# 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 L. Raston'
'Nicholas K. Roberts'

_publ_contact_author_name        'Prof Robert Norman Lamb'
_publ_contact_author_address     
;
School of Chemical Sciences
Universtiy of New South Wales
Sydney
New  South Wales
2052
AUSTRALIA
;

_publ_contact_author_email       R.LAMB@UNSW.EDU.AU

_publ_section_title              
;
2:1 Ba/Ti(IV) Heterobimetallic complex based on two
calix[6]arenes
;

_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.
;

data_AJP8
_database_code_CSD               205214
_audit_creation_method           'RAELSPUB and manual entry'
_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         'C66 H80 Ba Ti0.5 O6,1.25(C H2 Cl2),3(C H4 O)'
_chemical_formula_sum            'C70.25 H94.5 Ba Cl2.5 O9 Ti0.5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1332.9

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   14.674(3)
_cell_length_b                   14.360(3)
_cell_length_c                   33.624(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.936(4)
_cell_angle_gamma                90
_cell_volume                     6979(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    150
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2790.0
_exptl_absorpt_coefficient_mu    0.767
_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            69102
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          
; Phenyl rings were modelled as six identical planar groups with refineable
mm2 symmetry, and t-butyls as six 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 dichloromethane molecules. Single atom
anisotropic parameters were used for the Ti and Ba and the atoms of the
methanols.
;

_reflns_number_total             16640
_reflns_number_gt                11154
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_ref         0.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         11154
_refine_ls_number_parameters     315
_refine_ls_goodness_of_fit_ref   1.84
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.008
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.87
_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
Ba1 0.61769(2) 0.39657(3) 0.59916(1) 0.0171(1) Uani Ba 1.0
Ti1 0.5000 0.5000 0.5000 0.0112(3) Uani Ti 1.0
O1 0.5800(3) 0.3954(3) 0.5169(1) 0.0156(4) Uani O 1.0
O2 0.3959(3) 0.4307(3) 0.5134(1) 0.0159(4) Uani O 1.0
O3 0.5331(3) 0.5382(3) 0.5561(1) 0.0155(4) Uani O 1.0
O4 0.7437(3) 0.5269(3) 0.6424(1) 0.0183(3) Uani O 1.0
O5 0.8375(3) 0.3888(3) 0.6725(1) 0.0196(5) Uani O 1.0
O6 0.8017(3) 0.3439(3) 0.5990(1) 0.0174(4) Uani O 1.0
C1 0.6140(2) 0.3097(2) 0.5114(1) 0.0173(4) Uani C 1.0
C2 0.7084(3) 0.2983(2) 0.5103(1) 0.0183(4) Uani C 1.0
C3 0.7421(2) 0.2092(3) 0.5054(1) 0.0214(5) Uani C 1.0
C4 0.6856(3) 0.1305(3) 0.5015(1) 0.0241(6) Uani C 1.0
C5 0.5920(3) 0.1444(2) 0.5027(1) 0.0230(5) Uani C 1.0
C6 0.5551(2) 0.2321(3) 0.5076(1) 0.0194(4) Uani C 1.0
C7 0.7748(4) 0.3804(4) 0.5158(2) 0.0177(4) Uani C 1.0
C8 0.7223(3) 0.0322(3) 0.4961(2) 0.046(2) Uani C 1.0
C9 0.8253(4) 0.0330(6) 0.4937(3) 0.096(5) Uani C 1.0
C10 0.6693(5) -0.0109(5) 0.4574(2) 0.043(2) Uani C 1.0
C11 0.7076(6) -0.0282(5) 0.5318(2) 0.062(3) Uani C 1.0
C12 0.4072(3) 0.3819(3) 0.5478(1) 0.0169(4) Uani C 1.0
C13 0.4335(3) 0.2880(3) 0.5478(1) 0.0186(4) Uani C 1.0
