#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030751.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_7030751
loop_
_publ_author_name
'Mazarakioti, Eleni C.'
'Poole, Katye M.'
'Cunha-Silva, Luis'
'Christou, George'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 A new family of Ln7 clusters with an ideal D3h metal-centered trigonal
 prismatic geometry, and SMM and photoluminescence behaviors.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11456
_journal_page_last               11460
_journal_paper_doi               10.1039/c4dt00976b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C87 H120 N6 O33 Tb7, 3(C H4 O)'
_chemical_formula_sum            'C90 H132 N6 O36 Tb7'
_chemical_formula_weight         2986.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '07 March 2014'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.7469(9)
_cell_length_b                   15.7469(9)
_cell_length_c                   27.835(3)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.59
_cell_volume                     5977.4(8)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64198
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    4.156
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2914
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         6.336
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1068P)²+119.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                3256
_reflns_number_total             3555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00976b2.cif
_cod_data_source_block           em112c
_cod_depositor_comments
'Adding full bibliography for 7030750--7030752.cif.'
_cod_original_cell_volume        5977.5(8)
_cod_database_code               7030751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb2 Tb 0.3333 0.6667 0.7500 0.0241(3) Uani 1 6 d S
Tb1 Tb 0.50991(5) 0.70542(5) 0.65703(2) 0.0440(3) Uani 1 1 d .
O5 O 0.5102(9) 0.7055(9) 0.7500 0.042(3) Uani 1 2 d S
O4 O 0.6358(7) 0.8195(7) 0.7090(3) 0.046(2) Uani 1 1 d .
O1 O 0.5526(7) 0.5866(8) 0.6759(4) 0.052(2) Uani 1 1 d .
O2 O 0.5560(7) 0.8303(7) 0.6034(3) 0.051(2) Uani 1 1 d .
N1 N 0.6651(10) 0.7316(10) 0.6155(4) 0.060(3) Uani 1 1 d .
O6 O 0.4371(9) 0.6088(9) 0.5875(4) 0.073(3) Uani 1 1 d .
H6 H 0.3840 0.5456 0.5950 0.087 Uiso 1 1 calc R
C3 C 0.6089(14) 0.4403(16) 0.6401(7) 0.076(5) Uani 1 1 d .
H3A H 0.6174 0.3829 0.6456 0.091 Uiso 1 1 calc R
H3B H 0.5378 0.4174 0.6417 0.091 Uiso 1 1 calc R
C6 C 0.6896(12) 0.6539(13) 0.6230(6) 0.062(4) Uani 1 1 d .
H2 H 0.7623 0.6822 0.6219 0.075 Uiso 1 1 calc R
C8 C 0.7237(11) 0.8928(12) 0.5809(5) 0.053(4) Uani 1 1 d .
C1 C 0.6496(13) 0.6064(14) 0.6718(7) 0.067(4) Uani 1 1 d .
H1 H 0.6891 0.6555 0.6971 0.081 Uiso 1 1 calc R
C4 C 0.6462(17) 0.4808(16) 0.5907(10) 0.099(8) Uani 1 1 d .
H4A H 0.6063 0.4316 0.5661 0.118 Uiso 1 1 calc R
H4B H 0.7151 0.4963 0.5872 0.118 Uiso 1 1 calc R
C7 C 0.7320(11) 0.8097(12) 0.5946(6) 0.058(4) Uani 1 1 d .
H7 H 0.7923 0.8122 0.5876 0.069 Uiso 1 1 calc R
C9 C 0.8112(13) 0.9719(13) 0.5608(7) 0.071(5) Uani 1 1 d .
H9 H 0.8687 0.9669 0.5578 0.086 Uiso 1 1 calc R
C2 C 0.6609(15) 0.5145(16) 0.6798(8) 0.075(5) Uani 1 1 d .
H2A H 0.7313 0.5344 0.6800 0.090 Uiso 1 1 calc R
H2B H 0.6326 0.4845 0.7113 0.090 Uiso 1 1 calc R
O7 O 0.4560(11) 0.4894(11) 0.7500 0.056(4) Uiso 1 2 d S
C14 C 0.5950(13) 0.7833(13) 0.7500 0.038(4) Uani 1 2 d S
C12 C 0.6469(15) 0.9906(13) 0.5696(7) 0.072(5) Uani 1 1 d .
H12 H 0.5911 0.9986 0.5725 0.087 Uiso 1 1 calc R
C13 C 0.6392(11) 0.9029(13) 0.5848(5) 0.055(4) Uani 1 1 d .
C16 C 0.4541(14) 0.6232(14) 0.5380(5) 0.068(5) Uani 1 1 d .
