#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:20:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230230.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_7230230
loop_
_publ_author_name
'An, Yan-Yan'
'Lu, Li-Ping'
'Feng, Si-Si'
'Zhu, Miao-Li'
_publ_section_title
;
 Efficient pure white light emission based on a three-component
 La:Eu,Tb-doped luminescent lanthanide metal--organic framework
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2043
_journal_paper_doi               10.1039/C8CE00008E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '[Tb(C16H9O7)(C3H7ON)(CHOOH)]??H2O'
_chemical_formula_sum            'C20 H20 N O11 Tb'
_chemical_formula_weight         609.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-11 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.214(6)
_cell_length_b                   14.429(3)
_cell_length_c                   13.411(3)
_cell_measurement_reflns_used    27014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      1.58
_cell_volume                     5363(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_number            5268
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.615
_exptl_absorpt_coefficient_mu    2.660
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.458
_refine_diff_density_min         -3.774
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.0195(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1892P)²+18.2264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5109
_reflns_number_total             5268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00008e2.cif
_cod_data_source_block           6-B-A6-Tb-15
_cod_depositor_comments
'Adding full bibliography for 7230226--7230238.cif.'
_cod_original_cell_volume        5363.5(19)
_cod_database_code               7230230
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.777
loop_
_space_group_symop_operation_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_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 0.31877(2) 0.71218(2) 0.04889(2) 0.0344(3) Uani 1 1 d . . . . .
O1 O 0.26643(16) 0.6552(3) 0.1534(3) 0.0413(9) Uani 1 1 d . . . . .
O2 O 0.1943(2) 0.7254(3) 0.1164(4) 0.0416(11) Uani 1 1 d . . . . .
O3 O 0.29631(16) 0.4255(3) 0.4450(4) 0.0438(10) Uani 1 1 d . . . . .
O4 O 0.23334(15) 0.3382(3) 0.4496(3) 0.0366(9) Uani 1 1 d . . . . .
O5 O 0.07761(19) 0.6490(3) 0.3544(5) 0.0573(13) Uani 1 1 d . U . . .
O6 O -0.10581(16) 0.8226(3) 0.4937(4) 0.0441(10) Uani 1 1 d . . . . .
O7 O -0.11492(17) 0.6767(3) 0.5367(4) 0.0473(11) Uani 1 1 d . . . . .
C1 C 0.2057(2) 0.6063(4) 0.2406(5) 0.0374(11) Uani 1 1 d . . . . .
C2 C 0.2367(2) 0.5431(4) 0.2975(5) 0.0395(12) Uani 1 1 d . . . . .
H2 H 0.269687 0.540819 0.291247 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2194(2) 0.4829(4) 0.3637(4) 0.0373(11) Uani 1 1 d . . . . .
C4 C 0.1709(2) 0.4872(4) 0.3750(5) 0.0386(12) Uani 1 1 d . . . . .
H4 H 0.159144 0.445530 0.419497 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1406(2) 0.5518(4) 0.3215(5) 0.0399(13) Uani 1 1 d . . . . .
C6 C 0.1574(2) 0.6107(4) 0.2525(4) 0.0389(12) Uani 1 1 d . . . . .
H6 H 0.136025 0.653620 0.213687 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2237(2) 0.6678(4) 0.1641(4) 0.0371(11) Uani 1 1 d . . . . .
C8 C 0.2522(2) 0.4115(4) 0.4222(5) 0.0390(12) Uani 1 1 d . . . . .
C9 C 0.0884(2) 0.5548(4) 0.3336(5) 0.0433(13) Uani 1 1 d . . . . .
H9A H 0.067175 0.533237 0.270666 0.052 Uiso 1 1 calc R U . . .
H9B H 0.083448 0.514145 0.390249 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0350(3) 0.6647(5) 0.3861(6) 0.0495(16) Uani 1 1 d . U . . .
C11 C 0.0249(3) 0.7577(7) 0.4010(10) 0.071(3) Uani 1 1 d . U . . .
H11 H 0.045714 0.804904 0.384828 0.085 Uiso 1 1 calc R U . . .
C12 C -0.0161(4) 0.7807(5) 0.4399(9) 0.065(2) Uani 1 1 d . U . . .
H12 H -0.022210 0.843865 0.452927 0.078 Uiso 1 1 calc R U . . .