C14 0.4399(3) 0.2371(2) 0.5834(1) 0.0210(5) Uani C 1.0
C15 0.4210(3) 0.2759(3) 0.6192(1) 0.0221(5) Uani C 1.0
C16 0.3950(3) 0.3695(3) 0.6180(1) 0.0207(4) Uani C 1.0
C17 0.3877(3) 0.4231(2) 0.5831(1) 0.0181(3) Uani C 1.0
C18 0.4538(4) 0.2444(4) 0.5093(2) 0.0194(4) Uani C 1.0
C19 0.4081(3) 0.2149(3) 0.6557(1) 0.027(2) Uani C 1.0
C20 0.4478(4) 0.1171(4) 0.6533(2) 0.038(3) Uani C 1.0
C21 0.3041(3) 0.2069(5) 0.6551(2) 0.041(2) Uani C 1.0
C22 0.4529(4) 0.2594(4) 0.6955(2) 0.033(1) Uani C 1.0
C23 0.5156(2) 0.5990(3) 0.5847(1) 0.0173(3) Uani C 1.0
C24 0.4305(2) 0.5966(3) 0.5982(1) 0.0189(3) Uani C 1.0
C25 0.4137(2) 0.6611(3) 0.6269(1) 0.0224(4) Uani C 1.0
C26 0.4784(3) 0.7283(3) 0.6429(1) 0.0247(5) Uani C 1.0
C27 0.5623(3) 0.7287(3) 0.6288(1) 0.0227(5) Uani C 1.0
C28 0.5823(2) 0.6656(3) 0.6001(1) 0.0191(4) Uani C 1.0
C29 0.3578(4) 0.5241(5) 0.5822(2) 0.0184(3) Uani C 1.0
C30 0.4546(3) 0.8001(3) 0.6737(1) 0.035(2) Uani C 1.0
C31 0.3659(4) 0.8517(5) 0.6560(2) 0.045(3) Uani C 1.0
C32 0.5318(4) 0.8713(5) 0.6856(2) 0.048(2) Uani C 1.0
C33 0.4389(5) 0.7482(5) 0.7116(2) 0.052(3) Uani C 1.0
C34 0.7819(3) 0.6129(3) 0.6504(1) 0.0204(4) Uani C 1.0
C35 0.7547(3) 0.6839(3) 0.6222(1) 0.0209(4) Uani C 1.0
C36 0.7946(3) 0.7716(3) 0.6290(1) 0.0249(7) Uani C 1.0
C37 0.8608(3) 0.7919(3) 0.6629(1) 0.0282(9) Uani C 1.0
C38 0.8863(3) 0.7197(3) 0.6903(1) 0.0270(7) Uani C 1.0
C39 0.8483(3) 0.6308(3) 0.6848(1) 0.0232(5) Uani C 1.0
C40 0.6770(4) 0.6676(4) 0.5873(2) 0.0188(4) Uani C 1.0
C41 0.8982(5) 0.8906(4) 0.6699(2) 0.069(2) Uani C 1.0
C42 0.8228(6) 0.9494(8) 0.6838(4) 0.131(5) Uani C 1.0
C43 0.9205(9) 0.9324(9) 0.6309(2) 0.140(8) Uani C 1.0
C44 0.9850(5) 0.8945(6) 0.7023(2) 0.072(2) Uani C 1.0
C45 0.9282(2) 0.4124(3) 0.6845(1) 0.0207(6) Uani C 1.0
C46 0.9518(2) 0.4920(3) 0.7082(1) 0.0227(6) Uani C 1.0
C47 1.0449(3) 0.5134(3) 0.7205(1) 0.0249(8) Uani C 1.0
C48 1.1159(2) 0.4587(3) 0.7103(1) 0.025(1) Uani C 1.0
C49 1.0899(2) 0.3800(3) 0.6867(1) 0.0231(9) Uani C 1.0
C50 0.9978(3) 0.3558(3) 0.6736(1) 0.0212(7) Uani C 1.0
C51 0.8771(4) 0.5568(5) 0.7170(2) 0.0239(6) Uani C 1.0
C52 1.2186(3) 0.4806(4) 0.7237(1) 0.037(1) Uani C 1.0
C53 1.2336(5) 0.5638(5) 0.7524(2) 0.058(2) Uani C 1.0
C54 1.2607(5) 0.5029(5) 0.6863(2) 0.044(2) Uani C 1.0
C55 1.2686(5) 0.3962(5) 0.7449(2) 0.051(2) Uani C 1.0
C56 0.8773(2) 0.3320(3) 0.5805(1) 0.0185(4) Uani C 1.0
C57 0.9618(3) 0.2982(3) 0.6014(1) 0.0203(6) Uani C 1.0
C58 1.0356(2) 0.2879(3) 0.5808(1) 0.0226(8) Uani C 1.0
C59 1.0289(2) 0.3099(3) 0.5400(1) 0.0237(8) Uani C 1.0
C60 0.9439(3) 0.3433(3) 0.5201(1) 0.0217(6) Uani C 1.0
C61 0.8681(2) 0.3548(3) 0.5395(1) 0.0189(4) Uani C 1.0
C62 0.9741(4) 0.2729(5) 0.6461(2) 0.0212(8) Uani C 1.0
C63 1.1103(3) 0.2994(3) 0.5171(1) 0.026(2) Uani C 1.0
C64 1.1417(4) 0.3959(3) 0.5059(2) 0.040(3) Uani C 1.0
C65 1.0793(4) 0.2441(4) 0.4783(2) 0.037(2) Uani C 1.0
C66 1.1923(4) 0.2494(4) 0.5423(2) 0.032(2) Uani C 1.0
C1Dm1 0.4705(8) 0.1119(8) 0.8758(4) 0.054(4) Uani C 0.5
Cl1Dm1 0.4330(9) 0.0384(11) 0.9108(5) 0.080(2) Uani Cl 0.5
CL2Dm1 0.4016(8) 0.2111(11) 0.8682(6) 0.132(5) Uani C 0.5
C1Dm1' 0.4724(8) 0.1350(8) 0.8801(5) 0.053(4) Uani C 0.5
Cl1Dm1' 0.4601(9) 0.0380(11) 0.9097(5) 0.079(2) Uani Cl 0.5
CL2Dm1' 0.3772(9) 0.2083(12) 0.8775(6) 0.139(4) Uani C 0.5
C1Dm2 0.1154(19) -0.0334(18) 0.5963(6) 0.129(9) Uani C 0.25
