#Supplementary Material (ESI) for Chemical Communications
#This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ogden, Mark'
_publ_contact_author_email       m.ogden@curtin.edu.au

_publ_section_title              
;
A plug-and-play approach to the preparation
of transparent luminescent hybrid materials based on poly(methyl methacrylate),
a calix[4]arene crosslinking agent and terbium ions
;
loop_
_publ_author_name
C.R.Driscoll
B.L.Reid
M.J.McIldowie
G.L.Nealon
B.W.Skelton
D.H.Brown
M.Massi
M.I.Ogden

# Attachment '- mjm397c.cif'

data_mjm397c
_database_code_depnum_ccdc_archive 'CCDC 801658'
#TrackingRef '- mjm397c.cif'

_audit_creation_date             2010-06-17T15:59:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C68 H106 Cl2 N3 O18 S Tb'
_chemical_formula_moiety         'C64 H94 N3 O8 S Tb, 2(C2 H6 O), 2(Cl O4)'
_chemical_formula_weight         1515.44

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_H-all -p_1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3105(17)
_cell_length_b                   12.8395(16)
_cell_length_c                   27.754(3)
_cell_angle_alpha                81.545(10)
_cell_angle_beta                 80.603(10)
_cell_angle_gamma                61.860(13)
_cell_volume                     3804.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2077
_cell_measurement_theta_min      3.2377
_cell_measurement_theta_max      67.6275

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0702
0 1 -1 0.1492
-1 -1 1 0.092
1 1 -1 0.1512
0 0 1 0.128
-2 -2 -18 0.1114
2 2 18 0.1205
1 3 17 0.1615
0 0 -1 0.1413

_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_T_max  0.477

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0067722597
_diffrn_orient_matrix_ub_12      0.007253871
_diffrn_orient_matrix_ub_13      -0.0560697405
_diffrn_orient_matrix_ub_21      0.0925234905
_diffrn_orient_matrix_ub_22      0.0502753421
_diffrn_orient_matrix_ub_23      -0.004883413
_diffrn_orient_matrix_ub_31      0.1074611621
_diffrn_orient_matrix_ub_32      -0.1263508725
_diffrn_orient_matrix_ub_33      -0.0002465292
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_av_unetI/netI     0.2161
_diffrn_reflns_number            37342
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         67.64
_diffrn_reflns_theta_full        67.64
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             13517
_reflns_number_gt                6093
_reflns_threshold_expression     I>2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

One tert-butyl group was modelled as being disordered over two sites with
occupancies refined to 0.812(14) and its complement.
One molecule of solvent EtOH was disordered about a crystallographic
inversion centre. Hydroxyl hydrogen positions were obtained from the best
fit to electron density. Geometries of all EtOH molecules were restrained to
ideal values and with APS's restrained to reasonable values.

Although no significant electron density was located in the voids of
lattice, the use of the program Squeeze resulted in a signficant
reduction of the R-factors.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13517
_refine_ls_number_parameters     906
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      0.864
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.568
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.88465(5) 0.24404(5) 0.30309(2) 0.03445(15) Uani 1 1 d . . .
O11 O 0.7060(5) 0.4469(5) 0.29582(19) 0.0310(13) Uani 1 1 d . . .
C111 C 0.6147(8) 0.4835(7) 0.3373(3) 0.038(2) Uani 1 1 d . . .
H11A H 0.5308 0.5272 0.3264 0.045 Uiso 1 1 calc R . .
H11B H 0.6278 0.5367 0.3555 0.045 Uiso 1 1 calc R . .
C112 C 0.6263(8) 0.3755(7) 0.3696(3) 0.034(2) Uani 1 1 d . . .
O112 O 0.7047(5) 0.2742(5) 0.3556(2) 0.0380(14) Uani 1 1 d . . .
N112 N 0.5548(7) 0.3840(6) 0.4104(3) 0.044(2) Uani 1 1 d . . .
C113 C 0.5718(9) 0.2745(8) 0.4417(3) 0.047(3) Uani 1 1 d . . .
H11C H 0.5851 0.2125 0.4207 0.057 Uiso 1 1 calc R . .
H11D H 0.4956 0.2906 0.4643 0.057 Uiso 1 1 calc R . .
C114 C 0.6800(9) 0.2299(10) 0.4708(4) 0.055(3) Uani 1 1 d . . .
H11E H 0.756 0.2111 0.4484 0.082 Uiso 1 1 calc R . .
H11F H 0.6876 0.1584 0.4914 0.082 Uiso 1 1 calc R . .
H11G H 0.667 0.2911 0.4916 0.082 Uiso 1 1 calc R . .
C115 C 0.4617(10) 0.4986(8) 0.4304(4) 0.056(3) Uani 1 1 d . . .
H11H H 0.4743 0.4976 0.4648 0.067 Uiso 1 1 calc R . .
H11I H 0.4744 0.5642 0.4113 0.067 Uiso 1 1 calc R . .
C116 C 0.3352(10) 0.5196(10) 0.4283(5) 0.079(4) Uani 1 1 d . . .
H11J H 0.3199 0.5286 0.394 0.118 Uiso 1 1 calc R . .
H11K H 0.2768 0.5921 0.4441 0.118 Uiso 1 1 calc R . .
H11L H 0.324 0.4524 0.4454 0.118 Uiso 1 1 calc R . .
C11 C 0.6667(7) 0.5257(7) 0.2537(3) 0.0292(19) Uani 1 1 d . . .
C12 C 0.7069(7) 0.6132(7) 0.2420(3) 0.033(2) Uani 1 1 d . . .
C13 C 0.6605(7) 0.6946(7) 0.2028(3) 0.035(2) Uani 1 1 d . . .
H13 H 0.6881 0.7533 0.1942 0.042 Uiso 1 1 calc R . .
C14 C 0.5746(8) 0.6949(7) 0.1749(3) 0.037(2) Uani 1 1 d . . .
C141 C 0.5145(8) 0.7917(7) 0.1344(3) 0.038(2) Uani 1 1 d . . .
C142 C 0.5804(12) 0.8647(10) 0.1195(4) 0.073(4) Uani 1 1 d . . .
H14A H 0.5877 0.8952 0.1485 0.109 Uiso 1 1 calc R . .
H14B H 0.5336 0.9312 0.0966 0.109 Uiso 1 1 calc R . .
H14C H 0.6632 0.816 0.1035 0.109 Uiso 1 1 calc R . .
C143 C 0.5152(11) 0.7370(9) 0.0889(4) 0.064(3) Uani 1 1 d . . .
H14D H 0.4687 0.8001 0.0648 0.096 Uiso 1 1 calc R . .
H14E H 0.4766 0.6844 0.0981 0.096 Uiso 1 1 calc R . .
H14F H 0.6009 0.6915 0.0746 0.096 Uiso 1 1 calc R . .
C144 C 0.3796(10) 0.8690(9) 0.1552(4) 0.068(4) Uani 1 1 d . . .
H14G H 0.379 0.9126 0.1815 0.102 Uiso 1 1 calc R . .
H14H H 0.3402 0.8184 0.1682 0.102 Uiso 1 1 calc R . .
H14I H 0.334 0.9253 0.129 0.102 Uiso 1 1 calc R . .
C15 C 0.5438(8) 0.6014(7) 0.1868(3) 0.037(2) Uani 1 1 d . . .
H15 H 0.4895 0.5961 0.1677 0.044 Uiso 1 1 calc R . .
C16 C 0.5891(7) 0.5170(7) 0.2249(3) 0.033(2) Uani 1 1 d . . .
