#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:25:15 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177875 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038321.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_7038321
loop_
_publ_author_name
'Tong, Yue'
'Han, Xiao'
'Huang, Chao'
'Shao, Zhichao'
'Guo, Li'an'
'Wang, Yazhen'
'Ding, Jie'
'Hou, Hongwei'
_publ_section_title
;
 Reversible metal-induced emission and chromaticity switching in
 isostructural Ln-MOFs.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3702
_journal_page_last               3705
_journal_paper_doi               10.1039/c6dt00067c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.5(C160 H116.67 N8 O40 Tb6)'
_chemical_formula_sum            'C80 H58 N5 O20 Tb3'
_chemical_formula_weight         1886.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-27 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3571(2)
_cell_length_b                   15.1847(2)
_cell_length_c                   18.2750(3)
_cell_measurement_reflns_used    7611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6160
_cell_measurement_theta_min      4.4680
_cell_volume                     3602.18(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16281
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.478
_diffrn_reflns_theta_min         3.830
_exptl_absorpt_coefficient_mu    14.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.343
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1180P)²+31.3660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6586
_reflns_number_total             7379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00067c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038321.cif.
;
_cod_database_code               7038321
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C7B-C6B = C7B-C2
 1.39 with sigma of 0.01
 Tb2B-O3B
 2.3 with sigma of 0.01
 C2AA-H1Ab
 0.93 with sigma of 0.01
 C23-H23a
 0.93 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(Tb2A) \\sim Ueq, Uanis(Tb2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7A) \\sim Ueq, Uanis(O7B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5A) \\sim Ueq, Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2A) \\sim Ueq, Uanis(O2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C7B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5A) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22A) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C21B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C20B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19A) \\sim Ueq, Uanis(C19B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18A) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2A) \\sim Ueq, Uanis(N2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15A) \\sim Ueq, Uanis(C15B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) = Uanis(O3B)
Uanis(O7A) = Uanis(O7B)
Uanis(O5A) = Uanis(O5B)
Uanis(Tb2A) = Uanis(Tb2B)
Uanis(O2A) = Uanis(O2B)
Uanis(O1A) = Uanis(O1B)
Uanis(C7A) = Uanis(C7B)
Uanis(C6A) = Uanis(C6B)
Uanis(C5A) = Uanis(C5B)
Uanis(C22A) = Uanis(C22B)
Uanis(C21A) = Uanis(C21B)
Uanis(C20A) = Uanis(C20B)
Uanis(C19A) = Uanis(C19B)
Uanis(C18A) = Uanis(C18B)
Uanis(C17A) = Uanis(C17B)
Uanis(N2A) = Uanis(N2B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(C13A) = Uanis(C13B)
5. Others
 Sof(H1Ab)=Sof(H23a)=Sof(O3B)=Sof(H3Ba)=Sof(H3Bb)=Sof(O1B)=Sof(O2B)=Sof(O5B)=
 Sof(O7B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C12B)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(N2B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=
 Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(Tb2B)=0.5*(1-FVAR(2))
 Sof(Tb2A)=0.5*FVAR(2)
 Sof(H2AA)=Sof(H3AA)=Sof(H23)=Sof(O3A)=Sof(H3Ab)=Sof(H3Ac)=Sof(O1A)=Sof(O2A)=
 Sof(O5A)=Sof(O7A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(N2A)=Sof(C17A)=Sof(H17A)=
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=FVAR(1)
 Fixed Sof: O4(0.5) H4(0.5)
6.a Riding coordinates:
 O3A(H3Ab,H3Ac), O3B(H3Ba,H3Bb), O4(H4)
6.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C2AA(H2AA), C3AA(H3AA), C9(H9), C10(H10), C23(H23), C24(H24),
 C25(H25), C26(H26), C29(H29), C30(H30), C33(H33), C35(H35), C36(H36), C37(H37),
  C5A(H5A), C7A(H7A), C13A(H13A), C15A(H15A), C17A(H17A), C19A(H19A),
 C22A(H22A), C5B(H5B), C7B(H7B), C13B(H13B), C15B(H15B), C17B(H17B), C19B(H19B),
  C22B(H22B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.66286(3) 0.03897(2) 0.03692(2) 0.01717(15) Uani 1 1 d . U . . .
O6 O 0.7538(5) 0.1384(5) -0.0182(4) 0.0546(16) Uani 1 1 d . U . . .
O8 O 0.5346(5) 0.1388(5) -0.0047(4) 0.0534(17) Uani 1 1 d . U . . .
O9 O 0.4359(5) 0.5231(4) 0.3755(3) 0.0406(14) Uani 1 1 d . U . . .
O10 O 0.6029(5) 0.4905(4) 0.4078(3) 0.0375(13) Uani 1 1 d . U . . .
N7 N 0.7147(4) 0.1708(4) 0.1298(4) 0.0260(11) Uani 1 1 d . U . . .
C1 C 0.4442(7) 0.1618(5) -0.0295(5) 0.0354(16) Uani 1 1 d . U . . .
C1AA C 0.5038(7) 0.3144(6) -0.0470(5) 0.0391(16) Uani 1 1 d . U . . .
H1AA H 0.5713 0.2946 -0.0306 0.047 Uiso 1 1 calc R . . . .
C2 C 0.4235(6) 0.2564(5) -0.0498(5) 0.0323(14) Uani 1 1 d D U . . .
C2AA C 0.4857(8) 0.4005(6) -0.0681(6) 0.0458(18) Uani 1 1 d D U . . .
H2AA H 0.5406 0.4361 -0.0728 0.055 Uiso 0.667(2) 1 calc R . P A 1
H1AB H 0.539(15) 0.362(16) -0.069(19) 0.055 Uiso 0.333(2) 1 d DR . P A 2
C3AA C 0.8294(8) 0.3962(8) -0.1619(7) 0.061(2) Uani 1 1 d . U . . .
