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


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

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

_publ_contact_author_name        'Prof Robert Norman Lamb'
_publ_contact_author_address     
;
school of chemical sciences
University of New South Wales
University of NSW, sydney
Sydney
NSW
2052
AUSTRALIA
;

_publ_contact_author_email       R.LAMB@UNSW.EDU.AU

_publ_section_title              
;
A heterobimetallic K2Ti2 complex incorporating two
calix[5]arenes: A diverse array of metal - ligand interplay
;

data_AJP7
_database_code_CSD               211012
_audit_creation_method           'RAELSPUB and manual entry'

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         
'C120 H144 K2 O15 Ti2,4(C H2 Cl2),1.5(C4 H8 O),C H4 O,H2 O'
_chemical_formula_sum            'C131 H170 Cl8 K2 O18.5 Ti2'
_chemical_formula_iupac          ?
_chemical_formula_weight         2498.4

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   17.118(2)
_cell_length_b                   18.018(3)
_cell_length_c                   25.197(4)
_cell_angle_alpha                85.914(2)
_cell_angle_beta                 70.719(2)
_cell_angle_gamma                74.888(2)
_cell_volume                     7081(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    294
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2644.0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            70005
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          
;
Phenyl rings were modelled as ten identical planar groups with refineable
mm2 symmetry, and t-butyls as ten identical groups with trigonal symmetry.
Thermal motion was refined using 15-parameter TLX rigid body thermal
parameters, one for each t-butyl, one for the remaining atoms of the
calixerene, and one each for the THF and dichloromethane molecules. Single atom
anisotropic parameters were used for the Ti, K, water and the atoms of the
methanols.
;

_reflns_number_total             30702
_reflns_number_gt                19339
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.110
_refine_ls_wR_factor_ref         0.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         19339
_refine_ls_number_parameters     669
_refine_ls_goodness_of_fit_ref   2.10
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.142
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.61
_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
Ti1 0.64840(7) 0.19397(6) 0.27542(4) 0.0212(2) Uani Ti 1.0
Ti2 0.52933(7) 0.38707(6) 0.31936(4) 0.0211(2) Uani Ti 1.0
K1 0.41242(9) 0.23913(8) 0.34878(5) 0.0308(3) Uani K 1.0
K2 0.66650(10) 0.36936(8) 0.16188(6) 0.0347(3) Uani K 1.0
O1A 0.5796(3) 0.1278(2) 0.3165(2) 0.0246(5) Uani O 1.0
O2A 0.6158(2) 0.1809(2) 0.2111(2) 0.0225(5) Uani O 1.0
O3A 0.4727(3) 0.4165(2) 0.2610(2) 0.0231(5) Uani O 1.0
O4A 0.4237(3) 0.3830(2) 0.3759(2) 0.0244(5) Uani O 1.0
O5A 0.5513(3) 0.2341(2) 0.4446(2) 0.0276(7) Uani O 1.0
O6 0.5636(3) 0.2838(2) 0.3048(2) 0.0229(8) Uani O 1.0
C1A 0.5773(3) 0.0528(2) 0.3264(1) 0.0271(7) Uani C 1.0
C2A 0.5526(3) 0.0298(2) 0.3826(1) 0.030(1) Uani C 1.0
C3A 0.5369(3) -0.0427(2) 0.3944(1) 0.033(1) Uani C 1.0
C4A 0.5447(3) -0.0934(2) 0.3528(2) 0.034(2) Uani C 1.0
C5A 0.5694(3) -0.0688(2) 0.2975(1) 0.032(1) Uani C 1.0
C6A 0.5858(3) 0.0030(2) 0.2833(1) 0.0280(7) Uani C 1.0
C7A 0.5525(4) 0.0790(4) 0.4284(3) 0.030(1) Uani C 1.0
C8A 0.5211(4) -0.1704(3) 0.3685(2) 0.049(2) Uani C 1.0
C9A 0.4417(4) -0.1629(4) 0.4190(3) 0.064(2) Uani C 1.0
C10A 0.5945(4) -0.2248(4) 0.3825(4) 0.090(4) Uani C 1.0
C11A 0.5074(6) -0.2044(5) 0.3204(2) 0.105(5) Uani C 1.0
C12A 0.5538(2) 0.1562(2) 0.2004(2) 0.0228(5) Uani C 1.0
C13A 0.5594(2) 0.0773(2) 0.1988(2) 0.0246(5) Uani C 1.0
C14A 0.5058(3) 0.0529(2) 0.1765(2) 0.0259(6) Uani C 1.0
C15A 0.4467(2) 0.1036(2) 0.1556(2) 0.0259(5) Uani C 1.0
C16A 0.4428(2) 0.1814(2) 0.1579(2) 0.0244(5) Uani C 1.0
C17A 0.4949(2) 0.2089(2) 0.1798(2) 0.0227(5) Uani C 1.0
C18A 0.6222(4) 0.0209(3) 0.2206(2) 0.0268(6) Uani C 1.0
C19A 0.3957(4) 0.0741(3) 0.1249(3) 0.051(2) Uani C 1.0
C20A 0.3573(9) 0.0131(6) 0.1597(6) 0.194(9) Uani C 1.0
C21A 0.4567(6) 0.0385(8) 0.0695(4) 0.187(5) Uani C 1.0
C22A 0.3250(6) 0.1361(4) 0.1137(5) 0.102(4) Uani C 1.0
C23A 0.3983(2) 0.3977(2) 0.2648(2) 0.0239(6) Uani C 1.0
C24A 0.3994(2) 0.3331(2) 0.2364(2) 0.0234(6) Uani C 1.0
C25A 0.3232(2) 0.3118(2) 0.2464(2) 0.0253(6) Uani C 1.0
C26A 0.2458(2) 0.3520(2) 0.2835(2) 0.0280(7) Uani C 1.0
C27A 0.2469(2) 0.4158(2) 0.3110(2) 0.0285(8) Uani C 1.0
C28A 0.3212(2) 0.4396(2) 0.3025(2) 0.0265(7) Uani C 1.0
C29A 0.4807(4) 0.2941(3) 0.1893(2) 0.0224(5) Uani C 1.0
C30A 0.1630(3) 0.3260(3) 0.2968(2) 0.045(2) Uani C 1.0
C31A 0.1737(5) 0.2605(4) 0.2590(3) 0.068(4) Uani C 1.0
C32A 0.0929(4) 0.3921(3) 0.2894(3) 0.054(2) Uani C 1.0
C33A 0.1362(4) 0.3002(4) 0.3569(2) 0.057(3) Uani C 1.0
C34A 0.3561(2) 0.4323(2) 0.4135(1) 0.0270(7) Uani C 1.0
C35A 0.2998(3) 0.4912(2) 0.3950(1) 0.0291(8) Uani C 1.0
C36A 0.2264(2) 0.5337(2) 0.4346(2) 0.033(1) Uani C 1.0
C37A 0.2064(2) 0.5200(2) 0.4920(2) 0.035(1) Uani C 1.0
C38A 0.2636(3) 0.4612(2) 0.5089(1) 0.033(1) Uani C 1.0
C39A 0.3379(2) 0.4170(2) 0.4711(2) 0.0291(9) Uani C 1.0
C40A 0.3174(4) 0.5090(3) 0.3340(3) 0.0284(8) Uani C 1.0
C41A 0.1157(3) 0.5578(3) 0.5341(2) 0.049(2) Uani C 1.0
C42A 0.0629(5) 0.6189(4) 0.5072(3) 0.069(3) Uani C 1.0
C43A 0.1266(5) 0.5939(4) 0.5824(3) 0.063(2) Uani C 1.0
C44A 0.0677(5) 0.4971(4) 0.5570(3) 0.064(3) Uani C 1.0
C45A 0.4738(2) 0.2182(2) 0.4566(2) 0.0276(8) Uani C 1.0
C46A 0.3978(3) 0.2749(2) 0.4800(2) 0.028(1) Uani C 1.0
C47A 0.3204(2) 0.2541(2) 0.4971(2) 0.030(1) Uani C 1.0
C48A 0.3151(2) 0.1794(2) 0.4920(2) 0.031(1) Uani C 1.0
C49A 0.3916(3) 0.1246(2) 0.4687(2) 0.030(1) Uani C 1.0
C50A 0.4707(2) 0.1422(2) 0.4508(2) 0.029(1) Uani C 1.0
C51A 0.3995(4) 0.3549(4) 0.4915(2) 0.029(1) Uani C 1.0
C52A 0.2296(3) 0.1573(3) 0.5190(3) 0.054(2) Uani C 1.0
C53A 0.1595(6) 0.2110(5) 0.5011(5) 0.119(6) Uani C 1.0
C54A 0.2057(7) 0.1632(7) 0.5819(3) 0.121(5) Uani C 1.0
C55A 0.2357(6) 0.0763(4) 0.5035(5) 0.136(5) Uani C 1.0
O1B 0.7289(3) 0.2428(2) 0.2276(2) 0.0261(5) Uani O 1.0
O2B 0.6816(3) 0.2398(2) 0.1100(2) 0.0282(5) Uani O 1.0
O3B 0.5565(3) 0.3945(2) 0.0852(2) 0.0277(5) Uani O 1.0
O4B 0.5218(3) 0.5016(2) 0.1677(2) 0.0267(5) Uani O 1.0
O5B 0.6231(3) 0.4196(2) 0.2666(2) 0.0246(6) Uani O 1.0