H16A H 0.4282 0.6642 0.5260 0.101 Uiso 1 1 calc R
H16B H 0.4212 0.5596 0.5216 0.101 Uiso 1 1 calc R
H16C H 0.5247 0.6557 0.5318 0.101 Uiso 1 1 calc R
C17 C 0.415(3) 0.379(3) 0.7500 0.097(10) Uiso 1 2 d S
C11 C 0.7286(17) 1.0636(15) 0.5512(6) 0.086(7) Uani 1 1 d .
H11 H 0.7297 1.1220 0.5416 0.103 Uiso 1 1 calc R
C10 C 0.8112(16) 1.0568(14) 0.5457(7) 0.080(6) Uani 1 1 d .
H10 H 0.8683 1.1093 0.5316 0.096 Uiso 1 1 calc R
C5 C 0.6398(15) 0.5749(14) 0.5836(7) 0.075(5) Uani 1 1 d .
H5A H 0.6699 0.6043 0.5523 0.090 Uiso 1 1 calc R
H5B H 0.5697 0.5561 0.5819 0.090 Uiso 1 1 calc R
O3 O 0.4229(6) 0.7812(6) 0.6882(3) 0.038(2) Uani 1 1 d .
H3 H 0.4718 0.8439 0.7040 0.045 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O3 Tb2 O3 92.6(4) 3_665 12_667
O3 Tb2 O3 139.60(17) 3_665 10_557
O3 Tb2 O3 73.5(3) 12_667 10_557
O3 Tb2 O3 73.5(3) 3_665 .
O3 Tb2 O3 139.60(17) 12_667 .
O3 Tb2 O3 92.6(5) 10_557 .
O3 Tb2 O3 73.5(3) 3_665 5_565
O3 Tb2 O3 139.60(18) 12_667 5_565
O3 Tb2 O3 139.60(18) 10_557 5_565
O3 Tb2 O3 73.5(3) . 5_565
O3 Tb2 O3 139.60(18) 3_665 8_567
O3 Tb2 O3 73.5(3) 12_667 8_567
O3 Tb2 O3 73.5(3) 10_557 8_567
O3 Tb2 O3 139.60(18) . 8_567
O3 Tb2 O3 92.6(4) 5_565 8_567
O3 Tb2 O5 69.8(3) 3_665 3_665
O3 Tb2 O5 69.8(3) 12_667 3_665
O3 Tb2 O5 69.8(3) 10_557 3_665
O3 Tb2 O5 69.8(3) . 3_665
O3 Tb2 O5 133.7(2) 5_565 3_665
O3 Tb2 O5 133.7(2) 8_567 3_665
O3 Tb2 O5 69.8(3) 3_665 8_567
O3 Tb2 O5 69.8(3) 12_667 8_567
O3 Tb2 O5 133.7(2) 10_557 8_567
O3 Tb2 O5 133.7(2) . 8_567
O3 Tb2 O5 69.8(3) 5_565 8_567
O3 Tb2 O5 69.8(3) 8_567 8_567
O5 Tb2 O5 120.000(3) 3_665 8_567
O3 Tb2 O5 133.7(2) 3_665 .
O3 Tb2 O5 133.7(2) 12_667 .
O3 Tb2 O5 69.8(3) 10_557 .
O3 Tb2 O5 69.8(3) . .
O3 Tb2 O5 69.8(3) 5_565 .
O3 Tb2 O5 69.8(3) 8_567 .
O5 Tb2 O5 120.000(3) 3_665 .
O5 Tb2 O5 120.000(1) 8_567 .
O3 Tb2 Tb1 40.6(2) 3_665 3_665
O3 Tb2 Tb1 106.0(2) 12_667 3_665
O3 Tb2 Tb1 106.0(2) 10_557 3_665
O3 Tb2 Tb1 40.7(2) . 3_665
O3 Tb2 Tb1 88.0(2) 5_565 3_665
O3 Tb2 Tb1 179.3(2) 8_567 3_665
O5 Tb2 Tb1 45.635(12) 3_665 3_665
O5 Tb2 Tb1 110.47(19) 8_567 3_665
O5 Tb2 Tb1 110.45(19) . 3_665
O3 Tb2 Tb1 106.0(2) 3_665 12_667
O3 Tb2 Tb1 40.6(2) 12_667 12_667
O3 Tb2 Tb1 40.7(2) 10_557 12_667
O3 Tb2 Tb1 106.0(2) . 12_667
O3 Tb2 Tb1 179.3(2) 5_565 12_667
O3 Tb2 Tb1 88.0(2) 8_567 12_667
O5 Tb2 Tb1 45.635(12) 3_665 12_667
O5 Tb2 Tb1 110.47(19) 8_567 12_667
O5 Tb2 Tb1 110.45(19) . 12_667
Tb1 Tb2 Tb1 91.27(2) 3_665 12_667
O3 Tb2 Tb1 40.7(2) 3_665 5_565
O3 Tb2 Tb1 106.0(2) 12_667 5_565
O3 Tb2 Tb1 179.3(2) 10_557 5_565
O3 Tb2 Tb1 88.0(2) . 5_565
O3 Tb2 Tb1 40.6(2) 5_565 5_565
O3 Tb2 Tb1 106.0(2) 8_567 5_565
O5 Tb2 Tb1 110.45(19) 3_665 5_565
O5 Tb2 Tb1 45.635(13) 8_567 5_565
O5 Tb2 Tb1 110.47(19) . 5_565
Tb1 Tb2 Tb1 74.537(19) 3_665 5_565
Tb1 Tb2 Tb1 139.073(10) 12_667 5_565
O2 Tb1 O1 137.9(3) . .