H3AA H 0.8301 0.4361 -0.2003 0.073 Uiso 0.667(2) 1 calc R . P A 1
C8 C 0.8291(7) 0.2467(8) -0.0786(6) 0.0520(18) Uani 1 1 d . U . . .
C9 C 0.7387(7) 0.2833(7) -0.1137(6) 0.0499(19) Uani 1 1 d . U . . .
H9 H 0.6769 0.2581 -0.1095 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7390(8) 0.3590(8) -0.1562(7) 0.059(2) Uani 1 1 d . U . . .
H10 H 0.6769 0.3844 -0.1809 0.071 Uiso 1 1 calc R . . . .
C23 C 0.8425(7) -0.1414(7) 0.2426(7) 0.0489(18) Uani 1 1 d D U . . .
H23 H 0.7737 -0.1260 0.2247 0.059 Uiso 0.667(2) 1 calc R . P A 1
H23A H 0.784(14) -0.107(17) 0.240(19) 0.059 Uiso 0.333(2) 1 d DR . P A 2
C24 C 0.8743(7) -0.1960(8) 0.3031(7) 0.059(2) Uani 1 1 d . U . . .
H24 H 0.8270 -0.2147 0.3299 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6418(5) 0.2209(5) 0.1487(4) 0.0268(13) Uani 1 1 d . U . . .
H25 H 0.5737 0.2023 0.1339 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8123(6) 0.1971(5) 0.1517(5) 0.0318(15) Uani 1 1 d . U . . .
H26 H 0.8628 0.1624 0.1389 0.038 Uiso 1 1 calc R . . . .
C27 C 0.8429(6) 0.2737(5) 0.1930(5) 0.0343(15) Uani 1 1 d . U . . .
C28 C 0.9528(6) 0.3010(5) 0.2163(6) 0.0403(18) Uani 1 1 d . U . . .
C29 C 1.0228(7) 0.2755(7) 0.1744(7) 0.049(2) Uani 1 1 d . U . . .
H29 H 1.0017 0.2401 0.1320 0.059 Uiso 1 1 calc R . . . .
C30 C 0.7656(6) 0.3251(5) 0.2112(5) 0.0322(15) Uani 1 1 d . U . . .
H30 H 0.7827 0.3770 0.2382 0.039 Uiso 1 1 calc R . . . .
C31 C 0.6627(5) 0.2990(5) 0.1890(4) 0.0269(13) Uani 1 1 d . U . . .
C32 C 0.5778(5) 0.3522(5) 0.2054(4) 0.0263(13) Uani 1 1 d . U . . .
C33 C 0.5879(5) 0.3968(4) 0.2730(4) 0.0228(12) Uani 1 1 d . U . . .
H33 H 0.6503 0.3947 0.3086 0.027 Uiso 1 1 calc R . . . .
C34 C 0.5060(6) 0.4448(5) 0.2886(4) 0.0243(12) Uani 1 1 d . U . . .
C35 C 0.4131(6) 0.4484(5) 0.2347(5) 0.0297(14) Uani 1 1 d . U . . .
H35 H 0.3577 0.4791 0.2451 0.036 Uiso 1 1 calc R . . . .
C36 C 0.4019(6) 0.4065(6) 0.1654(5) 0.0387(17) Uani 1 1 d . U . . .
H36 H 0.3402 0.4105 0.1291 0.046 Uiso 1 1 calc R . . . .
C37 C 0.4839(6) 0.3588(6) 0.1511(5) 0.0352(16) Uani 1 1 d . U . . .
H37 H 0.4767 0.3308 0.1049 0.042 Uiso 1 1 calc R . . . .
C38 C 0.5165(6) 0.4892(5) 0.3632(4) 0.0286(13) Uani 1 1 d . U . . .
C39 C 0.8302(7) 0.1680(9) -0.0305(6) 0.0577(19) Uani 1 1 d . U . . .
O3A O 1.1206(11) 0.1041(10) 0.0979(9) 0.080(3) Uani 0.667(2) 1 d . U P A 1
H3AB H 1.1801 0.1056 0.0807 0.120 Uiso 0.667(2) 1 d R . P A 1
H3AC H 1.1405 0.0835 0.1466 0.120 Uiso 0.667(2) 1 d R . P A 1
Tb2A Tb 0.99203(11) 0.02135(10) 0.02314(9) 0.0219(3) Uani 0.3337(11) 1 d . U P
A 1
O1A O 0.7935(8) -0.0141(8) 0.1347(6) 0.0382(17) Uani 0.667(2) 1 d . U P A 1
O2A O 0.9503(7) -0.0050(7) 0.1345(6) 0.0465(14) Uani 0.667(2) 1 d . U P A 1
O5A O 0.9174(8) 0.1437(8) 0.0091(6) 0.0540(18) Uani 0.667(2) 1 d . U P A 1
O7A O 0.6401(9) -0.1121(10) 0.0360(9) 0.037(2) Uani 0.667(2) 1 d . U P A 1
C5A C 0.3966(12) 0.4326(10) -0.0813(9) 0.0426(18) Uani 0.667(2) 1 d . U P A 1
H5A H 0.3856 0.4882 -0.1029 0.051 Uiso 0.667(2) 1 calc R . P A 1
C6A C 0.3141(10) 0.3881(9) -0.0649(8) 0.0401(17) Uani 0.667(2) 1 d . U P A 1
C7A C 0.3261(10) 0.2946(9) -0.0554(9) 0.0381(18) Uani 0.667(2) 1 d . U P A 1
H7A H 0.2699 0.2596 -0.0530 0.046 Uiso 0.667(2) 1 calc R . P A 1
C12A C 0.9275(12) 0.3734(11) -0.1067(11) 0.053(2) Uani 0.667(2) 1 d . U P A 1
C13A C 0.9254(11) 0.2926(11) -0.0720(10) 0.0479(19) Uani 0.667(2) 1 d . U P A 1
H13A H 0.9863 0.2678 -0.0444 0.057 Uiso 0.667(2) 1 calc R . P A 1
