#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:56:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707714.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_7707714
loop_
_publ_author_name
'Topor, Alexandru'
'Avram, Daniel'
'Dascalu, Radu'
'Maxim, Catalin'
'Tiseanu, Carmen'
'Andruh, Marius'
_publ_section_title
;
 Luminescence thermometry based on one-dimensional benzoato-bridged
 coordination polymers containing lanthanide ions.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9881
_journal_page_last               9890
_journal_paper_doi               10.1039/d1dt01550h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C46 H46 O16 Tb2, C12 H24 O6'
_chemical_formula_sum            'C58 H70 O22 Tb2'
_chemical_formula_weight         1436.98
_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     dual
_audit_creation_date             2021-04-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                107.133(2)
_cell_angle_beta                 102.977(2)
_cell_angle_gamma                102.315(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8516(2)
_cell_length_b                   12.2547(3)
_cell_length_c                   13.9649(3)
_cell_measurement_reflns_used    8220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1570
_cell_measurement_theta_min      2.2920
_cell_volume                     1497.64(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  48.00   0.50    1.46    --   -4.71  37.00 -60.00  130
  2  ω     -9.00  68.00   0.50    1.46    --    5.49  57.00-150.00  154
  3  ω    -17.00  55.00   0.50    1.46    --   -4.71  37.00-180.00  144
  4  ω    -57.00   7.00   0.50    1.46    --   -4.71 -37.00 -30.00  128
  5  ω    -23.00   2.00   0.50    1.46    --   -4.71 -99.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008330000
_diffrn_orient_matrix_UB_12      0.0301425000
_diffrn_orient_matrix_UB_13      0.0520741000
_diffrn_orient_matrix_UB_21      0.0214864000
_diffrn_orient_matrix_UB_22      -0.0453878000
_diffrn_orient_matrix_UB_23      0.0156605000
_diffrn_orient_matrix_UB_31      0.0744108000
_diffrn_orient_matrix_UB_32      0.0326008000
_diffrn_orient_matrix_UB_33      0.0127945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16368
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0367
_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)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6488
_reflns_number_total             7234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01550h2.cif
_cod_data_source_block           crystal1
_cod_depositor_comments
'Adding full bibliography for 7707713--7707714.cif.'
_cod_original_cell_volume        1497.64(6)
_cod_database_code               7707714
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C12 H10 O12 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.
;
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 Tb1-H10
 3.072353 with sigma of 0.02
 C7-H10
 1.897786 with sigma of 0.02
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C1(H1A,H1B), C5(H5A,H5B), C4(H4A,H4B), C2(H2A,H2B),
 C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C29(H29), C15(H15), C22(H22), C11(H11), C27(H27), C18(H18),
 C28(H28), C26(H26), C20(H20), C21(H21), C13(H13), C19(H19), C14(H14), C12(H12)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.744
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 0.23972(2) 0.50358(2) 0.49378(2) 0.02777(6) Uani 1 1 d D . . . .
O2 O 0.0747(2) 0.29826(19) 0.40848(19) 0.0358(5) Uani 1 1 d . . . . .
O5 O 0.0964(3) 0.4854(2) 0.60200(19) 0.0411(6) Uani 1 1 d . . . . .
O1W O 0.1938(3) 0.6949(2) 0.55622(19) 0.0382(6) Uani 1 1 d . . . . .
H1WA H 0.257971 0.739353 0.615629 0.057 Uiso 1 1 d R U . . .
H1WB H 0.112702 0.684824 0.570346 0.057 Uiso 1 1 d R U . . .
O4 O 0.5673(2) 0.4128(2) 0.35132(18) 0.0390(6) Uani 1 1 d . . . . .
O6 O -0.0946(3) 0.4869(2) 0.66005(18) 0.0394(6) Uani 1 1 d . . . . .
O1 O 0.2761(3) 0.3211(2) 0.5296(2) 0.0423(6) Uani 1 1 d . . . . .
O10 O 0.4181(3) 0.6640(2) 0.4655(2) 0.0443(6) Uani 1 1 d D . . . .
H10 H 0.5085(12) 0.671(3) 0.484(3) 0.066 Uiso 1 1 d D U . . .
O3 O 0.3606(3) 0.4119(2) 0.3873(2) 0.0483(7) Uani 1 1 d . . . . .