O2 Tb1 O6 82.1(4) . .
O1 Tb1 O6 84.9(4) . .
O2 Tb1 O4 87.8(3) . .
O1 Tb1 O4 90.2(3) . .
O6 Tb1 O4 158.6(4) . .
O2 Tb1 O3 79.7(3) . .
O1 Tb1 O3 141.6(3) . .
O6 Tb1 O3 113.8(4) . .
O4 Tb1 O3 82.6(3) . .
O2 Tb1 O3 136.0(3) . 5_565
O1 Tb1 O3 78.9(3) . 5_565
O6 Tb1 O3 78.2(3) . 5_565
O4 Tb1 O3 121.3(3) . 5_565
O3 Tb1 O3 73.2(4) . 5_565
O2 Tb1 N1 72.3(4) . .
O1 Tb1 N1 66.1(4) . .
O6 Tb1 N1 81.4(4) . .
O4 Tb1 N1 77.6(4) . .
O3 Tb1 N1 146.1(4) . .
O3 Tb1 N1 140.8(4) 5_565 .
O2 Tb1 O5 130.9(4) . .
O1 Tb1 O5 77.0(4) . .
O6 Tb1 O5 144.7(4) . .
O4 Tb1 O5 52.6(3) . .
O3 Tb1 O5 68.7(3) . .
O3 Tb1 O5 68.8(3) 5_565 .
N1 Tb1 O5 117.0(4) . .
O2 Tb1 C14 109.9(4) . .
O1 Tb1 C14 83.1(4) . .
O6 Tb1 C14 167.2(5) . .
O4 Tb1 C14 26.2(4) . .
O3 Tb1 C14 73.9(4) . .
O3 Tb1 C14 95.1(4) 5_565 .
N1 Tb1 C14 97.7(4) . .
O5 Tb1 C14 26.4(4) . .
O2 Tb1 Tb2 120.0(2) . .
O1 Tb1 Tb2 102.0(2) . .
O6 Tb1 Tb2 113.0(3) . .
O4 Tb1 Tb2 88.4(2) . .
O3 Tb1 Tb2 40.49(19) . .
O3 Tb1 Tb2 40.50(18) 5_565 .
N1 Tb1 Tb2 161.3(3) . .
O5 Tb1 Tb2 44.5(3) . .
C14 Tb1 Tb2 65.5(3) . .
C14 O5 Tb2 136.4(11) . .
C14 O5 Tb1 90.1(3) . .
Tb2 O5 Tb1 89.9(3) . .
C14 O5 Tb1 90.1(3) . 10_557
Tb2 O5 Tb1 89.9(3) . 10_557
Tb1 O5 Tb1 179.8(5) . 10_557
C14 O4 Tb1 99.3(9) . .
C1 O1 Tb1 121.3(10) . .
C13 O2 Tb1 138.0(9) . .
C7 N1 C6 115.3(13) . .
C7 N1 Tb1 128.3(11) . .
C6 N1 Tb1 115.6(10) . .
C16 O6 Tb1 135.0(11) . .
C16 O6 H6 112.5 . .
Tb1 O6 H6 112.5 . .
C4 C3 C2 113.1(19) . .
C4 C3 H3A 109.0 . .
C2 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
C2 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N1 C6 C1 108.5(13) . .
N1 C6 C5 109.3(14) . .
C1 C6 C5 108.5(15) . .
N1 C6 H2 110.2 . .
C1 C6 H2 110.2 . .
C5 C6 H2 110.2 . .
C13 C8 C9 118.8(16) . .
C13 C8 C7 127.0(14) . .
C9 C8 C7 114.3(15) . .
O1 C1 C6 108.6(15) . .
O1 C1 C2 113.6(15) . .
C6 C1 C2 111.7(15) . .
O1 C1 H1 107.6 . .
C6 C1 H1 107.6 . .
C2 C1 H1 107.6 . .
C3 C4 C5 108.9(16) . .
C3 C4 H4A 109.9 . .
C5 C4 H4A 109.9 . .
C3 C4 H4B 109.9 . .
C5 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
N1 C7 C8 125.9(14) . .
N1 C7 H7 117.0 . .
C8 C7 H7 117.0 . .