C14A C 1.0286(11) 0.4251(10) -0.0892(9) 0.0463(16) Uani 0.667(2) 1 d . U P A 1
C15A C 1.0318(12) 0.5188(10) -0.0777(9) 0.050(2) Uani 0.667(2) 1 d . U P A 1
H15A H 0.9700 0.5491 -0.0825 0.060 Uiso 0.667(2) 1 calc R . P A 1
N2A N 1.1213(10) 0.5646(9) -0.0601(8) 0.0505(19) Uani 0.667(2) 1 d . U P A 1
C17A C 1.2060(12) 0.5222(10) -0.0558(9) 0.049(2) Uani 0.667(2) 1 d . U P A 1
H17A H 1.2668 0.5545 -0.0434 0.059 Uiso 0.667(2) 1 calc R . P A 1
C18A C 1.2149(11) 0.4302(10) -0.0684(8) 0.0441(18) Uani 0.667(2) 1 d . U P A 1
C19A C 1.1209(11) 0.3806(10) -0.0868(9) 0.0443(17) Uani 0.667(2) 1 d . U P A 1
H19A H 1.1213 0.3206 -0.0968 0.053 Uiso 0.667(2) 1 calc R . P A 1
C20A C 0.8801(10) -0.0410(9) 0.1577(9) 0.0393(15) Uani 0.667(2) 1 d . U P A 1
C21A C 0.9133(11) -0.1125(10) 0.2118(9) 0.0400(16) Uani 0.667(2) 1 d . U P A 1
C22A C 1.0146(11) -0.1400(10) 0.2293(8) 0.038(2) Uani 0.667(2) 1 d . U P A 1
H22A H 1.0605 -0.1171 0.2031 0.045 Uiso 0.667(2) 1 calc R . P A 1
O3B O 1.086(2) 0.1508(9) 0.0264(17) 0.080(3) Uani 0.333(2) 1 d D U P A 2
H3BA H 1.1173 0.1738 0.0683 0.120 Uiso 0.333(2) 1 d R . P A 2
H3BB H 1.0787 0.1895 -0.0087 0.120 Uiso 0.333(2) 1 d R . P A 2
Tb2B Tb 1.0341(3) 0.00856(19) 0.01423(18) 0.0219(3) Uani 0.1663(11) 1 d D U P A
2
O1B O 0.8112(17) -0.0092(17) 0.1120(13) 0.0382(17) Uani 0.333(2) 1 d . U P A 2
O2B O 0.9273(14) -0.0683(15) 0.0722(12) 0.0465(14) Uani 0.333(2) 1 d . U P A 2
O5B O 0.8834(16) 0.0829(15) -0.0710(13) 0.0540(18) Uani 0.333(2) 1 d . U P A 2
O7B O 0.614(2) -0.107(2) 0.044(2) 0.037(2) Uani 0.333(2) 1 d . U P A 2
C5B C 0.369(2) 0.424(2) -0.1122(19) 0.0426(18) Uani 0.333(2) 1 d . U P A 2
H5B H 0.3520 0.4790 -0.1334 0.051 Uiso 0.333(2) 1 calc R . P A 2
C6B C 0.299(2) 0.3623(13) -0.1171(16) 0.0401(17) Uani 0.333(2) 1 d D U P A 2
C7B C 0.3255(12) 0.2760(14) -0.0939(15) 0.0381(18) Uani 0.333(2) 1 d D U P A 2
H7B H 0.2773 0.2313 -0.1079 0.046 Uiso 0.333(2) 1 calc R . P A 2
C12B C 0.911(2) 0.3424(19) -0.1518(18) 0.043(2) Uani 0.333(2) 1 d . U P A 2
C13B C 0.912(2) 0.263(2) -0.112(2) 0.0479(19) Uani 0.333(2) 1 d . U P A 2
H13B H 0.9655 0.2230 -0.1079 0.057 Uiso 0.333(2) 1 calc R . P A 2
C14B C 1.007(2) 0.375(2) -0.1721(17) 0.0463(16) Uani 0.333(2) 1 d . U P A 2
C15B C 1.000(2) 0.425(2) -0.2372(18) 0.050(2) Uani 0.333(2) 1 d . U P A 2
H15B H 0.9346 0.4413 -0.2643 0.060 Uiso 0.333(2) 1 calc R . P A 2
N2B N 1.080(2) 0.4508(17) -0.2630(16) 0.0505(19) Uani 0.333(2) 1 d . U P A 2
C17B C 1.174(2) 0.429(2) -0.2256(18) 0.049(2) Uani 0.333(2) 1 d . U P A 2
H17B H 1.2303 0.4450 -0.2448 0.059 Uiso 0.333(2) 1 calc R . P A 2
C18B C 1.190(2) 0.3832(19) -0.1573(17) 0.0441(18) Uani 0.333(2) 1 d . U P A 2
C19B C 1.106(2) 0.3536(19) -0.1344(18) 0.0443(17) Uani 0.333(2) 1 d . U P A 2
H19B H 1.1161 0.3179 -0.0919 0.053 Uiso 0.333(2) 1 calc R . P A 2
C20B C 0.8775(19) -0.0659(19) 0.1181(18) 0.0393(15) Uani 0.333(2) 1 d . U P A 2
C21B C 0.909(2) -0.123(2) 0.1821(18) 0.0400(16) Uani 0.333(2) 1 d . U P A 2
C22B C 1.005(2) -0.159(2) 0.2016(18) 0.038(2) Uani 0.333(2) 1 d . U P A 2
H22B H 1.0464 -0.1595 0.1670 0.045 Uiso 0.333(2) 1 calc R . P A 2
O4 O 0.8063(11) -0.0367(11) -0.0054(10) 0.059(3) Uani 0.5 1 d . U P A 2
H4 H 0.7897 -0.0803 -0.0198 0.089 Uiso 0.5 1 d R . P A 2
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
O6 Tb1 O9 144.4(2) . 2_645
O6 Tb1 O10 77.1(2) . 4_565
O6 Tb1 N7 72.3(2) . .