O7 O 0.3864(4) 0.8846(3) 0.7224(2) 0.0667(9) Uani 1 1 d . . . . .
C9 C 0.4301(3) 0.3823(3) 0.3252(3) 0.0313(7) Uani 1 1 d . . . . .
C23 C 0.0331(3) 0.4793(3) 0.6699(2) 0.0288(7) Uani 1 1 d . . . . .
C10 C 0.3475(4) 0.3018(3) 0.2142(3) 0.0344(7) Uani 1 1 d . . . . .
C24 C 0.1102(4) 0.4601(3) 0.7664(2) 0.0311(7) Uani 1 1 d . . . . .
C16 C 0.1607(4) 0.2547(3) 0.4567(3) 0.0348(7) Uani 1 1 d . . . . .
C17 C 0.1261(4) 0.1212(3) 0.4244(3) 0.0402(8) Uani 1 1 d . . . . .
O8 O 0.6301(4) 1.1200(3) 0.8470(3) 0.0837(12) Uani 1 1 d . . . . .
C25 C 0.0409(4) 0.4492(4) 0.8403(3) 0.0465(9) Uani 1 1 d . . . . .
H25 H -0.053451 0.455038 0.830692 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2489(4) 0.4491(4) 0.7814(3) 0.0507(10) Uani 1 1 d . . . . .
H29 H 0.295514 0.454040 0.731187 0.061 Uiso 1 1 calc R U . . .
O9 O 0.7314(5) 1.1354(3) 1.0591(3) 0.0850(13) Uani 1 1 d . . . . .
C7 C 0.3891(4) 0.7224(4) 0.3916(3) 0.0513(10) Uani 1 1 d D . . . .
H7A H 0.456906 0.802614 0.420170 0.062 Uiso 1 1 calc R U . . .
H7B H 0.291107 0.729452 0.381823 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4196(4) 0.2784(4) 0.1400(3) 0.0490(10) Uani 1 1 d . . . . .
H15 H 0.518838 0.316899 0.158037 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1958(5) 0.0707(4) 0.4903(4) 0.0514(10) Uani 1 1 d . . . . .
H22 H 0.266677 0.119864 0.553811 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1989(4) 0.2448(4) 0.1852(3) 0.0546(11) Uani 1 1 d . . . . .
H11 H 0.148447 0.261546 0.233909 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2500(5) 0.4222(5) 0.9442(4) 0.0673(13) Uani 1 1 d . . . . .
H27 H 0.297634 0.411215 1.004526 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0219(6) 0.0461(4) 0.3298(4) 0.0581(12) Uani 1 1 d . . . . .
H18 H -0.025649 0.078310 0.284711 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3199(5) 0.4310(5) 0.8700(4) 0.0690(14) Uani 1 1 d . . . . .
H28 H 0.414036 0.424647 0.879712 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4025(5) 0.6568(5) 0.2874(4) 0.0671(13) Uani 1 1 d . . . . .
H8A H 0.377919 0.697269 0.239743 0.101 Uiso 1 1 calc R U . . .
H8B H 0.337254 0.576678 0.259488 0.101 Uiso 1 1 calc R U . . .
H8C H 0.501075 0.654120 0.295914 0.101 Uiso 1 1 calc R U . . .
C26 C 0.1112(5) 0.4297(4) 0.9286(3) 0.0595(12) Uani 1 1 d . . . . .
H26 H 0.063379 0.421706 0.977561 0.071 Uiso 1 1 calc R U . . .
C20 C 0.0584(6) -0.1250(4) 0.3682(5) 0.0741(15) Uani 1 1 d . . . . .
H20 H 0.036208 -0.207651 0.349235 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1604(6) -0.0517(4) 0.4617(4) 0.0680(13) Uani 1 1 d . . . . .
H21 H 0.206552 -0.084695 0.506655 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1992(6) 0.1397(4) 0.0124(4) 0.0674(14) Uani 1 1 d . . . . .
H13 H 0.149554 0.083622 -0.054960 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7361(5) 1.1744(4) 1.1650(4) 0.0598(12) Uani 1 1 d . . . . .
H6A H 0.703927 1.245261 1.182559 0.072 Uiso 1 1 calc R U . . .
