#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:43:46 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242161.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_7242161
loop_
_publ_author_name
'Wang, Ruirui'
'Yao, Binling'
'Bai, Feifei'
'Wang, Wen'
'Li, Licun'
'Ma, Yue'
'Wang, Qinglun'
'Zhao, Bin'
'Zhang, Yuanzhu'
_publ_section_title
;
 A seven-coordinated DyIII single-ion magnet with C2v symmetry constructed
 by a multidentate Schiff-base ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1718
_journal_page_last               1722
_journal_paper_doi               10.1039/D0CE01826K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H24 Cl3 N2 O5 Tb'
_chemical_formula_sum            'C28 H24 Cl3 N2 O5 Tb'
_chemical_formula_weight         733.76
_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             2020-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                101.392(2)
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                98.318(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1546(5)
_cell_length_b                   12.2361(7)
_cell_length_c                   14.7108(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.83
_cell_volume                     1422.97(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.12
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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  0.0435
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27225
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.827
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8856.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.097
_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     358
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0320
_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)+(0.0301P)²+1.7813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5346
_reflns_number_total             6441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01826k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242160--7242161.cif.'
_cod_database_code               7242161
_shelx_shelxl_version_number     2014/7
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N9(H9), N10(H10), C2(H2), C3(H3), C4(H4), C10(H10A), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26),
  C27(H27)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C)
;
_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 0.22364(3) 0.28451(2) 0.71884(2) 0.03330(6) Uani 1 1 d . . . . .
Cl8 Cl -0.04523(15) 0.22456(11) 0.81050(8) 0.0630(3) Uani 1 1 d . . . . .
Cl6 Cl 0.53911(15) 0.33186(11) 0.67941(8) 0.0608(3) Uani 1 1 d . . . . .
Cl7 Cl 0.24077(18) 0.07189(9) 0.64850(8) 0.0631(3) Uani 1 1 d . . . . .
O3 O 0.3644(3) 0.2457(2) 0.86233(18) 0.0416(6) Uani 1 1 d . . . . .
O2 O 0.2653(3) 0.4328(2) 0.84258(16) 0.0374(6) Uani 1 1 d . . . . .
O11 O 0.3661(4) 0.7221(2) 0.78499(17) 0.0415(6) Uani 1 1 d . . . . .
O5 O 0.0107(4) 0.2409(2) 0.58738(19) 0.0513(8) Uani 1 1 d . . . . .
O4 O 0.2017(4) 0.4299(2) 0.64184(17) 0.0400(6) Uani 1 1 d . . . . .
N9 N 0.2023(4) 0.6311(2) 0.9133(2) 0.0344(7) Uani 1 1 d . . . . .
H9 H 0.2288 0.5834 0.8666 0.041 Uiso 1 1 calc R . . . .
N10 N 0.3622(4) 0.6206(2) 0.6034(2) 0.0331(7) Uani 1 1 d . . . . .
H10 H 0.3302 0.5824 0.6449 0.040 Uiso 1 1 calc R . . . .
C1 C 0.3445(5) 0.3208(3) 0.9432(3) 0.0345(8) Uani 1 1 d . . . . .
C2 C 0.3740(5) 0.3067(4) 1.0319(3) 0.0425(9) Uani 1 1 d . . . . .
H2 H 0.4142 0.2422 1.0411 0.051 Uiso 1 1 calc R . . . .
C3 C 0.3443(6) 0.3879(4) 1.1080(3) 0.0499(11) Uani 1 1 d . . . . .
H3 H 0.3650 0.3773 1.1676 0.060 Uiso 1 1 calc R . . . .
C4 C 0.2855(5) 0.4822(4) 1.0964(3) 0.0452(10) Uani 1 1 d . . . . .
H4 H 0.2644 0.5353 1.1479 0.054 Uiso 1 1 calc R . . . .
C5 C 0.2561(5) 0.5005(3) 1.0059(2) 0.0338(8) Uani 1 1 d . . . . .
C6 C 0.2870(4) 0.4195(3) 0.9272(2) 0.0316(8) Uani 1 1 d . . . . .