Cl1Dm2 0.0329(12) 0.0423(16) 0.5708(5) 0.153(9) Uani Cl 0.25
Cl2Dm2 0.1455(11) -0.0012(18) 0.6467(6) 0.168(9) Uani Cl 0.25
O1Me1 0.6059(3) 0.4201(4) 0.6793(2) 0.031(1) Uani O 1.0
C1Me1 0.5838(6) 0.5072(6) 0.6965(2) 0.039(2) Uani C 1.0
O1Me2 0.7379(3) 0.2853(4) 0.7107(2) 0.036(1) Uani O 1.0
C1Me2 0.7824(6) 0.2189(7) 0.7390(3) 0.060(3) Uani C 1.0
O1Me3 0.6572(3) 0.2295(4) 0.6359(2) 0.034(1) Uani O 1.0
C1Me3 0.6942(6) 0.1518(6) 0.6167(3) 0.050(2) Uani C 1.0
HC3 0.8095 0.2013 0.5046 0.023 Uani H 1.0
HC5 0.5499 0.0892 0.5001 0.026 Uani H 1.0
H1C7 0.7476 0.4310 0.5305 0.016 Uani H 1.0
H2C7 0.7831 0.4035 0.4886 0.019 Uani H 1.0
H1C9 0.8467 -0.0322 0.4902 0.103 Uani H 1.0
H2C9 0.8357 0.0718 0.4702 0.116 Uani H 1.0
H3C9 0.8609 0.0598 0.5192 0.127 Uani H 1.0
H1C10 0.6935 -0.0750 0.4539 0.050 Uani H 1.0
H2C10 0.6020 -0.0143 0.4591 0.040 Uani H 1.0
H3C10 0.6778 0.0285 0.4337 0.064 Uani H 1.0
H1C11 0.7315 -0.0924 0.5284 0.072 Uani H 1.0
H2C11 0.7417 -0.0005 0.5574 0.093 Uani H 1.0
H3C11 0.6401 -0.0313 0.5331 0.057 Uani H 1.0
HC14 0.4587 0.1702 0.5834 0.023 Uani H 1.0
HC16 0.3811 0.3991 0.6432 0.023 Uani H 1.0
H1C18 0.4260 0.2850 0.4862 0.019 Uani H 1.0
H2C18 0.4238 0.1817 0.5063 0.022 Uani H 1.0
H1C20 0.4379 0.0803 0.6774 0.042 Uani H 1.0
H2C20 0.4160 0.0856 0.6282 0.050 Uani H 1.0
H3C20 0.5156 0.1215 0.6527 0.045 Uani H 1.0
H1C21 0.2927 0.1677 0.6784 0.047 Uani H 1.0
H2C21 0.2774 0.2703 0.6574 0.049 Uani H 1.0
H3C21 0.2739 0.1773 0.6292 0.051 Uani H 1.0
H1C22 0.4433 0.2184 0.7185 0.035 Uani H 1.0
H2C22 0.5207 0.2675 0.6958 0.040 Uani H 1.0
H3C22 0.4240 0.3216 0.6984 0.043 Uani H 1.0
HC25 0.3528 0.6592 0.6365 0.024 Uani H 1.0
HC27 0.6100 0.7761 0.6397 0.025 Uani H 1.0
H1C29 0.3331 0.5403 0.5534 0.018 Uani H 1.0
H2C29 0.3071 0.5292 0.5985 0.021 Uani H 1.0
H1C31 0.3508 0.8981 0.6760 0.056 Uani H 1.0
H2C31 0.3748 0.8847 0.6307 0.051 Uani H 1.0
H3C31 0.3139 0.8061 0.6495 0.052 Uani H 1.0
H1C32 0.5134 0.9163 0.7055 0.061 Uani H 1.0
H2C32 0.5899 0.8385 0.6980 0.057 Uani H 1.0
H3C32 0.5427 0.9059 0.6610 0.053 Uani H 1.0
H1C33 0.4234 0.7939 0.7318 0.066 Uani H 1.0
H2C33 0.3866 0.7032 0.7044 0.056 Uani H 1.0
H3C33 0.4964 0.7135 0.7233 0.060 Uani H 1.0
HC36 0.7751 0.8221 0.6088 0.026 Uani H 1.0
HC38 0.9336 0.7322 0.7149 0.030 Uani H 1.0
H1C40 0.6874 0.6066 0.5745 0.017 Uani H 1.0
H2C40 0.6775 0.7188 0.5672 0.020 Uani H 1.0
H1C42 0.8453 1.0148 0.6887 0.175 Uani H 1.0
H2C42 0.7661 0.9489 0.6625 0.172 Uani H 1.0
H3C42 0.8077 0.9229 0.7094 0.147 Uani H 1.0
H1C43 0.9448 0.9970 0.6363 0.186 Uani H 1.0
H2C43 0.9683 0.8932 0.6210 0.162 Uani H 1.0
H3C43 0.8631 0.9342 0.6100 0.175 Uani H 1.0
H1C44 1.0071 0.9604 0.7058 0.091 Uani H 1.0
H2C44 0.9704 0.8706 0.7284 0.083 Uani H 1.0
H3C44 1.0345 0.8552 0.6938 0.098 Uani H 1.0
HC47 1.0616 0.5703 0.7374 0.027 Uani H 1.0
HC49 1.1394 0.3394 0.6790 0.024 Uani H 1.0
H1C51 0.9001 0.5891 0.7432 0.027 Uani H 1.0
H2C51 0.8214 0.5187 0.7196 0.023 Uani H 1.0
H1C53 1.3014 0.5758 0.7604 0.074 Uani H 1.0
H2C53 1.2030 0.6201 0.7385 0.064 Uani H 1.0
H3C53 1.2063 0.5501 0.7770 0.066 Uani H 1.0
H1C54 1.3280 0.5174 0.6946 0.053 Uani H 1.0
H2C54 1.2534 0.4480 0.6677 0.045 Uani H 1.0
H3C54 1.2284 0.5579 0.6721 0.055 Uani H 1.0
H1C55 1.3356 0.4113 0.7535 0.063 Uani H 1.0
H2C55 1.2408 0.3801 0.7692 0.064 Uani H 1.0
H3C55 1.2622 0.3421 0.7259 0.052 Uani H 1.0
HC58 1.0958 0.2638 0.5958 0.024 Uani H 1.0