C1B 0.8095(2) 0.2513(2) 0.2027(2) 0.0278(4) Uani C 1.0
C2B 0.8364(2) 0.3069(2) 0.2235(1) 0.0287(4) Uani C 1.0
C3B 0.9149(3) 0.3217(2) 0.1934(2) 0.0325(4) Uani C 1.0
C4B 0.9681(2) 0.2837(3) 0.1432(2) 0.0350(4) Uani C 1.0
C5B 0.9394(2) 0.2290(2) 0.1237(1) 0.0337(5) Uani C 1.0
C6B 0.8615(3) 0.2119(2) 0.1522(2) 0.0305(4) Uani C 1.0
C7B 0.7845(4) 0.3474(4) 0.2801(2) 0.0281(4) Uani C 1.0
C8B 1.0524(3) 0.3032(3) 0.1085(2) 0.053(2) Uani C 1.0
C9B 1.0658(6) 0.3731(4) 0.1301(3) 0.082(2) Uani C 1.0
C10B 1.0561(5) 0.3161(5) 0.0481(2) 0.078(3) Uani C 1.0
C11B 1.1242(5) 0.2352(4) 0.1106(4) 0.085(5) Uani C 1.0
C12B 0.7511(2) 0.2119(2) 0.0646(1) 0.0308(5) Uani C 1.0
C13B 0.8287(3) 0.1678(3) 0.0700(1) 0.0332(6) Uani C 1.0
C14B 0.8986(2) 0.1450(2) 0.0216(2) 0.0377(9) Uani C 1.0
C15B 0.8949(2) 0.1642(3) -0.0321(1) 0.039(1) Uani C 1.0
C16B 0.8170(3) 0.2080(3) -0.0359(1) 0.0363(9) Uani C 1.0
C17B 0.7451(2) 0.2323(2) 0.0111(2) 0.0325(6) Uani C 1.0
C18B 0.8375(4) 0.1481(4) 0.1285(3) 0.0326(5) Uani C 1.0
C19B 0.9768(5) 0.1432(5) -0.0845(3) 0.085(4) Uani C 1.0
C20B 1.0403(10) 0.1854(11) -0.0812(7) 0.278(9) Uani C 1.0
C21B 0.9581(8) 0.1636(8) -0.1388(3) 0.169(6) Uani C 1.0
C22B 1.0169(10) 0.0581(6) -0.0853(5) 0.238(9) Uani C 1.0
C23B 0.5987(3) 0.4184(2) 0.0334(1) 0.0286(5) Uani C 1.0
C24B 0.6548(3) 0.3624(2) -0.0068(2) 0.0303(6) Uani C 1.0
C25B 0.7002(3) 0.3859(2) -0.0592(1) 0.0323(9) Uani C 1.0
C26B 0.6923(3) 0.4630(2) -0.0734(1) 0.033(1) Uani C 1.0
C27B 0.6361(3) 0.5170(2) -0.0325(2) 0.0316(9) Uani C 1.0
C28B 0.5892(3) 0.4966(2) 0.0205(1) 0.0295(6) Uani C 1.0
C29B 0.6609(4) 0.2768(4) 0.0046(3) 0.0323(7) Uani C 1.0
C30B 0.7438(3) 0.4860(3) -0.1321(2) 0.044(2) Uani C 1.0
C31B 0.8382(3) 0.4537(4) -0.1424(3) 0.056(3) Uani C 1.0
C32B 0.7265(4) 0.5720(3) -0.1379(3) 0.070(4) Uani C 1.0
C33B 0.7199(5) 0.4539(5) -0.1764(3) 0.078(2) Uani C 1.0
C34B 0.5485(3) 0.5682(2) 0.1532(2) 0.0284(5) Uani C 1.0
C35B 0.5551(3) 0.5944(2) 0.0985(2) 0.0301(6) Uani C 1.0
C36B 0.5853(3) 0.6597(2) 0.0808(1) 0.0335(9) Uani C 1.0
C37B 0.6092(3) 0.7003(2) 0.1152(2) 0.036(1) Uani C 1.0
C38B 0.6019(3) 0.6728(2) 0.1692(2) 0.0344(7) Uani C 1.0
C39B 0.5721(3) 0.6078(2) 0.1890(1) 0.0302(5) Uani C 1.0
C40B 0.5220(4) 0.5577(4) 0.0611(3) 0.0307(7) Uani C 1.0
C41B 0.6459(4) 0.7699(3) 0.0949(2) 0.054(3) Uani C 1.0
C42B 0.6311(10) 0.8003(6) 0.0409(4) 0.200(9) Uani C 1.0
C43B 0.7407(5) 0.7472(6) 0.0851(7) 0.197(6) Uani C 1.0
C44B 0.6051(7) 0.8334(4) 0.1387(3) 0.110(7) Uani C 1.0
C45B 0.6743(2) 0.4662(2) 0.2668(2) 0.0267(5) Uani C 1.0
C46B 0.6492(2) 0.5456(2) 0.2589(2) 0.0293(4) Uani C 1.0
C47B 0.7042(3) 0.5906(2) 0.2586(2) 0.0339(6) Uani C 1.0
C48B 0.7834(3) 0.5601(2) 0.2658(2) 0.0362(7) Uani C 1.0
C49B 0.8064(2) 0.4812(2) 0.2736(2) 0.0333(5) Uani C 1.0
C50B 0.7538(2) 0.4335(2) 0.2742(2) 0.0286(4) Uani C 1.0
C51B 0.5643(4) 0.5822(3) 0.2489(3) 0.0297(4) Uani C 1.0
C52B 0.8430(3) 0.6114(3) 0.2648(3) 0.050(2) Uani C 1.0
C53B 0.8182(6) 0.6895(4) 0.2406(4) 0.091(6) Uani C 1.0
C54B 0.9334(4) 0.5725(5) 0.2306(4) 0.124(5) Uani C 1.0
C55B 0.8403(7) 0.6220(6) 0.3242(3) 0.106(4) Uani C 1.0
O1Ac1 0.6993(3) 0.1928(2) 0.3387(2) 0.031(1) Uani O 1.0
O2Ac1 0.7469(3) 0.0921(2) 0.2536(2) 0.030(1) Uani O 1.0
C1Ac1 0.7575(5) 0.1587(5) 0.4128(3) 0.053(2) Uani C 1.0
C2Ac1 0.7457(4) 0.1395(4) 0.3588(3) 0.036(2) Uani C 1.0
C3Ac1 0.7842(5) 0.0669(4) 0.3356(3) 0.043(2) Uani C 1.0
C4Ac1 0.7832(4) 0.0460(4) 0.2832(3) 0.039(2) Uani C 1.0
C5Ac1 0.8291(6) -0.0323(5) 0.2592(4) 0.058(2) Uani C 1.0
O1Ac2 0.5927(3) 0.3671(3) 0.3770(2) 0.031(1) Uani O 1.0
O2Ac2 0.4943(3) 0.4978(2) 0.3527(2) 0.033(1) Uani O 1.0
C1Ac2 0.6621(5) 0.3701(5) 0.4428(3) 0.053(2) Uani C 1.0
C2Ac2 0.6031(4) 0.4095(4) 0.4119(3) 0.037(2) Uani C 1.0
C3Ac2 0.5597(5) 0.4875(4) 0.4219(3) 0.046(2) Uani C 1.0
C4Ac2 0.5050(5) 0.5267(4) 0.3933(3) 0.040(2) Uani C 1.0
C5Ac2 0.4551(7) 0.6081(4) 0.4096(3) 0.065(3) Uani C 1.0
O1T1 0.7764(4) 0.4397(4) 0.0946(2) 0.064(2) Uani O 1.0
C1T1 0.8188(8) 0.4253(9) 0.0369(4) 0.110(3) Uani C 1.0
C2T1 0.8426(10) 0.5055(11) 0.0202(6) 0.138(6) Uani C 1.0
C3T1 0.8629(9) 0.5279(8) 0.0668(6) 0.113(3) Uani C 1.0
C4T1 0.8043(8) 0.5002(8) 0.1114(5) 0.097(2) Uani C 1.0
O1T2 0.7529(12) 0.2331(16) 0.6085(9) 0.167(6) Uani O 0.5
C1T2 0.8366(16) 0.2149(26) 0.6145(11) 0.177(7) Uani C 0.5
C2T2 0.8973(14) 0.1794(16) 0.5623(13) 0.134(6) Uani C 0.5
C3T2 0.8448(18) 0.1718(23) 0.5280(14) 0.187(6) Uani C 0.5
C4T2 0.7685(16) 0.2363(17) 0.5484(11) 0.135(6) Uani C 0.5
C1Dm1 0.9721(4) 0.1353(4) 0.2520(3) 0.096(2) Uani C 1.0
Cl1Dm1 0.9722(3) 0.1726(3) 0.3106(2) 0.142(2) Uani Cl 1.0
Cl2Dm1 1.0505(5) 0.0576(3) 0.2253(3) 0.297(3) Uani Cl 1.0
C1Dm2 0.9124(8) 0.2912(6) 0.6870(6) 0.261(4) Uani C 1.0
Cl1Dm2 0.9335(5) 0.3731(4) 0.6587(4) 0.247(5) Uani Cl 1.0
Cl2Dm2 0.9708(6) 0.2454(5) 0.7264(4) 0.285(4) Uani Cl 1.0
C1Dm3 0.6351(7) 0.2595(10) 0.8120(5) 0.249(9) Uani C 1.0
Cl1Dm3 0.7098(7) 0.2001(6) 0.8343(5) 0.349(8) Uani Cl 1.0
Cl2Dm3 0.6680(8) 0.2911(8) 0.7466(4) 0.412(9) Uani Cl 1.0
C1Dm4 0.2492(11) -0.0485(8) 0.9805(6) 0.122(3) Uani C 0.5
Cl1Dm4 0.2469(8) 0.0200(8) 0.9326(4) 0.207(6) Uani Cl 0.5
Cl2Dm4 0.3047(7) -0.0440(6) 1.0228(4) 0.190(5) Uani Cl 0.5
C1Dm4' 0.2470(9) -0.0375(5) 1.0039(4) 0.122(3) Uani C 0.5
Cl1Dm4' 0.3180(7) -0.0366(6) 0.9402(4) 0.164(4) Uani Cl 0.5
Cl2Dm4' 0.1913(7) 0.0480(6) 1.0338(5) 0.217(3) Uani Cl 0.5
OW1 0.9946(8) -0.0450(11) 0.3710(11) 0.531(6) Uani O 1.0
O1Me 0.3460(6) 0.1288(5) 0.3140(4) 0.144(4) Uani O 1.0
C1Me 0.3547(10) 0.0448(7) 0.3271(6) 0.144(4) Uani Cl 1.0
HC3A 0.5193 -0.0588 0.4345 0.036 Uani H 1.0
HC5A 0.5755 -0.1042 0.2667 0.033 Uani H 1.0
H1C7A 0.6014 0.1035 0.4132 0.030 Uani H 1.0
H2C7A 0.5606 0.0450 0.4603 0.033 Uani H 1.0
H1C9A 0.4287 -0.2143 0.4277 0.081 Uani H 1.0
H2C9A 0.4511 -0.1436 0.4520 0.070 Uani H 1.0
H3C9A 0.3925 -0.1259 0.4107 0.098 Uani H 1.0
H1C10A 0.5810 -0.2757 0.3929 0.118 Uani H 1.0
H2C10A 0.6475 -0.2316 0.3490 0.129 Uani H 1.0
H3C10A 0.6040 -0.2034 0.4147 0.100 Uani H 1.0
H1C11A 0.4921 -0.2543 0.3320 0.142 Uani H 1.0
H2C11A 0.4600 -0.1680 0.3098 0.128 Uani H 1.0
H3C11A 0.5612 -0.2133 0.2874 0.131 Uani H 1.0
HC14A 0.5100 -0.0034 0.1754 0.028 Uani H 1.0
HC16A 0.4009 0.2191 0.1431 0.025 Uani H 1.0
H1C18A 0.6726 0.0423 0.2151 0.027 Uani H 1.0
H2C18A 0.6410 -0.0282 0.1984 0.029 Uani H 1.0
H1C20A 0.3242 -0.0061 0.1400 0.238 Uani H 1.0
H2C20A 0.4040 -0.0304 0.1649 0.319 Uani H 1.0