H6B H 0.834622 1.193362 1.210604 0.072 Uiso 1 1 calc R U . . .
C19 C -0.0116(7) -0.0769(4) 0.3022(4) 0.0784(17) Uani 1 1 d . . . . .
H19 H -0.081721 -0.127044 0.238608 0.094 Uiso 1 1 calc R U . . .
C14 C 0.3438(6) 0.1968(4) 0.0378(3) 0.0668(14) Uani 1 1 d . . . . .
H14 H 0.392066 0.181828 -0.012533 0.080 Uiso 1 1 calc R U . . .
C1 C 0.3655(6) 0.9278(4) 0.8224(4) 0.0662(13) Uani 1 1 d . . . . .
H1A H 0.323395 0.993168 0.826944 0.079 Uiso 1 1 calc R U . . .
H1B H 0.458351 0.957105 0.877710 0.079 Uiso 1 1 calc R U . . .
C12 C 0.1258(5) 0.1635(5) 0.0847(4) 0.0713(15) Uani 1 1 d . . . . .
H12 H 0.026431 0.124831 0.065967 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7810(6) 1.2275(4) 1.0224(4) 0.0727(16) Uani 1 1 d . . . . .
H5A H 0.879828 1.275730 1.065481 0.087 Uiso 1 1 calc R U . . .
H5B H 0.718525 1.279025 1.025744 0.087 Uiso 1 1 calc R U . . .
C4 C 0.7768(6) 1.1694(5) 0.9114(4) 0.0838(18) Uani 1 1 d . . . . .
H4A H 0.828796 1.227977 0.888001 0.101 Uiso 1 1 calc R U . . .
H4B H 0.823827 1.106859 0.906500 0.101 Uiso 1 1 calc R U . . .
C2 C 0.4754(9) 0.9658(7) 0.6944(5) 0.146(4) Uani 1 1 d . . . . .
H2A H 0.477361 0.921411 0.624826 0.175 Uiso 1 1 calc R U . . .
H2B H 0.423421 1.022811 0.685503 0.175 Uiso 1 1 calc R U . . .
C3 C 0.6134(8) 1.0307(6) 0.7494(5) 0.117(3) Uani 1 1 d . . . . .
H3A H 0.655279 1.069215 0.706786 0.140 Uiso 1 1 calc R U . . .
H3B H 0.668555 0.977193 0.763238 0.140 Uiso 1 1 calc R U . . .
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'
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 O1 52.68(8) . . ?
O2 Tb1 O10 143.45(9) . . ?
O2 Tb1 C16 26.43(9) . . ?
O5 Tb1 O2 75.32(8) . . ?
O5 Tb1 O1W 73.85(9) . . ?
O5 Tb1 O4 84.83(8) . 2_666 ?
O5 Tb1 O6 107.99(9) . 2_566 ?
O5 Tb1 O1 78.49(9) . . ?
O5 Tb1 O10 139.70(9) . . ?
O5 Tb1 C16 77.10(9) . . ?
O1W Tb1 O2 131.82(8) . . ?
O1W Tb1 O1 147.83(9) . . ?
O1W Tb1 O10 69.35(8) . . ?
O1W Tb1 C16 149.21(9) . . ?
O4 Tb1 O2 129.48(9) 2_666 . ?
O4 Tb1 O1W 83.17(9) 2_666 . ?
O4 Tb1 O6 151.90(9) 2_666 2_566 ?
O4 Tb1 O1 78.23(8) 2_666 . ?
O4 Tb1 O10 75.17(9) 2_666 . ?
O4 Tb1 C16 104.28(10) 2_666 . ?
O6 Tb1 O2 78.52(8) 2_566 . ?
O6 Tb1 O1W 76.94(9) 2_566 . ?
O6 Tb1 O1 128.09(8) 2_566 . ?
O6 Tb1 O10 79.32(8) 2_566 . ?
O6 Tb1 C16 102.95(10) 2_566 . ?
O1 Tb1 O10 128.95(9) . . ?
O1 Tb1 C16 26.36(9) . . ?
O10 Tb1 C16 141.38(10) . . ?
O3 Tb1 O2 77.78(8) . . ?
O3 Tb1 O5 146.56(10) . . ?
O3 Tb1 O1W 139.59(9) . . ?
