C19B C21B 107.1(3) 1_555 1_555 1_555 no
C20B C19B C22B 107.1(3) 1_555 1_555 1_555 no
C21B C19B C22B 107.1(3) 1_555 1_555 1_555 no
Ti1A C1Cp1 C2Cp1 74.3(4) 1_555 1_555 1_555 no
Ti1A C1Cp1 C5Cp1 72.9(4) 1_555 1_555 1_555 no
C2Cp1 C1Cp1 C5Cp1 108.0(1) 1_555 1_555 1_555 no
Ti1A C2Cp1 C1Cp1 71.6(4) 1_555 1_555 1_555 no
Ti1A C2Cp1 C3Cp1 74.0(4) 1_555 1_555 1_555 no
C1Cp1 C2Cp1 C3Cp1 108.0(1) 1_555 1_555 1_555 no
Ti1A C3Cp1 C2Cp1 72.3(4) 1_555 1_555 1_555 no
Ti1A C3Cp1 C4Cp1 72.4(4) 1_555 1_555 1_555 no
C2Cp1 C3Cp1 C4Cp1 108.0(1) 1_555 1_555 1_555 no
Ti1A C4Cp1 C3Cp1 74.0(4) 1_555 1_555 1_555 no
Ti1A C4Cp1 C5Cp1 71.6(4) 1_555 1_555 1_555 no
C3Cp1 C4Cp1 C5Cp1 108.0(1) 1_555 1_555 1_555 no
Ti1A C5Cp1 C1Cp1 72.8(4) 1_555 1_555 1_555 no
Ti1A C5Cp1 C4Cp1 74.4(4) 1_555 1_555 1_555 no
C1Cp1 C5Cp1 C4Cp1 108.0(1) 1_555 1_555 1_555 no
Ti1A C1Cp2 C2Cp2 72.8(6) 1_555 1_555 1_555 no
Ti1A C1Cp2 C5Cp2 73.5(7) 1_555 1_555 1_555 no
C2Cp2 C1Cp2 C5Cp2 108.0(1) 1_555 1_555 1_555 no
Ti1A C2Cp2 C1Cp2 73.9(6) 1_555 1_555 1_555 no
Ti1A C2Cp2 C3Cp2 73.0(7) 1_555 1_555 1_555 no
C1Cp2 C2Cp2 C3Cp2 108.0(1) 1_555 1_555 1_555 no
Ti1A C3Cp2 C2Cp2 73.7(7) 1_555 1_555 1_555 no
Ti1A C3Cp2 C4Cp2 73.7(7) 1_555 1_555 1_555 no
C2Cp2 C3Cp2 C4Cp2 108.0(1) 1_555 1_555 1_555 no
Ti1A C4Cp2 C3Cp2 73.0(7) 1_555 1_555 1_555 no
Ti1A C4Cp2 C5Cp2 74.0(7) 1_555 1_555 1_555 no
C3Cp2 C4Cp2 C5Cp2 108.0(1) 1_555 1_555 1_555 no
Ti1A C5Cp2 C1Cp2 73.4(7) 1_555 1_555 1_555 no
Ti1A C5Cp2 C4Cp2 72.8(7) 1_555 1_555 1_555 no
C1Cp2 C5Cp2 C4Cp2 108.0(2) 1_555 1_555 1_555 no
Ti1A C1Cp2' C2Cp2' 73.5(7) 1_555 1_555 1_555 no
Ti1A C1Cp2' C5Cp2' 74.6(8) 1_555 1_555 1_555 no
C2Cp2' C1Cp2' C5Cp2' 108.0(1) 1_555 1_555 1_555 no
Ti1A C2Cp2' C1Cp2' 71.9(7) 1_555 1_555 1_555 no
Ti1A C2Cp2' C3Cp2' 75.2(8) 1_555 1_555 1_555 no
C1Cp2' C2Cp2' C3Cp2' 108.0(1) 1_555 1_555 1_555 no
Ti1A C3Cp2' C2Cp2' 70.8(8) 1_555 1_555 1_555 no
Ti1A C3Cp2' C4Cp2' 73.8(7) 1_555 1_555 1_555 no
C2Cp2' C3Cp2' C4Cp2' 108.0(1) 1_555 1_555 1_555 no
Ti1A C4Cp2' C3Cp2' 72.7(7) 1_555 1_555 1_555 no
Ti1A C4Cp2' C5Cp2' 71.3(7) 1_555 1_555 1_555 no
C3Cp2' C4Cp2' C5Cp2' 108.0(2) 1_555 1_555 1_555 no
Ti1A C5Cp2' C1Cp2' 71.1(8) 1_555 1_555 1_555 no
Ti1A C5Cp2' C4Cp2' 74.9(8) 1_555 1_555 1_555 no
C1Cp2' C5Cp2' C4Cp2' 108.0(1) 1_555 1_555 1_555 no
Ti1B C1Cp3 C2Cp3 72.3(4) 1_555 1_555 1_555 no
Ti1B C1Cp3 C5Cp3 72.9(4) 1_555 1_555 1_555 no
C2Cp3 C1Cp3 C5Cp3 108.0(1) 1_555 1_555 1_555 no
Ti1B C2Cp3 C1Cp3 73.9(4) 1_555 1_555 1_555 no
Ti1B C2Cp3 C3Cp3 72.2(4) 1_555 1_555 1_555 no
C1Cp3 C2Cp3 C3Cp3 108.0(1) 1_555 1_555 1_555 no
Ti1B C3Cp3 C2Cp3 73.7(4) 1_555 1_555 1_555 no
Ti1B C3Cp3 C4Cp3 73.3(4) 1_555 1_555 1_555 no
C2Cp3 C3Cp3 C4Cp3 108.0(1) 1_555 1_555 1_555 no
