#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:08:13 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233257.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_7233257
loop_
_publ_author_name
'Gładysiak, Andrzej'
'Moosavi, Seyed Mohamad'
'Sarkisov, Lev'
'Smit, Berend'
'Stylianou, Kyriakos C.'
_publ_section_title
;
 Guest-dependent negative thermal expansion in a lanthanide-based
 metal--organic framework
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5292
_journal_paper_doi               10.1039/C9CE00941H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C18 H20 N2 O11 Tb'
_chemical_formula_sum            'C19.01 H22.36 N2.34 O11.34 Tb'
_chemical_formula_weight         623.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-29 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                100.439(10)
_cell_angle_beta                 112.923(12)
_cell_angle_gamma                98.339(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6610(13)
_cell_length_b                   11.0866(11)
_cell_length_c                   13.1016(15)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    360.0
_cell_measurement_theta_max      30.7490
_cell_measurement_theta_min      1.9090
_cell_volume                     1362.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      360.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            PILATUS2M
_diffrn_measured_fraction_theta_full 0.764
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 360.00   1.00    1.00    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0658365000
_diffrn_orient_matrix_UB_12      -0.0149533000
_diffrn_orient_matrix_UB_13      0.0280517000
_diffrn_orient_matrix_UB_21      -0.0315550000
_diffrn_orient_matrix_UB_22      -0.0653357000
_diffrn_orient_matrix_UB_23      -0.0282740000
_diffrn_orient_matrix_UB_31      0.0166758000
_diffrn_orient_matrix_UB_32      0.0074971000
_diffrn_orient_matrix_UB_33      -0.0466090000
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7142
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.764
_diffrn_reflns_Laue_measured_fraction_max 0.752
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7880
_diffrn_reflns_point_group_measured_fraction_full 0.764
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.510
_diffrn_reflns_theta_min         1.932
_diffrn_source
'European Synchrotron Radiation Facility, BM01 beamline'
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             617
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.370
_refine_diff_density_min         -2.979
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3210
_reflns_number_total             4198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00941h5.cif
_cod_data_source_block           SION2_360K
_cod_depositor_comments
'Adding full bibliography for 7233243--7233257.cif.'
_cod_database_code               7233257
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C21 H27 N3 O12 Tb'
_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   0.836
_shelx_estimated_absorpt_t_min   0.619
_reflns_odcompleteness_completeness 75.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.51
_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. Restrained distances
 O11-C13
 1.21 with sigma of 0.02
 O5-C10
 1.21 with sigma of 0.02
 C10-N1
 1.4 with sigma of 0.02
 C13-N2
 1.4 with sigma of 0.02
 N1-C16
 1.45 with sigma of 0.02
 N1-C15
 1.45 with sigma of 0.02
 N2-C17
 1.45 with sigma of 0.02
 N2-C18
 1.45 with sigma of 0.02
 C17-C13 \\sim C13-C18
 with sigma of 0.02
3. Restrained planarity
 O11, C13, N2, C17, C18
 with sigma of 0.1
4. Rigid bond restraints
 O3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C2, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 O3, C2, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
O3 \\sim C2: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.01
C13 \\sim N2 \\sim C18 \\sim C17: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C10 \\sim N1 \\sim C16 \\sim C15: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C2 \\sim O3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.01
C2 \\sim O6: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.025 and sigma for
terminal atoms of 0.05
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.025 and sigma for
terminal atoms of 0.05
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 O11, C13, N2, C18, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C10, N1, C16, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O1B)=Sof(H1B)=Sof(H12A)=1-FVAR(1)
 Sof(O1A)=Sof(H1A)=Sof(H14)=FVAR(1)
8.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
8.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C10(H10), C12(H12A), C13(H13), C14(H14)
8.c Tetrahedral OH refined with riding coordinates:
 O9(H9), O12(H12), O1A(H1A), O1B(H1B)
;
_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 2.193
_oxdiff_exptl_absorpt_empirical_full_min 0.543
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 0.11381(5) 0.54265(5) 0.68144(5) 0.0592(4) Uani 1 1 d . . . . .
O2 O -0.0042(12) 0.3313(9) 0.5881(10) 0.077(3) Uani 1 1 d . . . . .
O3 O 0.1700(10) 0.5013(11) 0.5290(10) 0.0781(19) Uani 1 1 d . U . . .
O4 O -0.0728(12) 0.2813(10) 0.3996(9) 0.080(3) Uani 1 1 d . . . . .
O5 O 0.0855(14) 0.4623(13) 0.8341(10) 0.097(3) Uani 1 1 d D U . . .
O6 O 0.1154(10) 0.4480(10) 0.3431(10) 0.079(2) Uani 1 1 d . U . . .