H3C20A 0.3182 0.0354 0.1972 0.286 Uani H 1.0
H1C21A 0.4247 0.0191 0.0490 0.229 Uani H 1.0
H2C21A 0.4841 0.0780 0.0463 0.274 Uani H 1.0
H3C21A 0.5019 -0.0052 0.0763 0.314 Uani H 1.0
H1C22A 0.2948 0.1132 0.0939 0.101 Uani H 1.0
H2C22A 0.2835 0.1599 0.1502 0.203 Uani H 1.0
H3C22A 0.3497 0.1764 0.0897 0.195 Uani H 1.0
HC25A 0.3243 0.2657 0.2260 0.026 Uani H 1.0
HC27A 0.1921 0.4458 0.3379 0.031 Uani H 1.0
H1C29A 0.5308 0.3013 0.1985 0.022 Uani H 1.0
H2C29A 0.4785 0.3207 0.1534 0.023 Uani H 1.0
H1C31A 0.1185 0.2452 0.2689 0.087 Uani H 1.0
H2C31A 0.1902 0.2771 0.2189 0.074 Uani H 1.0
H3C31A 0.2194 0.2157 0.2640 0.077 Uani H 1.0
H1C32A 0.0390 0.3750 0.2981 0.067 Uani H 1.0
H2C32A 0.0833 0.4353 0.3155 0.056 Uani H 1.0
H3C32A 0.1098 0.4100 0.2497 0.065 Uani H 1.0
H1C33A 0.0823 0.2833 0.3653 0.071 Uani H 1.0
H2C33A 0.1823 0.2564 0.3625 0.069 Uani H 1.0
H3C33A 0.1264 0.3439 0.3826 0.057 Uani H 1.0
HC36A 0.1864 0.5757 0.4212 0.036 Uani H 1.0
HC38A 0.2508 0.4501 0.5499 0.035 Uani H 1.0
H1C40A 0.3733 0.5232 0.3188 0.027 Uani H 1.0
H2C40A 0.2707 0.5529 0.3292 0.031 Uani H 1.0
H1C42A 0.0060 0.6411 0.5356 0.086 Uani H 1.0
H2C42A 0.0931 0.6605 0.4928 0.083 Uani H 1.0
H3C42A 0.0546 0.5957 0.4752 0.075 Uani H 1.0
H1C43A 0.0691 0.6182 0.6095 0.078 Uani H 1.0
H2C43A 0.1591 0.5535 0.6020 0.066 Uani H 1.0
H3C43A 0.1589 0.6341 0.5679 0.076 Uani H 1.0
H1C44A 0.0100 0.5215 0.5838 0.078 Uani H 1.0
H2C44A 0.0609 0.4719 0.5253 0.075 Uani H 1.0
H3C44A 0.1003 0.4578 0.5770 0.072 Uani H 1.0
HC47A 0.2664 0.2947 0.5137 0.032 Uani H 1.0
HC49A 0.3897 0.0704 0.4645 0.032 Uani H 1.0
H1C51A 0.4587 0.3610 0.4722 0.028 Uani H 1.0
H2C51A 0.3844 0.3618 0.5330 0.031 Uani H 1.0
H1C53A 0.1047 0.1956 0.5191 0.145 Uani H 1.0
H2C53A 0.1524 0.2648 0.5131 0.165 Uani H 1.0
H3C53A 0.1749 0.2084 0.4593 0.194 Uani H 1.0
H1C54A 0.1502 0.1490 0.6001 0.148 Uani H 1.0
H2C54A 0.2514 0.1274 0.5945 0.192 Uani H 1.0
H3C54A 0.1997 0.2172 0.5930 0.170 Uani H 1.0
H1C55A 0.1791 0.0641 0.5217 0.170 Uani H 1.0
H2C55A 0.2518 0.0714 0.4617 0.201 Uani H 1.0
H3C55A 0.2801 0.0397 0.5167 0.193 Uani H 1.0
HC3B 0.9339 0.3614 0.2084 0.035 Uani H 1.0
HC5B 0.9763 0.2007 0.0877 0.037 Uani H 1.0
H1C7B 0.8210 0.3376 0.3049 0.031 Uani H 1.0
H2C7B 0.7336 0.3260 0.2976 0.026 Uani H 1.0
H1C9B 1.1216 0.3826 0.1058 0.094 Uani H 1.0
H2C9B 1.0182 0.4188 0.1293 0.105 Uani H 1.0
H3C9B 1.0666 0.3643 0.1696 0.108 Uani H 1.0
H1C10B 1.1112 0.3288 0.0260 0.090 Uani H 1.0
H2C10B 1.0523 0.2685 0.0321 0.102 Uani H 1.0
H3C10B 1.0071 0.3597 0.0461 0.100 Uani H 1.0
H1C11B 1.1802 0.2461 0.0883 0.101 Uani H 1.0
H2C11B 1.1222 0.2254 0.1506 0.109 Uani H 1.0
H3C11B 1.1180 0.1888 0.0944 0.107 Uani H 1.0
HC14B 0.9538 0.1136 0.0257 0.041 Uani H 1.0
HC16B 0.8124 0.2226 -0.0740 0.038 Uani H 1.0
H1C18B 0.8831 0.0993 0.1256 0.036 Uani H 1.0
H2C18B 0.7818 0.1409 0.1548 0.032 Uani H 1.0
H1C20B 1.0929 0.1718 -0.1148 0.340 Uani H 1.0
H2C20B 1.0144 0.2421 -0.0801 0.406 Uani H 1.0
H3C20B 1.0559 0.1703 -0.0463 0.431 Uani H 1.0
H1C21B 1.0124 0.1491 -0.1712 0.184 Uani H 1.0
H2C21B 0.9170 0.1350 -0.1422 0.290 Uani H 1.0
H3C21B 0.9323 0.2201 -0.1392 0.295 Uani H 1.0
H1C22B 1.0695 0.0445 -0.1190 0.288 Uani H 1.0
H2C22B 1.0325 0.0441 -0.0504 0.385 Uani H 1.0
H3C22B 0.9752 0.0293 -0.0872 0.355 Uani H 1.0
HC25B 0.7401 0.3458 -0.0878 0.035 Uani H 1.0
HC27B 0.6292 0.5728 -0.0415 0.033 Uani H 1.0
H1C29B 0.6528 0.2535 -0.0274 0.036 Uani H 1.0
H2C29B 0.6141 0.2720 0.0401 0.032 Uani H 1.0
H1C31B 0.8709 0.4690 -0.1806 0.064 Uani H 1.0
H2C31B 0.8551 0.4745 -0.1132 0.070 Uani H 1.0
H3C31B 0.8511 0.3964 -0.1404 0.074 Uani H 1.0
H1C32B 0.7608 0.5848 -0.1763 0.084 Uani H 1.0
H2C32B 0.6642 0.5941 -0.1322 0.095 Uani H 1.0
H3C32B 0.7428 0.5941 -0.1090 0.080 Uani H 1.0
H1C33B 0.7534 0.4688 -0.2145 0.097 Uani H 1.0
H2C33B 0.7331 0.3966 -0.1740 0.091 Uani H 1.0
H3C33B 0.6574 0.4750 -0.1702 0.101 Uani H 1.0
HC36B 0.5899 0.6781 0.0418 0.035 Uani H 1.0
HC38B 0.6187 0.7008 0.1948 0.038 Uani H 1.0
H1C40B 0.4965 0.5991 0.0386 0.034 Uani H 1.0
H2C40B 0.4766 0.5334 0.0857 0.031 Uani H 1.0
H1C42B 0.6558 0.8457 0.0289 0.230 Uani H 1.0
H2C42B 0.6593 0.7592 0.0110 0.342 Uani H 1.0
H3C42B 0.5683 0.8162 0.0468 0.300 Uani H 1.0
H1C43B 0.7648 0.7927 0.0718 0.229 Uani H 1.0
H2C43B 0.7516 0.7287 0.1210 0.290 Uani H 1.0
H3C43B 0.7688 0.7052 0.0559 0.342 Uani H 1.0
H1C44B 0.6296 0.8786 0.1249 0.101 Uani H 1.0
H2C44B 0.5420 0.8490 0.1458 0.223 Uani H 1.0
H3C44B 0.6167 0.8149 0.1743 0.212 Uani H 1.0
HC47B 0.6860 0.6472 0.2529 0.037 Uani H 1.0
HC49B 0.8630 0.4577 0.2789 0.036 Uani H 1.0
H1C51B 0.5345 0.6283 0.2744 0.033 Uani H 1.0
H2C51B 0.5289 0.5439 0.2587 0.028 Uani H 1.0
H1C53B 0.8591 0.7200 0.2410 0.094 Uani H 1.0
H2C53B 0.8201 0.6834 0.2011 0.155 Uani H 1.0
H3C53B 0.7590 0.7168 0.2637 0.134 Uani H 1.0
H1C54B 0.9719 0.6060 0.2300 0.146 Uani H 1.0
H2C54B 0.9523 0.5221 0.2478 0.182 Uani H 1.0
H3C54B 0.9359 0.5635 0.1912 0.179 Uani H 1.0
H1C55B 0.8787 0.6552 0.3243 0.119 Uani H 1.0
H2C55B 0.7804 0.6470 0.3476 0.149 Uani H 1.0
H3C55B 0.8599 0.5707 0.3401 0.172 Uani H 1.0
H1C1Ac1 0.7259 0.2132 0.4243 0.053 Uani H 1.0
H2C1Ac1 0.7347 0.1236 0.4432 0.053 Uani H 1.0
H3C1Ac1 0.8198 0.1521 0.4067 0.053 Uani H 1.0
HC3Ac1 0.8141 0.0273 0.3570 0.043 Uani H 1.0
H1C5Ac1 0.8215 -0.0369 0.2220 0.058 Uani H 1.0
H2C5Ac1 0.8913 -0.0414 0.2540 0.058 Uani H 1.0
H3C5Ac1 0.8053 -0.0713 0.2853 0.058 Uani H 1.0
H1C1Ac2 0.6866 0.3152 0.4298 0.053 Uani H 1.0
H2C1Ac2 0.7095 0.3962 0.4354 0.053 Uani H 1.0
H3C1Ac2 0.6301 0.3722 0.4840 0.053 Uani H 1.0
HC3Ac2 0.5686 0.5161 0.4511 0.046 Uani H 1.0
H1C5Ac2 0.4192 0.6272 0.3847 0.065 Uani H 1.0
H2C5Ac2 0.4173 0.6101 0.4496 0.065 Uani H 1.0
H3C5Ac2 0.4955 0.6411 0.4052 0.065 Uani H 1.0
H1C1T1 0.7804 0.4155 0.0171 0.187 Uani H 1.0
H2C1T1 0.8708 0.3812 0.0295 0.169 Uani H 1.0
H1C2T1 0.7929 0.5448 0.0143 0.239 Uani H 1.0
H2C2T1 0.8930 0.4996 -0.0149 0.198 Uani H 1.0
H1C3T1 0.8528 0.5849 0.0694 0.223 Uani H 1.0
H2C3T1 0.9233 0.5025 0.0647 0.113 Uani H 1.0
H1C4T1 0.7532 0.5437 0.1278 0.193 Uani H 1.0
H2C4T1 0.8319 0.4799 0.1407 0.134 Uani H 1.0
H1C1T2 0.8387 0.1786 0.6462 0.327 Uani H 0.5
H2C1T2 0.8503 0.2630 0.6222 0.245 Uani H 0.5
H1C2T2 0.9315 0.1277 0.5693 0.235 Uani H 0.5
H2C2T2 0.9367 0.2126 0.5432 0.149 Uani H 0.5
H1C3T2 0.8292 0.1214 0.5344 0.277 Uani H 0.5
H2C3T2 0.8754 0.1769 0.4871 0.346 Uani H 0.5
H1C4T2 0.7192 0.2282 0.5387 0.166 Uani H 0.5