HC60 0.9371 0.3596 0.4908 0.023 Uani H 1.0
H1C62 1.0252 0.2261 0.6522 0.023 Uani H 1.0
H2C62 0.9152 0.2448 0.6516 0.021 Uani H 1.0
H1C64 1.1947 0.3895 0.4910 0.052 Uani H 1.0
H2C64 1.0893 0.4284 0.4884 0.045 Uani H 1.0
H3C64 1.1617 0.4331 0.5311 0.047 Uani H 1.0
H1C65 1.1324 0.2374 0.4634 0.047 Uani H 1.0
H2C65 1.0577 0.1810 0.4852 0.043 Uani H 1.0
H3C65 1.0275 0.2777 0.4609 0.043 Uani H 1.0
H1C66 1.2437 0.2440 0.5264 0.040 Uani H 1.0
H2C66 1.2142 0.2857 0.5675 0.037 Uani H 1.0
H3C66 1.1728 0.1858 0.5496 0.035 Uani H 1.0
H1Dm1 0.4672 0.0781 0.8496 0.094 Uani H 0.5
H2Dm1 0.5360 0.1308 0.8861 0.054 Uani H 0.5
H1Dm1' 0.4780 0.1142 0.8522 0.089 Uani H 0.5
H2Dm1' 0.5296 0.1697 0.8922 0.051 Uani H 0.5
H1Dm2 0.1718 -0.0318 0.5833 0.201 Uani H 0.25
H2Dm2 0.0896 -0.0980 0.5947 0.128 Uani H 0.25
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
Ba1 0.0125(2) 0.0204(2) 0.0170(2) 0.0006(2) -0.0009(1) 0.0021(2) Ba
Ti1 0.0081(6) 0.0118(7) 0.0129(7) 0.0000(5) 0.0003(5) 0.0003(6) Ti
O1 0.0135(5) 0.0152(6) 0.0176(6) -0.0001(4) 0.0013(4) -0.0006(4) O
O2 0.0131(5) 0.0161(6) 0.0179(6) -0.0009(4) 0.0013(4) 0.0003(4) O
O3 0.0134(5) 0.0157(6) 0.0170(6) -0.0001(4) 0.0014(4) -0.0008(4) O
O4 0.0150(4) 0.0211(6) 0.0179(5) -0.0001(4) 0.0001(4) -0.0016(4) O
O5 0.0147(5) 0.024(1) 0.0185(5) 0.0005(5) 0.0003(4) 0.0020(6) O
O6 0.0139(5) 0.0184(6) 0.0193(5) 0.0008(4) 0.0010(4) 0.0013(4) O
C1 0.0152(4) 0.0158(6) 0.0201(6) 0.0008(4) 0.0007(4) -0.0015(4) C
C2 0.0156(4) 0.0181(6) 0.0205(6) 0.0023(4) 0.0010(4) -0.0020(5) C
C3 0.0186(5) 0.0198(6) 0.0247(9) 0.0045(5) 0.0001(5) -0.0037(7) C
C4 0.0218(8) 0.0181(7) 0.030(1) 0.0044(5) -0.0019(6) -0.0048(7) C
C5 0.0208(7) 0.0158(7) 0.030(1) 0.0018(5) -0.0023(5) -0.0033(6) C
C6 0.0173(5) 0.0152(6) 0.0242(6) 0.0004(5) -0.0007(4) -0.0017(5) C
C7 0.0140(4) 0.0201(6) 0.0187(6) 0.0017(4) 0.0019(4) -0.0005(4) C
C8 0.030(3) 0.022(2) 0.081(4) 0.007(2) -0.008(3) -0.019(2) C
C9 0.032(3) 0.036(5) 0.216(9) 0.004(3) 0.011(4) -0.052(5) C
C10 0.050(4) 0.022(3) 0.057(4) 0.007(3) 0.008(3) -0.014(3) C
C11 0.080(5) 0.029(4) 0.062(4) 0.032(4) -0.027(4) -0.008(3) C
C12 0.0134(5) 0.0177(6) 0.0192(6) -0.0013(4) 0.0013(4) 0.0018(4) C
C13 0.0149(5) 0.0170(6) 0.0227(6) -0.0020(5) 0.0003(4) 0.0027(5) C
C14 0.0158(6) 0.0202(7) 0.0258(6) -0.0027(5) 0.0002(5) 0.0062(7) C
C15 0.0152(6) 0.0264(9) 0.0240(6) -0.0022(6) 0.0015(5) 0.0083(8) C
C16 0.0143(5) 0.0275(9) 0.0201(6) -0.0006(5) 0.0024(5) 0.0055(7) C
C17 0.0135(5) 0.0222(6) 0.0185(5) -0.0003(4) 0.0021(4) 0.0025(5) C
C18 0.0166(5) 0.0152(6) 0.0247(6) -0.0015(5) -0.0009(4) -0.0001(5) C
C19 0.030(2) 0.025(2) 0.025(2) -0.004(2) 0.004(2) 0.008(2) C
C20 0.059(4) 0.025(3) 0.032(3) 0.002(3) 0.010(3) 0.011(2) C
C21 0.031(2) 0.056(5) 0.035(3) -0.007(2) 0.004(2) 0.023(4) C
C22 0.043(4) 0.031(3) 0.024(2) -0.007(3) 0.003(2) 0.007(2) C
C23 0.0149(4) 0.0182(6) 0.0181(5) 0.0010(4) 0.0010(4) -0.0023(5) C
C24 0.0155(4) 0.0225(7) 0.0181(5) 0.0025(4) 0.0017(4) -0.0025(5) C
C25 0.0184(5) 0.0283(9) 0.0199(7) 0.0052(6) 0.0013(5) -0.0055(6) C
C26 0.0214(7) 0.0281(9) 0.0229(9) 0.0059(6) -0.0006(6) -0.0088(7) C
C27 0.0203(6) 0.0224(7) 0.0236(8) 0.0031(5) -0.0015(5) -0.0075(6) C
C28 0.0169(4) 0.0183(6) 0.0207(6) 0.0010(4) -0.0003(4) -0.0040(5) C
C29 0.0140(4) 0.0234(7) 0.0177(5) 0.0015(4) 0.0024(4) 0.0002(5) C
C30 0.044(3) 0.031(3) 0.032(3) 0.008(2) 0.009(2) -0.013(2) C