O6 Tb1 O1A 100.6(3) . .
O6 Tb1 O7A 136.6(4) . .
O6 Tb1 O7B 146.4(8) . .
O6 Tb1 O4 69.3(4) . .
O8 Tb1 O6 81.4(3) . .
O8 Tb1 O9 78.1(3) . 2_645
O8 Tb1 O10 74.9(2) . 4_565
O8 Tb1 N7 76.7(2) . .
O8 Tb1 O1A 148.7(3) . .
O8 Tb1 O7A 124.7(4) . .
O8 Tb1 O7B 116.9(7) . .
O8 Tb1 O4 140.4(4) . .
O9 Tb1 O10 124.0(2) 2_645 4_565
O9 Tb1 N7 74.80(19) 2_645 .
O9 Tb1 O1A 83.1(3) 2_645 .
O9 Tb1 O7B 69.2(8) 2_645 .
O9 Tb1 O4 140.1(4) 2_645 .
O10 Tb1 N7 140.7(2) 4_565 .
O10 Tb1 O4 73.0(4) 4_565 .
O1A Tb1 O10 136.2(3) . 4_565
O1A Tb1 N7 74.3(3) . .
O7A Tb1 O9 78.8(4) . 2_645
O7A Tb1 O10 77.9(4) . 4_565
O7A Tb1 N7 141.2(4) . .
O7A Tb1 O1A 74.7(5) . .
O1B Tb1 O6 90.0(6) . .
O1B Tb1 O8 154.7(7) . .
O1B Tb1 O9 96.2(6) . 2_645
O1B Tb1 O10 126.4(6) . 4_565
O1B Tb1 N7 78.0(7) . .
O1B Tb1 O7B 82.9(10) . .
O1B Tb1 O4 54.0(7) . .
O7B Tb1 O10 80.9(9) . 4_565
O7B Tb1 N7 136.8(9) . .
O7B Tb1 O4 80.1(8) . .
O4 Tb1 N7 116.6(4) . .
C39 O6 Tb1 153.6(8) . .
C1 O8 Tb1 154.5(7) . .
C38 O9 Tb1 144.8(5) . 2_655
C38 O10 Tb1 134.3(5) . 4_566
C25 N7 Tb1 120.3(4) . .
C26 N7 Tb1 121.1(5) . .
C26 N7 C25 118.1(6) . .
O8 C1 C2 118.1(8) . .
O8 C1 O7A 127.1(10) . 3_655
O7A C1 C2 114.6(9) 3_655 .
O7B C1 O8 115.7(18) 3_655 .
O7B C1 C2 125.2(18) 3_655 .
H1AA C1AA H1AB 81.4 . .
C2 C1AA H1AA 119.5 . .
C2 C1AA H1AB 152(10) . .
C2AA C1AA H1AA 119.5 . .
C2AA C1AA C2 121.0(8) . .
C2AA C1AA H1AB 42.8(8) . .
C1AA C2 C1 120.5(7) . .
C1AA C2 C7A 116.0(9) . .
C1AA C2 C7B 120.0(11) . .
C7A C2 C1 122.0(8) . .
C7B C2 C1 116.3(11) . .
C1AA C2AA H2AA 119.3 . .
C1AA C2AA H1AB 47(10) . .
C1AA C2AA C5B 115.7(12) . .
C5A C2AA C1AA 121.4(10) . .
C5A C2AA H2AA 119.3 . .
C5B C2AA H1AB 141(10) . .
C10 C3AA H3AA 119.8 . .
C10 C3AA C12A 120.4(11) . .
C12A C3AA H3AA 119.8 . .
C12B C3AA C10 116.5(16) . .
C9 C8 C39 119.8(9) . .
C9 C8 C13A 121.5(11) . .
C9 C8 C13B 115.4(14) . .
C13A C8 C39 117.2(10) . .
C13B C8 C39 120.2(14) . .
C8 C9 H9 120.4 . .
C8 C9 C10 119.2(9) . .
C10 C9 H9 120.4 . .
C3AA C10 C9 120.5(9) . .
C3AA C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C24 C23 H23 121.9 . .
C24 C23 H23A 119(10) . .
C24 C23 C21B 123.4(13) . .
C21A C23 H23 121.9 . .
C21A C23 C24 116.1(10) . .
C21B C23 H23A 118(10) . .
C23 C24 H24 119.4 . .
C23 C24 C29 121.3(9) . 2_745
C29 C24 H24 119.4 2_745 .
N7 C25 H25 118.2 . .
N7 C25 C31 123.6(6) . .
C31 C25 H25 118.2 . .
N7 C26 H26 118.2 . .
N7 C26 C27 123.7(7) . .
C27 C26 H26 118.2 . .
C26 C27 C28 122.1(7) . .
C26 C27 C30 117.1(7) . .
C30 C27 C28 120.8(7) . .
C27 C28 C22B 118.7(13) . 2_755
C29 C28 C27 120.6(8) . .
C29 C28 C22B 119.4(13) . 2_755
C22A C28 C27 121.8(9) 2_755 .
C22A C28 C29 116.9(9) 2_755 .
C24 C29 H29 120.4 2_755 .
C28 C29 C24 119.2(9) . 2_755
C28 C29 H29 120.4 . .
C27 C30 H30 119.8 . .
C27 C30 C31 120.4(7) . .
C31 C30 H30 119.8 . .
C25 C31 C30 117.2(6) . .
C25 C31 C32 120.5(6) . .
C30 C31 C32 122.3(6) . .
C33 C32 C31 122.0(6) . .
C33 C32 C37 118.5(6) . .
C37 C32 C31 119.5(7) . .