C13 C -0.0482(3) 0.7130(4) 0.4601(6) 0.0440(16) Uani 1 1 d . . . . .
C14 C -0.0379(2) 0.6220(4) 0.4410(5) 0.0426(13) Uani 1 1 d . . . . .
H14 H -0.059925 0.575128 0.452480 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0032(2) 0.5962(4) 0.4058(5) 0.0451(13) Uani 1 1 d . . . . .
H15 H 0.009664 0.532719 0.395222 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0919(2) 0.7388(5) 0.5002(5) 0.0402(12) Uani 1 1 d . . . . .
O8 O 0.3453(3) 0.7782(4) 0.2148(6) 0.0608(17) Uani 0.5 1 d . U P A 1
C17 C 0.3355(4) 0.7505(9) 0.2964(8) 0.081(3) Uani 0.5 1 d . U P A 1
H17 H 0.324375 0.688432 0.297858 0.097 Uiso 0.5 1 calc R U P A 1
N1 N 0.3391(5) 0.7985(9) 0.3811(10) 0.118(4) Uani 0.5 1 d . U P A 1
C18 C 0.3575(7) 0.8929(10) 0.3910(10) 0.062(4) Uani 0.5 1 d . U P A 1
H18A H 0.392831 0.891559 0.407191 0.094 Uiso 0.5 1 calc R U P A 1
H18B H 0.345101 0.924554 0.445424 0.094 Uiso 0.5 1 calc R U P A 1
H18C H 0.346966 0.926058 0.326900 0.094 Uiso 0.5 1 calc R U P A 1
C19 C 0.3288(9) 0.760(2) 0.4817(17) 0.081(5) Uani 0.5 1 d . U P A 1
H19A H 0.299289 0.787578 0.496479 0.122 Uiso 0.5 1 calc R U P A 1
H19B H 0.355937 0.773961 0.536587 0.122 Uiso 0.5 1 calc R U P A 1
H19C H 0.324746 0.692147 0.475998 0.122 Uiso 0.5 1 calc R U P A 1
O9 O 0.3586(2) 0.5920(4) 0.1534(6) 0.0695(16) Uani 0.5 1 d . U P A 1
N2 N 0.3703(4) 0.4544(7) 0.2352(8) 0.102(3) Uani 0.5 1 d . U P A 1
C20 C 0.3491(4) 0.5116(6) 0.1585(7) 0.067(2) Uani 0.5 1 d . U P A 1
H20 H 0.325464 0.485921 0.106078 0.080 Uiso 0.5 1 calc R U P A 1
C21 C 0.3975(7) 0.4980(13) 0.3308(15) 0.073(4) Uani 0.5 1 d . U P A 1
H21A H 0.431692 0.481673 0.339464 0.109 Uiso 0.5 1 calc R U P A 1
H21B H 0.384436 0.475239 0.389102 0.109 Uiso 0.5 1 calc R U P A 1
H21C H 0.393910 0.565527 0.326344 0.109 Uiso 0.5 1 calc R U P A 1
C22 C 0.3574(7) 0.3592(8) 0.2365(9) 0.053(3) Uani 0.5 1 d . U P A 1
H22A H 0.322977 0.352102 0.208104 0.079 Uiso 0.5 1 calc R U P A 1
H22B H 0.363926 0.336421 0.306617 0.079 Uiso 0.5 1 calc R U P A 1
H22C H 0.376376 0.323403 0.195834 0.079 Uiso 0.5 1 calc R U P A 1
O8A O 0.3453(3) 0.7782(4) 0.2148(6) 0.0608(17) Uani 0.5 1 d . . P A 2
C17A C 0.3355(4) 0.7505(9) 0.2964(8) 0.081(3) Uani 0.5 1 d . U P A 2
H17A H 0.324375 0.688432 0.297858 0.097 Uiso 0.5 1 calc R U P A 2
O10A O 0.3391(5) 0.7985(9) 0.3811(10) 0.118(4) Uani 0.5 1 d . . P A 2
O9A O 0.3586(2) 0.5920(4) 0.1534(6) 0.0695(16) Uani 0.5 1 d . . P A 2
C20A C 0.3491(4) 0.5116(6) 0.1585(7) 0.067(2) Uani 0.5 1 d . . P A 2
H20A H 0.325464 0.485921 0.106078 0.080 Uiso 0.5 1 calc R U P A 2
O11A O 0.3703(4) 0.4544(7) 0.2352(8) 0.102(3) Uani 0.5 1 d . U P A 2
O12 O 0.0475(10) 0.008(2) 0.433(2) 0.160(9) Uiso 0.5 1 d . . P . .
