#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:42:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180214 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110033.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_7110033
loop_
_publ_author_name
'Yun-Nan Gong'
'Long Jiang'
'Tong-Bu Lu'
_publ_section_title
;
 A highly stable dynamic fluorescent metal-organic framework for selective
 sensing of nitroaromatic explosives
;
_journal_name_full               Chem.Commun.
_journal_page_first              11113
_journal_paper_doi               10.1039/c3cc46530f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C21 H9 O6 Tb1, (H2 O), 2(C H4 O), 6(C H4 O)'
_chemical_formula_sum            'C29 H43 O15 Tb'
_chemical_formula_weight         790.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.887(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.7463(2)
_cell_length_b                   16.9612(2)
_cell_length_c                   25.1036(2)
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.3132
_cell_measurement_theta_min      3.2834
_cell_volume                     9397.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'omiga scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27753
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    7.823
_exptl_absorpt_correction_T_max  0.2554
_exptl_absorpt_correction_T_min  0.1953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
Six Methanol molecules are highly disordered. 
Therefore, the SQUEEZE routine of PLATON was applied.
The final formula was calculated from the TGA combined 
with elemental analysis data.

;
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1036P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                5399
_reflns_number_total             7567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46530f.txt
_cod_data_source_block           1a
_cod_original_cell_volume        9397.64(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2839(3) 0.8564(4) 0.1547(3) 0.0385(15) Uani 1 1 d .
C2 C 0.3078(3) 0.8104(4) 0.2115(3) 0.0430(17) Uani 1 1 d .
C3 C 0.3687(2) 0.8124(4) 0.2494(2) 0.0320(14) Uani 1 1 d .
H3 H 0.3940 0.8458 0.2399 0.038 Uiso 1 1 calc R
C4 C 0.3952(2) 0.7664(4) 0.3020(3) 0.0345(14) Uani 1 1 d .
C5 C 0.3567(3) 0.7167(4) 0.3160(3) 0.0370(15) Uani 1 1 d .
C6 C 0.2943(3) 0.7211(4) 0.2785(3) 0.0435(17) Uani 1 1 d .
H6 H 0.2674 0.6924 0.2888 0.052 Uiso 1 1 calc R
C7 C 0.2712(3) 0.7656(4) 0.2276(3) 0.0468(17) Uani 1 1 d .
H7 H 0.2287 0.7656 0.2027 0.056 Uiso 1 1 calc R
C8 C 0.3305(3) 0.5070(5) 0.4433(3) 0.0467(17) Uani 1 1 d .
C9 C 0.3691(3) 0.5651(5) 0.4293(4) 0.0500(18) Uani 1 1 d .
C10 C 0.3457(3) 0.6165(4) 0.3831(3) 0.0404(16) Uani 1 1 d .
H10 H 0.3029 0.6200 0.3603 0.048 Uiso 1 1 calc R
C11 C 0.3824(3) 0.6646(4) 0.3678(3) 0.0387(15) Uani 1 1 d .
C12 C 0.4459(3) 0.6612(4) 0.4025(3) 0.0437(17) Uani 1 1 d .
C13 C 0.4686(3) 0.6077(5) 0.4505(4) 0.059(2) Uani 1 1 d .
H13 H 0.5112 0.6041 0.4742 0.070 Uiso 1 1 calc R
C14 C 0.4325(3) 0.5613(5) 0.4644(4) 0.059(2) Uani 1 1 d .
H14 H 0.4496 0.5265 0.4976 0.071 Uiso 1 1 calc R
C15 C 0.6550(3) 0.7485(4) 0.4464(3) 0.0313(13) Uani 1 1 d .
C16 C 0.5869(3) 0.7546(4) 0.4092(3) 0.0353(14) Uani 1 1 d .
C17 C 0.5491(2) 0.7075(4) 0.4220(3) 0.0302(13) Uani 1 1 d .
H17 H 0.5663 0.6722 0.4549 0.036 Uiso 1 1 calc R
C18 C 0.4852(2) 0.7101(4) 0.3875(3) 0.0360(15) Uani 1 1 d .