C10 C9 C8 119.2(19) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C3 C2 C1 110.1(16) . .
C3 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
C3 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.2 . .
O5 C14 O4 118.1(8) . 10_557
O5 C14 O4 118.1(8) . .
O4 C14 O4 123.8(16) 10_557 .
O5 C14 Tb1 63.6(3) . .
O4 C14 Tb1 178.2(11) 10_557 .
O4 C14 Tb1 54.5(6) . .
O5 C14 Tb1 63.6(3) . 10_557
O4 C14 Tb1 54.5(6) 10_557 10_557
O4 C14 Tb1 178.2(11) . 10_557
Tb1 C14 Tb1 127.1(6) . 10_557
C11 C12 C13 123(2) . .
C11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
O2 C13 C12 121.8(15) . .
O2 C13 C8 120.4(15) . .
C12 C13 C8 117.8(15) . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C11 C10 122(2) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C10 C9 119.7(18) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C6 C5 C4 115.5(17) . .
C6 C5 H5A 108.4 . .
C4 C5 H5A 108.4 . .
C6 C5 H5B 108.4 . .
C4 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
Tb2 O3 Tb1 98.9(3) . .
Tb2 O3 Tb1 98.8(3) . 3_665
Tb1 O3 Tb1 133.3(4) . 3_665
Tb2 O3 H3 107.6 . .
Tb1 O3 H3 107.6 . .
Tb1 O3 H3 107.6 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb2 O3 2.379(8) 3_665
Tb2 O3 2.379(8) 12_667
Tb2 O3 2.379(8) 10_557
Tb2 O3 2.379(8) .
Tb2 O3 2.379(8) 5_565
Tb2 O3 2.379(8) 8_567
Tb2 O5 2.535(13) 3_665
Tb2 O5 2.535(13) 8_567
Tb2 O5 2.535(13) .
Tb1 O2 2.280(9) .
Tb1 O1 2.342(10) .
Tb1 O6 2.373(11) .
Tb1 O4 2.385(10) .
Tb1 O3 2.386(8) .
Tb1 O3 2.389(9) 5_565
Tb1 N1 2.543(12) .
Tb1 O5 2.5879(7) .
O5 C14 1.28(2) .
O5 Tb1 2.5879(7) 10_557
O4 C14 1.293(12) .
O1 C1 1.40(2) .
O2 C13 1.339(18) .
N1 C7 1.29(2) .
N1 C6 1.47(2) .
O6 C16 1.400(18) .
O6 H6 0.9500 .
C3 C4 1.51(3) .
C3 C2 1.52(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C6 C1 1.53(2) .
C6 C5 1.55(3) .
C6 H2 1.0000 .
C8 C13 1.42(2) .
C8 C9 1.43(2) .
C8 C7 1.43(2) .
C1 C2 1.56(3) .
C1 H1 1.0000 .
C4 C5 1.55(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C7 H7 0.9500 .
C9 C10 1.40(3) .
C9 H9 0.9500 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
O7 C17 1.52(4) .
C14 O4 1.293(12) 10_557
C12 C11 1.33(3) .
C12 C13 1.39(2) .
C12 H12 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C11 C10 1.37(3) .
C11 H11 0.9500 .
C10 H10 0.9500 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
O3 Tb1 2.389(9) 3_665
O3 H3 1.0000 .
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
O3 Tb2 Tb1 O2 60.5(4) 3_665 .
O3 Tb2 Tb1 O2 -81.0(4) 10_557 .
O3 Tb2 Tb1 O2 -6.1(4) . .
O3 Tb2 Tb1 O2 127.1(5) 5_565 .
O3 Tb2 Tb1 O2 -157.9(4) 8_567 .
O5 Tb2 Tb1 O2 -7.0(4) 3_665 .
O5 Tb2 Tb1 O2 128.2(4) 8_567 .
O5 Tb2 Tb1 O2 -119.4(5) . .
Tb1 Tb2 Tb1 O2 21.6(3) 3_665 .
Tb1 Tb2 Tb1 O2 -51.9(3) 12_667 .
Tb1 Tb2 Tb1 O2 99.5(3) 5_565 .
O3 Tb2 Tb1 O1 -123.1(3) 3_665 .
O3 Tb2 Tb1 O1 95.4(3) 10_557 .
O3 Tb2 Tb1 O1 170.3(4) . .
O3 Tb2 Tb1 O1 -56.5(4) 5_565 .
O3 Tb2 Tb1 O1 18.4(3) 8_567 .
O5 Tb2 Tb1 O1 169.4(4) 3_665 .
O5 Tb2 Tb1 O1 -55.5(4) 8_567 .
O5 Tb2 Tb1 O1 57.0(5) . .
Tb1 Tb2 Tb1 O1 -162.0(3) 3_665 .
Tb1 Tb2 Tb1 O1 124.5(3) 12_667 .