C1 C 0.5584(8) 0.4141(8) 0.2329(3) 0.040(2) Uani 1 1 d . . .
H1A H 0.4691 0.4443 0.2302 0.049 Uiso 1 1 calc R . .
H1B H 0.5747 0.3759 0.2665 0.049 Uiso 1 1 calc R . .
O21 O 0.9914(5) 0.3743(5) 0.2833(2) 0.0391(14) Uani 1 1 d . . .
C211 C 1.0399(8) 0.3876(8) 0.3255(3) 0.037(2) Uani 1 1 d . . .
H21A H 1.0367 0.4668 0.3225 0.045 Uiso 1 1 calc R . .
H21B H 1.1275 0.327 0.3266 0.045 Uiso 1 1 calc R . .
C212 C 0.9650(8) 0.3736(7) 0.3714(3) 0.035(2) Uani 1 1 d . . .
O212 O 0.8852(5) 0.3411(5) 0.3692(2) 0.0342(14) Uani 1 1 d . . .
N212 N 0.9882(6) 0.3922(6) 0.4132(3) 0.0377(18) Uani 1 1 d . . .
C213 C 0.9211(9) 0.3749(8) 0.4590(3) 0.043(2) Uani 1 1 d . . .
H21C H 0.8379 0.3894 0.4529 0.052 Uiso 1 1 calc R . .
H21D H 0.9101 0.4328 0.4816 0.052 Uiso 1 1 calc R . .
C214 C 0.9893(9) 0.2502(8) 0.4827(4) 0.051(3) Uani 1 1 d . . .
H21E H 0.9944 0.193 0.4615 0.076 Uiso 1 1 calc R . .
H21F H 0.9445 0.2426 0.5146 0.076 Uiso 1 1 calc R . .
H21G H 1.0731 0.2343 0.4874 0.076 Uiso 1 1 calc R . .
C215 C 1.0762(9) 0.4384(8) 0.4159(4) 0.046(2) Uani 1 1 d . . .
H21H H 1.1391 0.4166 0.387 0.056 Uiso 1 1 calc R . .
H21I H 1.1196 0.4011 0.4456 0.056 Uiso 1 1 calc R . .
C216 C 1.0113(9) 0.5729(8) 0.4176(4) 0.047(2) Uani 1 1 d . . .
H21J H 0.9686 0.6101 0.3881 0.071 Uiso 1 1 calc R . .
H21K H 1.0728 0.6001 0.4189 0.071 Uiso 1 1 calc R . .
H21L H 0.9508 0.5946 0.4467 0.071 Uiso 1 1 calc R . .
C21 C 1.0133(8) 0.4418(7) 0.2415(3) 0.035(2) Uani 1 1 d . . .
C22 C 1.1207(7) 0.3920(7) 0.2098(3) 0.0315(19) Uani 1 1 d . . .
C23 C 1.1448(8) 0.4660(8) 0.1728(3) 0.041(2) Uani 1 1 d . . .
H23 H 1.219 0.4332 0.1513 0.049 Uiso 1 1 calc R . .
C24 C 1.0639(8) 0.5872(7) 0.1659(3) 0.038(2) Uani 1 1 d . . .
C241 C 1.0985(9) 0.6639(9) 0.1251(4) 0.050(3) Uani 1 1 d . . .
C242 C 1.2103(13) 0.6689(13) 0.1365(5) 0.088(4) Uani 1 1 d . . .
H24A H 1.2372 0.7122 0.1092 0.132 Uiso 1 1 calc R . .
H24B H 1.2772 0.5882 0.1415 0.132 Uiso 1 1 calc R . .
H24C H 1.1898 0.7097 0.1664 0.132 Uiso 1 1 calc R . .
C243 C 1.1251(10) 0.6086(9) 0.0756(4) 0.056(3) Uani 1 1 d . . .
H24D H 1.0572 0.592 0.0718 0.084 Uiso 1 1 calc R . .
H24E H 1.2029 0.5347 0.0754 0.084 Uiso 1 1 calc R . .
H24F H 1.132 0.6643 0.0486 0.084 Uiso 1 1 calc R . .
C244 C 0.9899(12) 0.7864(8) 0.1185(4) 0.065(3) Uani 1 1 d . . .
H24G H 0.974 0.8298 0.1472 0.098 Uiso 1 1 calc R . .
H24H H 0.916 0.7789 0.1149 0.098 Uiso 1 1 calc R . .
H24I H 1.0095 0.8297 0.0891 0.098 Uiso 1 1 calc R . .
C25 C 0.9582(8) 0.6302(8) 0.1981(3) 0.038(2) Uani 1 1 d . . .
H25 H 0.9025 0.7123 0.1942 0.046 Uiso 1 1 calc R . .
C26 C 0.9266(8) 0.5627(8) 0.2359(3) 0.037(2) Uani 1 1 d . . .
C2 C 0.8055(8) 0.6154(8) 0.2678(3) 0.038(2) Uani 1 1 d . . .
H2A H 0.7829 0.6979 0.2734 0.046 Uiso 1 1 calc R . .
H2B H 0.8126 0.5689 0.3 0.046 Uiso 1 1 calc R . .
O31 O 1.0701(5) 0.1272(4) 0.2459(2) 0.0346(14) Uani 1 1 d . . .
C311 C 1.1664(8) 0.0213(7) 0.2669(3) 0.036(2) Uani 1 1 d . . .
H31A H 1.2482 0.0072 0.2493 0.044 Uiso 1 1 calc R . .
H31B H 1.1531 -0.0479 0.2644 0.044 Uiso 1 1 calc R . .
C312 C 1.1627(7) 0.0374(7) 0.3191(3) 0.034(2) Uani 1 1 d . . .
O312 O 1.0755(5) 0.1309(5) 0.3375(2) 0.0376(14) Uani 1 1 d . . .
N312 N 1.2478(6) -0.0443(6) 0.3463(3) 0.0342(17) Uani 1 1 d . . .
C313 C 1.2394(8) -0.0289(8) 0.3984(3) 0.043(2) Uani 1 1 d . . .
H31C H 1.2133 0.0552 0.4026 0.052 Uiso 1 1 calc R . .
H31D H 1.3216 -0.0776 0.4104 0.052 Uiso 1 1 calc R . .
C314 C 1.1454(9) -0.0663(9) 0.4280(3) 0.049(3) Uani 1 1 d . . .
H31E H 1.0639 -0.0172 0.4163 0.074 Uiso 1 1 calc R . .
H31F H 1.1403 -0.056 0.4627 0.074 Uiso 1 1 calc R . .
H31G H 1.1719 -0.1498 0.424 0.074 Uiso 1 1 calc R . .
C315 C 1.3492(8) -0.1514(8) 0.3265(3) 0.043(2) Uani 1 1 d . . .
H31H H 1.3253 -0.1683 0.2973 0.051 Uiso 1 1 calc R . .
H31I H 1.3654 -0.2195 0.3513 0.051 Uiso 1 1 calc R . .
C316 C 1.4671(9) -0.1369(9) 0.3124(4) 0.059(3) Uani 1 1 d . . .
H31J H 1.4539 -0.0753 0.2853 0.088 Uiso 1 1 calc R . .
H31K H 1.5359 -0.2121 0.3021 0.088 Uiso 1 1 calc R . .
H31L H 1.4871 -0.1141 0.3406 0.088 Uiso 1 1 calc R . .
C31 C 1.0938(7) 0.1453(7) 0.1957(3) 0.032(2) Uani 1 1 d . . .
