#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:15:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557636.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_1557636
loop_
_publ_author_name
'Anderson, Samantha L.'
'Tiana, Davide'
'Ireland, Christopher P.'
'Capano, Gloria'
'Fumanal, Maria'
'Gładysiak, Andrzej'
'Kampouri, Stavroula'
'Rahmanudin, Aiman'
'Guijarro, Néstor'
'Sivula, Kevin'
'Stylianou, Kyriakos C.'
'Smit, Berend'
_publ_section_title
;
 Taking lanthanides out of isolation: tuning the optical properties of
 metal--organic frameworks
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              4164
_journal_page_last               4170
_journal_paper_doi               10.1039/D0SC00740D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C18 H20 N2 O11 Tb, C3 H7 N O'
_chemical_formula_sum            'C21 H27 N3 O12 Tb'
_chemical_formula_weight         672.37
_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   geom
_audit_creation_date             2016-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                104.610(5)
_cell_angle_beta                 107.840(4)
_cell_angle_gamma                97.204(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4608(8)
_cell_length_b                   10.9006(10)
_cell_length_c                   12.5293(10)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.459
_cell_measurement_theta_min      2.918
_cell_volume                     1283.78(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.72
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.920
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1357 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8488.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0180
_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)+(0.0186P)²+0.8886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5942
_reflns_number_total             6365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00740d3.cif
_cod_data_source_block           sion1h2o_2
_cod_depositor_comments
;Adding full bibliography for 1557636--1557637.cif.

 Adding full bibliography for 1557636--1557637.cif.
;
_cod_database_code               1557636
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
3. Others
 Sof(C1B)=Sof(H1BA)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=Sof(H3BC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=FVAR(1)
 Sof(O1B)=Sof(H1B)=Sof(H12A)=1-FVAR(2)
 Sof(O1A)=Sof(H1A)=Sof(H14)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C10(H10), C12(H12A), C13(H13), C14(H14), C1A(H1AA), C1B(H1BA)
4.b Tetrahedral OH refined with riding coordinates:
 O1B(H1B)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,
 H3BB,H3BC)
4.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12), O1A(H1A)
;
_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, -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
Tb1 Tb 0.09524(2) 0.54648(2) 0.68252(2) 0.00936(3) Uani 1 1 d . . . . .
O2 O -0.03522(14) 0.33485(13) 0.58669(12) 0.0147(3) Uani 1 1 d . . . . .
O3 O 0.15492(14) 0.48617(14) 0.51705(13) 0.0161(3) Uani 1 1 d . . . . .
O4 O -0.08158(15) 0.27329(13) 0.39172(12) 0.0161(3) Uani 1 1 d . . . . .
O5 O 0.05737(16) 0.48406(15) 0.84097(13) 0.0221(3) Uani 1 1 d . . . . .
O6 O 0.12999(14) 0.42331(14) 0.32845(13) 0.0174(3) Uani 1 1 d . . . . .
O7 O 0.16541(14) 0.76304(14) 0.84965(12) 0.0182(3) Uani 1 1 d . . . . .
O8 O 0.32058(15) 0.68080(14) 0.78648(13) 0.0203(3) Uani 1 1 d . . . . .
O9 O 0.0450(2) -0.04900(16) 0.71314(14) 0.0313(4) Uani 1 1 d . . . . .
H9 H 0.0641 -0.1222 0.7096 0.047 Uiso 1 1 calc GR . . . .
O11 O 0.24896(16) 0.40546(16) 0.73393(15) 0.0269(4) Uani 1 1 d . . . . .
O12 O 0.66009(16) 0.6067(2) 0.73618(13) 0.0324(4) Uani 1 1 d . . . . .
H12 H 0.7435 0.6077 0.7467 0.049 Uiso 1 1 calc GR . . . .
N1 N -0.0129(2) 0.30860(19) 0.89185(17) 0.0248(4) Uani 1 1 d . . . . .