H2C4T2 0.7805 0.2863 0.5329 0.237 Uani H 0.5
H1C1Dm1 0.9761 0.1759 0.2228 0.084 Uani H 1.0
H2C1Dm1 0.9165 0.1211 0.2604 0.164 Uani H 1.0
H1C1Dm2 0.9216 0.2556 0.6557 0.253 Uani H 1.0
H2C1Dm2 0.8509 0.3031 0.7112 0.299 Uani H 1.0
H1C1Dm3 0.6090 0.3053 0.8379 0.308 Uani H 1.0
H2C1Dm3 0.5905 0.2318 0.8142 0.255 Uani H 1.0
H1C1Dm4 0.2746 -0.0992 0.9600 0.174 Uani H 0.5
H2C1Dm4 0.1888 -0.0457 1.0045 0.141 Uani H 0.5
H1C1Dm4' 0.2786 -0.0661 1.0292 0.169 Uani H 0.5
H2C1Dm4' 0.2054 -0.0656 1.0008 0.142 Uani H 0.5
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
Ti1 0.0243(6) 0.0235(5) 0.0147(5) -0.0088(4) -0.0034(4) 0.0024(4) Ti
Ti2 0.0244(6) 0.0237(5) 0.0143(5) -0.0119(4) 0.0000(4) -0.0016(4) Ti
K1 0.0359(8) 0.0352(7) 0.0241(7) -0.0180(6) -0.0066(6) 0.0030(5) K
K2 0.0415(8) 0.0391(8) 0.0219(7) -0.0108(6) -0.0073(6) -0.0006(6) K
O1A 0.0298(7) 0.0241(9) 0.0192(5) -0.0082(7) -0.0061(5) 0.0017(4) O
O2A 0.0249(6) 0.0230(8) 0.0177(5) -0.0069(7) -0.0036(5) -0.0004(4) O
O3A 0.0258(9) 0.0230(6) 0.0185(5) -0.0068(7) -0.0038(4) -0.0005(4) O
O4A 0.0273(8) 0.0261(7) 0.0177(5) -0.0093(7) -0.0020(4) -0.0021(4) O
O5A 0.036(1) 0.031(1) 0.0180(5) -0.0139(9) -0.0077(6) 0.0027(4) O
O6 0.025(2) 0.026(2) 0.019(2) -0.013(2) -0.003(2) 0.001(2) O
C1A 0.0348(9) 0.024(1) 0.0215(5) -0.0090(7) -0.0075(5) 0.0026(4) C
C2A 0.041(1) 0.027(1) 0.0224(6) -0.0117(9) -0.0095(6) 0.0047(5) C
C3A 0.049(2) 0.027(1) 0.0251(9) -0.014(1) -0.0111(8) 0.0061(6) C
C4A 0.051(2) 0.026(1) 0.027(1) -0.014(1) -0.010(1) 0.0049(6) C
C5A 0.044(2) 0.024(1) 0.0257(9) -0.0109(9) -0.0080(8) 0.0024(5) C
C6A 0.036(1) 0.023(1) 0.0229(6) -0.0088(8) -0.0067(5) 0.0016(4) C
C7A 0.042(2) 0.030(1) 0.0215(6) -0.013(1) -0.0105(6) 0.0055(6) C
C8A 0.093(4) 0.025(2) 0.032(3) -0.027(3) -0.015(3) 0.002(2) C
C9A 0.094(5) 0.058(5) 0.046(3) -0.046(4) -0.012(3) 0.009(3) C
C10A 0.116(6) 0.032(3) 0.093(7) 0.000(4) -0.016(5) 0.026(4) C
C11A 0.235(9) 0.082(5) 0.036(3) -0.117(7) -0.036(5) 0.014(4) C
C12A 0.0261(6) 0.0233(8) 0.0173(5) -0.0081(7) -0.0034(5) -0.0005(4) C
C13A 0.0296(7) 0.0236(9) 0.0189(5) -0.0090(7) -0.0035(5) -0.0008(4) C
C14A 0.032(1) 0.0260(9) 0.0189(6) -0.0119(9) -0.0033(6) -0.0013(5) C
C15A 0.0309(9) 0.0290(9) 0.0183(7) -0.0133(9) -0.0039(6) -0.0011(5) C
C16A 0.0277(8) 0.0280(8) 0.0178(6) -0.0111(7) -0.0045(5) -0.0004(4) C
C17A 0.0257(7) 0.0248(7) 0.0169(6) -0.0089(7) -0.0038(5) -0.0003(4) C
C18A 0.0325(9) 0.023(1) 0.0223(6) -0.0074(7) -0.0049(5) -0.0004(5) C
C19A 0.060(4) 0.040(3) 0.069(4) -0.010(3) -0.040(4) -0.015(3) C
C20A 0.307(9) 0.195(9) 0.262(9) -0.213(9) -0.244(9) 0.153(9) C
C21A 0.086(8) 0.315(9) 0.160(7) 0.020(7) -0.055(6) -0.188(9) C
C22A 0.109(7) 0.063(5) 0.175(9) 0.007(4) -0.114(8) -0.033(6) C
C23A 0.0249(9) 0.0245(6) 0.0200(5) -0.0060(7) -0.0040(4) -0.0008(4) C
C24A 0.0242(9) 0.0254(6) 0.0191(5) -0.0069(6) -0.0044(4) -0.0003(4) C
C25A 0.024(1) 0.0292(8) 0.0212(7) -0.0078(7) -0.0046(5) -0.0010(5) C
C26A 0.024(1) 0.033(1) 0.0249(9) -0.0071(7) -0.0043(5) -0.0024(6) C
C27A 0.024(1) 0.0310(9) 0.0261(9) -0.0052(7) -0.0036(5) -0.0034(6) C
C28A 0.025(1) 0.0267(7) 0.0234(6) -0.0051(7) -0.0036(5) -0.0024(4) C
C29A 0.0248(8) 0.0243(6) 0.0172(6) -0.0077(6) -0.0044(4) 0.0002(4) C
C30A 0.032(2) 0.067(3) 0.034(3) -0.030(2) 0.004(2) -0.007(2) C
C31A 0.049(4) 0.090(4) 0.067(4) -0.044(3) 0.005(4) -0.029(4) C
C32A 0.031(3) 0.091(4) 0.039(4) -0.024(3) 0.000(3) -0.004(3) C
C33A 0.041(3) 0.080(5) 0.044(3) -0.035(4) 0.007(3) 0.008(3) C
C34A 0.029(1) 0.0285(8) 0.0198(5) -0.0097(8) -0.0004(5) -0.0042(5) C
C35A 0.029(1) 0.0286(8) 0.0241(6) -0.0069(7) -0.0004(5) -0.0056(5) C
C36A 0.031(1) 0.032(1) 0.0286(9) -0.0066(9) 0.0014(7) -0.0087(7) C
C37A 0.034(2) 0.036(1) 0.0275(9) -0.010(1) 0.0040(8) -0.0106(8) C
C38A 0.035(2) 0.036(1) 0.0222(6) -0.014(1) 0.0032(7) -0.0082(7) C
C39A 0.033(1) 0.032(1) 0.0192(5) -0.013(1) 0.0006(6) -0.0049(5) C
C40A 0.028(1) 0.0263(7) 0.0255(7) -0.0046(7) -0.0028(5) -0.0038(4) C
C41A 0.030(2) 0.067(4) 0.041(3) -0.010(2) 0.003(2) -0.023(2) C
C42A 0.043(3) 0.088(5) 0.054(5) 0.009(3) -0.001(3) -0.023(3) C
C43A 0.040(4) 0.087(6) 0.051(4) -0.009(3) 0.002(2) -0.040(4) C
C44A 0.039(3) 0.101(5) 0.049(4) -0.034(4) 0.006(3) -0.015(4) C
C45A 0.036(1) 0.031(1) 0.0170(5) -0.015(1) -0.0058(5) 0.0021(4) C
C46A 0.036(1) 0.033(1) 0.0165(5) -0.016(1) -0.0028(5) -0.0004(4) C
C47A 0.037(2) 0.036(2) 0.0171(5) -0.018(1) -0.0009(7) -0.0015(4) C
C48A 0.040(2) 0.036(2) 0.0173(5) -0.020(2) -0.0019(7) 0.0001(5) C
C49A 0.042(2) 0.033(1) 0.0177(5) -0.019(1) -0.0051(6) 0.0027(5) C
C50A 0.039(2) 0.031(1) 0.0181(5) -0.015(1) -0.0070(5) 0.0035(5) C
C51A 0.036(2) 0.034(1) 0.0169(5) -0.016(1) -0.0017(5) -0.0022(4) C
C52A 0.043(3) 0.051(4) 0.067(4) -0.030(3) -0.005(3) 0.004(3) C
C53A 0.051(4) 0.135(7) 0.183(9) -0.043(5) -0.049(5) 0.060(9) C
C54A 0.104(6) 0.193(9) 0.060(4) -0.086(8) 0.015(4) 0.017(4) C
C55A 0.065(6) 0.078(4) 0.230(9) -0.054(4) 0.037(7) -0.058(7) C
O1B 0.0256(7) 0.0297(7) 0.0216(5) -0.0097(5) -0.0042(4) 0.0023(4) O
O2B 0.0324(7) 0.0303(6) 0.0220(5) -0.0123(5) -0.0056(4) 0.0004(5) O
O3B 0.0274(8) 0.0354(6) 0.0220(5) -0.0132(5) -0.0068(5) 0.0027(4) O
O4B 0.0255(8) 0.0312(6) 0.0220(5) -0.0096(5) -0.0046(5) 0.0030(4) O
O5B 0.0249(8) 0.0288(6) 0.0209(6) -0.0120(5) -0.0047(5) 0.0017(4) O
C1B 0.0245(7) 0.0339(7) 0.0225(5) -0.0087(5) -0.0039(4) 0.0031(4) C
C2B 0.0234(7) 0.0387(7) 0.0238(6) -0.0118(5) -0.0052(5) 0.0044(5) C
C3B 0.0236(7) 0.047(1) 0.0266(8) -0.0139(5) -0.0058(5) 0.0067(7) C
C4B 0.0232(7) 0.051(1) 0.0273(9) -0.0106(5) -0.0039(5) 0.0075(8) C
C5B 0.0253(7) 0.044(1) 0.0251(7) -0.0059(6) -0.0023(5) 0.0049(7) C
C6B 0.0269(7) 0.0358(7) 0.0233(6) -0.0062(6) -0.0029(5) 0.0030(5) C
C7B 0.0253(6) 0.0377(7) 0.0235(5) -0.0141(5) -0.0067(5) 0.0038(4) C
C8B 0.034(3) 0.084(4) 0.042(3) -0.026(3) -0.007(2) 0.002(3) C
C9B 0.065(5) 0.115(5) 0.074(5) -0.058(5) -0.001(5) -0.014(5) C
C10B 0.058(5) 0.143(9) 0.041(3) -0.053(5) -0.008(3) 0.014(4) C
C11B 0.031(3) 0.110(5) 0.098(7) -0.018(4) -0.006(3) 0.021(6) C
C12B 0.0361(7) 0.0316(7) 0.0221(5) -0.0101(5) -0.0049(5) -0.0004(5) C
C13B 0.0373(8) 0.0328(8) 0.0230(5) -0.0061(7) -0.0033(5) -0.0003(5) C
C14B 0.041(1) 0.037(1) 0.0238(6) -0.0026(9) -0.0019(7) -0.0007(7) C
C15B 0.045(1) 0.039(1) 0.0231(6) -0.003(1) -0.0021(7) -0.0017(7) C
C16B 0.044(1) 0.037(1) 0.0221(5) -0.008(1) -0.0044(6) -0.0018(6) C
C17B 0.039(1) 0.0343(8) 0.0220(5) -0.0110(7) -0.0057(5) -0.0010(5) C