C32 C 1.0440(7) 0.1082(7) 0.1644(3) 0.034(2) Uani 1 1 d . A .
C33 C 1.0736(7) 0.1250(7) 0.1134(3) 0.035(2) Uani 1 1 d . . .
H33 H 1.0392 0.1011 0.0916 0.042 Uiso 1 1 calc R . .
C34 C 1.1506(8) 0.1750(7) 0.0943(3) 0.032(2) Uani 1 1 d . . .
C341 C 1.1900(9) 0.1857(9) 0.0392(3) 0.046(2) Uani 1 1 d . . .
C342 C 1.3258(9) 0.1041(9) 0.0283(4) 0.056(3) Uani 1 1 d . . .
H34A H 1.3489 0.1063 -0.0072 0.083 Uiso 1 1 calc R . .
H34B H 1.3431 0.0231 0.0411 0.083 Uiso 1 1 calc R . .
H34C H 1.374 0.1297 0.044 0.083 Uiso 1 1 calc R . .
C343 C 1.1656(10) 0.3131(9) 0.0221(4) 0.058(3) Uani 1 1 d . . .
H34D H 1.2168 0.3338 0.0385 0.086 Uiso 1 1 calc R . .
H34E H 1.0779 0.3672 0.0305 0.086 Uiso 1 1 calc R . .
H34F H 1.1865 0.3197 -0.0134 0.086 Uiso 1 1 calc R . .
C344 C 1.1184(11) 0.1524(11) 0.0090(4) 0.067(3) Uani 1 1 d . . .
H34G H 1.1442 0.1625 -0.0259 0.101 Uiso 1 1 calc R . .
H34H H 1.0294 0.2039 0.0158 0.101 Uiso 1 1 calc R . .
H34I H 1.1361 0.0697 0.018 0.101 Uiso 1 1 calc R . .
C35 C 1.1964(8) 0.2131(7) 0.1277(3) 0.037(2) Uani 1 1 d . . .
H35 H 1.2491 0.2484 0.1153 0.044 Uiso 1 1 calc R . .
C36 C 1.1675(8) 0.2013(7) 0.1775(3) 0.034(2) Uani 1 1 d . . .
C3 C 1.2059(8) 0.2603(7) 0.2119(3) 0.037(2) Uani 1 1 d . . .
H3A H 1.2014 0.2251 0.2459 0.045 Uiso 1 1 calc R . .
H3B H 1.2924 0.2458 0.2016 0.045 Uiso 1 1 calc R . .
O41 O 0.8057(5) 0.2487(5) 0.2405(2) 0.0418(16) Uani 1 1 d . . .
C411 C 0.6059(9) 0.2412(9) 0.0722(4) 0.052(3) Uani 1 1 d D . .
C412 C 0.4799(12) 0.3365(12) 0.0665(5) 0.061(4) Uani 0.812(14) 1 d P A 1
H41A H 0.4557 0.3331 0.035 0.092 Uiso 0.812(14) 1 calc PR A 1
H41B H 0.4779 0.4134 0.0674 0.092 Uiso 0.812(14) 1 calc PR A 1
H41C H 0.4221 0.3264 0.0932 0.092 Uiso 0.812(14) 1 calc PR A 1
C413 C 0.6959(14) 0.2419(16) 0.0278(5) 0.079(5) Uani 0.812(14) 1 d P A 1
H41D H 0.779 0.178 0.0329 0.118 Uiso 0.812(14) 1 calc PR A 1
H41E H 0.6978 0.3182 0.0233 0.118 Uiso 0.812(14) 1 calc PR A 1
H41F H 0.6691 0.23 -0.0014 0.118 Uiso 0.812(14) 1 calc PR A 1
C414 C 0.6037(16) 0.1181(13) 0.0722(6) 0.081(5) Uani 0.812(14) 1 d P A 1
H41G H 0.5801 0.1136 0.0408 0.121 Uiso 0.812(14) 1 calc PR A 1
H41H H 0.5434 0.1122 0.0989 0.121 Uiso 0.812(14) 1 calc PR A 1
H41I H 0.6862 0.0527 0.077 0.121 Uiso 0.812(14) 1 calc PR A 1
C415 C 0.566(6) 0.363(3) 0.044(2) 0.063(17) Uiso 0.188(14) 1 d PD A 2
H41J H 0.6286 0.3893 0.0448 0.095 Uiso 0.188(14) 1 calc PR A 2
H41K H 0.4864 0.4195 0.0598 0.095 Uiso 0.188(14) 1 calc PR A 2
H41L H 0.5578 0.3577 0.0103 0.095 Uiso 0.188(14) 1 calc PR A 2
C416 C 0.693(4) 0.143(3) 0.0404(16) 0.049(15) Uiso 0.188(14) 1 d PD A 2
H41M H 0.6647 0.1606 0.0078 0.074 Uiso 0.188(14) 1 calc PR A 2
H41N H 0.6954 0.0682 0.0552 0.074 Uiso 0.188(14) 1 calc PR A 2
H41O H 0.7765 0.1369 0.0374 0.074 Uiso 0.188(14) 1 calc PR A 2
C417 C 0.483(3) 0.235(5) 0.087(2) 0.055(16) Uiso 0.188(14) 1 d PD A 2
H41P H 0.4405 0.2508 0.0577 0.082 Uiso 0.188(14) 1 calc PR A 2
H41Q H 0.4303 0.2934 0.1104 0.082 Uiso 0.188(14) 1 calc PR A 2
H41R H 0.5001 0.1551 0.102 0.082 Uiso 0.188(14) 1 calc PR A 2
C41 C 0.7558(7) 0.2399(7) 0.2040(3) 0.034(2) Uani 1 1 d . . .
C42 C 0.6340(8) 0.3224(7) 0.1960(3) 0.036(2) Uani 1 1 d . A .
C43 C 0.5860(8) 0.3199(8) 0.1541(3) 0.042(2) Uani 1 1 d . . .
H43 H 0.5034 0.3764 0.1489 0.05 Uiso 1 1 calc R A .
C44 C 0.6551(8) 0.2374(8) 0.1197(3) 0.040(2) Uani 1 1 d . A .
C45 C 0.7749(8) 0.1504(8) 0.1304(4) 0.043(2) Uani 1 1 d . . .
H45 H 0.8235 0.091 0.1084 0.051 Uiso 1 1 calc R A .
C46 C 0.8232(8) 0.1496(7) 0.1723(3) 0.037(2) Uani 1 1 d . A .
C4 C 0.9533(8) 0.0603(8) 0.1820(4) 0.044(2) Uani 1 1 d . . .
H4A H 0.9556 0.0373 0.2176 0.052 Uiso 1 1 calc R A .
H4B H 0.9778 -0.0117 0.1652 0.052 Uiso 1 1 calc R . .
Cl5 Cl 0.1978(3) 0.6692(2) 0.29961(10) 0.0614(7) Uani 1 1 d . . .
O51 O 0.3213(8) 0.5801(9) 0.3040(4) 0.107(4) Uani 1 1 d . . .
O52 O 0.1905(13) 0.7469(9) 0.2566(3) 0.127(4) Uani 1 1 d . . .
O53 O 0.1232(10) 0.6157(9) 0.2982(4) 0.099(3) Uani 1 1 d . . .
O54 O 0.1580(7) 0.7347(7) 0.3424(3) 0.074(2) Uani 1 1 d . . .
Cl6 Cl 0.6520(2) 0.7116(2) 0.42635(9) 0.0470(6) Uani 1 1 d . . .
O61 O 0.6592(8) 0.8155(7) 0.4024(3) 0.074(2) Uani 1 1 d . . .