Tb1 Tb2 Tb1 O1 -84.1(3) 5_565 .
O3 Tb2 Tb1 O6 -33.6(4) 3_665 .
O3 Tb2 Tb1 O6 -175.1(4) 10_557 .
O3 Tb2 Tb1 O6 -100.2(5) . .
O3 Tb2 Tb1 O6 33.0(5) 5_565 .
O3 Tb2 Tb1 O6 107.9(4) 8_567 .
O5 Tb2 Tb1 O6 -101.1(4) 3_665 .
O5 Tb2 Tb1 O6 34.0(4) 8_567 .
O5 Tb2 Tb1 O6 146.5(5) . .
Tb1 Tb2 Tb1 O6 -72.5(4) 3_665 .
Tb1 Tb2 Tb1 O6 -146.0(4) 12_667 .
Tb1 Tb2 Tb1 O6 5.4(4) 5_565 .
O3 Tb2 Tb1 O4 147.1(3) 3_665 .
O3 Tb2 Tb1 O4 5.6(3) 10_557 .
O3 Tb2 Tb1 O4 80.5(4) . .
O3 Tb2 Tb1 O4 -146.3(4) 5_565 .
O3 Tb2 Tb1 O4 -71.4(3) 8_567 .
O5 Tb2 Tb1 O4 79.6(3) 3_665 .
O5 Tb2 Tb1 O4 -145.3(3) 8_567 .
O5 Tb2 Tb1 O4 -32.9(5) . .
Tb1 Tb2 Tb1 O4 108.2(2) 3_665 .
Tb1 Tb2 Tb1 O4 34.7(2) 12_667 .
Tb1 Tb2 Tb1 O4 -174.0(2) 5_565 .
O3 Tb2 Tb1 O3 66.6(3) 3_665 .
O3 Tb2 Tb1 O3 -74.9(5) 10_557 .
O3 Tb2 Tb1 O3 133.2(6) 5_565 .
O3 Tb2 Tb1 O3 -151.89(18) 8_567 .
O5 Tb2 Tb1 O3 -0.9(4) 3_665 .
O5 Tb2 Tb1 O3 134.2(4) 8_567 .
O5 Tb2 Tb1 O3 -113.4(5) . .
Tb1 Tb2 Tb1 O3 27.7(3) 3_665 .
Tb1 Tb2 Tb1 O3 -45.8(3) 12_667 .
Tb1 Tb2 Tb1 O3 105.5(3) 5_565 .
O3 Tb2 Tb1 O3 -66.6(3) 3_665 5_565
O3 Tb2 Tb1 O3 151.87(18) 10_557 5_565
O3 Tb2 Tb1 O3 -133.2(6) . 5_565
O3 Tb2 Tb1 O3 74.9(5) 8_567 5_565
O5 Tb2 Tb1 O3 -134.1(4) 3_665 5_565
O5 Tb2 Tb1 O3 1.0(4) 8_567 5_565
O5 Tb2 Tb1 O3 113.5(5) . 5_565
Tb1 Tb2 Tb1 O3 -105.5(3) 3_665 5_565
Tb1 Tb2 Tb1 O3 -179.0(3) 12_667 5_565
Tb1 Tb2 Tb1 O3 -27.6(3) 5_565 5_565
O3 Tb2 Tb1 N1 -171.7(10) 3_665 .
O3 Tb2 Tb1 N1 46.8(10) 10_557 .
O3 Tb2 Tb1 N1 121.7(11) . .
O3 Tb2 Tb1 N1 -105.1(11) 5_565 .
O3 Tb2 Tb1 N1 -30.2(10) 8_567 .
O5 Tb2 Tb1 N1 120.8(10) 3_665 .
O5 Tb2 Tb1 N1 -104.1(10) 8_567 .
O5 Tb2 Tb1 N1 8.3(11) . .
Tb1 Tb2 Tb1 N1 149.4(10) 3_665 .
Tb1 Tb2 Tb1 N1 75.9(10) 12_667 .
Tb1 Tb2 Tb1 N1 -132.8(10) 5_565 .
O3 Tb2 Tb1 O5 179.9(5) 3_665 .
O3 Tb2 Tb1 O5 38.4(5) 10_557 .
O3 Tb2 Tb1 O5 113.4(5) . .
O3 Tb2 Tb1 O5 -113.5(5) 5_565 .
O3 Tb2 Tb1 O5 -38.5(5) 8_567 .
O5 Tb2 Tb1 O5 112.42(17) 3_665 .
O5 Tb2 Tb1 O5 -112.44(17) 8_567 .
Tb1 Tb2 Tb1 O5 141.1(4) 3_665 .
Tb1 Tb2 Tb1 O5 67.5(4) 12_667 .
Tb1 Tb2 Tb1 O5 -141.1(4) 5_565 .
O3 Tb2 Tb1 C14 160.3(4) 3_665 .