C19 C 0.4606(2) 0.7637(4) 0.3391(3) 0.0323(13) Uani 1 1 d .
C20 C 0.5012(3) 0.8119(4) 0.3283(3) 0.0440(17) Uani 1 1 d .
H20 H 0.4851 0.8474 0.2955 0.053 Uiso 1 1 calc R
C21 C 0.5624(3) 0.8098(4) 0.3627(3) 0.0388(15) Uani 1 1 d .
H21 H 0.5880 0.8452 0.3553 0.047 Uiso 1 1 calc R
C22 C 0.1887(6) 1.0708(7) -0.0557(6) 0.105(3) Uani 1 1 d DU
H22A H 0.1457 1.0748 -0.0658 0.158 Uiso 1 1 calc R
H22B H 0.1956 1.0939 -0.0879 0.158 Uiso 1 1 calc R
H22C H 0.2129 1.0992 -0.0184 0.158 Uiso 1 1 calc R
C23 C 0.2976(4) 0.8663(5) -0.0762(4) 0.071(2) Uani 1 1 d DU
H23A H 0.3042 0.9233 -0.0758 0.107 Uiso 1 1 calc R
H23B H 0.2803 0.8469 -0.1174 0.107 Uiso 1 1 calc R
H23C H 0.3364 0.8399 -0.0523 0.107 Uiso 1 1 calc R
O1 O 0.31518(17) 0.9058(2) 0.14539(18) 0.0331(9) Uani 1 1 d .
O2 O 0.23106(19) 0.8386(3) 0.1144(2) 0.0534(13) Uani 1 1 d .
O3 O 0.27378(17) 0.5241(2) 0.42350(19) 0.0382(10) Uani 1 1 d .
O4 O 0.35255(19) 0.4496(3) 0.4748(3) 0.0601(15) Uani 1 1 d .
O5 O 0.67291(17) 0.6953(3) 0.4847(2) 0.0401(10) Uani 1 1 d .
O6 O 0.6883(2) 0.7914(3) 0.4361(2) 0.0551(14) Uani 1 1 d .
O7 O 0.2057(2) 0.9926(4) -0.0488(2) 0.0788(16) Uani 1 1 d DU
H7A H 0.2303 0.9851 -0.0629 0.118 Uiso 1 1 d RD
O8 O 0.2582(2) 0.8505(3) -0.0524(2) 0.0555(13) Uani 1 1 d DU
H8 H 0.2558 0.8030 -0.0443 0.083 Uiso 1 1 d RD
O1W O 0.3284(2) 0.9771(4) 0.04148(19) 0.0669(15) Uani 1 1 d DU
H1A H 0.3632 0.9884 0.0695 0.100 Uiso 1 1 d RD
H1B H 0.3246 0.9969 0.0089 0.100 Uiso 1 1 d RD
Tb1 Tb 0.244643(13) 0.90125(2) 0.034433(14) 0.02886(16) Uani 1 1 d D
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'
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
O1 C1 O2 121.2(6) . .
O1 C1 C2 121.6(5) . .
O2 C1 C2 117.0(6) . .
O1 C1 Tb1 63.7(3) . .
O2 C1 Tb1 58.9(3) . .
C2 C1 Tb1 163.3(5) . .
C3 C2 C7 118.3(6) . .
C3 C2 C1 119.0(6) . .
C7 C2 C1 122.7(6) . .
C2 C3 C4 122.2(5) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C3 C4 C5 118.5(5) . .
C3 C4 C19 121.6(5) . .
C5 C4 C19 119.7(6) . .
C6 C5 C4 117.3(6) . .
C6 C5 C11 122.4(5) . .
C4 C5 C11 120.4(5) . .
C7 C6 C5 121.8(6) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C2 121.7(6) . .
C6 C7 H7 119.1 . .
C2 C7 H7 119.1 . .
O4 C8 O3 121.3(6) . .
O4 C8 C9 121.7(6) . .