O13 O 1.000000 0.7462(12) 0.750000 0.109(4) Uiso 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1140 4.1650 '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
O4 Tb1 O2 73.92(16) 4 7_565
O4 Tb1 O1 78.62(14) 4 .
O2 Tb1 O1 133.21(18) 7_565 .
O4 Tb1 O9 142.25(19) 4 .
O2 Tb1 O9 143.8(2) 7_565 .
O1 Tb1 O9 71.07(18) . .
O4 Tb1 O9A 142.25(19) 4 .
O2 Tb1 O9A 143.8(2) 7_565 .
O1 Tb1 O9A 71.07(18) . .
O4 Tb1 O8A 76.8(2) 4 .
O2 Tb1 O8A 133.2(2) 7_565 .
O1 Tb1 O8A 73.2(2) . .
O9A Tb1 O8A 73.3(2) . .
O4 Tb1 O8 76.8(2) 4 .
O2 Tb1 O8 133.2(2) 7_565 .
O1 Tb1 O8 73.2(2) . .
O9 Tb1 O8 73.3(2) . .
O4 Tb1 O6 138.54(15) 4 8_565
O2 Tb1 O6 77.58(18) 7_565 8_565
O1 Tb1 O6 141.90(16) . 8_565
O9 Tb1 O6 71.61(19) . 8_565
O8 Tb1 O6 102.9(2) . 8_565
O4 Tb1 O3 122.72(15) 4 6_565
O2 Tb1 O3 78.21(17) 7_565 6_565
O1 Tb1 O3 86.04(15) . 6_565
O9 Tb1 O3 77.7(2) . 6_565
O8 Tb1 O3 148.46(18) . 6_565
O6 Tb1 O3 78.87(15) 8_565 6_565
O4 Tb1 O7 88.91(14) 4 8_565
O2 Tb1 O7 71.33(19) 7_565 8_565
O1 Tb1 O7 145.30(16) . 8_565
O9 Tb1 O7 103.3(2) . 8_565
O8 Tb1 O7 72.5(2) . 8_565
O6 Tb1 O7 53.32(15) 8_565 8_565
O3 Tb1 O7 127.15(15) 6_565 8_565
O4 Tb1 O4 72.63(15) 4 6_565
O2 Tb1 O4 70.25(16) 7_565 6_565
O1 Tb1 O4 65.72(14) . 6_565
O9 Tb1 O4 112.6(2) . 6_565
O8 Tb1 O4 132.4(2) . 6_565
O6 Tb1 O4 124.09(15) 8_565 6_565
O3 Tb1 O4 50.97(14) 6_565 6_565
O7 Tb1 O4 140.63(16) 8_565 6_565
O4 Tb1 C16 113.48(17) 4 8_565
O2 Tb1 C16 71.0(2) 7_565 8_565
O1 Tb1 C16 155.75(18) . 8_565
O9 Tb1 C16 88.6(2) . 8_565
O9A Tb1 C16 88.6(2) . 8_565
O8A Tb1 C16 88.7(2) . 8_565
O8 Tb1 C16 88.7(2) . 8_565
O6 Tb1 C16 26.81(19) 8_565 8_565
O3 Tb1 C16 102.74(17) 6_565 8_565
O7 Tb1 C16 26.60(18) 8_565 8_565
O4 Tb1 C16 136.84(16) 6_565 8_565
C7 O1 Tb1 137.5(4) . .
C7 O2 Tb1 134.6(4) . 7_565
C8 O3 Tb1 98.6(4) . 6_566
C8 O4 Tb1 161.4(4) . 4_545
C8 O4 Tb1 89.0(4) . 6_566
Tb1 O4 Tb1 107.37(15) 4_545 6_566
C10 O5 C9 116.7(5) . .
C16 O6 Tb1 93.4(4) . 8_466
C16 O7 Tb1 90.9(4) . 8_466
C2 C1 C6 119.4(5) . .