C31 0.047(3) 0.035(4) 0.055(5) 0.015(3) 0.012(3) -0.014(3) C
C32 0.053(3) 0.039(4) 0.053(4) 0.002(3) 0.009(4) -0.026(3) C
C33 0.077(6) 0.050(5) 0.033(3) 0.010(3) 0.022(3) -0.010(2) C
C34 0.0169(5) 0.0218(7) 0.0208(6) -0.0005(4) -0.0015(4) -0.0036(5) C
C35 0.0178(5) 0.0191(6) 0.0238(7) -0.0013(4) -0.0022(4) -0.0038(5) C
C36 0.0212(7) 0.0199(7) 0.030(1) -0.0024(5) -0.0048(6) -0.0051(6) C
C37 0.0237(9) 0.0235(8) 0.033(1) -0.0027(6) -0.0069(8) -0.0075(8) C
C38 0.0221(8) 0.027(1) 0.028(1) -0.0016(6) -0.0058(7) -0.0077(7) C
C39 0.0188(6) 0.026(1) 0.0225(7) -0.0005(5) -0.0031(5) -0.0052(6) C
C40 0.0162(4) 0.0167(6) 0.0219(6) -0.0010(4) -0.0009(4) -0.0024(5) C
C41 0.079(5) 0.017(3) 0.086(5) -0.013(3) -0.056(4) 0.009(3) C
C42 0.101(7) 0.045(4) 0.210(9) 0.023(6) -0.078(7) -0.055(6) C
C43 0.204(9) 0.086(6) 0.094(6) -0.103(8) -0.074(6) 0.036(6) C
C44 0.072(5) 0.034(4) 0.086(6) -0.020(4) -0.051(5) 0.003(4) C
C45 0.0149(5) 0.026(1) 0.0194(6) 0.0003(5) -0.0005(5) 0.0017(6) C
C46 0.0165(6) 0.030(2) 0.0201(7) -0.0003(6) -0.0019(6) -0.0007(6) C
C47 0.0171(6) 0.033(2) 0.0225(9) -0.0012(7) -0.0033(7) -0.0007(8) C
C48 0.0156(5) 0.033(2) 0.023(1) -0.0009(6) -0.0027(7) 0.0020(9) C
C49 0.0146(5) 0.031(2) 0.023(1) 0.0007(6) -0.0010(7) 0.0035(9) C
C50 0.0146(5) 0.027(2) 0.0211(8) 0.0010(6) -0.0003(6) 0.0031(8) C
C51 0.0184(7) 0.031(2) 0.0201(6) 0.0005(6) -0.0024(5) -0.0038(5) C
C52 0.018(2) 0.062(4) 0.030(3) -0.009(2) 0.004(2) -0.015(2) C
C53 0.023(3) 0.089(5) 0.061(5) -0.017(3) 0.009(3) -0.044(5) C
C54 0.026(2) 0.063(6) 0.046(4) -0.012(3) 0.017(3) -0.010(3) C
C55 0.024(2) 0.086(5) 0.039(4) 0.004(4) 0.000(2) -0.001(3) C
C56 0.0141(5) 0.0205(8) 0.0204(6) 0.0019(4) 0.0013(4) 0.0009(5) C
C57 0.0146(5) 0.023(1) 0.0222(8) 0.0029(5) 0.0010(5) 0.0019(6) C
C58 0.0150(5) 0.028(2) 0.024(1) 0.0048(6) 0.0016(5) 0.0017(9) C
C59 0.0152(4) 0.032(2) 0.023(1) 0.0057(6) 0.0026(5) 0.001(1) C
C60 0.0148(4) 0.029(1) 0.0214(8) 0.0044(5) 0.0026(5) 0.0004(8) C
C61 0.0141(4) 0.0223(8) 0.0200(6) 0.0025(4) 0.0019(4) 0.0002(5) C
C62 0.0151(6) 0.024(1) 0.0229(9) 0.0025(6) 0.0003(6) 0.0036(8) C
C63 0.016(2) 0.030(3) 0.032(2) 0.003(2) 0.005(2) -0.001(2) C
C64 0.024(3) 0.040(3) 0.060(4) -0.001(3) 0.016(3) 0.011(3) C
C65 0.029(4) 0.050(4) 0.032(3) 0.013(3) 0.005(2) -0.010(3) C
C66 0.017(2) 0.043(4) 0.036(3) 0.008(2) 0.005(2) 0.001(3) C
C1Dm1 0.076(4) 0.055(4) 0.033(5) 0.003(2) 0.015(2) -0.022(4) C
Cl1Dm1 0.106(6) 0.080(2) 0.050(2) -0.025(5) -0.002(4) 0.001(2) Cl
CL2Dm1 0.102(5) 0.066(3) 0.200(8) 0.013(4) -0.050(6) 0.020(4) C
C1Dm1' 0.074(4) 0.048(4) 0.036(5) 0.007(2) 0.010(3) -0.014(4) C
Cl1Dm1' 0.102(6) 0.059(2) 0.067(2) -0.013(3) -0.007(4) 0.003(2) Cl
CL2Dm1' 0.088(4) 0.068(4) 0.239(9) 0.031(4) -0.034(6) -0.020(5) C
C1Dm2 0.058(9) 0.186(9) 0.141(9) -0.005(9) 0.018(9) 0.061(9) C
Cl1Dm2 0.130(9) 0.169(9) 0.167(9) 0.022(9) 0.045(9) 0.094(9) Cl
Cl2Dm2 0.073(9) 0.237(9) 0.179(9) -0.032(9) -0.018(9) 0.001(9) Cl
O1Me1 0.031(3) 0.035(3) 0.027(3) -0.006(2) 0.005(2) 0.000(2) O
C1Me1 0.046(5) 0.041(5) 0.033(4) 0.010(4) 0.013(4) -0.005(4) C
O1Me2 0.024(3) 0.043(3) 0.041(3) -0.005(2) 0.001(2) 0.012(3) O
C1Me2 0.049(5) 0.064(7) 0.060(6) -0.009(5) -0.008(5) 0.037(5) C
O1Me3 0.032(3) 0.025(3) 0.043(3) 0.002(2) -0.002(2) 0.009(2) O
C1Me3 0.051(5) 0.029(5) 0.068(6) 0.011(4) 0.005(5) -0.005(4) C

