#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001895.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001895
loop_
_publ_author_name
'Petit, Sarah'
'Baril-Robert, François'
'Pilet, Guillaume'
'Reber, Christian'
'Luneau, Dominique'
_publ_section_title
;
 Luminescence spectroscopy of europium(III) and terbium(III) penta-,
 octa- and nonanuclear clusters with β-diketonate ligands
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6809
_journal_page_last               6815
_journal_paper_doi               10.1039/b822883c
_journal_year                    2009
_chemical_formula_moiety         'C80 H123 O43 Tb9'
_chemical_formula_sum            'C80 H123 O43 Tb9'
_chemical_formula_weight         3203.16
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-02-13
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.0990(7)
_cell_length_b                   19.0990(7)
_cell_length_c                   15.5210(6)
_cell_measurement_reflns_used    5768
_cell_measurement_temperature    290
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     5661.6(4)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11364
_diffrn_reflns_theta_full        27.044
_diffrn_reflns_theta_max         27.881
_diffrn_reflns_theta_min         1.691
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.617
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       plate
_exptl_crystal_F_000             2929
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0698
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000493
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.454 0.306 0.229
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1087
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0523
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3372
_reflns_number_total             6685
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b822883c.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_database_code               7001895
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Tb1 Tb 0.2500 0.2500 -0.13969(6) 0.0426 1.0000 Uani S T . . . .
Tb2 Tb 0.35066(3) 0.33820(3) -0.31541(3) 0.0474 1.0000 Uani . . . . . .
Tb3 Tb 0.38493(3) 0.24524(3) 0.03424(3) 0.0450 1.0000 Uani . . . . . .
O1 O 0.2500 0.2500 0.0525(8) 0.0378 1.0000 Uani S T . . . .
O2 O 0.2500 0.2500 -0.3322(8) 0.0539 1.0000 Uani S T . . . .
O3 O 0.3253(3) 0.1701(4) -0.0573(4) 0.0439 1.0000 Uani . . . . . .
O4 O 0.3580(3) 0.2442(4) -0.2225(4) 0.0443 1.0000 Uani . . . . . .
O10 O 0.3739(4) 0.2436(4) -0.4137(4) 0.0512 1.0000 Uani . . . . . .
C11 C 0.4222(8) 0.2382(7) -0.4757(7) 0.0632 1.0000 Uani . . . . . .
C12 C 0.4831(7) 0.2727(8) -0.4782(7) 0.0732 1.0000 Uani . . . . . .
C13 C 0.5069(8) 0.3134(7) -0.4116(8) 0.0701 1.0000 Uani . . . . . .
O14 O 0.4702(4) 0.3339(5) -0.3475(6) 0.0718 1.0000 Uani . . . . . .
C15 C 0.4009(8) 0.1853(7) -0.5459(8) 0.0764 1.0000 Uani . . . . . .
C16 C 0.5841(8) 0.3362(11) -0.4095(10) 0.0991 1.0000 Uani . . . . . .
O17 O 0.3787(5) 0.4491(4) -0.3577(5) 0.0699 1.0000 Uani . . . . . .
C18 C 0.4179(8) 0.4977(8) -0.3270(9) 0.0765 1.0000 Uani . . . . . .
C19 C 0.4447(7) 0.4975(7) -0.2464(8) 0.0654 1.0000 Uani . . . . . .
C20 C 0.4327(6) 0.4491(6) -0.1818(7) 0.0555 1.0000 Uani . . . . . .
O21 O 0.3988(4) 0.3930(4) -0.1935(4) 0.0570 1.0000 Uani . . . . . .
C22 C 0.4326(11) 0.5559(9) -0.3916(12) 0.1104 1.0000 Uani . . . . . .
C23 C 0.4579(7) 0.4618(7) -0.0914(8) 0.0690 1.0000 Uani . . . . . .
O24 O 0.4578(4) 0.2441(4) -0.0873(4) 0.0543 1.0000 Uani . . . . . .
C25 C 0.5225(6) 0.2574(6) -0.0994(7) 0.0543 1.0000 Uani . . . . . .
C26 C 0.5648(5) 0.2854(6) -0.0359(8) 0.0604 1.0000 Uani . . . . . .
C27 C 0.5451(7) 0.3114(7) 0.0430(8) 0.0640 1.0000 Uani . . . . . .