C2 C1 C7 120.1(5) . .
C6 C1 C7 120.4(5) . .
C1 C2 C3 120.0(5) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 120.3(5) . .
C2 C3 C8 120.4(5) . .
C4 C3 C8 119.3(5) . .
C5 C4 C3 119.8(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.1(5) . .
C4 C5 C9 119.1(5) . .
C6 C5 C9 120.7(6) . .
C5 C6 C1 120.2(5) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O1 C7 O2 126.4(5) . .
O1 C7 C1 116.3(5) . .
O2 C7 C1 117.3(5) . .
O3 C8 O4 121.3(6) . .
O3 C8 C3 120.5(5) . .
O4 C8 C3 118.2(5) . .
O3 C8 Tb1 56.4(3) . 6_566
O4 C8 Tb1 65.0(3) . 6_566
C3 C8 Tb1 174.5(4) . 6_566
O5 C9 C5 107.2(5) . .
O5 C9 H9A 110.3 . .
C5 C9 H9A 110.3 . .
O5 C9 H9B 110.3 . .
C5 C9 H9B 110.3 . .
H9A C9 H9B 108.5 . .
O5 C10 C15 125.3(6) . .
O5 C10 C11 114.8(6) . .
C15 C10 C11 119.9(6) . .
C10 C11 C12 119.3(8) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 121.4(7) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C14 C13 C12 117.6(6) . .
C14 C13 C16 121.7(6) . .
C12 C13 C16 120.7(6) . .
C13 C14 C15 122.6(6) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C10 119.1(6) . .
C14 C15 H15 120.5 . .
C10 C15 H15 120.5 . .
O7 C16 O6 122.1(6) . .
O7 C16 C13 119.1(6) . .
O6 C16 C13 118.8(5) . .
O7 C16 Tb1 62.5(3) . 8_466
O6 C16 Tb1 59.8(3) . 8_466
C13 C16 Tb1 172.3(5) . 8_466
C17 O8 Tb1 127.1(6) . .
O8 C17 N1 126.5(11) . .
O8 C17 H17 116.7 . .
N1 C17 H17 116.7 . .
C17 N1 C18 122.6(13) . .
C17 N1 C19 124.6(14) . .
C18 N1 C19 112.6(14) . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C20 O9 Tb1 131.0(7) . .
C20 N2 C22 121.1(11) . .
C20 N2 C21 118.1(11) . .
C22 N2 C21 118.9(11) . .
O9 C20 N2 124.0(10) . .
O9 C20 H20 118.0 . .
N2 C20 H20 118.0 . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C17A O8A Tb1 127.1(6) . .
O8A C17A O10A 126.5(11) . .
O8A C17A H17A 116.7 . .
O10A C17A H17A 116.7 . .
C20A O9A Tb1 131.0(7) . .
O9A C20A O11A 124.0(10) . .
O9A C20A H20A 118.0 . .
O11A C20A H20A 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.341(4) 4
Tb1 O2 2.357(6) 7_565
Tb1 O1 2.365(4) .
Tb1 O9 2.376(6) .
Tb1 O9A 2.376(6) .
Tb1 O8A 2.408(7) .
Tb1 O8 2.408(7) .
Tb1 O6 2.432(4) 8_565
Tb1 O3 2.442(4) 6_565
Tb1 O7 2.493(4) 8_565
Tb1 O4 2.629(4) 6_565
Tb1 C16 2.808(6) 8_565
O1 C7 1.255(7) .
O2 C7 1.260(8) .
O3 C8 1.242(8) .
O4 C8 1.269(7) .
O5 C10 1.365(7) .
O5 C9 1.432(7) .
O6 C16 1.269(9) .
O7 C16 1.258(8) .
C1 C2 1.389(9) .
C1 C6 1.403(8) .
C1 C7 1.513(7) .
C2 C3 1.393(8) .
C2 H2 0.9500 .
C3 C4 1.407(8) .
C3 C8 1.503(8) .
C4 C5 1.373(9) .
C4 H4 0.9500 .
C5 C6 1.402(8) .
C5 C9 1.512(8) .
C6 H6 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C15 1.393(9) .
C10 C11 1.395(13) .
C11 C12 1.395(12) .
C11 H11 0.9500 .
C12 C13 1.394(10) .