O3 Tb2 Tb1 C14 93.7(5) . .
O5 Tb2 Tb1 C14 92.7(4) 3_665 .
O5 Tb2 Tb1 C14 -132.1(4) 8_567 .
O5 Tb2 Tb1 C14 -19.7(5) . .
Tb1 Tb2 Tb1 C14 121.4(4) 3_665 .
Tb1 Tb2 Tb1 C14 47.9(4) 12_667 .
Tb1 Tb2 Tb1 C14 -160.8(4) 5_565 .
O3 Tb2 O5 C14 89.9(4) 3_665 .
O3 Tb2 O5 C14 -89.9(4) 12_667 .
O3 Tb2 O5 C14 -50.4(2) 10_557 .
O3 Tb2 O5 C14 50.4(2) . .
O3 Tb2 O5 C14 129.6(2) 5_565 .
O3 Tb2 O5 C14 -129.6(2) 8_567 .
O5 Tb2 O5 C14 0.0 3_665 .
O5 Tb2 O5 C14 180.0 8_567 .
Tb1 Tb2 O5 C14 49.73(8) 3_665 .
Tb1 Tb2 O5 C14 -49.73(8) 12_667 .
Tb1 Tb2 O5 C14 130.26(8) 5_565 .
O3 Tb2 O5 Tb1 -0.1(6) 3_665 .
O3 Tb2 O5 Tb1 -179.9(3) 12_667 .
O3 Tb2 O5 Tb1 -140.4(4) 10_557 .
O3 Tb2 O5 Tb1 -39.6(3) . .
O3 Tb2 O5 Tb1 39.6(3) 5_565 .
O3 Tb2 O5 Tb1 140.4(4) 8_567 .
O5 Tb2 O5 Tb1 -90.0(3) 3_665 .
O5 Tb2 O5 Tb1 90.0(3) 8_567 .
Tb1 Tb2 O5 Tb1 -40.3(4) 3_665 .
Tb1 Tb2 O5 Tb1 -139.7(2) 12_667 .
Tb1 Tb2 O5 Tb1 40.2(4) 5_565 .
O3 Tb2 O5 Tb1 179.9(3) 3_665 10_557
O3 Tb2 O5 Tb1 0.1(6) 12_667 10_557
O3 Tb2 O5 Tb1 39.6(3) 10_557 10_557
O3 Tb2 O5 Tb1 140.4(4) . 10_557
O3 Tb2 O5 Tb1 -140.4(4) 5_565 10_557
O3 Tb2 O5 Tb1 -39.6(3) 8_567 10_557
O5 Tb2 O5 Tb1 90.0(3) 3_665 10_557
O5 Tb2 O5 Tb1 -90.0(3) 8_567 10_557
Tb1 Tb2 O5 Tb1 139.7(2) 3_665 10_557
Tb1 Tb2 O5 Tb1 40.3(4) 12_667 10_557
Tb1 Tb2 O5 Tb1 -139.7(2) 5_565 10_557
O2 Tb1 O5 C14 -42.8(11) . .
O1 Tb1 O5 C14 101.0(10) . .
O6 Tb1 O5 C14 162.0(10) . .
O4 Tb1 O5 C14 0.6(9) . .
O3 Tb1 O5 C14 -96.6(10) . .
O3 Tb1 O5 C14 -176.1(11) 5_565 .
N1 Tb1 O5 C14 46.6(11) . .
Tb2 Tb1 O5 C14 -136.4(11) . .
O2 Tb1 O5 Tb2 93.5(5) . .
O1 Tb1 O5 Tb2 -122.7(4) . .
O6 Tb1 O5 Tb2 -61.7(9) . .
O4 Tb1 O5 Tb2 136.9(6) . .
O3 Tb1 O5 Tb2 39.8(3) . .
O3 Tb1 O5 Tb2 -39.7(3) 5_565 .
N1 Tb1 O5 Tb2 -177.0(4) . .
C14 Tb1 O5 Tb2 136.4(11) . .
O2 Tb1 O4 C14 148.2(9) . .
O1 Tb1 O4 C14 -74.0(9) . .
O6 Tb1 O4 C14 -150.3(12) . .
O3 Tb1 O4 C14 68.3(9) . .
O3 Tb1 O4 C14 3.1(10) 5_565 .
N1 Tb1 O4 C14 -139.4(10) . .
O5 Tb1 O4 C14 -0.6(9) . .
Tb2 Tb1 O4 C14 28.0(9) . .
O2 Tb1 O1 C1 34.6(14) . .
O6 Tb1 O1 C1 106.8(12) . .
O4 Tb1 O1 C1 -52.4(12) . .
O3 Tb1 O1 C1 -130.6(11) . .
O3 Tb1 O1 C1 -174.3(12) 5_565 .
N1 Tb1 O1 C1 23.9(11) . .