O1A O 0.23375(17) 1.00531(17) 0.99287(16) 0.0224(5) Uani 0.890(5) 1 d . . P A 1
H1A H 0.1779 0.9373 0.9445 0.034 Uiso 0.890(5) 1 calc GR . P A 1
O1B O 0.5955(14) 0.8009(15) 0.8823(15) 0.032(5) Uani 0.110(5) 1 d . U P A 2
H1B H 0.5355 0.7334 0.8382 0.048 Uiso 0.110(5) 1 calc R . P A 2
N2 N 0.4283(2) 0.3319(2) 0.83040(18) 0.0278(4) Uani 1 1 d . . . . .
C1 C -0.0262(2) 0.12082(18) 0.49287(17) 0.0132(4) Uani 1 1 d . . . . .
C2 C 0.20588(19) 0.46266(18) 0.43686(18) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.35746(19) 0.48144(19) 0.46797(17) 0.0135(4) Uani 1 1 d . . . . .
C4 C -0.04941(19) 0.25248(18) 0.49086(17) 0.0123(4) Uani 1 1 d . . . . .
C5 C 0.4421(2) 0.5356(2) 0.58566(17) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.4020 0.5606 0.6441 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5841(2) 0.5537(2) 0.61907(17) 0.0176(4) Uani 1 1 d . . . . .
C7 C 0.2880(2) 0.77184(19) 0.85071(17) 0.0139(4) Uani 1 1 d . . . . .
C8 C -0.0030(2) 0.09086(19) 0.59755(18) 0.0175(4) Uani 1 1 d . . . . .
H8 H -0.0052 0.1537 0.6647 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0234(2) -0.0282(2) 0.60684(18) 0.0173(4) Uani 1 1 d . . . . .
C10 C -0.0313(2) 0.3876(2) 0.82730(19) 0.0207(4) Uani 1 1 d . . . . .
H10 H -0.1179 0.3702 0.7661 0.025 Uiso 1 1 calc R . . . .
N3 N 0.4760(3) 0.1523(2) 0.4537(2) 0.0402(5) Uani 1 1 d . . . . .
C11 C 0.3962(2) 0.89084(19) 0.92804(16) 0.0137(4) Uani 1 1 d . . . . .
C12 C 0.3636(2) 0.9983(2) 0.99486(17) 0.0155(4) Uani 1 1 d . . . . .
H12A H 0.2714 0.9970 0.9913 0.019 Uiso 0.110(5) 1 calc R . P A 2
C13 C 0.3703(2) 0.4229(2) 0.7954(2) 0.0245(5) Uani 1 1 d . . . . .
H13 H 0.4265 0.5076 0.8194 0.029 Uiso 1 1 calc R . . . .
C14 C 0.5322(2) 0.89356(19) 0.93387(17) 0.0158(4) Uani 1 1 d . . . . .
H14 H 0.5535 0.8204 0.8885 0.019 Uiso 0.890(5) 1 calc R . P A 1
C15 C -0.1210(3) 0.1983(3) 0.8714(3) 0.0401(7) Uani 1 1 d . . . . .
H15A H -0.1482 0.2097 0.9408 0.060 Uiso 1 1 calc GR . . . .
H15B H -0.0869 0.1182 0.8567 0.060 Uiso 1 1 calc GR . . . .
H15C H -0.2008 0.1927 0.8027 0.060 Uiso 1 1 calc GR . . . .
O10 O 0.6063(3) 0.2237(3) 0.6482(2) 0.0756(8) Uani 1 1 d . . . . .
C16 C 0.1145(3) 0.3282(3) 0.9884(3) 0.0518(8) Uani 1 1 d . . . . .
H16A H 0.1804 0.4032 0.9925 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.1528 0.2505 0.9755 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.0966 0.3444 1.0625 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.3528(3) 0.2008(3) 0.7969(3) 0.0472(7) Uani 1 1 d . . . . .
H17A H 0.3360 0.1837 0.8652 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.4061 0.1407 0.7687 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.2646 0.1882 0.7339 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.5755(3) 0.3633(3) 0.9009(3) 0.0487(8) Uani 1 1 d . . . . .
H18A H 0.6231 0.3096 0.8578 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.5880 0.3460 0.9760 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.6139 0.4553 0.9158 0.073 Uiso 1 1 calc GR . . . .