C18B 0.0347(7) 0.0325(8) 0.0237(6) -0.0051(6) -0.0032(5) 0.0010(5) C
C19B 0.077(5) 0.089(6) 0.033(3) 0.025(4) 0.018(3) 0.002(4) C
C20B 0.162(9) 0.486(9) 0.164(9) -0.182(9) 0.077(9) -0.106(9) C
C21B 0.118(8) 0.245(9) 0.029(3) 0.093(8) 0.020(4) 0.008(4) C
C22B 0.269(9) 0.129(7) 0.081(6) 0.130(9) 0.103(9) 0.041(6) C
C23B 0.0289(9) 0.0362(8) 0.0215(5) -0.0123(6) -0.0066(5) 0.0029(5) C
C24B 0.033(1) 0.0373(9) 0.0212(5) -0.0127(7) -0.0068(5) 0.0016(5) C
C25B 0.035(1) 0.040(1) 0.0208(5) -0.012(1) -0.0061(5) 0.0021(5) C
C26B 0.034(2) 0.041(2) 0.0212(5) -0.011(1) -0.0056(5) 0.0044(6) C
C27B 0.032(2) 0.039(1) 0.0221(5) -0.0107(9) -0.0058(6) 0.0054(7) C
C28B 0.029(1) 0.0366(9) 0.0220(5) -0.0107(7) -0.0061(5) 0.0044(6) C
C29B 0.039(1) 0.0372(9) 0.0224(5) -0.0147(8) -0.0082(5) -0.0001(5) C
C30B 0.035(3) 0.061(3) 0.032(2) -0.016(2) -0.007(2) 0.023(2) C
C31B 0.031(3) 0.071(5) 0.051(4) -0.015(2) 0.002(2) 0.021(4) C
C32B 0.058(4) 0.063(3) 0.060(4) -0.011(3) 0.006(4) 0.037(3) C
C33B 0.077(5) 0.139(7) 0.031(2) -0.061(6) -0.013(3) 0.022(3) C
C34B 0.0300(7) 0.0299(6) 0.0231(5) -0.0095(5) -0.0047(5) 0.0034(4) C
C35B 0.0318(9) 0.0318(6) 0.0238(6) -0.0091(6) -0.0051(6) 0.0047(5) C
C36B 0.039(2) 0.0314(7) 0.0263(7) -0.0106(7) -0.0056(8) 0.0060(7) C
C37B 0.047(2) 0.0301(8) 0.0290(9) -0.0142(8) -0.007(1) 0.0057(6) C
C38B 0.045(1) 0.0290(7) 0.0279(8) -0.0145(6) -0.0069(8) 0.0037(5) C
C39B 0.0358(8) 0.0285(7) 0.0246(6) -0.0114(5) -0.0054(5) 0.0027(4) C
C40B 0.030(1) 0.0366(8) 0.0234(6) -0.0087(6) -0.0060(6) 0.0053(6) C
C41B 0.083(5) 0.037(3) 0.034(3) -0.030(3) 0.001(3) 0.009(2) C
C42B 0.488(9) 0.150(7) 0.102(6) -0.244(9) -0.172(9) 0.101(6) C
C43B 0.074(5) 0.061(8) 0.410(9) -0.037(4) -0.007(6) 0.016(8) C
C44B 0.172(9) 0.052(4) 0.073(5) -0.063(5) 0.034(7) -0.017(3) C
C45B 0.0289(7) 0.0311(6) 0.0226(5) -0.0148(5) -0.0062(4) 0.0019(4) C
C46B 0.0353(7) 0.0306(6) 0.0244(6) -0.0162(5) -0.0071(5) 0.0017(5) C
C47B 0.044(1) 0.0352(7) 0.0283(8) -0.0227(8) -0.0101(8) 0.0026(6) C
C48B 0.044(1) 0.043(1) 0.031(1) -0.028(1) -0.0124(9) 0.0044(8) C
C49B 0.0355(9) 0.044(1) 0.0283(8) -0.0239(8) -0.0108(7) 0.0047(7) C
C50B 0.0290(7) 0.0367(7) 0.0242(6) -0.0174(5) -0.0077(5) 0.0032(5) C
C51B 0.0356(7) 0.0284(7) 0.0239(6) -0.0118(5) -0.0056(5) 0.0014(5) C
C52B 0.042(3) 0.056(3) 0.061(4) -0.031(3) -0.014(3) 0.000(3) C
C53B 0.100(6) 0.072(4) 0.141(9) -0.063(4) -0.068(7) 0.040(5) C
C54B 0.047(3) 0.087(5) 0.221(9) -0.043(3) 0.014(4) -0.071(7) C
C55B 0.157(9) 0.140(9) 0.081(5) -0.114(9) -0.061(5) 0.020(5) C
O1Ac1 0.033(3) 0.037(2) 0.027(2) -0.011(2) -0.013(2) 0.004(2) O
O2Ac1 0.032(2) 0.030(2) 0.025(2) -0.005(2) -0.008(2) 0.008(2) O
C1Ac1 0.056(5) 0.069(5) 0.038(4) -0.008(4) -0.027(4) 0.002(4) C
C2Ac1 0.029(4) 0.053(4) 0.028(3) -0.016(3) -0.009(3) 0.009(3) C
C3Ac1 0.040(4) 0.054(5) 0.027(4) 0.005(3) -0.014(3) 0.007(3) C
C4Ac1 0.030(4) 0.046(4) 0.034(4) -0.004(3) -0.008(3) 0.007(3) C
C5Ac1 0.069(6) 0.045(4) 0.046(5) 0.013(4) -0.019(4) -0.002(4) C
O1Ac2 0.035(3) 0.043(3) 0.018(2) -0.017(2) -0.006(2) -0.005(2) O
O2Ac2 0.042(3) 0.029(2) 0.024(2) -0.019(2) 0.002(2) -0.007(2) O
C1Ac2 0.057(5) 0.084(6) 0.033(4) -0.036(5) -0.018(4) -0.004(4) C
C2Ac2 0.041(4) 0.057(4) 0.021(3) -0.035(3) -0.001(3) -0.003(3) C
C3Ac2 0.073(6) 0.047(4) 0.032(4) -0.037(4) -0.016(4) -0.002(3) C
C4Ac2 0.058(5) 0.038(4) 0.021(3) -0.032(4) 0.007(3) -0.005(3) C
C5Ac2 0.124(9) 0.031(4) 0.034(4) -0.026(5) -0.013(5) -0.003(3) C
O1T1 0.056(3) 0.095(4) 0.043(3) -0.038(3) -0.008(2) 0.014(2) O
C1T1 0.104(7) 0.197(8) 0.047(2) -0.103(7) 0.004(2) -0.009(3) C
C2T1 0.136(9) 0.240(9) 0.098(4) -0.136(9) -0.068(6) 0.106(7) C
C3T1 0.133(9) 0.122(5) 0.106(6) -0.088(7) -0.030(6) 0.033(5) C
C4T1 0.090(5) 0.111(4) 0.080(3) -0.052(4) 0.008(3) -0.021(3) C
O1T2 0.111(9) 0.241(9) 0.162(9) -0.014(9) -0.070(9) -0.069(9) O
C1T2 0.142(9) 0.287(9) 0.142(9) -0.040(9) -0.101(9) -0.023(9) C
C2T2 0.106(9) 0.111(9) 0.211(9) 0.007(9) -0.104(9) -0.035(9) C
C3T2 0.119(9) 0.250(9) 0.210(9) 0.002(9) -0.087(9) -0.126(9) C
C4T2 0.123(9) 0.145(9) 0.178(9) -0.015(9) -0.117(9) 0.010(9) C
C1Dm1 0.074(4) 0.109(4) 0.113(3) -0.041(3) -0.034(2) 0.038(3) C
Cl1Dm1 0.124(3) 0.231(4) 0.111(3) -0.106(3) -0.050(2) 0.043(3) Cl
Cl2Dm1 0.337(8) 0.157(4) 0.286(6) 0.096(4) -0.078(6) 0.000(4) Cl
C1Dm2 0.277(6) 0.313(8) 0.290(9) -0.150(6) -0.184(6) 0.128(5) C
Cl1Dm2 0.227(6) 0.265(8) 0.326(9) -0.094(6) -0.190(6) 0.115(6) Cl
Cl2Dm2 0.356(8) 0.353(9) 0.282(9) -0.217(8) -0.220(7) 0.186(6) Cl
C1Dm3 0.245(9) 0.293(9) 0.162(9) -0.006(9) -0.045(8) -0.026(9) C
Cl1Dm3 0.337(9) 0.317(9) 0.428(9) -0.052(9) -0.202(9) 0.054(9) Cl
Cl2Dm3 0.400(9) 0.699(9) 0.214(8) -0.255(9) -0.135(8) 0.121(9) Cl
C1Dm4 0.176(6) 0.138(5) 0.099(5) -0.122(5) -0.033(4) -0.034(4) C
Cl1Dm4 0.211(8) 0.257(8) 0.146(5) -0.102(7) -0.026(6) 0.047(7) Cl
Cl2Dm4 0.232(7) 0.255(8) 0.162(6) -0.150(6) -0.093(6) -0.022(5) Cl
C1Dm4' 0.175(6) 0.138(5) 0.096(5) -0.121(5) -0.032(4) -0.032(4) C
Cl1Dm4' 0.195(6) 0.169(6) 0.126(4) -0.103(5) -0.005(5) -0.005(4) Cl
Cl2Dm4' 0.274(9) 0.170(5) 0.201(8) -0.123(5) 0.002(7) -0.092(6) Cl
OW1 0.083(8) 0.493(9) 1.031(9) -0.164(9) -0.258(9) 0.638(9) O
O1Me 0.228(9) 0.100(5) 0.143(7) -0.025(7) -0.125(8) 0.017(5) O
ClMe 0.228(9) 0.100(5) 0.143(7) -0.025(7) -0.125(8) 0.017(5) Cl

# 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
Ti1 O1A 1.906(4) 1_555 1_555 no
Ti1 O2A 1.927(4) 1_555 1_555 no
Ti1 O6 1.874(4) 1_555 1_555 no
Ti1 O1B 1.873(4) 1_555 1_555 no
Ti1 O1Ac1 2.051(4) 1_555 1_555 no
Ti1 O2Ac1 2.105(4) 1_555 1_555 no
Ti2 O3A 1.986(4) 1_555 1_555 no
Ti2 O4A 1.913(4) 1_555 1_555 no
Ti2 O6 1.824(4) 1_555 1_555 no
Ti2 O5B 1.913(4) 1_555 1_555 no
Ti2 O1Ac2 2.043(4) 1_555 1_555 no
Ti2 O2Ac2 2.080(4) 1_555 1_555 no
K1 O1A 2.929(4) 1_555 1_555 no
K1 O4A 2.797(4) 1_555 1_555 no
K1 O6 2.763(4) 1_555 1_555 no
K1 O1Me 2.845(8) 1_555 1_555 no
K2 O1B 2.906(4) 1_555 1_555 no
K2 O2B 2.668(4) 1_555 1_555 no
K2 O4B 2.926(4) 1_555 1_555 no
K2 O5B 2.650(4) 1_555 1_555 no
K2 O1T1 2.617(6) 1_555 1_555 no
O1A C1A 1.365(5) 1_555 1_555 no
O2A C12A 1.359(5) 1_555 1_555 no
O3A C23A 1.374(5) 1_555 1_555 no
O4A C34A 1.372(5) 1_555 1_555 no
O5A C45A 1.361(5) 1_555 1_555 no
C1A C2A 1.403(2) 1_555 1_555 no
C1A C6A 1.403(2) 1_555 1_555 no
C2A C3A 1.392(2) 1_555 1_555 no
C2A C7A 1.505(7) 1_555 1_555 no
C3A C4A 1.391(2) 1_555 1_555 no
C4A C5A 1.391(2) 1_555 1_555 no