Ti1B C4Cp3 C3Cp3 72.6(4) 1_555 1_555 1_555 no
Ti1B C4Cp3 C5Cp3 74.0(4) 1_555 1_555 1_555 no
C3Cp3 C4Cp3 C5Cp3 108.0(1) 1_555 1_555 1_555 no
Ti1B C5Cp3 C1Cp3 73.4(4) 1_555 1_555 1_555 no
Ti1B C5Cp3 C4Cp3 72.1(4) 1_555 1_555 1_555 no
C1Cp3 C5Cp3 C4Cp3 108.0(1) 1_555 1_555 1_555 no
Ti1B C1Cp4 C2Cp4 73.5(5) 1_555 1_555 1_555 no
Ti1B C1Cp4 C5Cp4 69.9(5) 1_555 1_555 1_555 no
C2Cp4 C1Cp4 C5Cp4 108.0(1) 1_555 1_555 1_555 no
Ti1B C2Cp4 C1Cp4 73.9(4) 1_555 1_555 1_555 no
Ti1B C2Cp4 C3Cp4 69.7(4) 1_555 1_555 1_555 no
C1Cp4 C2Cp4 C3Cp4 108.0(1) 1_555 1_555 1_555 no
Ti1B C3Cp4 C2Cp4 77.1(5) 1_555 1_555 1_555 no
Ti1B C3Cp4 C4Cp4 70.7(5) 1_555 1_555 1_555 no
C2Cp4 C3Cp4 C4Cp4 108.0(1) 1_555 1_555 1_555 no
Ti1B C4Cp4 C3Cp4 75.0(5) 1_555 1_555 1_555 no
Ti1B C4Cp4 C5Cp4 75.4(5) 1_555 1_555 1_555 no
C3Cp4 C4Cp4 C5Cp4 108.0(1) 1_555 1_555 1_555 no
Ti1B C5Cp4 C1Cp4 77.0(5) 1_555 1_555 1_555 no
Ti1B C5Cp4 C4Cp4 70.4(4) 1_555 1_555 1_555 no
C1Cp4 C5Cp4 C4Cp4 108.0(1) 1_555 1_555 1_555 no
Ti1B C1Cp4' C2Cp4' 71.5(10) 1_555 1_555 1_555 no
Ti1B C1Cp4' C5Cp4' 82.4(11) 1_555 1_555 1_555 no
C2Cp4' C1Cp4' C5Cp4' 108.0(1) 1_555 1_555 1_555 no
Ti1B C2Cp4' C1Cp4' 71.5(10) 1_555 1_555 1_555 no
Ti1B C2Cp4' C3Cp4' 82.4(11) 1_555 1_555 1_555 no
C1Cp4' C2Cp4' C3Cp4' 108.0(1) 1_555 1_555 1_555 no
Ti1B C3Cp4' C2Cp4' 63.2(10) 1_555 1_555 1_555 no
Ti1B C3Cp4' C4Cp4' 79.5(10) 1_555 1_555 1_555 no
C2Cp4' C3Cp4' C4Cp4' 108.0(2) 1_555 1_555 1_555 no
Ti1B C4Cp4' C3Cp4' 68.4(9) 1_555 1_555 1_555 no
Ti1B C4Cp4' C5Cp4' 68.5(9) 1_555 1_555 1_555 no
C3Cp4' C4Cp4' C5Cp4' 108.0(3) 1_555 1_555 1_555 no
Ti1B C5Cp4' C1Cp4' 63.1(10) 1_555 1_555 1_555 no
Ti1B C5Cp4' C4Cp4' 79.4(9) 1_555 1_555 1_555 no
C1Cp4' C5Cp4' C4Cp4' 108.0(3) 1_555 1_555 1_555 no
C2T1 C1T1 C6T1 120.9(7) 1_555 1_555 1_555 no
C2T1 C1T1 C7T1 119.5(4) 1_555 1_555 1_555 no
C6T1 C1T1 C7T1 119.5(4) 1_555 1_555 1_555 no
C1T1 C2T1 C3T1 119.3(5) 1_555 1_555 1_555 no
C2T1 C3T1 C4T1 120.3(7) 1_555 1_555 1_555 no
C3T1 C4T1 C5T1 120.0(9) 1_555 1_555 1_555 no
C4T1 C5T1 C6T1 120.3(6) 1_555 1_555 1_555 no
C1T1 C6T1 C5T1 119.3(5) 1_555 1_555 1_555 no
C2T2 C1T2 C6T2 120.9(7) 1_555 1_555 1_555 no
C2T2 C1T2 C7T2 119.5(4) 1_555 1_555 1_555 no
C6T2 C1T2 C7T2 119.5(4) 1_555 1_555 1_555 no
C1T2 C2T2 C3T2 119.3(5) 1_555 1_555 1_555 no
C2T2 C3T2 C4T2 120.3(7) 1_555 1_555 1_555 no
C3T2 C4T2 C5T2 120.0(9) 1_555 1_555 1_555 no
C4T2 C5T2 C6T2 120.3(7) 1_555 1_555 1_555 no
C1T2 C6T2 C5T2 119.3(5) 1_555 1_555 1_555 no
C2T3 C1T3 C6T3 120.9(7) 1_555 1_555 1_555 no
C1T3 C2T3 C3T3 119.3(5) 1_555 1_555 1_555 no
C2T3 C3T3 C4T3 120.3(6) 1_555 1_555 1_555 no
C3T3 C4T3 C5T3 120.0(9) 1_555 1_555 1_555 no
C4T3 C5T3 C6T3 120.3(7) 1_555 1_555 1_555 no
C1T3 C6T3 C5T3 119.3(5) 1_555 1_555 1_555 no