C7 C 0.2071(5) 0.6032(3) 0.9939(2) 0.0356(8) Uani 1 1 d . . . . .
C8 C 0.1578(5) 0.7325(3) 0.8947(3) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.2420(5) 0.7789(3) 0.8261(2) 0.0351(8) Uani 1 1 d . . . . .
C10 C 0.1982(5) 0.8747(3) 0.8022(3) 0.0444(10) Uani 1 1 d . . . . .
H10A H 0.2535 0.9058 0.7560 0.053 Uiso 1 1 calc R . . . .
C11 C 0.0704(6) 0.9242(4) 0.8481(4) 0.0600(13) Uani 1 1 d . . . . .
H11 H 0.0398 0.9886 0.8324 0.072 Uiso 1 1 calc R . . . .
C12 C -0.0100(6) 0.8787(4) 0.9159(4) 0.0638(13) Uani 1 1 d . . . . .
H12 H -0.0951 0.9125 0.9463 0.077 Uiso 1 1 calc R . . . .
C13 C 0.0333(5) 0.7829(4) 0.9401(3) 0.0511(11) Uani 1 1 d . . . . .
H13 H -0.0215 0.7528 0.9869 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4699(5) 0.7751(3) 0.7270(3) 0.0373(8) Uani 1 1 d . . . . .
C15 C 0.4663(5) 0.7253(3) 0.6336(3) 0.0348(8) Uani 1 1 d . . . . .
C16 C 0.5636(5) 0.7785(3) 0.5738(3) 0.0472(10) Uani 1 1 d . . . . .
H16 H 0.5606 0.7466 0.5108 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6643(6) 0.8780(4) 0.6072(3) 0.0561(12) Uani 1 1 d . . . . .
H17 H 0.7272 0.9146 0.5665 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6735(6) 0.9249(4) 0.7012(3) 0.0555(12) Uani 1 1 d . . . . .
H18 H 0.7449 0.9914 0.7236 0.067 Uiso 1 1 calc R . . . .
C19 C 0.5772(6) 0.8732(3) 0.7611(3) 0.0487(10) Uani 1 1 d . . . . .
H19 H 0.5840 0.9039 0.8244 0.058 Uiso 1 1 calc R . . . .
C20 C 0.3114(5) 0.5779(3) 0.5185(3) 0.0372(8) Uani 1 1 d . . . . .
H20 H 0.3441 0.6194 0.4734 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2100(5) 0.4730(3) 0.4898(3) 0.0369(8) Uani 1 1 d . . . . .
C22 C 0.1569(5) 0.4047(3) 0.5544(2) 0.0332(8) Uani 1 1 d . . . . .
C23 C 0.0520(5) 0.3013(3) 0.5188(3) 0.0371(8) Uani 1 1 d . . . . .
C24 C -0.1232(7) 0.1474(4) 0.5662(4) 0.0660(14) Uani 1 1 d . . . . .
H24A H -0.0888 0.0883 0.5205 0.099 Uiso 1 1 calc GR . . . .
H24B H -0.2182 0.1723 0.5425 0.099 Uiso 1 1 calc GR . . . .
H24C H -0.1515 0.1196 0.6216 0.099 Uiso 1 1 calc GR . . . .
C25 C 0.0048(5) 0.2682(4) 0.4271(3) 0.0468(10) Uani 1 1 d . . . . .
H25 H -0.0635 0.2000 0.4059 0.056 Uiso 1 1 calc R . . . .
C26 C 0.0605(6) 0.3385(4) 0.3651(3) 0.0545(11) Uani 1 1 d . . . . .
H26 H 0.0290 0.3161 0.3026 0.065 Uiso 1 1 calc R . . . .
C27 C 0.1590(6) 0.4379(4) 0.3949(3) 0.0488(10) Uani 1 1 d . . . . .
H27 H 0.1936 0.4836 0.3530 0.059 Uiso 1 1 calc R . . . .
C28 C 0.4651(7) 0.1605(4) 0.8655(4) 0.0638(14) Uani 1 1 d . . . . .