# 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
Ba1 O1 2.725(4) 1_555 1_555 no
Ba1 O3 2.674(4) 1_555 1_555 no
Ba1 O4 2.847(4) 1_555 1_555 no
Ba1 O6 2.805(4) 1_555 1_555 no
Ba1 O1Me1 2.752(5) 1_555 1_555 no
Ba1 O1Me3 2.715(5) 1_555 1_555 no
Ti1 O1 1.930(4) 1_555 1_555 no
Ti1 O1 1.930(4) 1_555 3_666 no
Ti1 O2 1.940(4) 1_555 1_555 no
Ti1 O2 1.940(4) 1_555 3_666 no
Ti1 O3 1.944(4) 1_555 1_555 no
Ti1 O3 1.944(4) 1_555 3_666 no
O1 C1 1.353(5) 1_555 1_555 no
O2 C12 1.338(5) 1_555 1_555 no
O3 C23 1.355(5) 1_555 1_555 no
O4 C34 1.365(5) 1_555 1_555 no
O5 C45 1.365(5) 1_555 1_555 no
O6 C56 1.373(5) 1_555 1_555 no
C1 C2 1.401(2) 1_555 1_555 no
C1 C6 1.401(2) 1_555 1_555 no
C2 C3 1.392(2) 1_555 1_555 no
C2 C7 1.521(7) 1_555 1_555 no
C3 C4 1.395(2) 1_555 1_555 no
C4 C5 1.395(2) 1_555 1_555 no
C4 C8 1.533(6) 1_555 1_555 no
C5 C6 1.392(2) 1_555 1_555 no
C6 C18 1.509(7) 1_555 1_555 no
C7 C61 1.505(6) 1_555 1_555 no
C8 C9 1.528(2) 1_555 1_555 no
C8 C10 1.528(2) 1_555 1_555 no
C8 C11 1.528(2) 1_555 1_555 no
C12 C13 1.401(2) 1_555 1_555 no
C12 C17 1.401(2) 1_555 1_555 no
C13 C14 1.392(2) 1_555 1_555 no
C13 C18 1.514(7) 1_555 1_555 no
C14 C15 1.395(2) 1_555 1_555 no
C15 C16 1.395(2) 1_555 1_555 no
C15 C19 1.547(5) 1_555 1_555 no
C16 C17 1.392(2) 1_555 1_555 no
C17 C29 1.514(7) 1_555 1_555 no
C19 C20 1.528(2) 1_555 1_555 no
C19 C21 1.528(2) 1_555 1_555 no
C19 C22 1.528(2) 1_555 1_555 no
C23 C24 1.401(2) 1_555 1_555 no
C23 C28 1.401(2) 1_555 1_555 no
C24 C25 1.392(2) 1_555 1_555 no
C24 C29 1.520(7) 1_555 1_555 no
C25 C26 1.395(2) 1_555 1_555 no
C26 C27 1.395(2) 1_555 1_555 no
C26 C30 1.542(6) 1_555 1_555 no
C27 C28 1.392(2) 1_555 1_555 no
C28 C40 1.523(7) 1_555 1_555 no
C30 C31 1.528(2) 1_555 1_555 no
C30 C32 1.528(2) 1_555 1_555 no
C30 C33 1.528(2) 1_555 1_555 no
C34 C35 1.401(2) 1_555 1_555 no
C34 C39 1.401(2) 1_555 1_555 no
C35 C36 1.392(2) 1_555 1_555 no
C35 C40 1.507(6) 1_555 1_555 no
C36 C37 1.395(2) 1_555 1_555 no
C37 C38 1.395(2) 1_555 1_555 no
C37 C41 1.524(6) 1_555 1_555 no
C38 C39 1.392(2) 1_555 1_555 no
C39 C51 1.524(8) 1_555 1_555 no
C41 C42 1.528(2) 1_555 1_555 no
C41 C43 1.528(2) 1_555 1_555 no
C41 C44 1.528(2) 1_555 1_555 no
C45 C46 1.401(2) 1_555 1_555 no
C45 C50 1.401(2) 1_555 1_555 no
C46 C47 1.392(2) 1_555 1_555 no
C46 C51 1.507(7) 1_555 1_555 no
C47 C48 1.395(2) 1_555 1_555 no
C48 C49 1.395(2) 1_555 1_555 no
C48 C52 1.529(5) 1_555 1_555 no
C49 C50 1.392(2) 1_555 1_555 no
C50 C62 1.512(7) 1_555 1_555 no
C52 C53 1.528(2) 1_555 1_555 no
C52 C54 1.528(2) 1_555 1_555 no
C52 C55 1.528(2) 1_555 1_555 no
C56 C57 1.401(2) 1_555 1_555 no
C56 C61 1.401(2) 1_555 1_555 no
C57 C58 1.392(2) 1_555 1_555 no
C57 C62 1.526(7) 1_555 1_555 no
C58 C59 1.395(2) 1_555 1_555 no
C59 C60 1.395(2) 1_555 1_555 no
C59 C63 1.536(5) 1_555 1_555 no
C60 C61 1.392(2) 1_555 1_555 no
C63 C64 1.528(2) 1_555 1_555 no
C63 C65 1.528(2) 1_555 1_555 no
C63 C66 1.528(2) 1_555 1_555 no
C1Dm1 Cl1Dm1 1.739(6) 1_555 1_555 no
C1Dm1 CL2Dm1 1.739(6) 1_555 1_555 no
O1Me1 C1Me1 1.437(9) 1_555 1_555 no
O1Me2 C1Me2 1.425(10) 1_555 1_555 no
O1Me3 C1Me3 1.441(10) 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
O1 Ba1 O3 57.4(1) 1_555 1_555 1_555 no
O1 Ba1 O4 121.5(1) 1_555 1_555 1_555 no
O1 Ba1 O6 91.3(1) 1_555 1_555 1_555 no
O1 Ba1 O1Me1 163.5(1) 1_555 1_555 1_555 no
O1 Ba1 O1Me3 116.5(2) 1_555 1_555 1_555 no