O3 C8 C9 116.9(6) . .
O4 C8 Tb1 60.2(3) . 4_545
O3 C8 Tb1 61.3(3) . 4_545
C9 C8 Tb1 178.0(5) . 4_545
C10 C9 C14 119.2(6) . .
C10 C9 C8 123.0(6) . .
C14 C9 C8 117.7(6) . .
C9 C10 C11 122.1(6) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C10 C11 C12 119.1(6) . .
C10 C11 C5 121.5(5) . .
C12 C11 C5 119.4(5) . .
C13 C12 C11 117.3(6) . .
C13 C12 C18 122.3(6) . .
C11 C12 C18 120.3(6) . .
C14 C13 C12 122.8(6) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C13 C14 C9 119.4(7) . .
C13 C14 H14 120.3 . .
C9 C14 H14 120.3 . .
O6 C15 O5 124.1(5) . .
O6 C15 C16 120.1(5) . .
O5 C15 C16 115.8(5) . .
C17 C16 C21 120.0(6) . .
C17 C16 C15 120.0(6) . .
C21 C16 C15 120.0(5) . .
C16 C17 C18 121.8(6) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C19 C18 C17 118.2(5) . .
C19 C18 C12 120.6(5) . .
C17 C18 C12 121.1(6) . .
C20 C19 C18 117.9(5) . .
C20 C19 C4 122.7(5) . .
C18 C19 C4 119.4(5) . .
C21 C20 C19 123.1(6) . .
C21 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
C20 C21 C16 118.9(6) . .
C20 C21 H21 120.6 . .
C16 C21 H21 120.6 . .
O7 C22 H22A 109.5 . .
O7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O8 C23 H23A 109.5 . .
O8 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O8 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C1 O1 Tb1 90.5(3) . .
C1 O2 Tb1 94.3(4) . .
C8 O3 Tb1 91.4(4) . 4_545
C8 O4 Tb1 94.3(4) . 4_545
C15 O5 Tb1 147.8(4) . 8_566
C15 O6 Tb1 148.1(5) . 2_655
C22 O7 Tb1 134.7(6) . .
C22 O7 H7A 109.3 . .
Tb1 O7 H7A 100.6 . .
C23 O8 Tb1 135.2(5) . .
C23 O8 H8 115.5 . .
Tb1 O8 H8 93.9 . .
Tb1 O1W H1A 134.9 . .
Tb1 O1W H1B 115.4 . .
H1A O1W H1B 109.7 . .
O5 Tb1 O1W 148.29(17) 8_465 .
O5 Tb1 O6 82.59(17) 8_465 2_655
O1W Tb1 O6 86.47(19) . 2_655
O5 Tb1 O7 94.47(18) 8_465 .
O1W Tb1 O7 73.24(13) . .
O6 Tb1 O7 135.9(2) 2_655 .
O5 Tb1 O2 77.16(16) 8_465 .
O1W Tb1 O2 128.17(15) . .
O6 Tb1 O2 74.79(19) 2_655 .
O7 Tb1 O2 147.56(19) . .
O5 Tb1 O4 72.92(15) 8_465 4
O1W Tb1 O4 127.68(19) . 4
O6 Tb1 O4 143.9(2) 2_655 4
O7 Tb1 O4 73.4(2) . 4
O2 Tb1 O4 74.22(19) . 4
O5 Tb1 O3 125.54(13) 8_465 4
O1W Tb1 O3 80.51(17) . 4
O6 Tb1 O3 139.93(14) 2_655 4
O7 Tb1 O3 75.59(18) . 4
O2 Tb1 O3 83.94(17) . 4
O4 Tb1 O3 52.78(14) 4 4
O5 Tb1 O8 70.13(15) 8_465 .
O1W Tb1 O8 78.16(17) . .
O6 Tb1 O8 69.66(17) 2_655 .
O7 Tb1 O8 68.06(19) . .
O2 Tb1 O8 133.91(19) . .
O4 Tb1 O8 123.01(18) 4 .
