#------------------------------------------------------------------------------
#$Date: 2023-09-22 01:55:54 +0300 (Fri, 22 Sep 2023) $
#$Revision: 286457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714002.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_7714002
loop_
_publ_author_name
'Chen, Ying-Jun'
'Dou, Chang-Xun'
'Yin, Pei-Pei'
'Chen, Jun-Ting'
'Yang, Xiao-Gang'
'Li, Bo'
'Ma, Lufang'
'Wang, Liya'
_publ_section_title
;
 U-type π-conjugated phosphorescent ligand sensitized lanthanide
 metal--organic frameworks for efficient white-light-emitting diode
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01869E
_journal_year                    2023
_chemical_formula_moiety         'C21 H16 N O13 Tb'
_chemical_formula_sum            'C21 H16 N O13 Tb'
_chemical_formula_weight         649.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-11 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                79.170(4)
_cell_angle_beta                 84.543(4)
_cell_angle_gamma                65.593(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1936(5)
_cell_length_b                   9.4195(4)
_cell_length_c                   14.1041(6)
_cell_measurement_reflns_used    5860
_cell_measurement_temperature    294.5
_cell_measurement_theta_max      28.6810
_cell_measurement_theta_min      3.8450
_cell_volume                     1092.23(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294.5
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -10.00   1.00    2.43    --  -15.84 -57.00 150.00   63
  2  ω     -8.00  19.00   1.00    2.43    --   16.93  77.00 150.00   27
  3  ω    -46.00  33.00   1.00    2.43    --   16.93 -57.00  90.00   79
  4  ω     -9.00  20.00   1.00    2.43    --   16.93  77.00 -30.00   29
  5  ω      4.00  39.00   1.00    2.43    --   16.93  77.00  60.00   35
  6  ω    -50.00  34.00   1.00    2.43    --   16.93 -57.00-150.00   84
  7  ω      3.00  84.00   1.00    2.43    --   16.93  57.00   0.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326714000
_diffrn_orient_matrix_UB_12      0.0745040000
_diffrn_orient_matrix_UB_13      -0.0303257000
_diffrn_orient_matrix_UB_21      -0.0670070000
_diffrn_orient_matrix_UB_22      -0.0147828000
_diffrn_orient_matrix_UB_23      -0.0082608000
_diffrn_orient_matrix_UB_31      -0.0402897000
_diffrn_orient_matrix_UB_32      0.0354562000
_diffrn_orient_matrix_UB_33      0.0404326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9846
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0313
_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)+(0.0172P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4612
_reflns_number_total             5045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01869e2.cif
_cod_data_source_block           cyj-tb-mof_auto
_cod_database_code               7714002
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'C1 H1 O1 N1 Tb1'
_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_max   0.557
_shelx_estimated_absorpt_t_min   0.351
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Tb1-H11A \\sim Tb1-H11B
 with sigma of 0.02
3.a Free rotating group:
 O11(H11A,H11B)
3.b Rotating group:
 O12(H12A,H12B), O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C8(H8), C15(H15), C17(H17), C13(H13), C6(H6), C4(H4), C2(H2)
3.d Idealised tetrahedral OH refined as rotating group:
 O8(H8A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.592
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
C9 C -0.0934(4) 0.8018(5) 0.4052(3) 0.0377(10) Uani 1 1 d . . . . .
H9 H -0.1579 0.8383 0.3514 0.045 Uiso 1 1 calc R . . . .
C10 C 0.0518(5) 0.8134(5) 0.3985(3) 0.0343(10) Uani 1 1 d . . . . .
H10 H 0.0882 0.8556 0.3410 0.041 Uiso 1 1 calc R . . . .
C8 C -0.1444(4) 0.7369(5) 0.4907(3) 0.0317(9) Uani 1 1 d . . . . .
H8 H -0.2410 0.7260 0.4958 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1401(4) 0.7598(4) 0.4806(3) 0.0254(8) Uani 1 1 d . . . . .
C7 C -0.0452(4) 0.6891(4) 0.5680(3) 0.0256(8) Uani 1 1 d . . . . .
C16 C 0.3760(4) 0.7215(4) 0.5586(3) 0.0232(8) Uani 1 1 d . . . . .