O3 Tb1 O4 97.43(9) . 2_666 ?
O3 Tb1 O6 85.46(10) . 2_566 ?
O3 Tb1 O1 69.46(10) . . ?
O3 Tb1 O10 71.80(9) . . ?
O3 Tb1 C16 69.99(10) . . ?
C16 O2 Tb1 94.05(19) . . ?
C23 O5 Tb1 172.9(2) . . ?
Tb1 O1W H1WA 109.7 . . ?
Tb1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 104.1 . . ?
C9 O4 Tb1 137.1(2) . 2_666 ?
C23 O6 Tb1 122.2(2) . 2_566 ?
C16 O1 Tb1 91.5(2) . . ?
Tb1 O10 H10 119.3(14) . . ?
C7 O10 Tb1 127.9(2) . . ?
C7 O10 H10 109.4(14) . . ?
C9 O3 Tb1 167.6(3) . . ?
C2 O7 C1 117.1(4) . . ?
O4 C9 C10 117.7(3) . . ?
O3 C9 O4 123.7(3) . . ?
O3 C9 C10 118.6(3) . . ?
O5 C23 O6 122.8(3) . . ?
O5 C23 C24 119.3(3) . . ?
O6 C23 C24 117.9(3) . . ?
C15 C10 C9 120.2(3) . . ?
C15 C10 C11 119.0(3) . . ?
C11 C10 C9 120.7(3) . . ?
C25 C24 C23 120.3(3) . . ?
C29 C24 C23 120.9(3) . . ?
C29 C24 C25 118.8(3) . . ?
O2 C16 Tb1 59.52(16) . . ?
O2 C16 C17 119.3(3) . . ?
O1 C16 Tb1 62.15(17) . . ?
O1 C16 O2 121.3(3) . . ?
O1 C16 C17 119.4(3) . . ?
C17 C16 Tb1 172.3(2) . . ?
C22 C17 C16 120.5(3) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 C22 118.7(4) . . ?
C4 O8 C3 112.2(5) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C29 H29 119.5 . . ?
C24 C29 C28 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C6 O9 C5 114.9(4) . . ?
O10 C7 H7A 109.1 . . ?
O10 C7 H7B 109.1 . . ?
O10 C7 C8 112.5(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
O9 C6 H6A 110.5 . . ?
O9 C6 H6B 110.5 . . ?
O9 C6 C1 105.9(4) . 2_677 ?
H6A C6 H6B 108.7 . . ?
C1 C6 H6A 110.5 2_677 . ?
C1 C6 H6B 110.5 2_677 . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
O7 C1 C6 107.8(3) . 2_677 ?
O7 C1 H1A 110.1 . . ?
O7 C1 H1B 110.1 . . ?
C6 C1 H1A 110.1 2_677 . ?
C6 C1 H1B 110.1 2_677 . ?
H1A C1 H1B 108.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
O9 C5 H5A 110.2 . . ?
O9 C5 H5B 110.2 . . ?
O9 C5 C4 107.4(4) . . ?
H5A C5 H5B 108.5 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
O8 C4 C5 109.0(5) . . ?
O8 C4 H4A 109.9 . . ?
O8 C4 H4B 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O7 C2 H2A 105.9 . . ?
O7 C2 H2B 105.9 . . ?
H2A C2 H2B 106.2 . . ?
C3 C2 O7 125.7(8) . . ?
C3 C2 H2A 105.9 . . ?
C3 C2 H2B 105.9 . . ?
O8 C3 H3A 108.7 . . ?
O8 C3 H3B 108.7 . . ?
C2 C3 O8 114.4(7) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
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 2.452(2) . ?
Tb1 O5 2.313(2) . ?
Tb1 O1W 2.426(2) . ?
Tb1 O4 2.315(2) 2_666 ?
Tb1 O6 2.347(2) 2_566 ?
Tb1 O1 2.510(3) . ?
Tb1 O10 2.531(2) . ?
Tb1 O3 2.296(3) . ?
Tb1 C16 2.838(3) . ?
O2 C16 1.266(4) . ?
O5 C23 1.257(4) . ?
O1W H1WA 0.8579 . ?
O1W H1WB 0.8580 . ?
O4 C9 1.258(4) . ?