O3 Ba1 O4 88.6(1) 1_555 1_555 1_555 no
O3 Ba1 O6 124.1(1) 1_555 1_555 1_555 no
O3 Ba1 O1Me1 109.6(1) 1_555 1_555 1_555 no
O3 Ba1 O1Me3 163.9(1) 1_555 1_555 1_555 no
O4 Ba1 O6 68.8(1) 1_555 1_555 1_555 no
O4 Ba1 O1Me1 64.2(1) 1_555 1_555 1_555 no
O4 Ba1 O1Me3 106.3(1) 1_555 1_555 1_555 no
O6 Ba1 O1Me1 105.0(1) 1_555 1_555 1_555 no
O6 Ba1 O1Me3 68.4(1) 1_555 1_555 1_555 no
O1Me1 Ba1 O1Me3 73.0(2) 1_555 1_555 1_555 no
O1 Ti1 O1 180.0(3) 1_555 1_555 3_666 no
O1 Ti1 O2 89.8(2) 1_555 1_555 1_555 no
O1 Ti1 O2 90.2(2) 1_555 1_555 3_666 no
O1 Ti1 O3 84.0(2) 1_555 1_555 1_555 no
O1 Ti1 O3 96.0(2) 1_555 1_555 3_666 no
O1 Ti1 O2 90.2(2) 3_666 1_555 1_555 no
O1 Ti1 O2 89.8(2) 3_666 1_555 3_666 no
O1 Ti1 O3 96.0(2) 3_666 1_555 1_555 no
O1 Ti1 O3 84.0(2) 3_666 1_555 3_666 no
O2 Ti1 O2 180.0(3) 1_555 1_555 3_666 no
O2 Ti1 O3 89.7(2) 1_555 1_555 1_555 no
O2 Ti1 O3 90.3(2) 1_555 1_555 3_666 no
O2 Ti1 O3 90.3(2) 3_666 1_555 1_555 no
O2 Ti1 O3 89.7(2) 3_666 1_555 3_666 no
O3 Ti1 O3 180.0(3) 1_555 1_555 3_666 no
Ba1 O1 Ti1 107.5(2) 1_555 1_555 1_555 no
Ba1 O1 C1 97.5(3) 1_555 1_555 1_555 no
Ti1 O1 C1 152.5(3) 1_555 1_555 1_555 no
Ti1 O2 C12 118.9(3) 1_555 1_555 1_555 no
Ba1 O3 Ti1 109.0(2) 1_555 1_555 1_555 no
Ba1 O3 C23 103.5(3) 1_555 1_555 1_555 no
Ti1 O3 C23 145.4(3) 1_555 1_555 1_555 no
Ba1 O4 C34 154.8(3) 1_555 1_555 1_555 no
Ba1 O6 C56 152.6(3) 1_555 1_555 1_555 no
O1 C1 C2 119.9(3) 1_555 1_555 1_555 no
O1 C1 C6 120.0(3) 1_555 1_555 1_555 no
C2 C1 C6 120.1(2) 1_555 1_555 1_555 no
C1 C2 C3 118.9(2) 1_555 1_555 1_555 no
C1 C2 C7 121.5(3) 1_555 1_555 1_555 no
C3 C2 C7 119.5(3) 1_555 1_555 1_555 no
C2 C3 C4 122.5(2) 1_555 1_555 1_555 no
C3 C4 C5 117.1(2) 1_555 1_555 1_555 no
C3 C4 C8 122.8(3) 1_555 1_555 1_555 no
C5 C4 C8 120.2(3) 1_555 1_555 1_555 no
C4 C5 C6 122.5(2) 1_555 1_555 1_555 no
C1 C6 C5 118.9(2) 1_555 1_555 1_555 no
C1 C6 C18 120.0(4) 1_555 1_555 1_555 no
C5 C6 C18 121.1(4) 1_555 1_555 1_555 no
C2 C7 C61 112.4(4) 1_555 1_555 1_555 no
C4 C8 C9 111.8(4) 1_555 1_555 1_555 no
C4 C8 C10 109.7(4) 1_555 1_555 1_555 no
C4 C8 C11 109.2(5) 1_555 1_555 1_555 no
C9 C8 C10 108.7(1) 1_555 1_555 1_555 no
C9 C8 C11 108.7(1) 1_555 1_555 1_555 no
C10 C8 C11 108.7(1) 1_555 1_555 1_555 no
O2 C12 C13 119.9(3) 1_555 1_555 1_555 no
O2 C12 C17 119.9(3) 1_555 1_555 1_555 no
C13 C12 C17 120.1(2) 1_555 1_555 1_555 no
C12 C13 C14 118.9(2) 1_555 1_555 1_555 no
C12 C13 C18 119.4(4) 1_555 1_555 1_555 no
C14 C13 C18 121.7(4) 1_555 1_555 1_555 no
C13 C14 C15 122.5(2) 1_555 1_555 1_555 no
C14 C15 C16 117.1(2) 1_555 1_555 1_555 no
C14 C15 C19 121.8(3) 1_555 1_555 1_555 no
C16 C15 C19 119.8(3) 1_555 1_555 1_555 no
C15 C16 C17 122.5(2) 1_555 1_555 1_555 no
C12 C17 C16 118.9(2) 1_555 1_555 1_555 no
C12 C17 C29 119.2(4) 1_555 1_555 1_555 no
C16 C17 C29 121.9(4) 1_555 1_555 1_555 no
C6 C18 C13 114.9(4) 1_555 1_555 1_555 no
C15 C19 C20 112.3(4) 1_555 1_555 1_555 no
C15 C19 C21 107.0(4) 1_555 1_555 1_555 no
C15 C19 C22 111.4(4) 1_555 1_555 1_555 no
C20 C19 C21 108.7(1) 1_555 1_555 1_555 no
C20 C19 C22 108.7(1) 1_555 1_555 1_555 no
C21 C19 C22 108.7(1) 1_555 1_555 1_555 no
O3 C23 C24 120.2(3) 1_555 1_555 1_555 no
O3 C23 C28 119.7(3) 1_555 1_555 1_555 no
C24 C23 C28 120.1(2) 1_555 1_555 1_555 no
C23 C24 C25 118.9(2) 1_555 1_555 1_555 no
C23 C24 C29 120.8(4) 1_555 1_555 1_555 no
C25 C24 C29 120.2(3) 1_555 1_555 1_555 no