O28 O 0.4810(4) 0.3147(4) 0.0684(5) 0.0661 1.0000 Uani . . . . . .
C29 C 0.5513(6) 0.2405(8) -0.1873(8) 0.0673 1.0000 Uani . . . . . .
C30 C 0.5990(7) 0.3420(9) 0.1025(10) 0.0904 1.0000 Uani . . . . . .
O31 O 0.4731(4) 0.1699(5) 0.0832(5) 0.0678 1.0000 Uani . . . . . .
C32 C 0.4855(7) 0.1423(7) 0.1566(9) 0.0673 1.0000 Uani . . . . . .
C33 C 0.4326(7) 0.1214(7) 0.2139(7) 0.0614 1.0000 Uani . . . . . .
C34 C 0.3635(8) 0.1268(6) 0.1992(6) 0.0631 1.0000 Uani . . . . . .
O35 O 0.3348(4) 0.1590(4) 0.1332(4) 0.0512 1.0000 Uani . . . . . .
C36 C 0.5625(8) 0.1315(9) 0.1801(10) 0.0872 1.0000 Uani . . . . . .
C37 C 0.3113(7) 0.0971(8) 0.2606(8) 0.0762 1.0000 Uani . . . . . .
O40 O 0.2500 0.7500 0.0000 0.1764 1.0000 Uani S T . . . .
H371 H 0.2617 0.1055 0.2414 0.0747 1.0000 Uiso . . . . . .
H372 H 0.3169 0.1198 0.3195 0.0747 1.0000 Uiso . . . . . .
H373 H 0.3189 0.0458 0.2672 0.0747 1.0000 Uiso . . . . . .
H361 H 0.5899 0.1495 0.1280 0.0832 1.0000 Uiso . . . . . .
H362 H 0.5716 0.1583 0.2301 0.0832 1.0000 Uiso . . . . . .
H363 H 0.5685 0.0812 0.1853 0.0832 1.0000 Uiso . . . . . .
H331 H 0.4483 0.1034 0.2702 0.0534 1.0000 Uiso . . . . . .
H291 H 0.5104 0.2205 -0.2228 0.0707 1.0000 Uiso . . . . . .
H292 H 0.5651 0.2855 -0.2132 0.0707 1.0000 Uiso . . . . . .
H293 H 0.5876 0.2075 -0.1812 0.0707 1.0000 Uiso . . . . . .
H301 H 0.5735 0.3587 0.1590 0.0936 1.0000 Uiso . . . . . .
H302 H 0.6193 0.3828 0.0754 0.0936 1.0000 Uiso . . . . . .
H303 H 0.6315 0.3057 0.1180 0.0936 1.0000 Uiso . . . . . .
H261 H 0.6150 0.2895 -0.0499 0.0622 1.0000 Uiso . . . . . .
H151 H 0.3525 0.1642 -0.5308 0.0871 1.0000 Uiso . . . . . .
H152 H 0.3968 0.2102 -0.6004 0.0871 1.0000 Uiso . . . . . .
H153 H 0.4351 0.1476 -0.5468 0.0871 1.0000 Uiso . . . . . .
H161 H 0.5892 0.3677 -0.3539 0.1028 1.0000 Uiso . . . . . .
H162 H 0.5903 0.3667 -0.4590 0.1028 1.0000 Uiso . . . . . .
H163 H 0.6112 0.2965 -0.4051 0.1028 1.0000 Uiso . . . . . .
H121 H 0.5102 0.2698 -0.5293 0.0716 1.0000 Uiso . . . . . .
H221 H 0.4071 0.5442 -0.4481 0.1278 1.0000 Uiso . . . . . .
H222 H 0.4829 0.5565 -0.4022 0.1278 1.0000 Uiso . . . . . .
H223 H 0.4142 0.5987 -0.3676 0.1278 1.0000 Uiso . . . . . .
H231 H 0.4444 0.4214 -0.0530 0.0775 1.0000 Uiso . . . . . .
H232 H 0.5099 0.4664 -0.0912 0.0775 1.0000 Uiso . . . . . .
H233 H 0.4364 0.5054 -0.0683 0.0775 1.0000 Uiso . . . . . .
H191 H 0.4772 0.5370 -0.2315 0.0662 1.0000 Uiso . . . . . .
H3 H 0.2500 0.2500 -0.3908 0.0500 0.5000 Uiso . . . . . .