C15 C 0.4243(4) 0.5701(4) 0.6094(2) 0.0233(8) Uani 1 1 d . . . . .
H15 H 0.3950 0.4969 0.5897 0.028 Uiso 1 1 calc R . . . .
C17 C 0.4200(4) 0.8314(4) 0.5854(3) 0.0240(8) Uani 1 1 d . . . . .
H17 H 0.3855 0.9332 0.5505 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5668(4) 0.9017(4) 0.6985(3) 0.0271(9) Uani 1 1 d . . . . .
C12 C 0.5164(4) 0.7888(4) 0.6653(3) 0.0215(8) Uani 1 1 d . . . . .
C13 C 0.5642(4) 0.6363(4) 0.7181(2) 0.0204(8) Uani 1 1 d . . . . .
H13 H 0.6276 0.6073 0.7719 0.025 Uiso 1 1 calc R . . . .
C14 C 0.5172(4) 0.5280(4) 0.6902(2) 0.0190(7) Uani 1 1 d . . . . .
C20 C 0.5612(4) 0.3674(4) 0.7520(3) 0.0226(8) Uani 1 1 d . . . . .
C5 C -0.0044(4) 0.5608(4) 0.7357(2) 0.0201(8) Uani 1 1 d . . . . .
C6 C 0.0662(4) 0.6387(4) 0.7761(2) 0.0203(8) Uani 1 1 d . . . . .
H6 H 0.0608 0.7372 0.7454 0.024 Uiso 1 1 calc R . . . .
C4 C 0.0006(4) 0.4153(4) 0.7813(2) 0.0210(8) Uani 1 1 d . . . . .
H4 H -0.0543 0.3677 0.7560 0.025 Uiso 1 1 calc R . . . .
C18 C 0.2061(4) 0.6573(4) 0.9159(3) 0.0184(7) Uani 1 1 d . . . . .
C1 C 0.1457(4) 0.5689(4) 0.8632(2) 0.0186(7) Uani 1 1 d . . . . .
C2 C 0.1601(4) 0.4176(4) 0.9060(2) 0.0198(8) Uani 1 1 d . . . . .
H2 H 0.2182 0.3682 0.9621 0.024 Uiso 1 1 calc R . . . .
C3 C 0.0878(4) 0.3406(4) 0.8648(2) 0.0179(7) Uani 1 1 d . . . . .
C19 C 0.1018(4) 0.1804(4) 0.9123(2) 0.0186(7) Uani 1 1 d . . . . .
N1 N 0.0947(3) 0.6989(3) 0.5659(2) 0.0249(7) Uani 1 1 d . . . . .
O10 O 0.2844(3) 0.7715(3) 0.47583(18) 0.0324(6) Uani 1 1 d . . . . .
O9 O -0.0966(3) 0.6251(3) 0.65323(18) 0.0291(6) Uani 1 1 d . . . . .
O8 O 0.5181(4) 1.0409(3) 0.6415(2) 0.0464(8) Uani 1 1 d . . . . .
H8A H 0.5396 1.1023 0.6657 0.070 Uiso 1 1 calc GR . . . .
O7 O 0.6420(3) 0.8710(3) 0.7712(2) 0.0361(7) Uani 1 1 d . . . . .
O6 O 0.5186(3) 0.2703(3) 0.72720(19) 0.0341(7) Uani 1 1 d . . . . .
O5 O 0.6361(3) 0.3448(3) 0.82735(19) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.1679(3) 0.8037(3) 0.88746(17) 0.0242(6) Uani 1 1 d . . . . .
O2 O 0.2869(3) 0.5873(3) 0.99127(17) 0.0241(6) Uani 1 1 d . . . . .
O3 O 0.2364(3) 0.0811(3) 0.94395(19) 0.0272(6) Uani 1 1 d . . . . .
O4 O -0.0180(3) 0.1483(3) 0.91974(19) 0.0295(6) Uani 1 1 d . . . . .
O11 O 0.4870(3) 0.2727(3) 1.05936(18) 0.0284(6) Uani 1 1 d . . . . .