O62 O 0.7231(6) 0.6155(7) 0.3970(3) 0.071(2) Uani 1 1 d . . .
O63 O 0.5254(6) 0.7368(6) 0.4324(3) 0.060(2) Uani 1 1 d . . .
O64 O 0.6995(6) 0.6870(7) 0.4724(3) 0.064(2) Uani 1 1 d . . .
C101 C 0.8387(13) -0.0990(12) 0.3023(6) 0.091(4) Uani 1 1 d . . .
H10A H 0.7954 -0.0596 0.2731 0.137 Uiso 1 1 calc R . .
H10B H 0.81 -0.1561 0.3185 0.137 Uiso 1 1 calc R . .
H10C H 0.9281 -0.1406 0.2926 0.137 Uiso 1 1 calc R . .
C102 C 0.8680(10) -0.0866(9) 0.3946(4) 0.059(3) Uani 1 1 d . . .
H10D H 0.9558 -0.1401 0.3861 0.089 Uiso 1 1 calc R . .
H10E H 0.8228 -0.1331 0.4052 0.089 Uiso 1 1 calc R . .
H10F H 0.8596 -0.0401 0.4212 0.089 Uiso 1 1 calc R . .
S1 S 0.8070(2) 0.0088(2) 0.34344(10) 0.0492(6) Uani 1 1 d . . .
O1 O 0.9008(5) 0.0561(5) 0.3251(2) 0.0432(16) Uani 1 1 d . . .
O201 O 0.7936(8) 0.4544(8) 0.0447(3) 0.092(2) Uani 1 1 d DU . .
H201 H 0.7244 0.5141 0.0425 0.138 Uiso 1 1 calc R . .
C201 C 0.8152(11) 0.4263(11) 0.0921(4) 0.078(3) Uani 1 1 d DU . .
H20A H 0.8651 0.339 0.0955 0.093 Uiso 1 1 calc R . .
H20B H 0.7336 0.4439 0.1109 0.093 Uiso 1 1 calc R . .
C202 C 0.8788(7) 0.4766(9) 0.1219(3) 0.052(2) Uani 1 1 d DU . .
H20C H 0.9686 0.4257 0.1189 0.078 Uiso 1 1 calc R . .
H20D H 0.8457 0.4776 0.1565 0.078 Uiso 1 1 calc R . .
H20E H 0.8612 0.5573 0.1085 0.078 Uiso 1 1 calc R . .
O301 O 0.3182(15) 0.3396(14) 0.3115(7) 0.089(5) Uani 0.5 1 d PDU B 3
H301 H 0.3374 0.3813 0.289 0.133 Uiso 0.5 1 calc PR B 3
C301 C 0.4184(18) 0.2427(18) 0.3225(10) 0.083(5) Uani 0.5 1 d PDU B 3
H30A H 0.4783 0.2623 0.3338 0.1 Uiso 0.5 1 calc PR B 3
H30B H 0.4588 0.1957 0.2937 0.1 Uiso 0.5 1 calc PR B 3
C302 C 0.374(2) 0.1749(17) 0.3630(9) 0.085(6) Uani 0.5 1 d PDU B 3
H30C H 0.3044 0.1683 0.3531 0.128 Uiso 0.5 1 calc PR B 3
H30D H 0.3461 0.217 0.3929 0.128 Uiso 0.5 1 calc PR B 3
H30E H 0.4415 0.0954 0.3694 0.128 Uiso 0.5 1 calc PR B 3
O401 O 0.455(2) -0.003(2) 0.5011(8) 0.125(6) Uani 0.5 1 d PDU C -4
H401 H 0.4154 -0.0421 0.5099 0.188 Uiso 0.5 1 calc PR C -4
C401 C 0.394(3) 0.088(3) 0.4673(10) 0.128(6) Uani 0.5 1 d PDU C -4
H40A H 0.3864 0.1628 0.4766 0.153 Uiso 0.5 1 calc PR C -4
H40B H 0.3088 0.0977 0.4677 0.153 Uiso 0.5 1 calc PR C -4
C402 C 0.461(3) 0.065(3) 0.4151(8) 0.133(8) Uani 0.5 1 d PDU C -4
H40C H 0.4129 0.1298 0.392 0.199 Uiso 0.5 1 calc PR C -4
H40D H 0.4703 -0.0099 0.4061 0.199 Uiso 0.5 1 calc PR C -4
H40E H 0.5432 0.0604 0.4142 0.199 Uiso 0.5 1 calc PR C -4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tb1 0.0305(3) 0.0333(3) 0.0334(3) -0.0052(2) -0.0026(2) -0.0092(2)
O11 0.028(3) 0.032(3) 0.026(3) -0.002(2) 0.000(2) -0.008(2)
C111 0.041(5) 0.035(5) 0.029(5) -0.006(4) -0.003(4) -0.011(4)
C112 0.031(4) 0.035(5) 0.038(5) -0.015(4) -0.005(4) -0.014(4)
O112 0.031(3) 0.039(3) 0.039(3) -0.003(3) 0.007(3) -0.015(3)
N112 0.038(4) 0.040(4) 0.039(4) -0.004(3) 0.012(3) -0.011(3)
C113 0.043(5) 0.051(6) 0.036(5) -0.002(4) 0.008(4) -0.017(5)
C114 0.040(5) 0.077(7) 0.048(6) 0.002(5) 0.001(5) -0.031(5)
C115 0.067(7) 0.042(5) 0.036(6) -0.009(4) 0.005(5) -0.008(5)
C116 0.037(6) 0.057(7) 0.116(11) 0.000(7) 0.000(6) -0.004(5)
C11 0.025(4) 0.024(4) 0.033(4) -0.003(3) -0.007(3) -0.004(3)
C12 0.027(4) 0.031(4) 0.037(5) -0.008(4) -0.005(4) -0.010(4)
C13 0.032(4) 0.037(5) 0.034(5) -0.005(4) 0.008(4) -0.016(4)
C14 0.032(5) 0.030(5) 0.037(5) -0.005(4) -0.005(4) -0.004(4)
C141 0.036(5) 0.033(5) 0.036(5) 0.004(4) -0.008(4) -0.008(4)
C142 0.098(9) 0.071(7) 0.058(7) 0.024(6) -0.026(7) -0.048(7)
C143 0.078(8) 0.060(7) 0.048(6) -0.006(5) -0.017(6) -0.025(6)
C144 0.051(6) 0.052(6) 0.058(7) 0.008(5) 0.004(5) 0.006(5)
C15 0.032(5) 0.034(5) 0.034(5) -0.009(4) -0.007(4) -0.004(4)
C16 0.022(4) 0.034(5) 0.037(5) -0.007(4) 0.000(4) -0.007(4)
C1 0.037(5) 0.043(5) 0.042(5) -0.010(4) -0.005(4) -0.017(4)
O21 0.044(3) 0.046(3) 0.036(3) -0.004(3) -0.005(3) -0.027(3)
C211 0.035(5) 0.053(5) 0.033(5) -0.012(4) -0.010(4) -0.023(4)
C212 0.038(5) 0.038(5) 0.030(5) -0.020(4) -0.004(4) -0.012(4)
O212 0.037(3) 0.040(3) 0.027(3) -0.014(2) -0.007(2) -0.015(3)
N212 0.035(4) 0.042(4) 0.036(4) -0.006(3) -0.001(3) -0.018(3)
C213 0.045(5) 0.059(6) 0.028(5) -0.007(4) -0.001(4) -0.025(5)
C214 0.053(6) 0.052(6) 0.040(6) 0.002(4) 0.002(5) -0.021(5)
C215 0.045(5) 0.056(6) 0.038(5) -0.004(4) -0.012(4) -0.020(5)