H8 H 0.3914 0.2408 -0.1835 0.0500 1.0000 Uiso . . . . . .
H12 H 0.2500 0.2500 0.1088 0.0500 0.5000 Uiso . . . . . .
H99 H 0.2301 0.7220 -0.0271 0.0500 0.5000 Uiso . . . . . .
H32 H 0.3581 0.1534 -0.1038 0.0527 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tb -0.1723 4.1537 25.8976 2.2426 18.2185 0.1961 14.3167 12.6648 2.9535 115.3620
3.5822 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 3_555 Tb1 . O3 5_555 74.27(13) yes
O3 3_555 Tb1 . O3 7_555 117.3(3) yes
O3 5_555 Tb1 . O3 7_555 74.27(13) yes
O3 3_555 Tb1 . O4 3_555 75.5(2) yes
O3 5_555 Tb1 . O4 3_555 77.0(2) yes
O3 7_555 Tb1 . O4 3_555 143.1(2) yes
O3 3_555 Tb1 . O4 5_555 140.8(2) yes
O3 5_555 Tb1 . O4 5_555 75.5(2) yes
O3 7_555 Tb1 . O4 5_555 77.0(2) yes
O4 3_555 Tb1 . O4 5_555 73.79(14) yes
O3 3_555 Tb1 . O4 7_555 143.1(2) yes
O3 5_555 Tb1 . O4 7_555 140.8(2) yes
O3 7_555 Tb1 . O4 7_555 75.5(2) yes
O4 3_555 Tb1 . O4 7_555 116.2(3) yes
O4 5_555 Tb1 . O4 7_555 73.78(14) yes
O3 3_555 Tb1 . O3 . 74.27(13) yes
O3 5_555 Tb1 . O3 . 117.3(3) yes
O3 7_555 Tb1 . O3 . 74.27(13) yes
O4 3_555 Tb1 . O3 . 140.8(2) yes
O4 5_555 Tb1 . O3 . 143.1(2) yes
O3 3_555 Tb1 . O4 . 77.0(2) yes
O3 5_555 Tb1 . O4 . 143.1(2) yes
O3 7_555 Tb1 . O4 . 140.8(2) yes
O4 3_555 Tb1 . O4 . 73.79(14) yes
O4 5_555 Tb1 . O4 . 116.2(3) yes
O4 7_555 Tb1 . O3 . 77.0(2) yes
O4 7_555 Tb1 . O4 . 73.78(14) yes
O3 . Tb1 . O4 . 75.5(2) yes
O10 3_555 Tb2 . O4 3_555 76.8(2) yes
O10 3_555 Tb2 . O2 . 64.6(2) yes
O4 3_555 Tb2 . O2 . 65.8(3) yes
O10 3_555 Tb2 . O4 . 130.5(2) yes
O4 3_555 Tb2 . O4 . 77.8(3) yes
O2 . Tb2 . O4 . 66.4(3) yes
O10 3_555 Tb2 . O10 . 87.1(3) yes
O4 3_555 Tb2 . O10 . 130.8(2) yes
O2 . Tb2 . O10 . 65.2(3) yes
O4 . Tb2 . O10 . 78.5(2) yes
O10 3_555 Tb2 . O14 . 126.3(3) yes
O4 3_555 Tb2 . O14 . 153.0(3) yes
O2 . Tb2 . O14 . 133.3(3) yes
O4 . Tb2 . O14 . 92.7(3) yes
O10 . Tb2 . O14 . 70.0(3) yes
O10 3_555 Tb2 . O17 . 74.6(3) yes
O4 3_555 Tb2 . O17 . 102.0(3) yes
O2 . Tb2 . O17 . 139.0(3) yes
O4 . Tb2 . O17 . 152.7(3) yes
O10 . Tb2 . O17 . 118.1(3) yes
O10 3_555 Tb2 . O21 . 131.5(3) yes
O4 3_555 Tb2 . O21 . 74.6(2) yes
O2 . Tb2 . O21 . 131.8(3) yes
O4 . Tb2 . O21 . 79.6(3) yes
O10 . Tb2 . O21 . 140.6(3) yes
O14 . Tb2 . O17 . 75.0(3) yes
O14 . Tb2 . O21 . 78.8(3) yes
O17 . Tb2 . O21 . 74.1(3) yes
O35 3_555 Tb3 . O3 3_555 76.7(2) yes
O35 3_555 Tb3 . O1 . 64.3(2) yes
O3 3_555 Tb3 . O1 . 66.2(3) yes