O7 O 0.1844(11) 0.7342(11) 0.8432(9) 0.079(3) Uani 1 1 d . . . . .
O8 O 0.3428(12) 0.6928(11) 0.7841(11) 0.092(4) Uani 1 1 d . . . . .
O9 O 0.0525(18) -0.0610(14) 0.7057(12) 0.115(5) Uani 1 1 d . U . . .
H9 H 0.039444 -0.137707 0.696527 0.172 Uiso 1 1 calc R . . . .
O11 O 0.2879(14) 0.4246(15) 0.7485(13) 0.113(5) Uani 1 1 d D U . . .
O12 O 0.6877(12) 0.5948(17) 0.7262(11) 0.105(5) Uani 1 1 d . . . . .
H12 H 0.767857 0.594054 0.734454 0.158 Uiso 1 1 calc R . . . .
N1 N 0.019(3) 0.300(3) 0.892(3) 0.174(6) Uani 1 1 d D U . . .
O1A O 0.2348(17) 0.9559(17) 0.9881(18) 0.116(8) Uani 0.79(3) 1 d . . P A 1
H1A H 0.186209 0.886886 0.945162 0.173 Uiso 0.79(3) 1 calc R . P A 1
O1B O 0.596(5) 0.824(5) 0.899(5) 0.077(18) Uani 0.21(3) 1 d . U P A 2
H1B H 0.533000 0.761516 0.858049 0.115 Uiso 0.21(3) 1 calc R . P A 2
N2 N 0.463(2) 0.332(3) 0.830(2) 0.197(6) Uani 1 1 d D U . . .
C1 C -0.0175(15) 0.1210(13) 0.4926(12) 0.068(4) Uani 1 1 d . . . . .
C2 C 0.2075(15) 0.4794(16) 0.4486(16) 0.0779(19) Uani 1 1 d . U . . .
C3 C 0.3581(14) 0.4917(13) 0.4727(13) 0.065(3) Uani 1 1 d . . . . .
C4 C -0.0309(14) 0.2557(13) 0.4905(14) 0.068(4) Uani 1 1 d . . . . .
C5 C 0.4576(14) 0.5345(16) 0.5876(14) 0.073(4) Uani 1 1 d . . . . .
H5 H 0.428011 0.553178 0.645442 0.087 Uiso 1 1 calc R . . . .
C6 C 0.6000(14) 0.5494(17) 0.6161(14) 0.073(4) Uani 1 1 d . . . . .
C7 C 0.3053(15) 0.7642(17) 0.8405(16) 0.082(5) Uani 1 1 d . . . . .
C8 C 0.0109(18) 0.0821(16) 0.5920(14) 0.077(4) Uani 1 1 d . . . . .
H8 H 0.017004 0.139192 0.656156 0.092 Uiso 1 1 calc R . . . .
C9 C 0.0303(16) -0.0329(14) 0.6017(13) 0.070(4) Uani 1 1 d . . . . .
C10 C -0.009(3) 0.379(3) 0.823(3) 0.174(6) Uani 1 1 d D U . . .
H10 H -0.099371 0.369453 0.767535 0.208 Uiso 1 1 calc R . . . .
C11 C 0.4005(14) 0.8910(15) 0.9245(13) 0.074(4) Uani 1 1 d . . . . .
C12 C 0.3620(15) 0.9731(14) 0.9879(14) 0.067(4) Uani 1 1 d . . . . .
H12A H 0.270841 0.954677 0.981349 0.081 Uiso 0.21(3) 1 calc R . P A 2
C13 C 0.398(2) 0.423(3) 0.802(2) 0.197(6) Uani 1 1 d D U . . .
H13 H 0.458262 0.503209 0.833170 0.237 Uiso 1 1 calc R . . . .
C14 C 0.5438(15) 0.9127(16) 0.9352(14) 0.077(4) Uani 1 1 d . . . . .
H14 H 0.572138 0.854310 0.893561 0.092 Uiso 0.79(3) 1 calc R . P A 1
C15 C -0.089(3) 0.192(3) 0.876(3) 0.175(6) Uani 1 1 d D U . . .
H15A H -0.050790 0.146742 0.932304 0.262 Uiso 1 1 calc R . . . .
H15B H -0.165694 0.221368 0.885000 0.262 Uiso 1 1 calc R . . . .
H15C H -0.122465 0.137092 0.800531 0.262 Uiso 1 1 calc R . . . .
C16 C 0.165(3) 0.298(4) 0.956(3) 0.175(6) Uani 1 1 d D U . . .
H16A H 0.168771 0.237453 1.001255 0.263 Uiso 1 1 calc R . . . .
H16B H 0.205112 0.273903 0.904130 0.263 Uiso 1 1 calc R . . . .