C216 0.049(6) 0.045(5) 0.051(6) -0.014(4) -0.002(5) -0.021(5)
C21 0.049(5) 0.033(5) 0.027(4) 0.004(4) -0.011(4) -0.021(4)
C22 0.033(4) 0.037(5) 0.028(4) -0.005(4) 0.003(4) -0.020(4)
C23 0.031(5) 0.053(6) 0.044(5) -0.012(4) -0.002(4) -0.023(4)
C24 0.043(5) 0.034(5) 0.040(5) -0.005(4) -0.002(4) -0.020(4)
C241 0.054(6) 0.061(6) 0.037(5) -0.013(5) -0.002(5) -0.028(5)
C242 0.112(10) 0.131(11) 0.061(8) 0.015(7) -0.021(7) -0.091(9)
C243 0.067(7) 0.054(6) 0.038(6) -0.002(5) -0.001(5) -0.023(5)
C244 0.110(9) 0.045(6) 0.047(6) 0.002(5) 0.004(6) -0.046(6)
C25 0.040(5) 0.039(5) 0.041(5) -0.010(4) -0.003(4) -0.022(4)
C26 0.037(5) 0.044(5) 0.031(5) -0.011(4) -0.005(4) -0.018(4)
C2 0.044(5) 0.036(5) 0.040(5) -0.018(4) -0.005(4) -0.017(4)
O31 0.032(3) 0.024(3) 0.033(3) -0.005(2) -0.005(2) 0.001(2)
C311 0.039(5) 0.031(5) 0.027(5) -0.004(4) -0.007(4) -0.004(4)
C312 0.028(4) 0.031(4) 0.041(5) -0.013(4) -0.002(4) -0.009(4)
O312 0.037(3) 0.041(3) 0.037(3) -0.007(3) -0.009(3) -0.017(3)
N312 0.030(4) 0.029(4) 0.038(4) -0.004(3) -0.005(3) -0.008(3)
C313 0.030(5) 0.045(5) 0.037(5) -0.003(4) -0.001(4) -0.003(4)
C314 0.048(6) 0.057(6) 0.034(5) 0.005(4) -0.005(4) -0.019(5)
C315 0.038(5) 0.037(5) 0.038(5) -0.002(4) -0.006(4) -0.004(4)
C316 0.031(5) 0.063(7) 0.067(7) -0.019(5) 0.005(5) -0.008(5)
C31 0.026(4) 0.034(4) 0.031(5) -0.004(4) -0.003(4) -0.010(4)
C32 0.027(4) 0.028(4) 0.041(5) -0.010(4) -0.002(4) -0.005(4)
C33 0.027(4) 0.035(5) 0.032(5) -0.015(4) -0.006(4) -0.001(4)
C34 0.032(4) 0.035(5) 0.026(4) -0.007(3) -0.006(4) -0.010(4)
C341 0.049(6) 0.057(6) 0.031(5) -0.004(4) -0.002(4) -0.022(5)
C342 0.042(6) 0.067(7) 0.038(6) -0.005(5) 0.002(4) -0.011(5)
C343 0.069(7) 0.060(6) 0.032(5) 0.007(5) -0.004(5) -0.023(5)
C344 0.072(7) 0.089(8) 0.037(6) -0.020(6) -0.002(5) -0.032(6)
C35 0.027(4) 0.034(5) 0.044(5) -0.005(4) -0.002(4) -0.009(4)
C36 0.031(5) 0.033(5) 0.029(5) -0.003(4) -0.007(4) -0.006(4)
C3 0.028(4) 0.045(5) 0.033(5) -0.007(4) -0.005(4) -0.010(4)
O41 0.026(3) 0.044(3) 0.045(4) -0.011(3) -0.008(3) -0.004(3)
C411 0.042(5) 0.064(6) 0.059(7) -0.009(5) -0.006(5) -0.031(5)
C412 0.047(7) 0.068(9) 0.064(9) -0.021(7) -0.022(7) -0.014(7)
C413 0.071(10) 0.124(14) 0.039(8) -0.021(8) 0.004(7) -0.043(10)
C414 0.106(12) 0.089(11) 0.066(10) -0.031(8) -0.022(9) -0.050(9)
C41 0.030(4) 0.032(4) 0.041(5) -0.017(4) -0.004(4) -0.009(4)
C42 0.037(5) 0.036(5) 0.039(5) -0.009(4) -0.001(4) -0.020(4)
C43 0.040(5) 0.044(5) 0.040(5) -0.006(4) -0.004(4) -0.018(4)
C44 0.034(5) 0.049(5) 0.042(5) -0.016(4) 0.004(4) -0.023(4)
C45 0.042(5) 0.046(5) 0.050(6) -0.011(4) -0.002(4) -0.028(4)
C46 0.036(5) 0.039(5) 0.040(5) -0.015(4) 0.004(4) -0.019(4)
C4 0.041(5) 0.039(5) 0.048(6) -0.016(4) -0.002(4) -0.013(4)
Cl5 0.0650(16) 0.0566(15) 0.0656(17) -0.0190(13) 0.0093(13) -0.0316(13)
O51 0.056(5) 0.120(8) 0.110(8) -0.056(6) 0.012(5) -0.004(5)
O52 0.252(14) 0.112(7) 0.054(6) 0.005(5) -0.010(7) -0.119(8)
O53 0.132(7) 0.133(7) 0.089(7) -0.044(6) 0.012(6) -0.105(6)
O54 0.076(5) 0.074(5) 0.077(6) -0.040(4) 0.020(4) -0.037(4)
Cl6 0.0357(12) 0.0519(13) 0.0481(14) -0.0142(11) -0.0011(10) -0.0139(10)
O61 0.095(6) 0.069(5) 0.077(6) 0.012(4) -0.021(5) -0.053(4)
O62 0.046(4) 0.085(5) 0.064(5) -0.049(4) -0.005(4) -0.003(4)
O63 0.037(4) 0.070(5) 0.068(5) 0.000(4) -0.008(3) -0.020(3)
O64 0.051(4) 0.076(5) 0.046(4) -0.013(4) -0.007(3) -0.012(4)
C101 0.092(9) 0.108(10) 0.110(11) -0.060(8) 0.031(8) -0.074(8)
C102 0.058(6) 0.056(6) 0.065(7) 0.008(5) 0.004(5) -0.033(5)
S1 0.0412(13) 0.0436(13) 0.0650(16) -0.0099(11) -0.0034(12) -0.0204(11)
O1 0.032(3) 0.030(3) 0.061(4) -0.005(3) 0.000(3) -0.010(3)
O201 0.078(4) 0.093(5) 0.086(5) -0.025(4) 0.001(4) -0.021(4)
C201 0.053(4) 0.081(4) 0.071(4) -0.021(4) 0.002(4) -0.006(4)
C202 0.019(4) 0.067(5) 0.040(4) -0.036(4) 0.003(3) 0.010(4)
O301 0.069(8) 0.084(8) 0.119(11) 0.012(8) -0.006(8) -0.046(7)
C301 0.069(8) 0.062(8) 0.126(11) 0.025(8) 0.011(8) -0.051(7)
C302 0.098(10) 0.049(9) 0.128(13) 0.005(9) 0.011(10) -0.060(8)
O401 0.154(13) 0.122(11) 0.146(14) -0.068(10) 0.037(12) -0.101(10)
C401 0.153(13) 0.143(12) 0.145(14) -0.068(10) 0.030(12) -0.114(10)
C402 0.154(14) 0.147(13) 0.149(16) -0.068(12) 0.032(13) -0.111(12)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O41 2.106(6) . ?