O5 Tb1 O1 C1 -103.7(12) . .
C14 Tb1 O1 C1 -77.7(12) . .
Tb2 Tb1 O1 C1 -140.8(11) . .
O1 Tb1 O2 C13 -42.6(16) . .
O6 Tb1 O2 C13 -115.8(14) . .
O4 Tb1 O2 C13 45.3(14) . .
O3 Tb1 O2 C13 128.2(14) . .
O3 Tb1 O2 C13 -179.6(12) 5_565 .
N1 Tb1 O2 C13 -32.4(13) . .
O5 Tb1 O2 C13 78.3(14) . .
C14 Tb1 O2 C13 59.6(14) . .
Tb2 Tb1 O2 C13 132.2(13) . .
O2 Tb1 N1 C7 23.5(13) . .
O1 Tb1 N1 C7 -163.9(14) . .
O6 Tb1 N1 C7 107.9(14) . .
O4 Tb1 N1 C7 -68.1(13) . .
O3 Tb1 N1 C7 -12.4(17) . .
O3 Tb1 N1 C7 167.1(12) 5_565 .
O5 Tb1 N1 C7 -104.0(14) . .
C14 Tb1 N1 C7 -85.0(14) . .
Tb2 Tb1 N1 C7 -110.5(15) . .
O2 Tb1 N1 C6 -167.3(12) . .
O1 Tb1 N1 C6 5.2(10) . .
O6 Tb1 N1 C6 -83.0(11) . .
O4 Tb1 N1 C6 101.0(11) . .
O3 Tb1 N1 C6 156.7(10) . .
O3 Tb1 N1 C6 -23.8(14) 5_565 .
O5 Tb1 N1 C6 65.1(12) . .
C14 Tb1 N1 C6 84.2(11) . .
Tb2 Tb1 N1 C6 58.6(16) . .
O2 Tb1 O6 C16 24.2(17) . .
O1 Tb1 O6 C16 -115.7(17) . .
O4 Tb1 O6 C16 -38(2) . .
O3 Tb1 O6 C16 99.2(17) . .
O3 Tb1 O6 C16 164.7(18) 5_565 .
N1 Tb1 O6 C16 -49.1(17) . .
O5 Tb1 O6 C16 -174.5(15) . .
C14 Tb1 O6 C16 -136(2) . .
Tb2 Tb1 O6 C16 143.5(16) . .
C7 N1 C6 C1 141.7(15) . .
Tb1 N1 C6 C1 -28.9(17) . .
C7 N1 C6 C5 -100.1(16) . .
Tb1 N1 C6 C5 89.3(14) . .
Tb1 O1 C1 C6 -47.8(17) . .
Tb1 O1 C1 C2 -172.7(11) . .
N1 C6 C1 O1 46.8(19) . .
C5 C6 C1 O1 -71.9(17) . .
N1 C6 C1 C2 172.8(15) . .
C5 C6 C1 C2 54.1(19) . .
C2 C3 C4 C5 -55(2) . .
C6 N1 C7 C8 176.3(15) . .
Tb1 N1 C7 C8 -15(2) . .
C13 C8 C7 N1 -4(3) . .
C9 C8 C7 N1 176.4(15) . .
C13 C8 C9 C10 0(2) . .
C7 C8 C9 C10 179.3(16) . .
C4 C3 C2 C1 58(2) . .
O1 C1 C2 C3 65(2) . .
C6 C1 C2 C3 -58(2) . .
Tb2 O5 C14 O4 90.9(14) . 10_557
Tb1 O5 C14 O4 -179.2(14) . 10_557
Tb1 O5 C14 O4 0.9(15) 10_557 10_557
Tb2 O5 C14 O4 -90.9(14) . .
Tb1 O5 C14 O4 -0.9(15) . .
Tb1 O5 C14 O4 179.2(14) 10_557 .
Tb2 O5 C14 Tb1 -90.0(3) . .
Tb1 O5 C14 Tb1 -179.9(6) 10_557 .
Tb2 O5 C14 Tb1 90.0(3) . 10_557
Tb1 O5 C14 Tb1 179.9(6) . 10_557
Tb1 O4 C14 O5 1.0(16) . .
Tb1 O4 C14 O4 179.2(14) . 10_557
O2 Tb1 C14 O5 146.9(9) . .
O1 Tb1 C14 O5 -74.5(10) . .
O6 Tb1 C14 O5 -54(2) . .
O4 Tb1 C14 O5 -179.0(16) . .
O3 Tb1 C14 O5 74.5(10) . .
O3 Tb1 C14 O5 3.7(10) 5_565 .
N1 Tb1 C14 O5 -139.2(10) . .
Tb2 Tb1 C14 O5 32.1(9) . .
O2 Tb1 C14 O4 -34.1(10) . .
O1 Tb1 C14 O4 104.5(9) . .