C4A C8A 1.533(5) 1_555 1_555 no
C5A C6A 1.392(2) 1_555 1_555 no
C6A C18A 1.541(6) 1_555 1_555 no
C7A C50A 1.521(7) 1_555 1_555 no
C8A C9A 1.506(2) 1_555 1_555 no
C8A C10A 1.506(2) 1_555 1_555 no
C8A C11A 1.506(2) 1_555 1_555 no
C12A C13A 1.403(2) 1_555 1_555 no
C12A C17A 1.403(2) 1_555 1_555 no
C13A C14A 1.392(2) 1_555 1_555 no
C13A C18A 1.492(7) 1_555 1_555 no
C14A C15A 1.391(2) 1_555 1_555 no
C15A C16A 1.391(2) 1_555 1_555 no
C15A C19A 1.545(6) 1_555 1_555 no
C16A C17A 1.392(2) 1_555 1_555 no
C17A C29A 1.513(6) 1_555 1_555 no
C19A C20A 1.506(2) 1_555 1_555 no
C19A C21A 1.506(2) 1_555 1_555 no
C19A C22A 1.506(2) 1_555 1_555 no
C23A C24A 1.403(2) 1_555 1_555 no
C23A C28A 1.403(2) 1_555 1_555 no
C24A C25A 1.392(2) 1_555 1_555 no
C24A C29A 1.536(6) 1_555 1_555 no
C25A C26A 1.391(2) 1_555 1_555 no
C26A C27A 1.391(2) 1_555 1_555 no
C26A C30A 1.532(5) 1_555 1_555 no
C27A C28A 1.392(2) 1_555 1_555 no
C28A C40A 1.503(6) 1_555 1_555 no
C30A C31A 1.506(2) 1_555 1_555 no
C30A C32A 1.506(2) 1_555 1_555 no
C30A C33A 1.506(2) 1_555 1_555 no
C34A C35A 1.403(2) 1_555 1_555 no
C34A C39A 1.403(2) 1_555 1_555 no
C35A C36A 1.392(2) 1_555 1_555 no
C35A C40A 1.493(7) 1_555 1_555 no
C36A C37A 1.391(2) 1_555 1_555 no
C37A C38A 1.391(2) 1_555 1_555 no
C37A C41A 1.569(5) 1_555 1_555 no
C38A C39A 1.392(2) 1_555 1_555 no
C39A C51A 1.513(7) 1_555 1_555 no
C41A C42A 1.506(2) 1_555 1_555 no
C41A C43A 1.506(2) 1_555 1_555 no
C41A C44A 1.506(2) 1_555 1_555 no
C45A C46A 1.403(2) 1_555 1_555 no
C45A C50A 1.403(2) 1_555 1_555 no
C46A C47A 1.392(2) 1_555 1_555 no
C46A C51A 1.501(6) 1_555 1_555 no
C47A C48A 1.391(2) 1_555 1_555 no
C48A C49A 1.391(2) 1_555 1_555 no
C48A C52A 1.539(6) 1_555 1_555 no
C49A C50A 1.392(2) 1_555 1_555 no
C52A C53A 1.506(2) 1_555 1_555 no
C52A C54A 1.506(2) 1_555 1_555 no
C52A C55A 1.506(2) 1_555 1_555 no
O1B C1B 1.360(5) 1_555 1_555 no
O2B C12B 1.359(5) 1_555 1_555 no
O3B C23B 1.367(5) 1_555 1_555 no
O4B C34B 1.378(5) 1_555 1_555 no
O5B C45B 1.364(5) 1_555 1_555 no
C1B C2B 1.403(2) 1_555 1_555 no
C1B C6B 1.403(2) 1_555 1_555 no
C2B C3B 1.392(2) 1_555 1_555 no
C2B C7B 1.525(7) 1_555 1_555 no
C3B C4B 1.391(2) 1_555 1_555 no
C4B C5B 1.391(2) 1_555 1_555 no
C4B C8B 1.536(5) 1_555 1_555 no
C5B C6B 1.392(2) 1_555 1_555 no
C6B C18B 1.533(7) 1_555 1_555 no
C7B C50B 1.516(7) 1_555 1_555 no
C8B C9B 1.506(2) 1_555 1_555 no
C8B C10B 1.506(2) 1_555 1_555 no
C8B C11B 1.506(2) 1_555 1_555 no
C12B C13B 1.403(2) 1_555 1_555 no
C12B C17B 1.403(2) 1_555 1_555 no
C13B C14B 1.392(2) 1_555 1_555 no
C13B C18B 1.538(7) 1_555 1_555 no
C14B C15B 1.391(2) 1_555 1_555 no
C15B C16B 1.391(2) 1_555 1_555 no
C15B C19B 1.558(6) 1_555 1_555 no
C16B C17B 1.392(2) 1_555 1_555 no
C17B C29B 1.510(7) 1_555 1_555 no
C19B C20B 1.506(2) 1_555 1_555 no
C19B C21B 1.506(2) 1_555 1_555 no
C19B C22B 1.506(2) 1_555 1_555 no
C23B C24B 1.403(2) 1_555 1_555 no
C23B C28B 1.403(2) 1_555 1_555 no
C24B C25B 1.392(2) 1_555 1_555 no
C24B C29B 1.532(7) 1_555 1_555 no
C25B C26B 1.391(2) 1_555 1_555 no
C26B C27B 1.391(2) 1_555 1_555 no
C26B C30B 1.543(5) 1_555 1_555 no
C27B C28B 1.392(2) 1_555 1_555 no
C28B C40B 1.518(7) 1_555 1_555 no
C30B C31B 1.506(2) 1_555 1_555 no
C30B C32B 1.506(2) 1_555 1_555 no
C30B C33B 1.506(2) 1_555 1_555 no
C34B C35B 1.403(2) 1_555 1_555 no
C34B C39B 1.403(2) 1_555 1_555 no
C35B C36B 1.392(2) 1_555 1_555 no
C35B C40B 1.511(7) 1_555 1_555 no
C36B C37B 1.391(2) 1_555 1_555 no
C37B C38B 1.391(2) 1_555 1_555 no
C37B C41B 1.529(6) 1_555 1_555 no
C38B C39B 1.392(2) 1_555 1_555 no
C39B C51B 1.519(7) 1_555 1_555 no
C41B C42B 1.506(2) 1_555 1_555 no
C41B C43B 1.506(2) 1_555 1_555 no
C41B C44B 1.506(2) 1_555 1_555 no
C45B C46B 1.403(2) 1_555 1_555 no
C45B C50B 1.403(2) 1_555 1_555 no
C46B C47B 1.392(2) 1_555 1_555 no
C46B C51B 1.526(7) 1_555 1_555 no
C47B C48B 1.391(2) 1_555 1_555 no
C48B C49B 1.391(2) 1_555 1_555 no
C48B C52B 1.537(5) 1_555 1_555 no
C49B C50B 1.392(2) 1_555 1_555 no
C52B C53B 1.506(2) 1_555 1_555 no
C52B C54B 1.506(2) 1_555 1_555 no
C52B C55B 1.506(2) 1_555 1_555 no
O1Ac1 C2Ac1 1.268(8) 1_555 1_555 no
O2Ac1 C4Ac1 1.258(8) 1_555 1_555 no
C1Ac1 C2Ac1 1.518(10) 1_555 1_555 no
C2Ac1 C3Ac1 1.375(10) 1_555 1_555 no
C3Ac1 C4Ac1 1.405(10) 1_555 1_555 no
C4Ac1 C5Ac1 1.485(10) 1_555 1_555 no
O1Ac2 C2Ac2 1.288(7) 1_555 1_555 no
O2Ac2 C4Ac2 1.265(8) 1_555 1_555 no
C1Ac2 C2Ac2 1.483(11) 1_555 1_555 no
C2Ac2 C3Ac2 1.404(10) 1_555 1_555 no
C3Ac2 C4Ac2 1.388(11) 1_555 1_555 no
C4Ac2 C5Ac2 1.500(10) 1_555 1_555 no
O1T1 C1T1 1.403(11) 1_555 1_555 no
O1T1 C4T1 1.438(13) 1_555 1_555 no
C1T1 C2T1 1.594(19) 1_555 1_555 no
C2T1 C3T1 1.440(19) 1_555 1_555 no
C3T1 C4T1 1.398(15) 1_555 1_555 no
O1T2 C1T2 1.442(22) 1_555 1_555 no
O1T2 C4T2 1.448(24) 1_555 1_555 no
C1T2 C2T2 1.445(21) 1_555 1_555 no
C2T2 C3T2 1.473(20) 1_555 1_555 no
C3T2 C4T2 1.472(20) 1_555 1_555 no
C1Dm1 Cl1Dm1 1.666(4) 1_555 1_555 no
C1Dm1 Cl2Dm1 1.666(4) 1_555 1_555 no
C1Dm2 Cl1Dm2 1.666(4) 1_555 1_555 no
C1Dm2 Cl2Dm2 1.666(4) 1_555 1_555 no
C1Dm3 Cl1Dm3 1.666(4) 1_555 1_555 no
C1Dm3 Cl2Dm3 1.666(4) 1_555 1_555 no
C1Dm4 Cl1Dm4 1.666(4) 1_555 1_555 no
C1Dm4 Cl2Dm4 1.666(4) 1_555 1_555 no
C1Dm4' Cl1Dm4' 1.666(4) 1_555 1_555 no
C1Dm4' Cl2Dm4' 1.666(4) 1_555 1_555 no
O1Me ClMe 1.505(14) 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 Ti1 O2A 89.0(2) 1_555 1_555 1_555 no
O1A Ti1 O6 93.6(2) 1_555 1_555 1_555 no
O1A Ti1 O1B 169.6(2) 1_555 1_555 1_555 no
O1A Ti1 O1Ac1 91.1(2) 1_555 1_555 1_555 no
O1A Ti1 O2Ac1 84.6(2) 1_555 1_555 1_555 no
O2A Ti1 O6 97.6(2) 1_555 1_555 1_555 no
O2A Ti1 O1B 87.3(2) 1_555 1_555 1_555 no
O2A Ti1 O1Ac1 170.7(2) 1_555 1_555 1_555 no
O2A Ti1 O2Ac1 90.4(2) 1_555 1_555 1_555 no
O6 Ti1 O1B 96.5(2) 1_555 1_555 1_555 no
O6 Ti1 O1Ac1 91.6(2) 1_555 1_555 1_555 no
O6 Ti1 O2Ac1 171.7(2) 1_555 1_555 1_555 no
O1B Ti1 O1Ac1 91.0(2) 1_555 1_555 1_555 no
O1B Ti1 O2Ac1 85.6(2) 1_555 1_555 1_555 no
O1Ac1 Ti1 O2Ac1 80.3(2) 1_555 1_555 1_555 no
O3A Ti2 O4A 91.9(2) 1_555 1_555 1_555 no
O3A Ti2 O6 97.2(2) 1_555 1_555 1_555 no
O3A Ti2 O5B 85.2(2) 1_555 1_555 1_555 no
O3A Ti2 O1Ac2 173.8(2) 1_555 1_555 1_555 no
O3A Ti2 O2Ac2 94.7(2) 1_555 1_555 1_555 no
O4A Ti2 O6 94.5(2) 1_555 1_555 1_555 no
O4A Ti2 O5B 164.9(2) 1_555 1_555 1_555 no
O4A Ti2 O1Ac2 91.7(2) 1_555 1_555 1_555 no
O4A Ti2 O2Ac2 81.1(2) 1_555 1_555 1_555 no
O6 Ti2 O5B 100.6(2) 1_555 1_555 1_555 no
O6 Ti2 O1Ac2 87.6(2) 1_555 1_555 1_555 no