O3 Tb1 O8 141.77(16) 4 .
O5 Tb1 O1 126.31(15) 8_465 .
O1W Tb1 O1 75.98(14) . .
O6 Tb1 O1 69.19(14) 2_655 .
O7 Tb1 O1 137.44(17) . .
O2 Tb1 O1 52.22(14) . .
O4 Tb1 O1 104.66(16) 4 .
O3 Tb1 O1 70.91(13) 4 .
O8 Tb1 O1 132.14(15) . .
O5 Tb1 C8 98.24(18) 8_465 4
O1W Tb1 C8 105.8(2) . 4
O6 Tb1 C8 150.1(2) 2_655 4
O7 Tb1 C8 73.9(2) . 4
O2 Tb1 C8 76.3(2) . 4
O4 Tb1 C8 25.53(17) 4 4
O3 Tb1 C8 27.31(17) 4 4
O8 Tb1 C8 138.81(18) . 4
O1 Tb1 C8 87.19(16) . 4
O5 Tb1 C1 101.22(18) 8_465 .
O1W Tb1 C1 101.49(17) . .
O6 Tb1 C1 66.56(18) 2_655 .
O7 Tb1 C1 154.7(2) . .
O2 Tb1 C1 26.76(17) . .
O4 Tb1 C1 92.3(2) 4 .
O3 Tb1 C1 79.13(17) 4 .
O8 Tb1 C1 136.14(19) . .
O1 Tb1 C1 25.85(16) . .
C8 Tb1 C1 84.2(2) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.232(8) .
C1 O2 1.276(7) .
C1 C2 1.494(9) .
C1 Tb1 2.825(6) .
C2 C3 1.371(8) .
C2 C7 1.377(9) .
C3 C4 1.415(9) .
C3 H3 0.9500 .
C4 C5 1.428(8) .
C4 C19 1.458(8) .
C5 C6 1.400(8) .
C5 C11 1.458(9) .
C6 C7 1.367(10) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O4 1.217(8) .
C8 O3 1.292(8) .
C8 C9 1.519(9) .
C8 Tb1 2.816(6) 4_545
C9 C10 1.354(10) .
C9 C14 1.412(9) .
C10 C11 1.398(9) .
C10 H10 0.9500 .
C11 C12 1.411(9) .
C12 C13 1.407(10) .
C12 C18 1.453(8) .
C13 C14 1.349(10) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O6 1.212(7) .
C15 O5 1.245(7) .
C15 C16 1.517(8) .
C16 C17 1.374(8) .
C16 C21 1.402(9) .
C17 C18 1.419(8) .
C17 H17 0.9500 .
C18 C19 1.416(9) .
C19 C20 1.415(9) .
C20 C21 1.362(8) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 O7 1.379(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O8 1.380(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O1 Tb1 2.533(4) .
O2 Tb1 2.427(5) .
O3 Tb1 2.470(4) 4_545
O4 Tb1 2.451(4) 4_545
O5 Tb1 2.321(4) 8_566
O6 Tb1 2.380(4) 2_655
O7 Tb1 2.423(5) .
O7 H7A 0.8400 .
O8 Tb1 2.503(4) .
O8 H8 0.8400 .
O1W Tb1 2.378(5) .
O1W H1A 0.8501 .
O1W H1B 0.8500 .
Tb1 O5 2.321(4) 8_465
Tb1 O6 2.380(4) 2_655
Tb1 O4 2.451(4) 4
Tb1 O3 2.470(4) 4
Tb1 C8 2.816(6) 4
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
O1 C1 C2 C3 -12.1(10) . .
O2 C1 C2 C3 163.3(7) . .
Tb1 C1 C2 C3 91.8(16) . .
O1 C1 C2 C7 168.1(7) . .
O2 C1 C2 C7 -16.5(10) . .
Tb1 C1 C2 C7 -88.0(16) . .
C7 C2 C3 C4 4.0(10) . .
C1 C2 C3 C4 -175.8(6) . .
C2 C3 C4 C5 -0.3(10) . .