C1A C 0.5941(6) 0.1930(5) 0.5452(5) 0.0503(14) Uani 0.649(6) 1 d . . P B 1
H1AA H 0.6765 0.1985 0.5279 0.060 Uiso 0.649(6) 1 calc R . P B 1
C2A C 0.4693(7) 0.1129(6) 0.3336(5) 0.0602(17) Uani 0.649(6) 1 d . . P B 1
H2AA H 0.5621 0.1332 0.3309 0.090 Uiso 0.649(6) 1 calc GR . P B 1
H2AB H 0.4102 0.1595 0.2892 0.090 Uiso 0.649(6) 1 calc GR . P B 1
H2AC H 0.4313 0.0192 0.2985 0.090 Uiso 0.649(6) 1 calc GR . P B 1
C3A C 0.3455(6) 0.1391(6) 0.4749(6) 0.0592(16) Uani 0.649(6) 1 d . . P B 1
H3AA H 0.3034 0.0468 0.4539 0.089 Uiso 0.649(6) 1 calc GR . P B 1
H3AB H 0.2831 0.1803 0.4266 0.089 Uiso 0.649(6) 1 calc GR . P B 1
H3AC H 0.3626 0.1816 0.5584 0.089 Uiso 0.649(6) 1 calc GR . P B 1
C1B C 0.4961(13) 0.2021(12) 0.5664(11) 0.063(3) Uani 0.351(6) 1 d . . P B 2
H1BA H 0.4193 0.2231 0.5864 0.076 Uiso 0.351(6) 1 calc R . P B 2
C2B C 0.5984(13) 0.1424(12) 0.4172(11) 0.068(3) Uani 0.351(6) 1 d . . P B 2
H2BA H 0.6815 0.1967 0.4820 0.101 Uiso 0.351(6) 1 calc GR . P B 2
H2BB H 0.5867 0.1724 0.3480 0.101 Uiso 0.351(6) 1 calc GR . P B 2
H2BC H 0.6075 0.0518 0.3976 0.101 Uiso 0.351(6) 1 calc GR . P B 2
C3B C 0.3435(13) 0.1200(12) 0.3586(12) 0.085(5) Uani 0.351(6) 1 d . . P B 2
H3BA H 0.2725 0.1419 0.3914 0.127 Uiso 0.351(6) 1 calc GR . P B 2
H3BB H 0.3201 0.0268 0.3161 0.127 Uiso 0.351(6) 1 calc GR . P B 2
H3BC H 0.3488 0.1695 0.3041 0.127 Uiso 0.351(6) 1 calc GR . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O2 Tb1 O4 126.69(5) . 2_566 ?
O2 Tb1 O5 78.25(5) . . ?
O2 Tb1 O6 78.69(5) . 2_566 ?
O2 Tb1 O7 151.35(5) . . ?
O2 Tb1 O8 146.07(5) . . ?
O2 Tb1 O11 74.04(5) . . ?
O2 Tb1 C2 67.36(5) . 2_566 ?
O2 Tb1 C7 163.41(5) . . ?
O3 Tb1 O2 77.34(5) . . ?
O3 Tb1 O4 75.84(5) . 2_566 ?
O3 Tb1 O5 146.03(5) . . ?
O3 Tb1 O6 122.28(5) . 2_566 ?
O3 Tb1 O7 131.17(5) . . ?
O3 Tb1 O8 88.77(5) . . ?
O3 Tb1 O11 78.29(6) . . ?
O3 Tb1 C2 98.80(5) . 2_566 ?
O3 Tb1 C7 109.95(5) . . ?
O4 Tb1 O5 138.11(5) 2_566 . ?
O4 Tb1 O6 78.15(5) 2_566 2_566 ?
O4 Tb1 O7 68.30(5) 2_566 . ?
O4 Tb1 O8 77.78(5) 2_566 . ?
O4 Tb1 O11 140.94(5) 2_566 . ?
O4 Tb1 C2 72.38(5) 2_566 2_566 ?