O35 3_555 Tb3 . O3 . 130.5(2) yes
O3 3_555 Tb3 . O3 . 79.1(3) yes
O1 . Tb3 . O3 . 66.5(3) yes
O35 3_555 Tb3 . O24 . 135.6(3) yes
O3 3_555 Tb3 . O24 . 77.5(2) yes
O1 . Tb3 . O24 . 132.7(3) yes
O3 . Tb3 . O24 . 78.0(2) yes
O35 3_555 Tb3 . O28 . 74.2(3) yes
O3 3_555 Tb3 . O28 . 96.9(3) yes
O1 . Tb3 . O28 . 137.6(3) yes
O3 . Tb3 . O28 . 151.7(3) yes
O24 . Tb3 . O28 . 73.8(3) yes
O35 3_555 Tb3 . O31 . 118.2(3) yes
O3 3_555 Tb3 . O31 . 157.3(3) yes
O1 . Tb3 . O31 . 134.5(3) yes
O3 . Tb3 . O31 . 99.9(3) yes
O24 . Tb3 . O31 . 80.1(3) yes
O35 3_555 Tb3 . O35 . 86.7(3) yes
O3 3_555 Tb3 . O35 . 130.2(2) yes
O1 . Tb3 . O35 . 64.3(2) yes
O3 . Tb3 . O35 . 77.0(2) yes
O24 . Tb3 . O35 . 137.0(3) yes
O28 . Tb3 . O31 . 73.1(3) yes
O28 . Tb3 . O35 . 123.3(3) yes
O31 . Tb3 . O35 . 70.4(3) yes
Tb3 5_555 O1 . Tb3 . 167.5(6) yes
Tb3 5_555 O1 . Tb3 3_555 89.32(6) yes
Tb3 . O1 . Tb3 3_555 89.32(6) yes
Tb3 5_555 O1 . Tb3 7_555 89.32(6) yes
Tb3 . O1 . Tb3 7_555 89.32(6) yes
Tb3 3_555 O1 . Tb3 7_555 167.5(6) yes
Tb3 5_555 O1 . H12 . 96.3 no
Tb3 . O1 . H12 . 96.3 no
Tb3 3_555 O1 . H12 . 96.3 no
Tb3 7_555 O1 . H12 . 96.3 no
Tb2 5_555 O2 . Tb2 . 168.3(6) yes
Tb2 5_555 O2 . Tb2 3_555 89.41(6) yes
Tb2 . O2 . Tb2 3_555 89.41(6) yes
Tb2 5_555 O2 . Tb2 7_555 89.41(6) yes
Tb2 . O2 . Tb2 7_555 89.41(6) yes
Tb2 3_555 O2 . Tb2 7_555 168.3(6) yes
Tb2 5_555 O2 . H3 . 95.8 no
Tb2 . O2 . H3 . 95.8 no
Tb2 3_555 O2 . H3 . 95.8 no
Tb2 7_555 O2 . H3 . 95.8 no
Tb1 . O3 . Tb3 7_555 102.3(2) yes
Tb1 . O3 . Tb3 . 102.8(3) yes
Tb3 7_555 O3 . Tb3 . 103.1(2) yes
Tb1 . O3 . H32 . 100.8 no
Tb3 7_555 O3 . H32 . 134.4 no
Tb3 . O3 . H32 . 109.3 no
Tb1 . O4 . Tb2 7_555 102.9(3) yes
Tb1 . O4 . Tb2 . 104.1(3) yes
Tb2 7_555 O4 . Tb2 . 102.0(2) yes
Tb1 . O4 . H8 . 104.6 no
Tb2 7_555 O4 . H8 . 118.8 no
Tb2 . O4 . H8 . 122.1 no
Tb2 7_555 O10 . Tb2 . 96.0(2) yes
Tb2 7_555 O10 . C11 . 125.6(7) yes
Tb2 . O10 . C11 . 129.9(7) yes
O10 . C11 . C12 . 125.7(11) yes
O10 . C11 . C15 . 112.2(11) yes
C12 . C11 . C15 . 122.1(11) yes
C11 . C12 . C13 . 123.1(11) yes
C11 . C12 . H121 . 118.0 no
C13 . C12 . H121 . 118.9 no
C12 . C13 . O14 . 125.4(13) yes
C12 . C13 . C16 . 119.7(13) yes
O14 . C13 . C16 . 114.9(13) yes
C13 . O14 . Tb2 . 135.4(9) yes
C11 . C15 . H151 . 109.2 no
C11 . C15 . H152 . 108.4 no
H151 . C15 . H152 . 108.4 no
C11 . C15 . H153 . 108.5 no
H151 . C15 . H153 . 108.4 no