C32 C33 H33 119.3 . .
C32 C33 C34 121.4(7) . .
C34 C33 H33 119.3 . .
C33 C34 C38 120.7(7) . .
C35 C34 C33 119.0(7) . .
C35 C34 C38 120.2(6) . .
C34 C35 H35 119.6 . .
C34 C35 C36 120.8(7) . .
C36 C35 H35 119.6 . .
C35 C36 H36 120.3 . .
C37 C36 C35 119.3(7) . .
C37 C36 H36 120.3 . .
C32 C37 H37 119.5 . .
C36 C37 C32 121.0(7) . .
C36 C37 H37 119.5 . .
O9 C38 C34 116.5(7) . .
O10 C38 O9 125.0(7) . .
O10 C38 C34 118.5(6) . .
O6 C39 C8 122.1(10) . .
O6 C39 O5A 119.7(10) . .
O6 C39 O5B 105.0(12) . .
C8 C39 O5B 107.3(10) . .
O5A C39 C8 116.8(9) . .
H3AB O3A H3AC 105.3 . .
Tb2A O3A H3AB 113.2 . .
Tb2A O3A H3AC 113.1 . .
O3A Tb2A O5A 107.7(5) . 3_755
Tb2A Tb2A O3A 120.9(4) 3_755 .
Tb2A Tb2A O2A 134.7(3) 3_755 .
Tb2A Tb2A O5A 35.7(2) 3_755 3_755
Tb2A Tb2A O5A 126.0(3) 3_755 .
O2A Tb2A O3A 82.5(5) . .
O2A Tb2A O5A 103.4(3) . 3_755
O5A Tb2A O3A 81.7(5) . .
O5A Tb2A O2A 93.2(4) . .
O5A Tb2A O5A 161.72(15) . 3_755
C20A O1A Tb1 150.4(11) . .
C20A O2A Tb2A 138.4(10) . .
C39 O5A Tb2A 132.2(10) . .
C39 O5A Tb2A 120.3(10) . 3_755
Tb2A O5A Tb2A 18.28(15) . 3_755
C1 O7A Tb1 131.8(9) 3_655 .
C2AA C5A H5A 118.8 . .
C2AA C5A C6A 122.5(13) . .
C6A C5A H5A 118.8 . .
C5A C6A C7A 115.9(13) . .
C5A C6A C18A 122.6(13) . 1_455
C7A C6A C18A 120.9(12) . 1_455
C2 C7A C6A 119.5(11) . .
C2 C7A H7A 120.2 . .
C6A C7A H7A 120.2 . .
C3AA C12A C14A 127.8(13) . .
C13A C12A C3AA 113.9(14) . .
C13A C12A C14A 118.1(13) . .
C8 C13A H13A 119.9 . .
C12A C13A C8 120.2(13) . .
C12A C13A H13A 119.9 . .
C15A C14A C12A 122.2(13) . .
C19A C14A C12A 119.2(14) . .
C19A C14A C15A 118.6(14) . .
C14A C15A H15A 118.8 . .
N2A C15A C14A 122.5(14) . .
N2A C15A H15A 118.8 . .
C17A N2A C15A 118.0(14) . .
N2A C17A H17A 117.1 . .
N2A C17A C18A 125.9(15) . .
C18A C17A H17A 117.1 . .
C17A C18A C6A 122.1(13) . 1_655
C17A C18A C19A 116.8(13) . .
C19A C18A C6A 121.1(13) . 1_655
C14A C19A C18A 118.1(14) . .
C14A C19A H19A 121.0 . .
C18A C19A H19A 121.0 . .
O1A C20A O2A 118.1(13) . .
O1A C20A C21A 126.9(13) . .
O2A C20A C21A 115.1(12) . .
C23 C21A C20A 114.3(12) . .
C23 C21A C22A 125.3(13) . .
C22A C21A C20A 120.3(13) . .
C28 C22A C21A 120.4(13) 2_745 .
C28 C22A H22A 119.8 2_745 .
C21A C22A H22A 119.8 . .
H3BA O3B H3BB 109.4 . .
Tb2B O3B H3BA 123.5 . .
Tb2B O3B H3BA 134.1 3_755 .
Tb2B O3B H3BB 127.1 . .
Tb2B O3B H3BB 115.1 3_755 .
Tb2B O3B Tb2B 16.5(2) . 3_755
O3B Tb2B O3B 163.5(2) . 3_755
O3B Tb2B O2B 130.5(10) . .
O3B Tb2B O5B 79.1(9) . .
Tb2B Tb2B O3B 122.2(8) 3_755 .
Tb2B Tb2B O3B 41.3(6) 3_755 3_755
Tb2B Tb2B O2B 94.7(7) 3_755 3_755
Tb2B Tb2B O2B 60.2(6) 3_755 .
Tb2B Tb2B O5B 43.4(6) 3_755 .
Tb2B Tb2B O5B 116.2(8) 3_755 3_755
Tb2B Tb2B O4 144.0(6) 3_755 3_755
O2B Tb2B O3B 47.6(8) . 3_755
O2B Tb2B O3B 114.0(9) 3_755 3_755
O2B Tb2B O3B 60.9(10) 3_755 .
O2B Tb2B O2B 154.9(3) 3_755 .
O2B Tb2B O5B 91.2(7) . .
O2B Tb2B O5B 67.8(7) 3_755 .
O2B Tb2B O4 54.7(7) 3_755 3_755
O5B Tb2B O3B 84.4(8) . 3_755
O5B Tb2B O3B 121.1(10) 3_755 .
O5B Tb2B O3B 75.3(9) 3_755 3_755
O5B Tb2B O2B 122.4(9) 3_755 3_755
O5B Tb2B O2B 73.8(8) 3_755 .
O5B Tb2B O5B 159.6(3) 3_755 .
O5B Tb2B O4 74.9(8) 3_755 3_755
O4 Tb2B O3B 63.1(8) 3_755 .