H11A H 0.4160 0.3668 1.0506 0.043 Uiso 1 1 d DG . . . .
H11B H 0.4496 0.2241 1.1053 0.043 Uiso 1 1 d DG . . . .
O12 O 0.5297(3) 0.0989(3) 0.90726(18) 0.0272(6) Uani 1 1 d . . . . .
H12A H 0.5056 0.1462 0.8497 0.041 Uiso 1 1 d GR . . . .
H12B H 0.4434 0.1358 0.9397 0.041 Uiso 1 1 d GR . . . .
O13 O 0.8461(3) -0.0077(3) 0.84507(18) 0.0310(6) Uani 1 1 d . . . . .
H13A H 0.9412 -0.0706 0.8611 0.046 Uiso 1 1 d GR . . . .
H13B H 0.7972 -0.0679 0.8471 0.046 Uiso 1 1 d GR . . . .
Tb1 Tb 0.72732(2) 0.16726(2) 0.96427(2) 0.01645(6) 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 0.0033 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
_geom_angle_publ_flag
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C9 C10 H10 121.6 . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 H10 121.6 . . ?
C9 C8 H8 121.7 . . ?
C7 C8 C9 116.6(4) . . ?
C7 C8 H8 121.7 . . ?
C10 C11 O10 117.7(3) . . ?
N1 C11 C10 124.9(4) . . ?
N1 C11 O10 117.4(3) . . ?
N1 C7 C8 125.1(3) . . ?
N1 C7 O9 118.4(3) . . ?
O9 C7 C8 116.5(3) . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 O10 122.4(3) . . ?
C17 C16 O10 116.1(3) . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C12 119.6(3) . . ?
C12 C17 H17 120.2 . . ?
O8 C21 C12 112.8(4) . . ?
O7 C21 C12 123.6(3) . . ?
O7 C21 O8 123.5(4) . . ?
C17 C12 C21 122.3(3) . . ?
C17 C12 C13 119.4(3) . . ?
C13 C12 C21 118.3(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 C20 120.6(3) . . ?
C13 C14 C20 119.1(3) . . ?
O6 C20 C14 119.1(3) . . ?
O6 C20 O5 125.2(3) . . ?
O5 C20 C14 115.7(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 O9 124.0(3) . . ?
C4 C5 O9 114.9(3) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C1 C18 Tb1 170.2(2) . 2_667 ?
O1 C18 C1 119.5(3) . . ?
O1 C18 Tb1 61.22(19) . 2_667 ?
O2 C18 C1 119.8(3) . . ?
O2 C18 O1 120.6(3) . . ?
O2 C18 Tb1 59.76(18) . 2_667 ?
C6 C1 C18 121.4(3) . . ?
C6 C1 C2 119.7(3) . . ?
C2 C1 C18 118.8(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 C19 120.9(3) . . ?
C2 C3 C19 119.5(3) . . ?
O3 C19 C3 118.1(3) . . ?
O4 C19 C3 119.6(3) . . ?
O4 C19 O3 122.3(3) . . ?
C7 N1 C11 115.8(3) . . ?
C11 O10 C16 119.4(3) . . ?
C7 O9 C5 123.2(3) . . ?
C21 O8 H8A 109.5 . . ?
C20 O5 Tb1 141.5(2) . . ?
C18 O1 Tb1 92.3(2) . 2_667 ?
C18 O2 Tb1 93.8(2) . 2_667 ?
C19 O3 Tb1 122.4(2) . 2_657 ?
C19 O4 Tb1 158.6(2) . 1_455 ?
H11A O11 H11B 104.5 . . ?
Tb1 O11 H11A 126.7 . . ?
Tb1 O11 H11B 128.6 . . ?
H12A O12 H12B 104.5 . . ?
Tb1 O12 H12A 109.5 . . ?
Tb1 O12 H12B 109.2 . . ?
H13A O13 H13B 104.4 . . ?
Tb1 O13 H13A 109.4 . . ?
Tb1 O13 H13B 109.5 . . ?
O5 Tb1 C18 103.26(10) . 2_667 ?
O5 Tb1 O1 129.59(8) . 2_667 ?
O5 Tb1 O2 77.52(9) . 2_667 ?