C2 C3 C4 C19 174.5(6) . .
C3 C4 C5 C6 -4.5(9) . .
C19 C4 C5 C6 -179.4(6) . .
C3 C4 C5 C11 176.2(6) . .
C19 C4 C5 C11 1.2(10) . .
C4 C5 C6 C7 5.8(11) . .
C11 C5 C6 C7 -174.9(7) . .
C5 C6 C7 C2 -2.2(12) . .
C3 C2 C7 C6 -2.8(11) . .
C1 C2 C7 C6 176.9(7) . .
O4 C8 C9 C10 162.0(8) . .
O3 C8 C9 C10 -22.6(11) . .
Tb1 C8 C9 C10 5(17) 4_545 .
O4 C8 C9 C14 -14.4(12) . .
O3 C8 C9 C14 161.1(7) . .
Tb1 C8 C9 C14 -172(16) 4_545 .
C14 C9 C10 C11 2.0(12) . .
C8 C9 C10 C11 -174.3(7) . .
C9 C10 C11 C12 -1.9(11) . .
C9 C10 C11 C5 176.7(7) . .
C6 C5 C11 C10 -0.6(11) . .
C4 C5 C11 C10 178.7(7) . .
C6 C5 C11 C12 178.0(7) . .
C4 C5 C11 C12 -2.7(10) . .
C10 C11 C12 C13 1.2(11) . .
C5 C11 C12 C13 -177.5(7) . .
C10 C11 C12 C18 179.6(7) . .
C5 C11 C12 C18 1.0(10) . .
C11 C12 C13 C14 -0.7(13) . .
C18 C12 C13 C14 -179.1(8) . .
C12 C13 C14 C9 0.9(14) . .
C10 C9 C14 C13 -1.5(13) . .
C8 C9 C14 C13 175.0(8) . .
O6 C15 C16 C17 -178.2(6) . .
O5 C15 C16 C17 5.4(9) . .
O6 C15 C16 C21 -0.1(10) . .
O5 C15 C16 C21 -176.5(6) . .
C21 C16 C17 C18 3.2(10) . .
C15 C16 C17 C18 -178.7(6) . .
C16 C17 C18 C19 -0.7(10) . .
C16 C17 C18 C12 -178.5(6) . .
C13 C12 C18 C19 -179.4(7) . .
C11 C12 C18 C19 2.2(11) . .
C13 C12 C18 C17 -1.7(11) . .
C11 C12 C18 C17 179.9(6) . .
C17 C18 C19 C20 -0.3(9) . .
C12 C18 C19 C20 177.5(7) . .
C17 C18 C19 C4 178.6(6) . .
C12 C18 C19 C4 -3.7(10) . .
C3 C4 C19 C20 5.9(10) . .
C5 C4 C19 C20 -179.3(7) . .
C3 C4 C19 C18 -172.9(6) . .
C5 C4 C19 C18 1.9(9) . .
C18 C19 C20 C21 -1.2(11) . .
C4 C19 C20 C21 -180.0(7) . .
C19 C20 C21 C16 3.6(11) . .
C17 C16 C21 C20 -4.5(10) . .
C15 C16 C21 C20 177.3(6) . .
O2 C1 O1 Tb1 -13.4(6) . .
C2 C1 O1 Tb1 161.9(6) . .
O1 C1 O2 Tb1 14.0(7) . .
C2 C1 O2 Tb1 -161.4(5) . .
O4 C8 O3 Tb1 -5.6(7) . 4_545
C9 C8 O3 Tb1 178.9(6) . 4_545
O3 C8 O4 Tb1 5.6(7) . 4_545
C9 C8 O4 Tb1 -179.1(6) . 4_545
O6 C15 O5 Tb1 -34.2(12) . 8_566
C16 C15 O5 Tb1 142.0(6) . 8_566
O5 C15 O6 Tb1 -76.4(11) . 2_655
C16 C15 O6 Tb1 107.5(8) . 2_655
C22 O7 Tb1 O5 128.5(10) . 8_465
C22 O7 Tb1 O1W -81.3(10) . .