H152 . C15 . H153 . 113.8 no
C13 . C16 . H161 . 105.5 no
C13 . C16 . H162 . 105.6 no
H161 . C16 . H162 . 107.2 no
C13 . C16 . H163 . 107.9 no
H161 . C16 . H163 . 110.8 no
H162 . C16 . H163 . 119.0 no
Tb2 . O17 . C18 . 134.5(8) yes
O17 . C18 . C19 . 124.2(12) yes
O17 . C18 . C22 . 113.0(12) yes
C19 . C18 . C22 . 122.8(13) yes
C18 . C19 . C20 . 127.6(12) yes
C18 . C19 . H191 . 116.5 no
C20 . C19 . H191 . 115.9 no
C19 . C20 . O21 . 123.1(10) yes
C19 . C20 . C23 . 121.0(11) yes
O21 . C20 . C23 . 115.8(10) yes
Tb2 . O21 . C20 . 133.9(7) yes
C18 . C22 . H221 . 108.4 no
C18 . C22 . H222 . 107.5 no
H221 . C22 . H222 . 109.0 no
C18 . C22 . H223 . 107.4 no
H221 . C22 . H223 . 110.0 no
H222 . C22 . H223 . 114.5 no
C20 . C23 . H231 . 110.2 no
C20 . C23 . H232 . 109.6 no
H231 . C23 . H232 . 108.8 no
C20 . C23 . H233 . 109.8 no
H231 . C23 . H233 . 108.8 no
H232 . C23 . H233 . 109.7 no
Tb3 . O24 . C25 . 133.7(7) yes
O24 . C25 . C26 . 122.6(10) yes
O24 . C25 . C29 . 116.3(10) yes
C26 . C25 . C29 . 121.1(10) yes
C25 . C26 . C27 . 128.0(10) yes
C25 . C26 . H261 . 116.2 no
C27 . C26 . H261 . 115.8 no
C26 . C27 . O28 . 123.5(10) yes
C26 . C27 . C30 . 120.1(12) yes
O28 . C27 . C30 . 116.3(11) yes
C27 . O28 . Tb3 . 130.7(7) yes
C25 . C29 . H291 . 106.8 no
C25 . C29 . H292 . 106.2 no
H291 . C29 . H292 . 107.9 no
C25 . C29 . H293 . 108.7 no
H291 . C29 . H293 . 111.5 no
H292 . C29 . H293 . 115.4 no
C27 . C30 . H301 . 108.3 no
C27 . C30 . H302 . 108.8 no
H301 . C30 . H302 . 107.7 no
C27 . C30 . H303 . 108.4 no
H301 . C30 . H303 . 107.9 no
H302 . C30 . H303 . 115.5 no
Tb3 . O31 . C32 . 132.5(8) yes
O31 . C32 . C33 . 123.3(11) yes
O31 . C32 . C36 . 116.5(12) yes
C33 . C32 . C36 . 120.2(11) yes
C32 . C33 . C34 . 125.3(11) yes
C32 . C33 . H331 . 116.1 no
C34 . C33 . H331 . 118.6 no
C33 . C34 . O35 . 125.3(11) yes
C33 . C34 . C37 . 121.2(11) yes
O35 . C34 . C37 . 113.5(12) yes
Tb3 7_555 O35 . Tb3 . 96.3(2) yes
Tb3 7_555 O35 . C34 . 128.3(7) yes
Tb3 . O35 . C34 . 129.9(7) yes
C32 . C36 . H361 . 104.9 no
C32 . C36 . H362 . 107.4 no
H361 . C36 . H362 . 111.9 no
C32 . C36 . H363 . 105.6 no
H361 . C36 . H363 . 109.7 no
H362 . C36 . H363 . 116.6 no
C34 . C37 . H371 . 112.2 no
C34 . C37 . H372 . 110.0 no
H371 . C37 . H372 . 107.2 no
C34 . C37 . H373 . 110.1 no
H371 . C37 . H373 . 108.9 no
H372 . C37 . H373 . 108.2 no
H99 5_655 O40 . H99 8_646 121.5 no
H99 5_655 O40 . H99 4_566 121.5 no