O5 Tb1 O3 148.31(10) . 2_657 ?
O5 Tb1 O4 88.70(9) . 1_655 ?
O5 Tb1 O11 96.16(9) . . ?
O5 Tb1 O12 75.76(9) . . ?
O5 Tb1 O13 80.61(9) . . ?
O1 Tb1 C18 26.51(8) 2_667 2_667 ?
O2 Tb1 C18 26.41(8) 2_667 2_667 ?
O2 Tb1 O1 52.81(8) 2_667 2_667 ?
O3 Tb1 C18 107.86(10) 2_657 2_667 ?
O3 Tb1 O1 81.90(8) 2_657 2_667 ?
O3 Tb1 O2 132.40(9) 2_657 2_667 ?
O3 Tb1 O11 86.25(8) 2_657 . ?
O3 Tb1 O12 74.95(9) 2_657 . ?
O3 Tb1 O13 78.14(9) 2_657 . ?
O4 Tb1 C18 74.78(9) 1_655 2_667 ?
O4 Tb1 O1 75.96(8) 1_655 2_667 ?
O4 Tb1 O2 79.96(8) 1_655 2_667 ?
O4 Tb1 O3 104.93(8) 1_655 2_657 ?
O4 Tb1 O11 149.83(9) 1_655 . ?
O4 Tb1 O12 137.38(9) 1_655 . ?
O4 Tb1 O13 68.71(8) 1_655 . ?
O11 Tb1 C18 75.12(9) . 2_667 ?
O11 Tb1 O1 78.10(9) . 2_667 ?
O11 Tb1 O2 72.15(8) . 2_667 ?
O11 Tb1 O12 72.28(9) . . ?
O11 Tb1 O13 141.46(9) . . ?
O12 Tb1 C18 147.04(8) . 2_667 ?
O12 Tb1 O1 143.20(8) . 2_667 ?
O12 Tb1 O2 132.27(8) . 2_667 ?
O12 Tb1 O13 69.70(8) . . ?
O13 Tb1 C18 143.22(8) . 2_667 ?
O13 Tb1 O1 132.77(8) . 2_667 ?
O13 Tb1 O2 141.93(8) . 2_667 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C9 C8 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.374(5) . ?
C11 N1 1.338(4) . ?
C11 O10 1.371(4) . ?
C7 N1 1.325(4) . ?
C7 O9 1.374(4) . ?
C16 C15 1.378(5) . ?
C16 C17 1.378(5) . ?
C16 O10 1.395(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C12 1.393(5) . ?
C21 C12 1.484(5) . ?
C21 O8 1.324(4) . ?
C21 O7 1.212(5) . ?
C12 C13 1.396(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(5) . ?
C14 C20 1.509(5) . ?
C20 O6 1.247(4) . ?
C20 O5 1.258(4) . ?
C5 C6 1.381(5) . ?
C5 C4 1.383(4) . ?
C5 O9 1.392(4) . ?
C6 H6 0.9300 . ?
C6 C1 1.395(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(5) . ?
C18 C1 1.499(5) . ?
C18 O1 1.267(4) . ?
C18 O2 1.264(4) . ?
C18 Tb1 2.837(4) 2_667 ?
C1 C2 1.396(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(5) . ?
C3 C19 1.489(4) . ?
C19 O3 1.264(4) . ?
C19 O4 1.247(4) . ?
O8 H8A 0.8200 . ?
O5 Tb1 2.273(2) . ?
O1 Tb1 2.488(3) 2_667 ?
O2 Tb1 2.456(2) 2_667 ?
O3 Tb1 2.358(2) 2_657 ?
O4 Tb1 2.308(2) 1_455 ?
O11 H11A 0.8500 . ?
O11 H11B 0.8502 . ?
O11 Tb1 2.407(2) . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8502 . ?
O12 Tb1 2.408(2) . ?
O13 H13A 0.8524 . ?
O13 H13B 0.8524 . ?
O13 Tb1 2.437(2) . ?
Tb1 C18 2.837(4) 2_667 ?
Tb1 O1 2.488(3) 2_667 ?
Tb1 O2 2.456(2) 2_667 ?