O4 Tb1 C7 69.90(5) 2_566 . ?
O5 Tb1 O6 74.90(5) . 2_566 ?
O5 Tb1 O7 76.54(5) . . ?
O5 Tb1 O8 98.67(5) . . ?
O5 Tb1 O11 72.51(6) . . ?
O5 Tb1 C2 93.19(5) . 2_566 ?
O5 Tb1 C7 88.57(5) . . ?
O6 Tb1 O7 81.79(5) 2_566 . ?
O6 Tb1 O11 140.88(5) 2_566 . ?
O6 Tb1 C2 23.70(5) 2_566 2_566 ?
O6 Tb1 C7 107.78(5) 2_566 . ?
O7 Tb1 C2 100.65(5) . 2_566 ?
O7 Tb1 C7 26.51(5) . . ?
O8 Tb1 O6 133.70(5) . 2_566 ?
O8 Tb1 O7 52.61(5) . . ?
O8 Tb1 O11 72.88(5) . . ?
O8 Tb1 C2 146.22(5) . 2_566 ?
O8 Tb1 C7 26.16(5) . . ?
O11 Tb1 O7 110.52(5) . . ?
O11 Tb1 C2 140.87(5) . 2_566 ?
O11 Tb1 C7 92.51(6) . . ?
C7 Tb1 C2 124.09(5) . 2_566 ?
C4 O2 Tb1 132.76(12) . . ?
C2 O3 Tb1 171.24(13) . . ?
C4 O4 Tb1 138.29(12) . 2_566 ?
C10 O5 Tb1 123.76(14) . . ?
C2 O6 Tb1 107.36(12) . 2_566 ?
C7 O7 Tb1 88.65(11) . . ?
C7 O8 Tb1 97.59(12) . . ?
C9 O9 H9 109.5 . . ?
C13 O11 Tb1 134.70(15) . . ?
C6 O12 H12 109.5 . . ?
C10 N1 C15 121.6(2) . . ?
C10 N1 C16 121.9(2) . . ?
C16 N1 C15 116.5(2) . . ?
C12 O1A H1A 109.5 . . ?
C14 O1B H1B 109.5 . . ?
C13 N2 C17 121.9(2) . . ?
C13 N2 C18 119.6(2) . . ?
C17 N2 C18 118.4(2) . . ?
C8 C1 C4 118.65(17) . . ?
C8 C1 C9 119.40(18) . 2_556 ?
C9 C1 C4 121.93(17) 2_556 . ?
O3 C2 Tb1 73.34(10) . 2_566 ?
O3 C2 O6 121.36(17) . . ?
O3 C2 C3 120.09(18) . . ?
O6 C2 Tb1 48.94(9) . 2_566 ?
O6 C2 C3 118.55(17) . . ?
C3 C2 Tb1 163.65(14) . 2_566 ?
C5 C3 C2 119.03(17) . . ?
C5 C3 C6 119.84(17) . 2_666 ?
C6 C3 C2 121.13(17) 2_666 . ?
O2 C4 O4 124.76(18) . . ?
O2 C4 C1 118.14(17) . . ?
O4 C4 C1 117.10(17) . . ?
C3 C5 H5 119.5 . . ?
C6 C5 C3 121.10(18) . . ?
C6 C5 H5 119.5 . . ?
O12 C6 C3 123.29(17) . 2_666 ?
O12 C6 C5 117.65(18) . . ?
C5 C6 C3 119.06(18) . 2_666 ?
O7 C7 Tb1 64.84(10) . . ?
O7 C7 C11 120.23(17) . . ?
O8 C7 Tb1 56.25(10) . . ?
O8 C7 O7 120.90(17) . . ?
O8 C7 C11 118.87(17) . . ?
C11 C7 Tb1 173.24(14) . . ?
C1 C8 H8 119.1 . . ?
C9 C8 C1 121.81(18) . . ?
C9 C8 H8 119.1 . . ?
O9 C9 C1 123.48(18) . 2_556 ?
O9 C9 C8 117.72(18) . . ?
C8 C9 C1 118.80(18) . 2_556 ?