C22 O7 Tb1 O6 -147.6(9) . 2_655
C22 O7 Tb1 O2 55.5(11) . .
C22 O7 Tb1 O4 57.8(10) . 4
C22 O7 Tb1 O3 2.9(10) . 4
C22 O7 Tb1 O8 -165.0(10) . .
C22 O7 Tb1 O1 -35.9(11) . .
C22 O7 Tb1 C8 31.2(10) . 4
C22 O7 Tb1 C1 0.0(12) . .
C1 O2 Tb1 O5 153.6(4) . 8_465
C1 O2 Tb1 O1W -4.9(5) . .
C1 O2 Tb1 O6 67.9(4) . 2_655
C1 O2 Tb1 O7 -128.5(4) . .
C1 O2 Tb1 O4 -130.8(4) . 4
C1 O2 Tb1 O3 -77.8(4) . 4
C1 O2 Tb1 O8 108.3(4) . .
C1 O2 Tb1 O1 -7.3(4) . .
C1 O2 Tb1 C8 -104.5(4) . 4
C23 O8 Tb1 O5 -179.5(7) . 8_465
C23 O8 Tb1 O1W 0.3(7) . .
C23 O8 Tb1 O6 -90.3(7) . 2_655
C23 O8 Tb1 O7 76.9(7) . .
C23 O8 Tb1 O2 -132.1(7) . .
C23 O8 Tb1 O4 127.8(7) . 4
C23 O8 Tb1 O3 57.8(8) . 4
C23 O8 Tb1 O1 -58.1(7) . .
C23 O8 Tb1 C8 100.9(7) . 4
C23 O8 Tb1 C1 -94.0(7) . .
C1 O1 Tb1 O5 -15.7(4) . 8_465
C1 O1 Tb1 O1W -170.5(4) . .
C1 O1 Tb1 O6 -79.0(4) . 2_655
C1 O1 Tb1 O7 144.8(4) . .
C1 O1 Tb1 O2 7.6(4) . .
C1 O1 Tb1 O4 63.6(4) . 4
C1 O1 Tb1 O3 104.9(4) . 4
C1 O1 Tb1 O8 -111.3(4) . .
C1 O1 Tb1 C8 82.4(4) . 4
O1 C1 Tb1 O5 167.1(3) . 8_465
O2 C1 Tb1 O5 -26.2(4) . 8_465
C2 C1 Tb1 O5 54.4(15) . 8_465
O1 C1 Tb1 O1W 9.4(4) . .
O2 C1 Tb1 O1W 176.0(4) . .
C2 C1 Tb1 O1W -103.4(15) . .
O1 C1 Tb1 O6 90.4(4) . 2_655
O2 C1 Tb1 O6 -103.0(4) . 2_655
C2 C1 Tb1 O6 -22.4(15) . 2_655
O1 C1 Tb1 O7 -65.6(6) . .
O2 C1 Tb1 O7 101.0(6) . .
C2 C1 Tb1 O7 -178.4(13) . .
O1 C1 Tb1 O2 -166.6(7) . .
C2 C1 Tb1 O2 80.6(16) . .
O1 C1 Tb1 O4 -119.8(4) . 4
O2 C1 Tb1 O4 46.8(4) . 4
C2 C1 Tb1 O4 127.4(15) . 4
O1 C1 Tb1 O3 -68.5(4) . 4
O2 C1 Tb1 O3 98.2(4) . 4
C2 C1 Tb1 O3 178.8(15) . 4
O1 C1 Tb1 O8 94.2(4) . .
O2 C1 Tb1 O8 -99.2(4) . .
C2 C1 Tb1 O8 -18.6(17) . .
O2 C1 Tb1 O1 166.6(7) . .
C2 C1 Tb1 O1 -112.8(16) . .
O1 C1 Tb1 C8 -95.6(4) . 4
O2 C1 Tb1 C8 71.0(4) . 4
C2 C1 Tb1 C8 151.6(15) . 4