O4 Tb2B O3B 128.6(7) 3_755 3_755
O4 Tb2B O2B 147.9(7) 3_755 .
O4 Tb2B O5B 120.9(7) 3_755 .
C20B O1B Tb1 143(2) . .
Tb2B O2B Tb2B 25.1(3) 3_755 .
C20B O2B Tb2B 146(2) . .
C20B O2B Tb2B 147(2) . 3_755
C39 O5B Tb2B 115.0(12) . .
C39 O5B Tb2B 123.5(13) . 3_755
Tb2B O5B Tb2B 20.4(3) 3_755 .
C1 O7B Tb1 152(2) 3_655 .
C2AA C5B H5B 121.1 . .
C6B C5B C2AA 118(2) . .
C6B C5B H5B 121.1 . .
C5B C6B C7B 122(2) . .
C5B C6B C18B 118(2) . 1_455
C7B C6B C18B 119(2) . 1_455
C2 C7B H7B 119.7 . .
C6B C7B C2 120.5(18) . .
C6B C7B H7B 119.7 . .
C3AA C12B C13B 120(2) . .
C3AA C12B C14B 119(2) . .
C13B C12B C14B 121(2) . .
C8 C13B H13B 121.0 . .
C12B C13B C8 118(2) . .
C12B C13B H13B 121.0 . .
C15B C14B C12B 120(3) . .
C19B C14B C12B 125(3) . .
C19B C14B C15B 115(3) . .
C14B C15B H15B 117.8 . .
N2B C15B C14B 124(3) . .
N2B C15B H15B 117.8 . .
C17B N2B C15B 119(3) . .
N2B C17B H17B 119.6 . .
N2B C17B C18B 121(3) . .
C18B C17B H17B 119.6 . .
C17B C18B C6B 118(3) . 1_655
C19B C18B C6B 124(3) . 1_655
C19B C18B C17B 118(3) . .
C14B C19B H19B 118.9 . .
C18B C19B C14B 122(3) . .
C18B C19B H19B 118.9 . .
O1B C20B C21B 124(3) . .
O2B C20B O1B 118(3) . .
O2B C20B C21B 117(3) . .
C20B C21B C23 125(2) . .
C22B C21B C23 113(2) . .
C22B C21B C20B 122(3) . .
C28 C22B H22B 120.1 2_745 .
C21B C22B C28 120(3) . 2_745
C21B C22B H22B 120.1 . .
Tb1 O4 H4 109.8 . .
Tb2B O4 Tb1 138.7(7) 3_755 .
Tb2B O4 H4 111.4 3_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.312(6) .
Tb1 O8 2.279(6) .
Tb1 O9 2.314(5) 2_645
Tb1 O10 2.349(5) 4_565
Tb1 N7 2.610(6) .
Tb1 O1A 2.328(10) .
Tb1 O7A 2.314(15) .
Tb1 O1B 2.25(2) .
Tb1 O7B 2.32(3) .
Tb1 O4 2.507(13) .
O6 C39 1.184(11) .
O8 C1 1.236(10) .
O9 Tb1 2.314(5) 2_655
O9 C38 1.260(9) .
O10 Tb1 2.349(5) 4_566
O10 C38 1.247(10) .
N7 C25 1.343(9) .
N7 C26 1.331(9) .
C1 C2 1.494(11) .
C1 O7A 1.337(16) 3_655
C1 O7B 1.13(3) 3_655
C1AA H1AA 0.9300 .
C1AA C2 1.379(11) .
C1AA C2AA 1.370(13) .
C1AA H1AB 1.0(3) .
C2 C7A 1.405(15) .
C2 C7B 1.397(10) .
C2AA H2AA 0.9300 .
C2AA H1AB 0.930(10) .
C2AA C5A 1.255(19) .
C2AA C5B 1.62(3) .
C3AA H3AA 0.9300 .
C3AA C10 1.359(16) .
C3AA C12A 1.494(19) .
C3AA C12B 1.34(3) .
C8 C9 1.346(13) .
C8 C39 1.482(14) .
C8 C13A 1.443(17) .
C8 C13B 1.41(3) .
C9 H9 0.9300 .
C9 C10 1.388(16) .
C10 H10 0.9300 .
C23 H23 0.9300 .
C23 H23A 0.930(10) .
C23 C24 1.368(15) .
C23 C21A 1.286(18) .
C23 C21B 1.59(3) .
C24 H24 0.9300 .
C24 C29 1.407(13) 2_745
C25 H25 0.9300 .
C25 C31 1.389(10) .
C26 H26 0.9300 .
C26 C27 1.395(10) .
C27 C28 1.488(10) .
C27 C30 1.395(10) .
C28 C29 1.397(11) .
C28 C22A 1.332(16) 2_755
C28 C22B 1.59(3) 2_755
C29 C24 1.407(13) 2_755
C29 H29 0.9300 .
C30 H30 0.9300 .
C30 C31 1.396(10) .
C31 C32 1.479(9) .
C32 C33 1.386(10) .
C32 C37 1.408(11) .
C33 H33 0.9300 .
C33 C34 1.399(9) .
C34 C35 1.392(11) .
C34 C38 1.496(10) .
C35 H35 0.9300 .
C35 C36 1.394(11) .
C36 H36 0.9300 .
C36 C37 1.388(11) .
C37 H37 0.9300 .
C39 O5A 1.273(14) .
C39 O5B 1.72(3) .
O3A H3AB 0.9200 .
O3A H3AC 0.9218 .
O3A Tb2A 2.300(14) .
Tb2A Tb2A 1.125(4) 3_755
Tb2A O2A 2.268(10) .
Tb2A O5A 2.095(11) .
Tb2A O5A 2.902(12) 3_755
O1A C20A 1.205(17) .
O2A C20A 1.244(17) .
O5A Tb2A 2.902(12) 3_755
O7A C1 1.337(16) 3_655
C5A H5A 0.9300 .