O5 C10 N1 124.5(2) . . ?
O5 C10 H10 117.8 . . ?
N1 C10 H10 117.8 . . ?
C1A N3 C2A 123.1(4) . . ?
C1A N3 C3A 119.4(4) . . ?
C2A N3 C3A 117.4(4) . . ?
C1B N3 C2B 118.6(8) . . ?
C1B N3 C3B 124.9(9) . . ?
C3B N3 C2B 116.0(9) . . ?
C12 C11 C7 121.15(17) . . ?
C14 C11 C7 118.81(17) . . ?
C14 C11 C12 120.04(17) . . ?
O1A C12 C11 124.08(18) . . ?
O1A C12 C14 116.80(18) . 2_677 ?
C11 C12 H12A 120.4 . . ?
C14 C12 C11 119.11(18) 2_677 . ?
C14 C12 H12A 120.4 2_677 . ?
O11 C13 N2 124.5(2) . . ?
O11 C13 H13 117.8 . . ?
N2 C13 H13 117.8 . . ?
C11 C14 O1B 132.7(6) . . ?
C11 C14 H14 119.6 . . ?
C12 C14 O1B 106.4(6) 2_677 . ?
C12 C14 C11 120.85(18) 2_677 . ?
C12 C14 H14 119.6 2_677 . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C1A H1AA 116.9 . . ?
O10 C1A N3 126.2(5) . . ?
O10 C1A H1AA 116.9 . . ?
N3 C2A H2AA 109.5 . . ?
N3 C2A H2AB 109.5 . . ?
N3 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N3 C3A H3AA 109.5 . . ?
N3 C3A H3AB 109.5 . . ?
N3 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N3 C1B H1BA 117.2 . . ?
O10 C1B N3 125.6(9) . . ?
O10 C1B H1BA 117.2 . . ?
N3 C2B H2BA 109.5 . . ?
N3 C2B H2BB 109.5 . . ?
N3 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N3 C3B H3BA 109.5 . . ?
N3 C3B H3BB 109.5 . . ?
N3 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
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
Tb1 O2 2.3313(14) . ?
Tb1 O3 2.3084(14) . ?
Tb1 O4 2.3783(14) 2_566 ?
Tb1 O5 2.3783(15) . ?
Tb1 O6 2.3869(14) 2_566 ?
Tb1 O7 2.5742(15) . ?
Tb1 O8 2.3849(14) . ?
Tb1 O11 2.4183(15) . ?
Tb1 C2 3.0213(19) 2_566 ?
Tb1 C7 2.8432(19) . ?
O2 C4 1.258(2) . ?
O3 C2 1.262(2) . ?
O4 Tb1 2.3783(14) 2_566 ?
O4 C4 1.270(2) . ?
O5 C10 1.250(3) . ?
O6 Tb1 2.3869(14) 2_566 ?
O6 C2 1.272(2) . ?
O7 C7 1.269(2) . ?
O8 C7 1.264(2) . ?
O9 H9 0.8400 . ?
O9 C9 1.363(2) . ?
O11 C13 1.228(3) . ?
O12 H12 0.8400 . ?
O12 C6 1.364(2) . ?
N1 C10 1.316(3) . ?
N1 C15 1.455(3) . ?
N1 C16 1.447(3) . ?
O1A H1A 0.8400 . ?
O1A C12 1.363(2) . ?
O1B H1B 0.8400 . ?
O1B C14 1.406(13) . ?
N2 C13 1.324(3) . ?
N2 C17 1.433(4) . ?
N2 C18 1.467(3) . ?
C1 C4 1.490(3) . ?
C1 C8 1.388(3) . ?
C1 C9 1.405(3) 2_556 ?
C2 Tb1 3.0213(18) 2_566 ?
C2 C3 1.486(2) . ?
C3 C5 1.392(3) . ?
C3 C6 1.402(3) 2_666 ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 C3 1.402(3) 2_666 ?
C7 C11 1.493(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 C1 1.405(3) 2_556 ?
C10 H10 0.9500 . ?
N3 C1A 1.332(6) . ?