O6 Tb1 C14 O4 124.9(19) . .
O3 Tb1 C14 O4 -106.5(9) . .
O3 Tb1 C14 O4 -177.3(9) 5_565 .
N1 Tb1 C14 O4 39.8(10) . .
O5 Tb1 C14 O4 179.0(16) . .
Tb2 Tb1 C14 O4 -148.9(10) . .
O2 Tb1 C14 Tb1 146.8(6) . 10_557
O1 Tb1 C14 Tb1 -74.6(7) . 10_557
O6 Tb1 C14 Tb1 -54(2) . 10_557
O4 Tb1 C14 Tb1 -179.1(15) . 10_557
O3 Tb1 C14 Tb1 74.4(7) . 10_557
O3 Tb1 C14 Tb1 3.6(8) 5_565 10_557
N1 Tb1 C14 Tb1 -139.3(7) . 10_557
O5 Tb1 C14 Tb1 -0.1(7) . 10_557
Tb2 Tb1 C14 Tb1 32.0(6) . 10_557
Tb1 O2 C13 C12 -150.8(13) . .
Tb1 O2 C13 C8 28(2) . .
C11 C12 C13 O2 179.9(16) . .
C11 C12 C13 C8 1(3) . .
C9 C8 C13 O2 179.9(14) . .
C7 C8 C13 O2 1(2) . .
C9 C8 C13 C12 -1(2) . .
C7 C8 C13 C12 179.6(16) . .
C13 C12 C11 C10 0(3) . .
C12 C11 C10 C9 -2(3) . .
C8 C9 C10 C11 1(3) . .
N1 C6 C5 C4 -171.5(15) . .
C1 C6 C5 C4 -53(2) . .
C3 C4 C5 C6 53(2) . .
O3 Tb2 O3 Tb1 -106.93(18) 3_665 .
O3 Tb2 O3 Tb1 179.0(3) 12_667 .
O3 Tb2 O3 Tb1 111.7(3) 10_557 .
O3 Tb2 O3 Tb1 -29.7(4) 5_565 .
O3 Tb2 O3 Tb1 44.3(2) 8_567 .
O5 Tb2 O3 Tb1 179.1(4) 3_665 .
O5 Tb2 O3 Tb1 -68.2(5) 8_567 .
O5 Tb2 O3 Tb1 44.4(3) . .
Tb1 Tb2 O3 Tb1 -136.6(5) 3_665 .
Tb1 Tb2 O3 Tb1 150.7(2) 12_667 .
Tb1 Tb2 O3 Tb1 -68.3(3) 5_565 .
O3 Tb2 O3 Tb1 29.7(4) 3_665 3_665
O3 Tb2 O3 Tb1 -44.4(2) 12_667 3_665
O3 Tb2 O3 Tb1 -111.7(3) 10_557 3_665
O3 Tb2 O3 Tb1 106.89(19) 5_565 3_665
O3 Tb2 O3 Tb1 -179.0(3) 8_567 3_665
O5 Tb2 O3 Tb1 -44.3(3) 3_665 3_665
O5 Tb2 O3 Tb1 68.4(5) 8_567 3_665
O5 Tb2 O3 Tb1 -179.0(4) . 3_665
Tb1 Tb2 O3 Tb1 -72.6(3) 12_667 3_665
Tb1 Tb2 O3 Tb1 68.3(3) 5_565 3_665
O2 Tb1 O3 Tb2 174.7(4) . .
O1 Tb1 O3 Tb2 -15.4(7) . .
O6 Tb1 O3 Tb2 98.2(4) . .
O4 Tb1 O3 Tb2 -96.2(3) . .
O3 Tb1 O3 Tb2 29.7(4) 5_565 .
N1 Tb1 O3 Tb2 -150.7(6) . .
O5 Tb1 O3 Tb2 -43.6(4) . .
C14 Tb1 O3 Tb2 -70.9(4) . .
O2 Tb1 O3 Tb1 63.6(5) . 3_665
O1 Tb1 O3 Tb1 -126.5(5) . 3_665
O6 Tb1 O3 Tb1 -12.9(6) . 3_665
O4 Tb1 O3 Tb1 152.7(5) . 3_665
O3 Tb1 O3 Tb1 -81.4(5) 5_565 3_665
N1 Tb1 O3 Tb1 98.2(8) . 3_665
O5 Tb1 O3 Tb1 -154.7(6) . 3_665
C14 Tb1 O3 Tb1 178.0(6) . 3_665
Tb2 Tb1 O3 Tb1 -111.1(6) . 3_665
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 0.000 0.000 7 0 ' '
2 0.000 0.000 0.250 485 186 ' '
3 0.000 0.000 0.500 7 0 ' '
4 0.000 0.000 0.750 485 186 ' '
5 0.333 0.667 0.250 40 34 ' '
6 0.667 0.333 0.750 40 34 ' '