H28A H 0.5723 0.1948 0.8923 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.4771 0.1195 0.8037 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.4137 0.1097 0.9026 0.096 Uiso 1 1 calc GR . . . .
H7 H 0.181(5) 0.656(3) 1.047(3) 0.036(10) Uiso 1 1 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'
Cl Cl 0.1484 0.1585 '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
Cl6 Tb1 Cl8 160.39(4) . . ?
Cl7 Tb1 Cl8 90.58(4) . . ?
Cl7 Tb1 Cl6 88.01(4) . . ?
O3 Tb1 Cl8 80.75(7) . . ?
O3 Tb1 Cl6 79.64(7) . . ?
O3 Tb1 Cl7 84.49(6) . . ?
O2 Tb1 Cl8 82.59(7) . . ?
O2 Tb1 Cl6 88.63(8) . . ?
O2 Tb1 Cl7 149.14(7) . . ?
O2 Tb1 O3 64.74(8) . . ?
O2 Tb1 O5 129.91(10) . . ?
O2 Tb1 O4 80.95(8) . . ?
O5 Tb1 Cl8 80.65(8) . . ?
O5 Tb1 Cl6 118.05(8) . . ?
O5 Tb1 Cl7 77.83(7) . . ?
O5 Tb1 O3 154.09(9) . . ?
O4 Tb1 Cl8 114.30(8) . . ?
O4 Tb1 Cl6 81.31(8) . . ?
O4 Tb1 Cl7 128.67(7) . . ?
O4 Tb1 O3 140.83(9) . . ?
O4 Tb1 O5 64.22(9) . . ?
C1 O3 Tb1 114.3(2) . . ?
C1 O3 C28 118.5(3) . . ?
C28 O3 Tb1 127.1(3) . . ?
C6 O2 Tb1 122.6(2) . . ?
C9 O11 C14 117.1(3) . . ?
C23 O5 Tb1 112.9(2) . . ?
C23 O5 C24 117.2(3) . . ?
C24 O5 Tb1 128.3(2) . . ?
C22 O4 Tb1 118.6(2) . . ?
C7 N9 H9 116.8 . . ?
C7 N9 C8 126.5(3) . . ?
C8 N9 H9 116.8 . . ?
C15 N10 H10 117.3 . . ?
C20 N10 H10 117.3 . . ?
C20 N10 C15 125.5(3) . . ?
O3 C1 C6 112.9(3) . . ?
C2 C1 O3 126.3(3) . . ?
C2 C1 C6 120.8(4) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C7 C5 C4 120.1(3) . . ?
C7 C5 C6 119.7(3) . . ?
O2 C6 C1 119.7(3) . . ?
O2 C6 C5 122.8(3) . . ?
C5 C6 C1 117.5(3) . . ?
N9 C7 C5 122.4(3) . . ?
N9 C7 H7 118(2) . . ?
C5 C7 H7 120(2) . . ?
C9 C8 N9 117.7(3) . . ?
C13 C8 N9 122.2(4) . . ?
C13 C8 C9 120.1(4) . . ?
O11 C9 C8 115.6(3) . . ?
C10 C9 O11 124.4(4) . . ?
C10 C9 C8 120.0(4) . . ?
C9 C10 H10A 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.6(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 O11 118.1(3) . . ?
C19 C14 O11 121.4(3) . . ?
C19 C14 C15 120.4(4) . . ?
C14 C15 N10 118.1(3) . . ?
C16 C15 N10 122.6(3) . . ?
C16 C15 C14 119.3(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
N10 C20 H20 117.7 . . ?
N10 C20 C21 124.6(3) . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 C27 118.7(4) . . ?
C22 C21 C27 120.3(4) . . ?
O4 C22 C21 123.9(3) . . ?
O4 C22 C23 119.5(3) . . ?
C21 C22 C23 116.6(3) . . ?
O5 C23 C22 111.6(3) . . ?
C25 C23 O5 126.1(4) . . ?
C25 C23 C22 122.4(4) . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 120.4 . . ?