N3 C2A 1.434(6) . ?
N3 C3A 1.466(6) . ?
N3 C1B 1.317(12) . ?
N3 C2B 1.493(11) . ?
N3 C3B 1.456(11) . ?
C11 C12 1.404(3) . ?
C11 C14 1.398(3) . ?
C12 H12A 0.9500 . ?
C12 C14 1.387(3) 2_677 ?
C13 H13 0.9500 . ?
C14 C12 1.388(3) 2_677 ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O10 C1A 1.211(6) . ?
O10 C1B 1.233(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1A H1AA 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1B H1BA 0.9500 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
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
Tb1 O2 C4 O4 -53.0(3) . . . . ?
Tb1 O2 C4 C1 126.60(16) . . . . ?
Tb1 O4 C4 O2 13.6(3) 2_566 . . . ?
Tb1 O4 C4 C1 -165.96(13) 2_566 . . . ?
Tb1 O5 C10 N1 140.54(18) . . . . ?
Tb1 O6 C2 O3 12.6(2) 2_566 . . . ?
Tb1 O6 C2 C3 -167.10(14) 2_566 . . . ?
Tb1 O7 C7 O8 -4.85(19) . . . . ?
Tb1 O7 C7 C11 174.94(16) . . . . ?
Tb1 O8 C7 O7 5.3(2) . . . . ?
Tb1 O8 C7 C11 -174.51(15) . . . . ?
Tb1 O11 C13 N2 166.08(17) . . . . ?
Tb1 C2 C3 C5 137.5(4) 2_566 . . . ?
Tb1 C2 C3 C6 -42.1(6) 2_566 . . 2_666 ?
O3 C2 C3 C5 -5.5(3) . . . . ?
O3 C2 C3 C6 174.92(19) . . . 2_666 ?
O6 C2 C3 C5 174.19(19) . . . . ?
O6 C2 C3 C6 -5.4(3) . . . 2_666 ?
O7 C7 C11 C12 -4.2(3) . . . . ?
O7 C7 C11 C14 175.25(18) . . . . ?
O8 C7 C11 C12 175.55(19) . . . . ?
O8 C7 C11 C14 -5.0(3) . . . . ?
C1 C8 C9 O9 180.0(2) . . . . ?
C1 C8 C9 C1 -0.2(3) . . . 2_556 ?
C2 C3 C5 C6 179.3(2) . . . . ?
C3 C5 C6 O12 -179.6(2) . . . . ?
C3 C5 C6 C3 1.1(4) . . . 2_666 ?
C4 C1 C8 C9 -178.06(19) . . . . ?
C6 C3 C5 C6 -1.1(4) 2_666 . . . ?
C7 C11 C12 O1A -1.9(3) . . . . ?
C7 C11 C12 C14 179.54(18) . . . 2_677 ?
C7 C11 C14 O1B -2.6(11) . . . . ?
C7 C11 C14 C12 -179.56(18) . . . 2_677 ?
C8 C1 C4 O2 6.0(3) . . . . ?
C8 C1 C4 O4 -174.34(18) . . . . ?
C9 C1 C4 O2 -172.16(18) 2_556 . . . ?
C9 C1 C4 O4 7.5(3) 2_556 . . . ?
C9 C1 C8 C9 0.2(4) 2_556 . . . ?
C12 C11 C14 O1B 176.9(11) . . . . ?
C12 C11 C14 C12 -0.1(3) . . . 2_677 ?
C14 C11 C12 O1A 178.6(2) . . . . ?
C14 C11 C12 C14 0.1(3) . . . 2_677 ?
C15 N1 C10 O5 179.7(2) . . . . ?
C16 N1 C10 O5 1.1(4) . . . . ?
C17 N2 C13 O11 1.2(4) . . . . ?
C18 N2 C13 O11 178.2(2) . . . . ?
C2A N3 C1A O10 -177.7(5) . . . . ?
C3A N3 C1A O10 -1.3(7) . . . . ?
C2B N3 C1B O10 -11.9(14) . . . . ?
C3B N3 C1B O10 176.1(9) . . . . ?