Tb1 O1 2.322(6) . ?
Tb1 O112 2.341(6) . ?
Tb1 O212 2.367(5) . ?
Tb1 O312 2.376(5) . ?
Tb1 O11 2.500(5) . ?
Tb1 O31 2.504(5) . ?
Tb1 O21 2.529(6) . ?
O11 C11 1.414(9) . ?
O11 C111 1.431(10) . ?
C111 C112 1.496(12) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 O112 1.271(10) . ?
C112 N112 1.301(11) . ?
N112 C113 1.481(11) . ?
N112 C115 1.492(12) . ?
C113 C114 1.501(13) . ?
C113 H11C 0.99 . ?
C113 H11D 0.99 . ?
C114 H11E 0.98 . ?
C114 H11F 0.98 . ?
C114 H11G 0.98 . ?
C115 C116 1.460(15) . ?
C115 H11H 0.99 . ?
C115 H11I 0.99 . ?
C116 H11J 0.98 . ?
C116 H11K 0.98 . ?
C116 H11L 0.98 . ?
C11 C16 1.392(12) . ?
C11 C12 1.406(12) . ?
C12 C13 1.382(11) . ?
C12 C2 1.520(12) . ?
C13 C14 1.406(13) . ?
C13 H13 0.95 . ?
C14 C15 1.402(13) . ?
C14 C141 1.533(11) . ?
C141 C142 1.484(15) . ?
C141 C143 1.530(14) . ?
C141 C144 1.541(13) . ?
C142 H14A 0.98 . ?
C142 H14B 0.98 . ?
C142 H14C 0.98 . ?
C143 H14D 0.98 . ?
C143 H14E 0.98 . ?
C143 H14F 0.98 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C15 C16 1.375(11) . ?
C15 H15 0.95 . ?
C16 C1 1.515(13) . ?
C1 C42 1.521(12) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
O21 C21 1.410(10) . ?
O21 C211 1.465(10) . ?
C211 C212 1.487(13) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 O212 1.248(10) . ?
C212 N212 1.317(11) . ?
N212 C213 1.448(11) . ?
N212 C215 1.475(12) . ?
C213 C214 1.518(12) . ?
C213 H21C 0.99 . ?
C213 H21D 0.99 . ?
C214 H21E 0.98 . ?
C214 H21F 0.98 . ?
C214 H21G 0.98 . ?
C215 C216 1.527(12) . ?
C215 H21H 0.99 . ?
C215 H21I 0.99 . ?
C216 H21J 0.98 . ?
C216 H21K 0.98 . ?
C216 H21L 0.98 . ?
C21 C22 1.386(12) . ?
C21 C26 1.411(12) . ?
C22 C23 1.386(12) . ?
C22 C3 1.510(11) . ?
C23 C24 1.401(12) . ?
C23 H23 0.95 . ?
C24 C25 1.372(13) . ?
C24 C241 1.531(13) . ?
C241 C242 1.494(16) . ?
C241 C244 1.519(14) . ?
C241 C243 1.554(14) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.385(13) . ?
C25 H25 0.95 . ?
C26 C2 1.503(12) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O31 C31 1.384(10) . ?
O31 C311 1.438(9) . ?
C311 C312 1.483(12) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 O312 1.281(10) . ?
C312 N312 1.324(10) . ?
N312 C315 1.460(11) . ?
N312 C313 1.468(12) . ?
C313 C314 1.531(14) . ?
C313 H31C 0.99 . ?
C313 H31D 0.99 . ?
C314 H31E 0.98 . ?
C314 H31F 0.98 . ?
C314 H31G 0.98 . ?
C315 C316 1.531(14) . ?
C315 H31H 0.99 . ?
C315 H31I 0.99 . ?
C316 H31J 0.98 . ?
C316 H31K 0.98 . ?
C316 H31L 0.98 . ?
C31 C32 1.388(12) . ?
C31 C36 1.398(13) . ?
C32 C33 1.412(12) . ?
C32 C4 1.499(13) . ?
C33 C34 1.379(13) . ?
C33 H33 0.95 . ?
C34 C35 1.407(12) . ?
C34 C341 1.534(12) . ?
C341 C342 1.503(13) . ?
C341 C343 1.531(14) . ?
C341 C344 1.536(15) . ?
C342 H34A 0.98 . ?
C342 H34B 0.98 . ?
C342 H34C 0.98 . ?
C343 H34D 0.98 . ?
C343 H34E 0.98 . ?
C343 H34F 0.98 . ?
C344 H34G 0.98 . ?
C344 H34H 0.98 . ?
C344 H34I 0.98 . ?
C35 C36 1.375(12) . ?
C35 H35 0.95 . ?
C36 C3 1.550(12) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O41 C41 1.309(10) . ?
C411 C412 1.470(15) . ?
C411 C416 1.503(19) . ?
C411 C413 1.518(18) . ?
C411 C44 1.523(13) . ?
C411 C415 1.524(19) . ?
C411 C417 1.541(19) . ?
C411 C414 1.594(18) . ?
C412 H41A 0.98 . ?
C412 H41B 0.98 . ?
C412 H41C 0.98 . ?
C413 H41D 0.98 . ?
C413 H41E 0.98 . ?
C413 H41F 0.98 . ?
C414 H41G 0.98 . ?
C414 H41H 0.98 . ?
C414 H41I 0.98 . ?
C415 H41J 0.98 . ?
C415 H41K 0.98 . ?
C415 H41L 0.98 . ?
C416 H41M 0.98 . ?
C416 H41N 0.98 . ?
C416 H41O 0.98 . ?
C417 H41P 0.98 . ?
C417 H41Q 0.98 . ?
C417 H41R 0.98 . ?
C41 C42 1.401(12) . ?
C41 C46 1.401(12) . ?
C42 C43 1.398(13) . ?
C43 C44 1.393(13) . ?
C43 H43 0.95 . ?
C44 C45 1.416(12) . ?
C45 C46 1.386(13) . ?
C45 H45 0.95 . ?
C46 C4 1.506(12) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
Cl5 O53 1.390(9) . ?
Cl5 O51 1.418(9) . ?
Cl5 O52 1.423(9) . ?
Cl5 O54 1.439(8) . ?
Cl6 O62 1.413(7) . ?
Cl6 O63 1.420(7) . ?
Cl6 O64 1.423(7) . ?
Cl6 O61 1.435(8) . ?
C101 S1 1.784(13) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 S1 1.746(10) . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
S1 O1 1.529(7) . ?
O201 C201 1.348(13) . ?
O201 H201 0.84 . ?
C201 C202 1.599(13) . ?
C201 H20A 0.99 . ?
C201 H20B 0.99 . ?
C202 H20C 0.98 . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
O301 C301 1.31(2) . ?
O301 H301 0.84 . ?
C301 C302 1.513(17) . ?
C301 H30A 0.99 . ?
C301 H30B 0.99 . ?
C302 H30C 0.98 . ?
C302 H30D 0.98 . ?
C302 H30E 0.98 . ?
O401 C401 1.37(2) . ?
O401 H401 0.84 . ?
C401 C402 1.542(19) . ?
C401 H40A 0.99 . ?
C401 H40B 0.99 . ?
C402 H40C 0.98 . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Tb1 O1 87.9(2) . . ?
O41 Tb1 O112 93.3(2) . . ?