H16C H 0.216024 0.379920 1.006366 0.263 Uiso 1 1 calc R . . . .
C17 C 0.391(3) 0.201(3) 0.790(3) 0.199(7) Uani 1 1 d D U . . .
H17A H 0.456286 0.151257 0.819741 0.298 Uiso 1 1 calc R . . . .
H17B H 0.318198 0.188523 0.815112 0.298 Uiso 1 1 calc R . . . .
H17C H 0.350720 0.176147 0.707343 0.298 Uiso 1 1 calc R . . . .
C18 C 0.614(2) 0.371(4) 0.908(3) 0.198(7) Uani 1 1 d D U . . .
H18A H 0.649005 0.297802 0.922497 0.297 Uiso 1 1 calc R . . . .
H18B H 0.664049 0.415850 0.874183 0.297 Uiso 1 1 calc R . . . .
H18C H 0.627367 0.425250 0.979748 0.297 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
O2 Tb1 O4 125.5(3) . 2_566
O2 Tb1 O5 77.4(4) . .
O2 Tb1 O6 79.8(4) . 2_566
O2 Tb1 O7 150.9(4) . .
O2 Tb1 O8 145.5(4) . .
O2 Tb1 O11 75.1(5) . .
O3 Tb1 O2 76.6(4) . .
O3 Tb1 O4 76.4(4) . 2_566
O3 Tb1 O5 145.1(5) . .
O3 Tb1 O6 122.0(4) . 2_566
O3 Tb1 O7 132.4(4) . .
O3 Tb1 O8 86.6(4) . .
O3 Tb1 O11 79.2(5) . .
O4 Tb1 O5 138.3(5) 2_566 .
O4 Tb1 O7 72.3(4) 2_566 .
O4 Tb1 O8 77.7(4) 2_566 .
O4 Tb1 O11 142.1(5) 2_566 .
O5 Tb1 O7 75.3(4) . .
O5 Tb1 O8 102.3(5) . .
O6 Tb1 O4 75.9(4) 2_566 2_566
O6 Tb1 O5 75.2(4) 2_566 .
O6 Tb1 O7 83.8(4) 2_566 .
O6 Tb1 O8 134.1(4) 2_566 .
O6 Tb1 O11 142.0(5) 2_566 .
O8 Tb1 O7 52.4(4) . .
O11 Tb1 O5 71.9(5) . .
O11 Tb1 O7 105.2(5) . .
O11 Tb1 O8 72.2(5) . .
C4 O2 Tb1 135.1(10) . .
C2 O3 Tb1 177.0(10) . .
C4 O4 Tb1 141.1(10) . 2_566
C10 O5 Tb1 126.3(18) . .
C2 O6 Tb1 114.6(10) . 2_566
C7 O7 Tb1 90.0(10) . .
C7 O8 Tb1 94.8(10) . .
C9 O9 H9 109.5 . .
C13 O11 Tb1 149(2) . .
C6 O12 H12 109.5 . .
C10 N1 C15 121(2) . .
C10 N1 C16 118(2) . .
C16 N1 C15 118(3) . .
C12 O1A H1A 109.5 . .
C14 O1B H1B 109.5 . .
C13 N2 C17 122.7(18) . .
C13 N2 C18 117.0(17) . .
C17 N2 C18 120(3) . .
C8 C1 C4 120.8(14) . .
C9 C1 C4 122.8(13) 2_556 .
C9 C1 C8 116.4(13) 2_556 .
O3 C2 O6 120.2(13) . .
O3 C2 C3 121.2(14) . .
O6 C2 C3 118.6(16) . .
C5 C3 C2 117.8(14) . .
C5 C3 C6 120.4(12) . 2_666
C6 C3 C2 121.5(13) 2_666 .
O2 C4 C1 115.9(13) . .
O4 C4 O2 125.4(13) . .
O4 C4 C1 118.6(14) . .
C3 C5 H5 119.6 . .
C6 C5 C3 120.8(15) . .
C6 C5 H5 119.6 . .
O12 C6 C3 124.2(13) . 2_666
O12 C6 C5 117.2(15) . .
C5 C6 C3 118.5(13) . 2_666
O7 C7 C11 114.5(18) . .
O8 C7 O7 121.8(15) . .
O8 C7 C11 123.4(16) . .
C1 C8 H8 117.9 . .
C9 C8 C1 124.1(15) . .
C9 C8 H8 117.9 . .
C1 C9 O9 122.4(13) 2_556 .
C8 C9 O9 118.0(15) . .
C8 C9 C1 119.4(13) . 2_556
O5 C10 N1 119(2) . .
O5 C10 H10 120.5 . .
N1 C10 H10 120.5 . .
C12 C11 C7 125.0(15) . .
C12 C11 C14 121.2(14) . .
C14 C11 C7 113.7(16) . .