O6 Ti2 O2Ac2 167.5(2) 1_555 1_555 1_555 no
O5B Ti2 O1Ac2 89.9(2) 1_555 1_555 1_555 no
O5B Ti2 O2Ac2 84.4(2) 1_555 1_555 1_555 no
O1Ac2 Ti2 O2Ac2 80.9(2) 1_555 1_555 1_555 no
O1A K1 O4A 111.7(1) 1_555 1_555 1_555 no
O1A K1 O6 57.8(1) 1_555 1_555 1_555 no
O1A K1 O1Me 88.1(2) 1_555 1_555 1_555 no
O4A K1 O6 59.1(1) 1_555 1_555 1_555 no
O4A K1 O1Me 158.6(2) 1_555 1_555 1_555 no
O6 K1 O1Me 133.2(2) 1_555 1_555 1_555 no
O1B K2 O2B 73.1(1) 1_555 1_555 1_555 no
O1B K2 O4B 142.4(1) 1_555 1_555 1_555 no
O1B K2 O5B 71.8(1) 1_555 1_555 1_555 no
O1B K2 O1T1 118.3(2) 1_555 1_555 1_555 no
O2B K2 O4B 119.9(1) 1_555 1_555 1_555 no
O2B K2 O5B 137.5(1) 1_555 1_555 1_555 no
O2B K2 O1T1 107.6(2) 1_555 1_555 1_555 no
O4B K2 O5B 78.1(1) 1_555 1_555 1_555 no
O4B K2 O1T1 92.5(2) 1_555 1_555 1_555 no
O5B K2 O1T1 109.7(2) 1_555 1_555 1_555 no
Ti1 O1A K1 99.1(2) 1_555 1_555 1_555 no
Ti1 O1A C1A 144.3(3) 1_555 1_555 1_555 no
K1 O1A C1A 115.1(3) 1_555 1_555 1_555 no
Ti1 O2A C12A 137.6(3) 1_555 1_555 1_555 no
Ti2 O3A C23A 122.2(3) 1_555 1_555 1_555 no
Ti2 O4A K1 99.1(2) 1_555 1_555 1_555 no
Ti2 O4A C34A 138.1(3) 1_555 1_555 1_555 no
K1 O4A C34A 121.5(3) 1_555 1_555 1_555 no
Ti1 O6 Ti2 151.5(2) 1_555 1_555 1_555 no
Ti1 O6 K1 105.8(2) 1_555 1_555 1_555 no
Ti2 O6 K1 102.7(2) 1_555 1_555 1_555 no
O1A C1A C2A 117.5(3) 1_555 1_555 1_555 no
O1A C1A C6A 121.8(3) 1_555 1_555 1_555 no
C2A C1A C6A 119.9(2) 1_555 1_555 1_555 no
C1A C2A C3A 118.9(1) 1_555 1_555 1_555 no
C1A C2A C7A 120.3(3) 1_555 1_555 1_555 no
C3A C2A C7A 120.5(3) 1_555 1_555 1_555 no
C2A C3A C4A 122.7(1) 1_555 1_555 1_555 no
C3A C4A C5A 116.9(2) 1_555 1_555 1_555 no
C3A C4A C8A 120.5(3) 1_555 1_555 1_555 no
C5A C4A C8A 122.5(3) 1_555 1_555 1_555 no
C4A C5A C6A 122.7(1) 1_555 1_555 1_555 no
C1A C6A C5A 118.9(1) 1_555 1_555 1_555 no
C1A C6A C18A 122.5(3) 1_555 1_555 1_555 no
C5A C6A C18A 118.3(3) 1_555 1_555 1_555 no
C2A C7A C50A 114.1(5) 1_555 1_555 1_555 no
C4A C8A C9A 112.3(4) 1_555 1_555 1_555 no
C4A C8A C10A 107.5(4) 1_555 1_555 1_555 no
C4A C8A C11A 111.5(4) 1_555 1_555 1_555 no
C9A C8A C10A 108.5(1) 1_555 1_555 1_555 no
C9A C8A C11A 108.5(1) 1_555 1_555 1_555 no
C10A C8A C11A 108.5(1) 1_555 1_555 1_555 no
O2A C12A C13A 120.1(3) 1_555 1_555 1_555 no
O2A C12A C17A 118.6(3) 1_555 1_555 1_555 no
C13A C12A C17A 119.9(2) 1_555 1_555 1_555 no
C12A C13A C14A 118.9(1) 1_555 1_555 1_555 no
C12A C13A C18A 120.2(3) 1_555 1_555 1_555 no
C14A C13A C18A 120.9(3) 1_555 1_555 1_555 no
C13A C14A C15A 122.7(1) 1_555 1_555 1_555 no
C14A C15A C16A 116.9(2) 1_555 1_555 1_555 no
C14A C15A C19A 121.3(3) 1_555 1_555 1_555 no
C16A C15A C19A 121.3(3) 1_555 1_555 1_555 no
C15A C16A C17A 122.7(1) 1_555 1_555 1_555 no
C12A C17A C16A 118.9(1) 1_555 1_555 1_555 no
C12A C17A C29A 119.1(3) 1_555 1_555 1_555 no
C16A C17A C29A 121.4(3) 1_555 1_555 1_555 no
C6A C18A C13A 113.6(4) 1_555 1_555 1_555 no
C15A C19A C20A 109.1(5) 1_555 1_555 1_555 no
C15A C19A C21A 108.4(5) 1_555 1_555 1_555 no
C15A C19A C22A 113.7(4) 1_555 1_555 1_555 no
C20A C19A C21A 108.5(1) 1_555 1_555 1_555 no
C20A C19A C22A 108.5(1) 1_555 1_555 1_555 no
C21A C19A C22A 108.5(1) 1_555 1_555 1_555 no
O3A C23A C24A 121.3(3) 1_555 1_555 1_555 no
O3A C23A C28A 118.5(3) 1_555 1_555 1_555 no
C24A C23A C28A 119.9(2) 1_555 1_555 1_555 no
C23A C24A C25A 118.9(1) 1_555 1_555 1_555 no
C23A C24A C29A 119.6(3) 1_555 1_555 1_555 no
C25A C24A C29A 120.9(3) 1_555 1_555 1_555 no
C24A C25A C26A 122.7(1) 1_555 1_555 1_555 no
C25A C26A C27A 116.9(2) 1_555 1_555 1_555 no
C25A C26A C30A 122.6(3) 1_555 1_555 1_555 no
C27A C26A C30A 120.4(3) 1_555 1_555 1_555 no
C26A C27A C28A 122.7(1) 1_555 1_555 1_555 no
C23A C28A C27A 118.9(1) 1_555 1_555 1_555 no
C23A C28A C40A 121.5(3) 1_555 1_555 1_555 no
C27A C28A C40A 119.6(3) 1_555 1_555 1_555 no
C17A C29A C24A 116.5(4) 1_555 1_555 1_555 no
C26A C30A C31A 111.8(4) 1_555 1_555 1_555 no
C26A C30A C32A 109.6(4) 1_555 1_555 1_555 no
C26A C30A C33A 109.8(4) 1_555 1_555 1_555 no
C31A C30A C32A 108.5(1) 1_555 1_555 1_555 no
C31A C30A C33A 108.5(1) 1_555 1_555 1_555 no
C32A C30A C33A 108.5(1) 1_555 1_555 1_555 no
O4A C34A C35A 121.1(3) 1_555 1_555 1_555 no
O4A C34A C39A 118.6(3) 1_555 1_555 1_555 no
C35A C34A C39A 119.9(2) 1_555 1_555 1_555 no
C34A C35A C36A 118.9(1) 1_555 1_555 1_555 no
C34A C35A C40A 121.2(3) 1_555 1_555 1_555 no
C36A C35A C40A 119.9(3) 1_555 1_555 1_555 no
C35A C36A C37A 122.7(1) 1_555 1_555 1_555 no
C36A C37A C38A 116.9(2) 1_555 1_555 1_555 no
C36A C37A C41A 121.1(3) 1_555 1_555 1_555 no
C38A C37A C41A 120.9(3) 1_555 1_555 1_555 no
C37A C38A C39A 122.7(1) 1_555 1_555 1_555 no
C34A C39A C38A 118.9(1) 1_555 1_555 1_555 no
C34A C39A C51A 120.2(3) 1_555 1_555 1_555 no
C38A C39A C51A 120.9(3) 1_555 1_555 1_555 no
C28A C40A C35A 109.5(4) 1_555 1_555 1_555 no
C37A C41A C42A 112.6(4) 1_555 1_555 1_555 no
C37A C41A C43A 108.9(4) 1_555 1_555 1_555 no
C37A C41A C44A 109.8(4) 1_555 1_555 1_555 no
C42A C41A C43A 108.5(1) 1_555 1_555 1_555 no
C42A C41A C44A 108.5(1) 1_555 1_555 1_555 no
C43A C41A C44A 108.5(1) 1_555 1_555 1_555 no
O5A C45A C46A 120.8(3) 1_555 1_555 1_555 no
O5A C45A C50A 119.0(3) 1_555 1_555 1_555 no
C46A C45A C50A 119.9(2) 1_555 1_555 1_555 no
C45A C46A C47A 118.9(1) 1_555 1_555 1_555 no
C45A C46A C51A 121.1(4) 1_555 1_555 1_555 no
C47A C46A C51A 119.8(3) 1_555 1_555 1_555 no
C46A C47A C48A 122.7(1) 1_555 1_555 1_555 no
C47A C48A C49A 116.9(2) 1_555 1_555 1_555 no
C47A C48A C52A 120.4(3) 1_555 1_555 1_555 no
C49A C48A C52A 122.1(3) 1_555 1_555 1_555 no
C48A C49A C50A 122.7(1) 1_555 1_555 1_555 no
C7A C50A C45A 120.9(3) 1_555 1_555 1_555 no
C7A C50A C49A 120.2(3) 1_555 1_555 1_555 no
C45A C50A C49A 118.9(1) 1_555 1_555 1_555 no
C39A C51A C46A 113.7(5) 1_555 1_555 1_555 no
C48A C52A C53A 110.9(5) 1_555 1_555 1_555 no
C48A C52A C54A 108.6(5) 1_555 1_555 1_555 no
C48A C52A C55A 111.8(5) 1_555 1_555 1_555 no
C53A C52A C54A 108.5(1) 1_555 1_555 1_555 no
C53A C52A C55A 108.5(1) 1_555 1_555 1_555 no
C54A C52A C55A 108.5(1) 1_555 1_555 1_555 no
Ti1 O1B K2 117.1(2) 1_555 1_555 1_555 no
Ti1 O1B C1B 153.5(3) 1_555 1_555 1_555 no
K2 O1B C1B 89.4(3) 1_555 1_555 1_555 no
K2 O2B C12B 120.6(3) 1_555 1_555 1_555 no
K2 O4B C34B 111.2(3) 1_555 1_555 1_555 no
Ti2 O5B K2 115.2(2) 1_555 1_555 1_555 no
Ti2 O5B C45B 137.3(3) 1_555 1_555 1_555 no
K2 O5B C45B 107.5(3) 1_555 1_555 1_555 no
O1B C1B C2B 119.7(3) 1_555 1_555 1_555 no