C12 H12 0.9500 .
C13 C14 1.379(8) .
C13 C16 1.482(9) .
C14 C15 1.382(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
O8 C17 1.244(13) .
C17 N1 1.318(17) .
C17 H17 0.9500 .
N1 C18 1.455(19) .
N1 C19 1.54(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
O9 C20 1.195(11) .
N2 C20 1.366(13) .
N2 C22 1.423(17) .
N2 C21 1.50(2) .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O8A C17A 1.244(13) .
C17A O10A 1.318(17) .
C17A H17A 0.9500 .
O9A C20A 1.195(11) .
C20A O11A 1.366(13) .
C20A H20A 0.9500 .
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
C6 C1 C2 C3 1.7(9) . .
C7 C1 C2 C3 -176.3(5) . .
C1 C2 C3 C4 -1.4(9) . .
C1 C2 C3 C8 177.5(5) . .
C2 C3 C4 C5 -0.8(9) . .
C8 C3 C4 C5 -179.7(6) . .
C3 C4 C5 C6 2.7(9) . .
C3 C4 C5 C9 179.3(6) . .
C4 C5 C6 C1 -2.5(9) . .
C9 C5 C6 C1 -179.0(6) . .
C2 C1 C6 C5 0.2(9) . .
C7 C1 C6 C5 178.2(5) . .
Tb1 O1 C7 O2 -3.0(11) . .
Tb1 O1 C7 C1 175.8(4) . .
Tb1 O2 C7 O1 32.6(10) 7_565 .
Tb1 O2 C7 C1 -146.2(5) 7_565 .
C2 C1 C7 O1 2.7(9) . .
C6 C1 C7 O1 -175.3(5) . .
C2 C1 C7 O2 -178.4(6) . .
C6 C1 C7 O2 3.6(9) . .
Tb1 O3 C8 O4 -3.5(6) 6_566 .
Tb1 O3 C8 C3 174.7(4) 6_566 .
Tb1 O4 C8 O3 -149.3(9) 4_545 .
Tb1 O4 C8 O3 3.2(6) 6_566 .
Tb1 O4 C8 C3 32.4(14) 4_545 .
Tb1 O4 C8 C3 -175.0(5) 6_566 .
Tb1 O4 C8 Tb1 -152.5(12) 4_545 6_566
C2 C3 C8 O3 28.2(9) . .
C4 C3 C8 O3 -152.9(6) . .
C2 C3 C8 O4 -153.6(6) . .
C4 C3 C8 O4 25.3(8) . .
C10 O5 C9 C5 -168.5(6) . .
C4 C5 C9 O5 129.8(6) . .
C6 C5 C9 O5 -53.7(8) . .
C9 O5 C10 C15 4.3(12) . .
C9 O5 C10 C11 -177.2(8) . .
O5 C10 C11 C12 -175.7(10) . .
C15 C10 C11 C12 2.8(15) . .
C10 C11 C12 C13 -2.8(18) . .
C11 C12 C13 C14 0.5(16) . .
C11 C12 C13 C16 -179.2(10) . .
C12 C13 C14 C15 1.8(13) . .
C16 C13 C14 C15 -178.5(7) . .
C13 C14 C15 C10 -1.7(11) . .
O5 C10 C15 C14 177.7(7) . .
C11 C10 C15 C14 -0.6(12) . .
Tb1 O7 C16 O6 6.3(7) 8_466 .
Tb1 O7 C16 C13 -171.4(6) 8_466 .
Tb1 O6 C16 O7 -6.5(7) 8_466 .
Tb1 O6 C16 C13 171.3(6) 8_466 .
C14 C13 C16 O7 14.4(12) . .
C12 C13 C16 O7 -165.9(9) . .
C14 C13 C16 O6 -163.4(7) . .
C12 C13 C16 O6 16.3(12) . .
Tb1 O8 C17 N1 -160.9(11) . .
O8 C17 N1 C18 -3(2) . .
O8 C17 N1 C19 -176.9(17) . .
Tb1 O9 C20 N2 -167.3(7) . .
C22 N2 C20 O9 -179.9(10) . .
C21 N2 C20 O9 15.9(16) . .
Tb1 O8A C17A O10A -160.9(11) . .
Tb1 O9A C20A O11A -167.3(7) . .