H99 8_646 O40 . H99 4_566 87.4 no
H99 5_655 O40 . H99 . 87.4 no
H99 8_646 O40 . H99 . 121.5 no
H99 4_566 O40 . H99 . 121.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 . O3 3_555 2.456(7) yes
Tb1 . O3 5_555 2.456(7) yes
Tb1 . O3 7_555 2.456(7) yes
Tb1 . O4 3_555 2.433(6) yes
Tb1 . O4 5_555 2.433(6) yes
Tb1 . O4 7_555 2.433(6) yes
Tb1 . O3 . 2.456(7) yes
Tb1 . O4 . 2.433(6) yes
Tb2 . O10 3_555 2.456(7) yes
Tb2 . O4 3_555 2.346(7) yes
Tb2 . O2 . 2.5694(14) yes
Tb2 . O4 . 2.306(6) yes
Tb2 . O10 . 2.407(7) yes
Tb2 . O14 . 2.338(8) yes
Tb2 . O17 . 2.281(8) yes
Tb2 . O21 . 2.349(7) yes
Tb3 . O35 3_555 2.447(7) yes
Tb3 . O3 3_555 2.338(6) yes
Tb3 . O1 . 2.5941(15) yes
Tb3 . O3 . 2.318(6) yes
Tb3 . O24 . 2.344(7) yes
Tb3 . O28 . 2.325(8) yes
Tb3 . O31 . 2.342(8) yes
Tb3 . O35 . 2.447(7) yes
O1 . H12 . 0.875 no
O2 . H3 . 0.909 no
O3 . H32 . 1.007 no
O4 . H8 . 0.883 no
O10 . C11 . 1.336(14) yes
C11 . C12 . 1.338(19) yes
C11 . C15 . 1.540(18) yes
C12 . C13 . 1.370(19) yes
C12 . H121 . 0.949 no
C13 . O14 . 1.279(15) yes
C13 . C16 . 1.54(2) yes
C15 . H151 . 1.036 no
C15 . H152 . 0.974 no
C15 . H153 . 0.971 no
C16 . H161 . 1.057 no
C16 . H162 . 0.971 no
C16 . H163 . 0.921 no
O17 . C18 . 1.285(16) yes
C18 . C19 . 1.352(17) yes
C18 . C22 . 1.52(2) yes
C19 . C20 . 1.384(16) yes
C19 . H191 . 1.004 no
C20 . O21 . 1.265(13) yes
C20 . C23 . 1.503(16) yes
C22 . H221 . 1.027 no
C22 . H222 . 0.974 no
C22 . H223 . 0.964 no
C23 . H231 . 1.007 no
C23 . H232 . 0.997 no
C23 . H233 . 0.996 no
O24 . C25 . 1.277(12) yes
C25 . C26 . 1.382(16) yes
C25 . C29 . 1.506(16) yes
C26 . C27 . 1.373(17) yes
C26 . H261 . 0.985 no
C27 . O28 . 1.289(15) yes
C27 . C30 . 1.502(17) yes
C29 . H291 . 1.029 no
C29 . H292 . 0.985 no
C29 . H293 . 0.942 no
C30 . H301 . 1.053 no
C30 . H302 . 0.966 no
C30 . H303 . 0.961 no
O31 . C32 . 1.278(14) yes
C32 . C33 . 1.405(18) yes
C32 . C36 . 1.528(19) yes
C33 . C34 . 1.343(18) yes
C33 . H331 . 0.986 no
C34 . O35 . 1.314(13) yes
C34 . C37 . 1.491(17) yes
C36 . H361 . 1.024 no
C36 . H362 . 0.946 no
C36 . H363 . 0.969 no
C37 . H371 . 1.008 no
C37 . H372 . 1.018 no
C37 . H373 . 0.994 no
O40 . H99 5_655 0.791 no
O40 . H99 8_646 0.791 no
O40 . H99 4_566 0.791 no
O40 . H99 . 0.791 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O4 . H8 . O24 . 171.4 0.883 1.959 2.834 yes
O3 . H32 . O21 7_555 160.1 1.007 1.838 2.805 yes