O1 Tb1 O112 74.9(2) . . ?
O41 Tb1 O212 149.3(2) . . ?
O1 Tb1 O212 114.2(2) . . ?
O112 Tb1 O212 73.8(2) . . ?
O41 Tb1 O312 138.3(2) . . ?
O1 Tb1 O312 73.8(2) . . ?
O112 Tb1 O312 116.4(2) . . ?
O212 Tb1 O312 71.11(19) . . ?
O41 Tb1 O11 74.8(2) . . ?
O1 Tb1 O11 133.83(19) . . ?
O112 Tb1 O11 64.06(18) . . ?
O212 Tb1 O11 74.47(18) . . ?
O312 Tb1 O11 143.29(19) . . ?
O41 Tb1 O31 77.1(2) . . ?
O1 Tb1 O31 80.4(2) . . ?
O112 Tb1 O31 153.8(2) . . ?
O212 Tb1 O31 125.5(2) . . ?
O312 Tb1 O31 63.29(19) . . ?
O11 Tb1 O31 133.59(17) . . ?
O41 Tb1 O21 108.3(2) . . ?
O1 Tb1 O21 148.24(19) . . ?
O112 Tb1 O21 129.1(2) . . ?
O212 Tb1 O21 64.2(2) . . ?
O312 Tb1 O21 76.22(19) . . ?
O11 Tb1 O21 77.66(18) . . ?
O31 Tb1 O21 77.04(19) . . ?
C11 O11 C111 111.9(5) . . ?
C11 O11 Tb1 129.5(4) . . ?
C111 O11 Tb1 117.4(4) . . ?
O11 C111 C112 108.4(6) . . ?
O11 C111 H11A 110 . . ?
C112 C111 H11A 110 . . ?
O11 C111 H11B 110 . . ?
C112 C111 H11B 110 . . ?
H11A C111 H11B 108.4 . . ?
O112 C112 N112 120.2(8) . . ?
O112 C112 C111 118.7(8) . . ?
N112 C112 C111 121.1(7) . . ?
C112 O112 Tb1 122.6(6) . . ?
C112 N112 C113 118.9(7) . . ?
C112 N112 C115 124.1(8) . . ?
C113 N112 C115 116.8(7) . . ?
N112 C113 C114 111.7(9) . . ?
N112 C113 H11C 109.3 . . ?
C114 C113 H11C 109.3 . . ?
N112 C113 H11D 109.3 . . ?
C114 C113 H11D 109.3 . . ?
H11C C113 H11D 108 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
H11E C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C116 C115 N112 111.6(9) . . ?
C116 C115 H11H 109.3 . . ?
N112 C115 H11H 109.3 . . ?
C116 C115 H11I 109.3 . . ?
N112 C115 H11I 109.3 . . ?
H11H C115 H11I 108 . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C16 C11 C12 121.2(7) . . ?
C16 C11 O11 120.4(7) . . ?
C12 C11 O11 118.4(7) . . ?
C13 C12 C11 117.6(8) . . ?
C13 C12 C2 119.3(8) . . ?
C11 C12 C2 122.9(7) . . ?
C12 C13 C14 123.3(8) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 116.1(8) . . ?
C15 C14 C141 120.7(8) . . ?
C13 C14 C141 123.2(8) . . ?
C142 C141 C143 107.8(9) . . ?
C142 C141 C14 111.9(8) . . ?
C143 C141 C14 110.7(7) . . ?
C142 C141 C144 110.5(9) . . ?
C143 C141 C144 109.5(9) . . ?
C14 C141 C144 106.5(7) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 122.7(8) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C11 118.9(8) . . ?
C15 C16 C1 119.2(8) . . ?
C11 C16 C1 121.9(7) . . ?
C16 C1 C42 112.1(8) . . ?
C16 C1 H1A 109.2 . . ?
C42 C1 H1A 109.2 . . ?
C16 C1 H1B 109.2 . . ?
C42 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C21 O21 C211 110.6(7) . . ?
C21 O21 Tb1 135.9(5) . . ?
C211 O21 Tb1 113.5(5) . . ?
O21 C211 C212 109.8(7) . . ?
O21 C211 H21A 109.7 . . ?
C212 C211 H21A 109.7 . . ?
O21 C211 H21B 109.7 . . ?
C212 C211 H21B 109.7 . . ?
H21A C211 H21B 108.2 . . ?
O212 C212 N212 122.5(8) . . ?
O212 C212 C211 118.8(7) . . ?
N212 C212 C211 118.7(8) . . ?
C212 O212 Tb1 123.7(5) . . ?
C212 N212 C213 120.6(8) . . ?
C212 N212 C215 122.8(8) . . ?
C213 N212 C215 116.5(7) . . ?
N212 C213 C214 111.4(7) . . ?
N212 C213 H21C 109.4 . . ?
C214 C213 H21C 109.4 . . ?
N212 C213 H21D 109.4 . . ?
C214 C213 H21D 109.4 . . ?
H21C C213 H21D 108 . . ?
C213 C214 H21E 109.5 . . ?
C213 C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C213 C214 H21G 109.5 . . ?
H21E C214 H21G 109.5 . . ?
H21F C214 H21G 109.5 . . ?
N212 C215 C216 112.0(7) . . ?
N212 C215 H21H 109.2 . . ?
C216 C215 H21H 109.2 . . ?
N212 C215 H21I 109.2 . . ?
C216 C215 H21I 109.2 . . ?
H21H C215 H21I 107.9 . . ?
C215 C216 H21J 109.5 . . ?
C215 C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
C215 C216 H21L 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
C22 C21 O21 120.4(7) . . ?
C22 C21 C26 122.2(8) . . ?
O21 C21 C26 117.2(8) . . ?
C21 C22 C23 117.9(8) . . ?
C21 C22 C3 122.4(7) . . ?
C23 C22 C3 119.5(8) . . ?
C22 C23 C24 122.6(8) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 116.3(8) . . ?
C25 C24 C241 124.0(8) . . ?
C23 C24 C241 119.6(8) . . ?
C242 C241 C244 112.1(10) . . ?
C242 C241 C24 109.0(8) . . ?
C244 C241 C24 110.9(8) . . ?
C242 C241 C243 110.7(10) . . ?
C244 C241 C243 105.3(8) . . ?
C24 C241 C243 108.9(8) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C24 C25 C26 124.9(8) . . ?
C24 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
C25 C26 C21 116.0(8) . . ?
C25 C26 C2 121.5(8) . . ?
C21 C26 C2 122.5(8) . . ?
C26 C2 C12 108.2(7) . . ?
C26 C2 H2A 110.1 . . ?
C12 C2 H2A 110.1 . . ?
C26 C2 H2B 110.1 . . ?
C12 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C31 O31 C311 113.2(6) . . ?
C31 O31 Tb1 130.1(4) . . ?
C311 O31 Tb1 116.6(4) . . ?
O31 C311 C312 108.1(6) . . ?
O31 C311 H31A 110.1 . . ?
C312 C311 H31A 110.1 . . ?
O31 C311 H31B 110.1 . . ?
C312 C311 H31B 110.1 . . ?
H31A C311 H31B 108.4 . . ?
O312 C312 N312 120.7(8) . . ?
O312 C312 C311 118.9(7) . . ?
N312 C312 C311 120.4(7) . . ?
C312 O312 Tb1 122.3(5) . . ?
C312 N312 C315 122.2(7) . . ?
C312 N312 C313 119.5(7) . . ?
C315 N312 C313 118.3(6) . . ?
N312 C313 C314 109.8(8) . . ?