Tb1 O3 2.358(2) 2_657 ?
Tb1 O4 2.308(2) 1_655 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C10 C11 N1 -0.6(6) . . . . ?
C9 C10 C11 O10 -179.4(3) . . . . ?
C9 C8 C7 N1 -0.9(6) . . . . ?
C9 C8 C7 O9 179.7(3) . . . . ?
C10 C9 C8 C7 1.6(6) . . . . ?
C10 C11 N1 C7 1.3(5) . . . . ?
C10 C11 O10 C16 178.5(3) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C8 C7 N1 C11 -0.5(5) . . . . ?
C8 C7 O9 C5 175.1(3) . . . . ?
C16 C15 C14 C13 -1.6(5) . . . . ?
C16 C15 C14 C20 175.1(3) . . . . ?
C16 C17 C12 C21 -179.5(3) . . . . ?
C16 C17 C12 C13 -1.3(5) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C15 C16 O10 C11 57.1(4) . . . . ?
C15 C14 C20 O6 3.0(5) . . . . ?
C15 C14 C20 O5 -175.2(3) . . . . ?
C17 C16 C15 C14 1.0(5) . . . . ?
C17 C16 O10 C11 -124.8(3) . . . . ?
C17 C12 C13 C14 0.7(5) . . . . ?
C21 C12 C13 C14 178.9(3) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C12 C13 C14 C20 -176.1(3) . . . . ?
C13 C14 C20 O6 179.8(3) . . . . ?
C13 C14 C20 O5 1.6(4) . . . . ?
C14 C20 O5 Tb1 172.2(2) . . . . ?
C5 C6 C1 C18 -172.2(3) . . . . ?
C5 C6 C1 C2 3.3(5) . . . . ?
C5 C4 C3 C2 4.6(5) . . . . ?
C5 C4 C3 C19 -176.8(3) . . . . ?
C6 C5 C4 C3 -4.9(5) . . . . ?
C6 C5 O9 C7 52.5(5) . . . . ?
C6 C1 C2 C3 -3.6(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 O9 C7 -133.3(3) . . . . ?
C4 C3 C19 O3 138.1(3) . . . . ?
C4 C3 C19 O4 -42.0(4) . . . . ?
C18 C1 C2 C3 172.0(3) . . . . ?
C1 C18 O1 Tb1 168.8(2) . . . 2_667 ?
C1 C18 O2 Tb1 -168.7(2) . . . 2_667 ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C19 -178.9(3) . . . . ?
C2 C3 C19 O3 -43.3(4) . . . . ?
C2 C3 C19 O4 136.6(3) . . . . ?
C3 C19 O3 Tb1 173.2(2) . . . 2_657 ?
C3 C19 O4 Tb1 -59.2(8) . . . 1_455 ?
N1 C11 O10 C16 -0.4(5) . . . . ?
N1 C7 O9 C5 -4.3(5) . . . . ?
O10 C11 N1 C7 -179.9(3) . . . . ?
O10 C16 C15 C14 179.0(3) . . . . ?
O10 C16 C17 C12 -177.7(3) . . . . ?
O9 C7 N1 C11 178.9(3) . . . . ?
O9 C5 C6 C1 174.9(3) . . . . ?
O9 C5 C4 C3 -179.4(3) . . . . ?
O8 C21 C12 C17 -3.5(5) . . . . ?
O8 C21 C12 C13 178.3(3) . . . . ?
O7 C21 C12 C17 175.1(3) . . . . ?
O7 C21 C12 C13 -3.1(5) . . . . ?
O6 C20 O5 Tb1 -5.8(6) . . . . ?
O1 C18 C1 C6 8.7(4) . . . . ?
O1 C18 C1 C2 -166.9(3) . . . . ?
O1 C18 O2 Tb1 7.3(3) . . . 2_667 ?
O2 C18 C1 C6 -175.3(3) . . . . ?
O2 C18 C1 C2 9.1(4) . . . . ?
O2 C18 O1 Tb1 -7.2(3) . . . 2_667 ?
O3 C19 O4 Tb1 120.8(6) . . . 1_455 ?
O4 C19 O3 Tb1 -6.8(5) . . . 2_657 ?