C5A C6A 1.384(19) .
C6A C7A 1.435(18) .
C6A C18A 1.459(19) 1_455
C7A H7A 0.9300 .
C12A C13A 1.38(2) .
C12A C14A 1.53(2) .
C13A H13A 0.9300 .
C14A C15A 1.44(2) .
C14A C19A 1.40(2) .
C15A H15A 0.9300 .
C15A N2A 1.36(2) .
N2A C17A 1.29(2) .
C17A H17A 0.9300 .
C17A C18A 1.42(2) .
C18A C6A 1.459(19) 1_655
C18A C19A 1.44(2) .
C19A H19A 0.9300 .
C20A C21A 1.465(19) .
C21A C22A 1.38(2) .
C22A C28 1.332(16) 2_745
C22A H22A 0.9300 .
O3B H3BA 0.8580 .
O3B H3BB 0.8588 .
O3B Tb2B 2.261(10) .
O3B Tb2B 2.898(14) 3_755
Tb2B O3B 2.898(14) 3_755
Tb2B Tb2B 0.973(9) 3_755
Tb2B O2B 2.29(2) .
Tb2B O2B 1.99(2) 3_755
Tb2B O5B 2.51(2) .
Tb2B O5B 1.92(2) 3_755
Tb2B O4 2.217(14) 3_755
O1B C20B 1.22(4) .
O2B Tb2B 1.99(2) 3_755
O2B C20B 1.19(4) .
O5B Tb2B 1.92(2) 3_755
O7B C1 1.13(3) 3_655
C5B H5B 0.9300 .
C5B C6B 1.30(4) .
C6B C7B 1.395(10) .
C6B C18B 1.50(4) 1_455
C7B H7B 0.9300 .
C12B C13B 1.40(4) .
C12B C14B 1.50(4) .
C13B H13B 0.9300 .
C14B C15B 1.40(4) .
C14B C19B 1.38(4) .
C15B H15B 0.9300 .
C15B N2B 1.33(4) .
N2B C17B 1.32(4) .
C17B H17B 0.9300 .
C17B C18B 1.40(4) .
C18B C6B 1.50(4) 1_655
C18B C19B 1.36(4) .
C19B H19B 0.9300 .
C20B C21B 1.44(4) .
C21B C22B 1.37(4) .
C22B C28 1.59(3) 2_745
C22B H22B 0.9300 .
O4 Tb2B 2.217(14) 3_755
O4 H4 0.7271 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Tb1 O6 C39 C8 -179.1(11) . .
Tb1 O6 C39 O5A -13(3) . .
Tb1 O6 C39 O5B 59(2) . .
Tb1 O8 C1 C2 -175.3(10) . .
Tb1 O8 C1 O7A 9(2) . 3_655
Tb1 O8 C1 O7B -6(3) . 3_655
Tb1 O9 C38 O10 -45.3(15) 2_655 .
Tb1 O9 C38 C34 135.0(8) 2_655 .
Tb1 O10 C38 O9 46.9(12) 4_566 .
Tb1 O10 C38 C34 -133.4(6) 4_566 .
Tb1 N7 C25 C31 -170.7(6) . .
Tb1 N7 C26 C27 171.2(7) . .
Tb1 O1A C20A O2A 40(3) . .
Tb1 O1A C20A C21A -140.7(17) . .
Tb1 O1B C20B O2B 63(5) . .
Tb1 O1B C20B C21B -125(3) . .
O6 C39 O5A Tb2A 80.9(14) . 3_755
O6 C39 O5A Tb2A 63.6(18) . .
O6 C39 O5B Tb2B -82.1(15) . 3_755
O6 C39 O5B Tb2B -103.4(11) . .
O8 C1 C2 C1AA 5.5(13) . .
O8 C1 C2 C7A -159.6(10) . .
O8 C1 C2 C7B 165.0(16) . .
N7 C25 C31 C30 -0.7(12) . .
N7 C25 C31 C32 177.9(7) . .
N7 C26 C27 C28 -179.8(9) . .
N7 C26 C27 C30 -0.5(14) . .
C1 C2 C7A C6A 171.5(11) . .
C1 C2 C7B C6B -179(2) . .
C1AA C2 C7A C6A 5.8(18) . .
C1AA C2 C7B C6B -19(3) . .
C1AA C2AA C5A C6A 10(2) . .
C1AA C2AA C5B C6B 7(3) . .
C2 C1AA C2AA C5A 9.3(17) . .
C2 C1AA C2AA C5B -12.5(18) . .
C2AA C1AA C2 C1 177.6(9) . .
C2AA C1AA C2 C7A -16.4(14) . .
C2AA C1AA C2 C7B 19(2) . .
C2AA C5A C6A C7A -20(2) . .
C2AA C5A C6A C18A 169.6(15) . 1_455
C2AA C5B C6B C7B -8(5) . .
C2AA C5B C6B C18B 179(2) . 1_455
C3AA C12A C13A C8 -12(2) . .
C3AA C12A C14A C15A 46(3) . .
C3AA C12A C14A C19A -132.0(17) . .
C3AA C12B C13B C8 -5(5) . .
C3AA C12B C14B C15B -40(5) . .
C3AA C12B C14B C19B 145(3) . .
C8 C9 C10 C3AA -0.5(18) . .
C8 C39 O5A Tb2A -112.5(11) . 3_755
C8 C39 O5A Tb2A -129.7(11) . .
C8 C39 O5B Tb2B 125.4(10) . .
C8 C39 O5B Tb2B 146.7(12) . 3_755
C9 C8 C39 O6 -4(2) . .
C9 C8 C39 O5A -170.7(12) . .
C9 C8 C39 O5B 116.6(13) . .
C9 C8 C13A C12A -5(2) . .
C9 C8 C13B C12B 29(4) . .
C10 C3AA C12A C13A 24(2) . .
C10 C3AA C12A C14A -160.9(15) . .