N312 C313 H31C 109.7 . . ?
C314 C313 H31C 109.7 . . ?
N312 C313 H31D 109.7 . . ?
C314 C313 H31D 109.7 . . ?
H31C C313 H31D 108.2 . . ?
C313 C314 H31E 109.5 . . ?
C313 C314 H31F 109.5 . . ?
H31E C314 H31F 109.5 . . ?
C313 C314 H31G 109.5 . . ?
H31E C314 H31G 109.5 . . ?
H31F C314 H31G 109.5 . . ?
N312 C315 C316 110.8(8) . . ?
N312 C315 H31H 109.5 . . ?
C316 C315 H31H 109.5 . . ?
N312 C315 H31I 109.5 . . ?
C316 C315 H31I 109.5 . . ?
H31H C315 H31I 108.1 . . ?
C315 C316 H31J 109.5 . . ?
C315 C316 H31K 109.5 . . ?
H31J C316 H31K 109.5 . . ?
C315 C316 H31L 109.5 . . ?
H31J C316 H31L 109.5 . . ?
H31K C316 H31L 109.5 . . ?
O31 C31 C32 119.7(8) . . ?
O31 C31 C36 119.0(8) . . ?
C32 C31 C36 121.3(8) . . ?
C31 C32 C33 117.9(8) . . ?
C31 C32 C4 123.1(8) . . ?
C33 C32 C4 118.8(8) . . ?
C34 C33 C32 122.3(8) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.3(8) . . ?
C33 C34 C341 122.4(8) . . ?
C35 C34 C341 120.3(8) . . ?
C342 C341 C343 109.0(9) . . ?
C342 C341 C34 109.9(7) . . ?
C343 C341 C34 110.3(8) . . ?
C342 C341 C344 108.0(9) . . ?
C343 C341 C344 107.8(8) . . ?
C34 C341 C344 111.8(9) . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C36 C35 C34 122.4(9) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 118.7(8) . . ?
C35 C36 C3 119.8(8) . . ?
C31 C36 C3 121.3(8) . . ?
C22 C3 C36 109.8(6) . . ?
C22 C3 H3A 109.7 . . ?
C36 C3 H3A 109.7 . . ?
C22 C3 H3B 109.7 . . ?
C36 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C41 O41 Tb1 173.0(6) . . ?
C412 C411 C416 131(2) . . ?
C412 C411 C413 111.5(11) . . ?
C416 C411 C413 50(2) . . ?
C412 C411 C44 114.6(9) . . ?
C416 C411 C44 114(2) . . ?
C413 C411 C44 111.6(9) . . ?
C412 C411 C415 51(2) . . ?
C416 C411 C415 112(3) . . ?
C413 C411 C415 67(2) . . ?
C44 C411 C415 110(3) . . ?
C412 C411 C417 52(2) . . ?
C416 C411 C417 110(3) . . ?
C413 C411 C417 142(2) . . ?
C44 C411 C417 106(2) . . ?
C415 C411 C417 103(3) . . ?
C412 C411 C414 107.7(10) . . ?
C416 C411 C414 55(2) . . ?
C413 C411 C414 103.9(11) . . ?
C44 C411 C414 106.7(9) . . ?
C415 C411 C414 142(3) . . ?
C417 C411 C414 60(2) . . ?
C411 C412 H41A 109.5 . . ?
C411 C412 H41B 109.5 . . ?
C411 C412 H41C 109.5 . . ?
C411 C413 H41D 109.5 . . ?
C411 C413 H41E 109.5 . . ?
C411 C413 H41F 109.5 . . ?
C411 C414 H41G 109.5 . . ?
C411 C414 H41H 109.5 . . ?
C411 C414 H41I 109.5 . . ?
C411 C415 H41J 109.5 . . ?
C411 C415 H41K 109.5 . . ?
H41J C415 H41K 109.5 . . ?
C411 C415 H41L 109.5 . . ?
H41J C415 H41L 109.5 . . ?
H41K C415 H41L 109.5 . . ?
C411 C416 H41M 109.5 . . ?
C411 C416 H41N 109.5 . . ?
H41M C416 H41N 109.5 . . ?
C411 C416 H41O 109.5 . . ?
H41M C416 H41O 109.5 . . ?
H41N C416 H41O 109.5 . . ?
C411 C417 H41P 109.5 . . ?
C411 C417 H41Q 109.5 . . ?
H41P C417 H41Q 109.5 . . ?
C411 C417 H41R 109.5 . . ?
H41P C417 H41R 109.5 . . ?
H41Q C417 H41R 109.5 . . ?
O41 C41 C42 120.0(7) . . ?
O41 C41 C46 120.8(7) . . ?
C42 C41 C46 119.2(8) . . ?
C43 C42 C41 119.5(8) . . ?
C43 C42 C1 121.9(8) . . ?
C41 C42 C1 118.6(8) . . ?
C44 C43 C42 122.4(8) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C45 116.8(8) . . ?
C43 C44 C411 122.0(8) . . ?
C45 C44 C411 121.2(8) . . ?
C46 C45 C44 121.8(9) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C41 120.0(8) . . ?
C45 C46 C4 121.1(8) . . ?
C41 C46 C4 118.6(8) . . ?
C32 C4 C46 111.8(7) . . ?
C32 C4 H4A 109.3 . . ?
C46 C4 H4A 109.3 . . ?
C32 C4 H4B 109.3 . . ?
C46 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
O53 Cl5 O51 109.1(7) . . ?
O53 Cl5 O52 109.6(7) . . ?
O51 Cl5 O52 111.4(8) . . ?
O53 Cl5 O54 109.8(6) . . ?
O51 Cl5 O54 107.0(6) . . ?
O52 Cl5 O54 109.8(6) . . ?
O62 Cl6 O63 110.3(5) . . ?
O62 Cl6 O64 110.3(4) . . ?
O63 Cl6 O64 111.4(5) . . ?
O62 Cl6 O61 109.4(6) . . ?
O63 Cl6 O61 107.5(5) . . ?
O64 Cl6 O61 107.9(5) . . ?
S1 C101 H10A 109.5 . . ?
S1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
S1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
S1 C102 H10D 109.5 . . ?
S1 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
S1 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O1 S1 C102 103.6(4) . . ?
O1 S1 C101 104.8(5) . . ?
C102 S1 C101 98.9(7) . . ?
S1 O1 Tb1 134.1(3) . . ?
C201 O201 H201 109.5 . . ?
O201 C201 C202 126.8(11) . . ?
O201 C201 H20A 105.6 . . ?
C202 C201 H20A 105.6 . . ?
O201 C201 H20B 105.6 . . ?
C202 C201 H20B 105.6 . . ?
H20A C201 H20B 106.1 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C301 O301 H301 109.5 . . ?
O301 C301 C302 105.1(15) . . ?
O301 C301 H30A 110.7 . . ?
C302 C301 H30A 110.7 . . ?
O301 C301 H30B 110.7 . . ?
C302 C301 H30B 110.7 . . ?
H30A C301 H30B 108.8 . . ?
O401 C401 C402 112(2) . . ?
O401 C401 H40A 109.2 . . ?
C402 C401 H40A 109.2 . . ?
O401 C401 H40B 109.2 . . ?
C402 C401 H40B 109.2 . . ?
H40A C401 H40B 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O301 H301 O51 0.84 2.56 3.08(2) 121.8 .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 1.000 0.000 13 1 ' '
2 0.393 -0.024 0.792 45 7 ' '
3 0.607 0.024 0.208 45 7 ' '
_platon_squeeze_details          
;
;

#===END