C24 C25 C26 122.5(2) 1_555 1_555 1_555 no
C25 C26 C27 117.1(2) 1_555 1_555 1_555 no
C25 C26 C30 120.2(3) 1_555 1_555 1_555 no
C27 C26 C30 122.7(3) 1_555 1_555 1_555 no
C26 C27 C28 122.5(2) 1_555 1_555 1_555 no
C23 C28 C27 118.9(2) 1_555 1_555 1_555 no
C23 C28 C40 121.4(4) 1_555 1_555 1_555 no
C27 C28 C40 119.6(4) 1_555 1_555 1_555 no
C17 C29 C24 117.7(4) 1_555 1_555 1_555 no
C26 C30 C31 109.8(4) 1_555 1_555 1_555 no
C26 C30 C32 112.3(4) 1_555 1_555 1_555 no
C26 C30 C33 108.5(4) 1_555 1_555 1_555 no
C31 C30 C32 108.7(1) 1_555 1_555 1_555 no
C31 C30 C33 108.7(1) 1_555 1_555 1_555 no
C32 C30 C33 108.7(1) 1_555 1_555 1_555 no
O4 C34 C35 117.7(3) 1_555 1_555 1_555 no
O4 C34 C39 122.1(3) 1_555 1_555 1_555 no
C35 C34 C39 120.1(2) 1_555 1_555 1_555 no
C34 C35 C36 118.9(2) 1_555 1_555 1_555 no
C34 C35 C40 120.2(4) 1_555 1_555 1_555 no
C36 C35 C40 120.6(4) 1_555 1_555 1_555 no
C35 C36 C37 122.5(2) 1_555 1_555 1_555 no
C36 C37 C38 117.1(2) 1_555 1_555 1_555 no
C36 C37 C41 120.1(3) 1_555 1_555 1_555 no
C38 C37 C41 122.8(4) 1_555 1_555 1_555 no
C37 C38 C39 122.5(2) 1_555 1_555 1_555 no
C34 C39 C38 118.9(2) 1_555 1_555 1_555 no
C34 C39 C51 121.8(4) 1_555 1_555 1_555 no
C38 C39 C51 119.2(4) 1_555 1_555 1_555 no
C28 C40 C35 112.9(5) 1_555 1_555 1_555 no
C37 C41 C42 107.6(6) 1_555 1_555 1_555 no
C37 C41 C43 111.0(5) 1_555 1_555 1_555 no
C37 C41 C44 112.2(5) 1_555 1_555 1_555 no
C42 C41 C43 108.7(1) 1_555 1_555 1_555 no
C42 C41 C44 108.7(1) 1_555 1_555 1_555 no
C43 C41 C44 108.7(1) 1_555 1_555 1_555 no
O5 C45 C46 120.2(3) 1_555 1_555 1_555 no
O5 C45 C50 119.7(3) 1_555 1_555 1_555 no
C46 C45 C50 120.1(2) 1_555 1_555 1_555 no
C45 C46 C47 118.9(2) 1_555 1_555 1_555 no
C45 C46 C51 119.9(4) 1_555 1_555 1_555 no
C47 C46 C51 120.9(4) 1_555 1_555 1_555 no
C46 C47 C48 122.5(2) 1_555 1_555 1_555 no
C47 C48 C49 117.1(2) 1_555 1_555 1_555 no
C47 C48 C52 123.4(3) 1_555 1_555 1_555 no
C49 C48 C52 119.5(3) 1_555 1_555 1_555 no
C48 C49 C50 122.5(2) 1_555 1_555 1_555 no
C45 C50 C49 118.9(2) 1_555 1_555 1_555 no
C45 C50 C62 121.1(4) 1_555 1_555 1_555 no
C49 C50 C62 119.9(4) 1_555 1_555 1_555 no
C39 C51 C46 114.4(5) 1_555 1_555 1_555 no
C48 C52 C53 112.0(4) 1_555 1_555 1_555 no
C48 C52 C54 108.6(4) 1_555 1_555 1_555 no
C48 C52 C55 110.1(4) 1_555 1_555 1_555 no
C53 C52 C54 108.7(1) 1_555 1_555 1_555 no
C53 C52 C55 108.7(1) 1_555 1_555 1_555 no
C54 C52 C55 108.7(1) 1_555 1_555 1_555 no
O6 C56 C57 122.0(3) 1_555 1_555 1_555 no
O6 C56 C61 117.9(3) 1_555 1_555 1_555 no
C57 C56 C61 120.1(2) 1_555 1_555 1_555 no
C56 C57 C58 118.9(2) 1_555 1_555 1_555 no
C56 C57 C62 121.4(4) 1_555 1_555 1_555 no
C58 C57 C62 119.7(3) 1_555 1_555 1_555 no
C57 C58 C59 122.5(2) 1_555 1_555 1_555 no
C58 C59 C60 117.1(2) 1_555 1_555 1_555 no
C58 C59 C63 122.8(3) 1_555 1_555 1_555 no
C60 C59 C63 120.1(3) 1_555 1_555 1_555 no
C59 C60 C61 122.5(2) 1_555 1_555 1_555 no
C7 C61 C56 120.1(4) 1_555 1_555 1_555 no
C7 C61 C60 120.6(4) 1_555 1_555 1_555 no
C56 C61 C60 118.9(2) 1_555 1_555 1_555 no
C50 C62 C57 113.0(5) 1_555 1_555 1_555 no
C59 C63 C64 109.2(4) 1_555 1_555 1_555 no
C59 C63 C65 109.6(4) 1_555 1_555 1_555 no
C59 C63 C66 111.9(4) 1_555 1_555 1_555 no
C64 C63 C65 108.7(1) 1_555 1_555 1_555 no
C64 C63 C66 108.7(1) 1_555 1_555 1_555 no
C65 C63 C66 108.7(1) 1_555 1_555 1_555 no
Cl1Dm1 C1Dm1 CL2Dm1 110.6(5) 1_555 1_555 1_555 no