O6 C23 1.262(4) . ?
O1 C16 1.260(4) . ?
O10 H10 0.849(9) . ?
O10 C7 1.430(5) . ?
O3 C9 1.242(4) . ?
O7 C1 1.418(5) . ?
O7 C2 1.388(7) . ?
C9 C10 1.493(4) . ?
C23 C24 1.500(5) . ?
C10 C15 1.379(5) . ?
C10 C11 1.388(5) . ?
C24 C25 1.381(5) . ?
C24 C29 1.376(5) . ?
C16 C17 1.501(5) . ?
C17 C22 1.391(6) . ?
C17 C18 1.385(6) . ?
O8 C4 1.409(6) . ?
O8 C3 1.424(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(6) . ?
O9 C6 1.400(6) . ?
O9 C5 1.412(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.492(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.399(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(6) . ?
C27 C26 1.363(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(6) . ?
C28 H28 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.362(7) . ?
C20 C19 1.372(8) . ?
C21 H21 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.359(7) . ?
C13 C12 1.369(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.509(6) 2_677 ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C12 H12 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.491(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.335(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
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 C16 O1 7.2(3) . . . . ?
Tb1 O2 C16 C17 -171.2(3) . . . . ?
Tb1 O4 C9 O3 13.0(6) 2_666 . . . ?
Tb1 O4 C9 C10 -164.2(2) 2_666 . . . ?
Tb1 O6 C23 O5 5.6(4) 2_566 . . . ?
Tb1 O6 C23 C24 -173.35(19) 2_566 . . . ?
Tb1 O1 C16 O2 -7.0(3) . . . . ?
Tb1 O1 C16 C17 171.4(3) . . . . ?
Tb1 O10 C7 C8 -88.3(4) . . . . ?
Tb1 O3 C9 O4 84.6(12) . . . . ?
Tb1 O3 C9 C10 -98.2(11) . . . . ?
O2 C16 C17 C22 -164.1(4) . . . . ?
O2 C16 C17 C18 14.4(5) . . . . ?
O5 C23 C24 C25 -177.9(3) . . . . ?
O5 C23 C24 C29 0.1(5) . . . . ?
O4 C9 C10 C15 -10.2(5) . . . . ?
O4 C9 C10 C11 166.5(4) . . . . ?
O6 C23 C24 C25 1.1(5) . . . . ?
O6 C23 C24 C29 179.0(3) . . . . ?
O1 C16 C17 C22 17.4(5) . . . . ?
O1 C16 C17 C18 -164.1(4) . . . . ?
O3 C9 C10 C15 172.4(4) . . . . ?
O3 C9 C10 C11 -10.8(5) . . . . ?
O7 C2 C3 O8 -68.2(13) . . . . ?
C9 C10 C15 C14 175.8(4) . . . . ?
C9 C10 C11 C12 -175.0(4) . . . . ?
C23 C24 C25 C26 179.1(4) . . . . ?
C23 C24 C29 C28 -179.7(4) . . . . ?
C10 C15 C14 C13 -0.9(8) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C24 C29 C28 C27 0.8(8) . . . . ?
C16 C17 C22 C21 178.0(4) . . . . ?
C16 C17 C18 C19 -178.4(5) . . . . ?
C17 C22 C21 C20 0.9(7) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C25 C24 C29 C28 -1.8(6) . . . . ?
C29 C24 C25 C26 1.1(6) . . . . ?
O9 C5 C4 O8 71.4(6) . . . . ?
C15 C10 C11 C12 1.9(7) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C11 C10 C15 C14 -1.0(7) . . . . ?
C18 C17 C22 C21 -0.5(7) . . . . ?
C28 C27 C26 C25 -1.7(8) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C21 C20 C19 C18 0.5(9) . . . . ?
C6 O9 C5 C4 176.6(5) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C14 C13 C12 C11 -1.2(9) . . . . ?
C1 O7 C2 C3 56.2(12) . . . . ?
C12 C13 C14 C15 2.0(9) . . . . ?
C5 O9 C6 C1 161.1(5) . . . 2_677 ?
C4 O8 C3 C2 168.1(7) . . . . ?
C2 O7 C1 C6 179.0(6) . . . 2_677 ?
C3 O8 C4 C5 -160.3(5) . . . . ?