O1A C12 C14 113.5(16) . 2_677
C11 C12 O1A 124.7(15) . .
C11 C12 H12A 119.1 . .
C11 C12 C14 121.9(14) . 2_677
C14 C12 H12A 119.1 2_677 .
O11 C13 N2 134(2) . .
O11 C13 H13 113.0 . .
N2 C13 H13 113.0 . .
O1B C14 C11 123(3) . .
C11 C14 H14 121.6 . .
C12 C14 C11 116.9(16) 2_677 .
C12 C14 H14 121.6 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.341(10) .
Tb1 O3 2.288(12) .
Tb1 O4 2.401(10) 2_566
Tb1 O5 2.433(13) .
Tb1 O6 2.358(10) 2_566
Tb1 O7 2.496(11) .
Tb1 O8 2.447(12) .
Tb1 O11 2.404(13) .
O2 C4 1.29(2) .
O3 C2 1.26(2) .
O4 C4 1.201(18) .
O5 C10 1.205(17) .
O6 C2 1.291(19) .
O7 C7 1.30(2) .
O8 C7 1.20(2) .
O9 H9 0.8200 .
O9 C9 1.39(2) .
O11 C13 1.112(16) .
O12 H12 0.8200 .
O12 C6 1.33(2) .
N1 C10 1.355(18) .
N1 C15 1.457(18) .
N1 C16 1.457(18) .
O1A H1A 0.8200 .
O1A C12 1.34(2) .
O1B H1B 0.8200 .
O1B C14 1.30(6) .
N2 C13 1.334(18) .
N2 C17 1.431(19) .
N2 C18 1.481(18) .
C1 C4 1.524(18) .
C1 C8 1.38(2) .
C1 C9 1.38(2) 2_556
C2 C3 1.49(2) .
C3 C5 1.40(2) .
C3 C6 1.43(2) 2_666
C5 H5 0.9300 .
C5 C6 1.391(19) .
C7 C11 1.54(2) .
C8 H8 0.9300 .
C8 C9 1.34(2) .
C10 H10 0.9300 .
C11 C12 1.34(2) .
C11 C14 1.46(2) .
C12 H12A 0.9300 .
C12 C14 1.42(2) 2_677
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
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
Tb1 O2 C4 O4 -45(2) . .
Tb1 O2 C4 C1 139.4(11) . .
Tb1 O4 C4 O2 9(3) 2_566 .
Tb1 O4 C4 C1 -175.9(11) 2_566 .
Tb1 O5 C10 N1 145(3) . .
Tb1 O6 C2 O3 6(2) 2_566 .
Tb1 O6 C2 C3 -172.6(10) 2_566 .
Tb1 O7 C7 O8 -10.0(19) . .
Tb1 O7 C7 C11 176.1(13) . .
Tb1 O8 C7 O7 10.3(19) . .
Tb1 O8 C7 C11 -176.5(15) . .
Tb1 O11 C13 N2 172(2) . .
O3 C2 C3 C5 -3(2) . .
O3 C2 C3 C6 171.2(16) . 2_666
O6 C2 C3 C5 175.6(15) . .
O6 C2 C3 C6 -10(2) . 2_666
O7 C7 C11 C12 -7(2) . .
O7 C7 C11 C14 169.8(14) . .
O8 C7 C11 C12 179.5(17) . .
O8 C7 C11 C14 -4(3) . .
C1 C8 C9 O9 -177.4(15) . .
C1 C8 C9 C1 -2(3) . 2_556
C2 C3 C5 C6 -179.3(15) . .
C3 C5 C6 O12 177.5(17) . .
C3 C5 C6 C3 -6(3) . 2_666
C4 C1 C8 C9 -176.9(15) . .
C6 C3 C5 C6 6(3) 2_666 .
C7 C11 C12 O1A 1(3) . .
C7 C11 C12 C14 179.1(14) . 2_677
C7 C11 C14 O1B -15(4) . .
C7 C11 C14 C12 -179.3(13) . 2_677
C8 C1 C4 O2 5(2) . .
C8 C1 C4 O4 -170.8(16) . .
C9 C1 C4 O2 -174.1(15) 2_556 .
C9 C1 C4 O4 10(2) 2_556 .
C9 C1 C8 C9 2(3) 2_556 .
C12 C11 C14 O1B 162(3) . .
C12 C11 C14 C12 -3(3) . 2_677
C14 C11 C12 O1A -175.7(17) . .
C14 C11 C12 C14 3(3) . 2_677
C15 N1 C10 O5 -176(4) . .
C16 N1 C10 O5 -15(6) . .
C17 N2 C13 O11 1(4) . .
C18 N2 C13 O11 -178(3) . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.028 0.000 -0.028 364.6 27.1