O1B C1B C6B 119.9(3) 1_555 1_555 1_555 no
C2B C1B C6B 119.9(2) 1_555 1_555 1_555 no
C1B C2B C3B 118.9(1) 1_555 1_555 1_555 no
C1B C2B C7B 121.5(3) 1_555 1_555 1_555 no
C3B C2B C7B 119.5(3) 1_555 1_555 1_555 no
C2B C3B C4B 122.7(1) 1_555 1_555 1_555 no
C3B C4B C5B 116.9(2) 1_555 1_555 1_555 no
C3B C4B C8B 122.5(3) 1_555 1_555 1_555 no
C5B C4B C8B 120.5(3) 1_555 1_555 1_555 no
C4B C5B C6B 122.7(1) 1_555 1_555 1_555 no
C1B C6B C5B 118.9(1) 1_555 1_555 1_555 no
C1B C6B C18B 122.4(3) 1_555 1_555 1_555 no
C5B C6B C18B 118.7(3) 1_555 1_555 1_555 no
C2B C7B C50B 112.3(4) 1_555 1_555 1_555 no
C4B C8B C9B 113.5(4) 1_555 1_555 1_555 no
C4B C8B C10B 110.3(4) 1_555 1_555 1_555 no
C4B C8B C11B 107.5(4) 1_555 1_555 1_555 no
C9B C8B C10B 108.5(1) 1_555 1_555 1_555 no
C9B C8B C11B 108.5(1) 1_555 1_555 1_555 no
C10B C8B C11B 108.5(1) 1_555 1_555 1_555 no
O2B C12B C13B 122.2(3) 1_555 1_555 1_555 no
O2B C12B C17B 117.8(3) 1_555 1_555 1_555 no
C13B C12B C17B 119.9(2) 1_555 1_555 1_555 no
C12B C13B C14B 118.9(1) 1_555 1_555 1_555 no
C12B C13B C18B 120.5(4) 1_555 1_555 1_555 no
C14B C13B C18B 120.6(4) 1_555 1_555 1_555 no
C13B C14B C15B 122.7(1) 1_555 1_555 1_555 no
C14B C15B C16B 116.9(2) 1_555 1_555 1_555 no
C14B C15B C19B 120.6(4) 1_555 1_555 1_555 no
C16B C15B C19B 122.2(4) 1_555 1_555 1_555 no
C15B C16B C17B 122.7(1) 1_555 1_555 1_555 no
C12B C17B C16B 118.9(1) 1_555 1_555 1_555 no
C12B C17B C29B 120.3(4) 1_555 1_555 1_555 no
C16B C17B C29B 120.7(3) 1_555 1_555 1_555 no
C6B C18B C13B 111.8(5) 1_555 1_555 1_555 no
C15B C19B C20B 109.6(7) 1_555 1_555 1_555 no
C15B C19B C21B 112.4(6) 1_555 1_555 1_555 no
C15B C19B C22B 109.3(6) 1_555 1_555 1_555 no
C20B C19B C21B 108.5(1) 1_555 1_555 1_555 no
C20B C19B C22B 108.5(1) 1_555 1_555 1_555 no
C21B C19B C22B 108.5(1) 1_555 1_555 1_555 no
O3B C23B C24B 118.2(3) 1_555 1_555 1_555 no
O3B C23B C28B 121.9(3) 1_555 1_555 1_555 no
C24B C23B C28B 119.9(2) 1_555 1_555 1_555 no
C23B C24B C25B 118.9(1) 1_555 1_555 1_555 no
C23B C24B C29B 120.7(3) 1_555 1_555 1_555 no
C25B C24B C29B 120.2(3) 1_555 1_555 1_555 no
C24B C25B C26B 122.7(1) 1_555 1_555 1_555 no
C25B C26B C27B 116.9(2) 1_555 1_555 1_555 no
C25B C26B C30B 120.7(3) 1_555 1_555 1_555 no
C27B C26B C30B 122.4(3) 1_555 1_555 1_555 no
C26B C27B C28B 122.7(1) 1_555 1_555 1_555 no
C23B C28B C27B 118.9(1) 1_555 1_555 1_555 no
C23B C28B C40B 120.5(3) 1_555 1_555 1_555 no
C27B C28B C40B 120.3(3) 1_555 1_555 1_555 no
C17B C29B C24B 114.0(5) 1_555 1_555 1_555 no
C26B C30B C31B 110.1(4) 1_555 1_555 1_555 no
C26B C30B C32B 111.6(4) 1_555 1_555 1_555 no
C26B C30B C33B 109.6(4) 1_555 1_555 1_555 no
C31B C30B C32B 108.5(1) 1_555 1_555 1_555 no
C31B C30B C33B 108.5(1) 1_555 1_555 1_555 no
C32B C30B C33B 108.5(1) 1_555 1_555 1_555 no
O4B C34B C35B 116.5(3) 1_555 1_555 1_555 no
O4B C34B C39B 123.6(3) 1_555 1_555 1_555 no
C35B C34B C39B 119.9(2) 1_555 1_555 1_555 no
C34B C35B C36B 118.9(1) 1_555 1_555 1_555 no
C34B C35B C40B 121.0(3) 1_555 1_555 1_555 no
C36B C35B C40B 119.9(3) 1_555 1_555 1_555 no
C35B C36B C37B 122.7(1) 1_555 1_555 1_555 no
C36B C37B C38B 116.9(2) 1_555 1_555 1_555 no
C36B C37B C41B 122.7(3) 1_555 1_555 1_555 no
C38B C37B C41B 120.4(4) 1_555 1_555 1_555 no
C37B C38B C39B 122.7(1) 1_555 1_555 1_555 no
C34B C39B C38B 118.9(1) 1_555 1_555 1_555 no
C34B C39B C51B 121.5(3) 1_555 1_555 1_555 no
C38B C39B C51B 119.6(3) 1_555 1_555 1_555 no
C28B C40B C35B 114.7(5) 1_555 1_555 1_555 no
C37B C41B C42B 111.7(5) 1_555 1_555 1_555 no
C37B C41B C43B 109.4(5) 1_555 1_555 1_555 no
C37B C41B C44B 110.3(5) 1_555 1_555 1_555 no
C42B C41B C43B 108.5(1) 1_555 1_555 1_555 no
C42B C41B C44B 108.5(1) 1_555 1_555 1_555 no
C43B C41B C44B 108.5(1) 1_555 1_555 1_555 no
O5B C45B C46B 121.0(3) 1_555 1_555 1_555 no
O5B C45B C50B 119.1(3) 1_555 1_555 1_555 no
C46B C45B C50B 119.9(2) 1_555 1_555 1_555 no
C45B C46B C47B 118.9(1) 1_555 1_555 1_555 no
C45B C46B C51B 121.0(3) 1_555 1_555 1_555 no
C47B C46B C51B 120.1(3) 1_555 1_555 1_555 no
C46B C47B C48B 122.7(1) 1_555 1_555 1_555 no
C47B C48B C49B 116.9(2) 1_555 1_555 1_555 no
C47B C48B C52B 121.4(3) 1_555 1_555 1_555 no
C49B C48B C52B 121.7(3) 1_555 1_555 1_555 no
C48B C49B C50B 122.7(1) 1_555 1_555 1_555 no
C7B C50B C45B 121.0(3) 1_555 1_555 1_555 no
C7B C50B C49B 120.0(3) 1_555 1_555 1_555 no
C45B C50B C49B 118.9(1) 1_555 1_555 1_555 no
C39B C51B C46B 114.7(5) 1_555 1_555 1_555 no
C48B C52B C53B 113.2(4) 1_555 1_555 1_555 no
C48B C52B C54B 109.7(4) 1_555 1_555 1_555 no
C48B C52B C55B 108.4(5) 1_555 1_555 1_555 no
C53B C52B C54B 108.5(1) 1_555 1_555 1_555 no
C53B C52B C55B 108.5(1) 1_555 1_555 1_555 no
C54B C52B C55B 108.5(1) 1_555 1_555 1_555 no
Ti1 O1Ac1 C2Ac1 132.3(4) 1_555 1_555 1_555 no
Ti1 O2Ac1 C4Ac1 130.9(4) 1_555 1_555 1_555 no
O1Ac1 C2Ac1 C1Ac1 116.1(6) 1_555 1_555 1_555 no
O1Ac1 C2Ac1 C3Ac1 125.0(6) 1_555 1_555 1_555 no
C1Ac1 C2Ac1 C3Ac1 118.9(6) 1_555 1_555 1_555 no
C2Ac1 C3Ac1 C4Ac1 122.8(6) 1_555 1_555 1_555 no
O2Ac1 C4Ac1 C3Ac1 122.8(6) 1_555 1_555 1_555 no
O2Ac1 C4Ac1 C5Ac1 116.6(6) 1_555 1_555 1_555 no
C3Ac1 C4Ac1 C5Ac1 120.5(6) 1_555 1_555 1_555 no
Ti2 O1Ac2 C2Ac2 134.7(5) 1_555 1_555 1_555 no
Ti2 O2Ac2 C4Ac2 133.9(5) 1_555 1_555 1_555 no
O1Ac2 C2Ac2 C1Ac2 115.7(7) 1_555 1_555 1_555 no
O1Ac2 C2Ac2 C3Ac2 122.9(7) 1_555 1_555 1_555 no
C1Ac2 C2Ac2 C3Ac2 121.4(6) 1_555 1_555 1_555 no
C2Ac2 C3Ac2 C4Ac2 123.1(6) 1_555 1_555 1_555 no
O2Ac2 C4Ac2 C3Ac2 123.6(6) 1_555 1_555 1_555 no
O2Ac2 C4Ac2 C5Ac2 116.2(7) 1_555 1_555 1_555 no
C3Ac2 C4Ac2 C5Ac2 120.1(6) 1_555 1_555 1_555 no
K2 O1T1 C1T1 126.9(6) 1_555 1_555 1_555 no
K2 O1T1 C4T1 124.9(6) 1_555 1_555 1_555 no
C1T1 O1T1 C4T1 108.1(8) 1_555 1_555 1_555 no
O1T1 C1T1 C2T1 98.7(10) 1_555 1_555 1_555 no
C1T1 C2T1 C3T1 105.7(9) 1_555 1_555 1_555 no
C2T1 C3T1 C4T1 100.0(10) 1_555 1_555 1_555 no
O1T1 C4T1 C3T1 113.0(10) 1_555 1_555 1_555 no
C1T2 O1T2 C4T2 104.8(13) 1_555 1_555 1_555 no
O1T2 C1T2 C2T2 107.4(11) 1_555 1_555 1_555 no
C1T2 C2T2 C3T2 105.0(10) 1_555 1_555 1_555 no
C2T2 C3T2 C4T2 103.0(11) 1_555 1_555 1_555 no
O1T2 C4T2 C3T2 101.5(13) 1_555 1_555 1_555 no
Cl1Dm1 C1Dm1 Cl2Dm1 116.2(4) 1_555 1_555 1_555 no
Cl1Dm2 C1Dm2 Cl2Dm2 116.2(4) 1_555 1_555 1_555 no
Cl1Dm3 C1Dm3 Cl2Dm3 116.2(4) 1_555 1_555 1_555 no
Cl1Dm4 C1Dm4 Cl2Dm4 116.2(4) 1_555 1_555 1_555 no
Cl1Dm4' C1Dm4' Cl2Dm4' 116.2(4) 1_555 1_555 1_555 no
K1 O1Me ClMe 130.9(7) 1_555 1_555 1_555 no