C10 C3AA C12B C13B -22(4) . .
C10 C3AA C12B C14B 168(2) . .
C23 C21A C22A C28 -2(3) . 2_745
C23 C21B C22B C28 -10(4) . 2_745
C24 C23 C21A C20A -168.2(13) . .
C24 C23 C21A C22A 8(2) . .
C24 C23 C21B C20B -180(2) . .
C24 C23 C21B C22B -7(3) . .
C25 N7 C26 C27 -0.2(13) . .
C25 C31 C32 C33 143.3(8) . .
C25 C31 C32 C37 -37.2(11) . .
C26 N7 C25 C31 0.8(12) . .
C26 C27 C28 C29 27.1(15) . .
C26 C27 C28 C22A -162.6(12) . 2_755
C26 C27 C28 C22B -139.8(15) . 2_755
C26 C27 C30 C31 0.7(13) . .
C27 C28 C29 C24 178.6(10) . 2_755
C27 C30 C31 C25 -0.1(12) . .
C27 C30 C31 C32 -178.6(8) . .
C28 C27 C30 C31 179.9(9) . .
C30 C27 C28 C29 -152.2(10) . .
C30 C27 C28 C22A 18.2(16) . 2_755
C30 C27 C28 C22B 41.0(18) . 2_755
C30 C31 C32 C33 -38.3(11) . .
C30 C31 C32 C37 141.2(8) . .
C31 C32 C33 C34 -178.1(7) . .
C31 C32 C37 C36 178.4(8) . .
C32 C33 C34 C35 -0.7(11) . .
C32 C33 C34 C38 177.2(7) . .
C33 C32 C37 C36 -2.0(12) . .
C33 C34 C35 C36 -1.4(12) . .
C33 C34 C38 O9 -172.7(7) . .
C33 C34 C38 O10 7.5(11) . .
C34 C35 C36 C37 1.7(13) . .
C35 C34 C38 O9 5.2(11) . .
C35 C34 C38 O10 -174.6(7) . .
C35 C36 C37 C32 0.0(14) . .
C37 C32 C33 C34 2.3(11) . .
C38 C34 C35 C36 -179.3(8) . .
C39 C8 C9 C10 177.5(11) . .
C39 C8 C13A C12A -170.6(15) . .
C39 C8 C13B C12B -175(2) . .
Tb2A O2A C20A O1A -59(2) . .
Tb2A O2A C20A C21A 122.1(14) . .
O1A C20A C21A C23 -8(3) . .
O1A C20A C21A C22A 175.9(17) . .
O2A C20A C21A C23 171.4(14) . .
O2A C20A C21A C22A -5(2) . .
O7A C1 C2 C1AA -178.7(10) 3_655 .
O7A C1 C2 C7A 16.3(15) 3_655 .
C5A C6A C7A C2 11(2) . .
C6A C18A C19A C14A -179.9(14) 1_655 .
C12A C3AA C10 C9 -18(2) . .
C12A C14A C15A N2A 178.0(15) . .
C12A C14A C19A C18A -178.4(14) . .
C13A C8 C9 C10 12.0(19) . .
C13A C8 C39 O6 161.7(14) . .
C13A C8 C39 O5A -4.6(19) . .
C13A C12A C14A C15A -138.9(17) . .
C13A C12A C14A C19A 43(2) . .
C14A C12A C13A C8 171.8(15) . .
C14A C15A N2A C17A 2(2) . .
C15A C14A C19A C18A 4(2) . .
C15A N2A C17A C18A 0(2) . .
N2A C17A C18A C6A 177.8(15) . 1_655
N2A C17A C18A C19A -1(2) . .
C17A C18A C19A C14A -2(2) . .
C18A C6A C7A C2 -178.0(13) 1_455 .
C19A C14A C15A N2A -4(2) . .
C20A C21A C22A C28 173.6(14) . 2_745
C21A C23 C24 C29 -5(2) . 2_745
C22A C28 C29 C24 7.8(18) 2_755 2_755
Tb2B O2B C20B O1B 57(5) . .
Tb2B O2B C20B O1B 10(6) 3_755 .
Tb2B O2B C20B C21B -116(3) . .
Tb2B O2B C20B C21B -162(3) 3_755 .
O1B C20B C21B C23 19(5) . .
O1B C20B C21B C22B -153(3) . .
O2B C20B C21B C23 -169(3) . .
O2B C20B C21B C22B 18(5) . .
O7B C1 C2 C1AA -163(2) 3_655 .
O7B C1 C2 C7B -3(3) 3_655 .
C5B C6B C7B C2 14(5) . .
C6B C18B C19B C14B 179(3) 1_655 .
C12B C3AA C10 C9 25(2) . .
C12B C14B C15B N2B -174(3) . .
C12B C14B C19B C18B 178(3) . .
C13B C8 C9 C10 -27(2) . .
C13B C8 C39 O6 -159(2) . .
C13B C8 C39 O5B -38(2) . .
C13B C12B C14B C15B 150(3) . .
C13B C12B C14B C19B -25(5) . .
C14B C12B C13B C8 165(3) . .
C14B C15B N2B C17B -1(5) . .
C15B C14B C19B C18B 3(5) . .
C15B N2B C17B C18B -3(5) . .
N2B C17B C18B C6B -179(3) . 1_655
N2B C17B C18B C19B 6(5) . .
C17B C18B C19B C14B -6(5) . .
C18B C6B C7B C2 -173(2) 1_455 .
C19B C14B C15B N2B 1(5) . .
C20B C21B C22B C28 163(3) . 2_745
C21B C23 C24 C29 14(2) . 2_745
C22B C28 C29 C24 -15(2) 2_755 2_755
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 0.394 0.191 0.206 60 12 ' '
2 0.394 0.309 0.706 60 12 ' '
3 0.606 0.691 0.294 60 12 ' '
4 0.606 0.809 0.794 60 12 ' '