C23 C25 C26 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.5 . . ?
C21 C27 H27 119.8 . . ?
C26 C27 C21 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 Cl8 2.6675(12) . ?
Tb1 Cl6 2.6467(12) . ?
Tb1 Cl7 2.6271(10) . ?
Tb1 O3 2.556(3) . ?
Tb1 O2 2.287(2) . ?
Tb1 O5 2.517(3) . ?
Tb1 O4 2.316(2) . ?
O3 C1 1.378(4) . ?
O3 C28 1.425(5) . ?
O2 C6 1.302(4) . ?
O11 C9 1.385(5) . ?
O11 C14 1.389(4) . ?
O5 C23 1.379(5) . ?
O5 C24 1.447(5) . ?
O4 C22 1.300(4) . ?
N9 H9 0.8600 . ?
N9 C7 1.299(5) . ?
N9 C8 1.417(5) . ?
N10 H10 0.8600 . ?
N10 C15 1.420(5) . ?
N10 C20 1.296(5) . ?
C1 C2 1.375(5) . ?
C1 C6 1.417(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(5) . ?
C5 C6 1.416(5) . ?
C5 C7 1.415(5) . ?
C7 H7 0.95(4) . ?
C8 C9 1.391(5) . ?
C8 C13 1.372(6) . ?
C9 C10 1.381(5) . ?
C10 H10A 0.9300 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(5) . ?
C14 C19 1.383(6) . ?
C15 C16 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.408(5) . ?
C21 C22 1.415(5) . ?
C21 C27 1.419(5) . ?
C22 C23 1.424(5) . ?
C23 C25 1.367(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.406(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.349(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O3 C1 C2 164.7(3) . . . . ?
Tb1 O3 C1 C6 -15.0(4) . . . . ?
Tb1 O2 C6 C1 22.7(5) . . . . ?
Tb1 O2 C6 C5 -157.5(3) . . . . ?
Tb1 O5 C23 C22 -26.3(4) . . . . ?
Tb1 O5 C23 C25 152.1(4) . . . . ?
Tb1 O4 C22 C21 -148.8(3) . . . . ?
Tb1 O4 C22 C23 29.3(5) . . . . ?
O3 C1 C2 C3 -178.1(4) . . . . ?
O3 C1 C6 O2 -2.6(5) . . . . ?
O3 C1 C6 C5 177.6(3) . . . . ?
O11 C9 C10 C11 179.6(4) . . . . ?
O11 C14 C15 N10 -2.7(5) . . . . ?
O11 C14 C15 C16 177.6(4) . . . . ?
O11 C14 C19 C18 -177.8(4) . . . . ?
O5 C23 C25 C26 -178.6(4) . . . . ?
O4 C22 C23 O5 0.6(5) . . . . ?
O4 C22 C23 C25 -177.9(4) . . . . ?
N9 C8 C9 O11 -2.2(5) . . . . ?
N9 C8 C9 C10 177.0(3) . . . . ?
N9 C8 C13 C12 -176.9(4) . . . . ?
N10 C15 C16 C17 -178.5(4) . . . . ?
N10 C20 C21 C22 -0.7(6) . . . . ?
N10 C20 C21 C27 178.0(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C1 C6 O2 177.7(3) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C7 -175.1(4) . . . . ?
C4 C5 C6 O2 -178.7(3) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C4 C5 C7 N9 169.6(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C5 C7 N9 -6.0(6) . . . . ?
C7 N9 C8 C9 143.9(4) . . . . ?
C7 N9 C8 C13 -37.8(6) . . . . ?
C7 C5 C6 O2 -3.1(5) . . . . ?
C7 C5 C6 C1 176.6(3) . . . . ?
C8 N9 C7 C5 -178.8(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 O11 C14 C15 -115.2(4) . . . . ?
C9 O11 C14 C19 66.4(5) . . . . ?
C9 C8 C13 C12 1.3(6) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 C8 -0.6(8) . . . . ?
C13 C8 C9 O11 179.6(3) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C14 O11 C9 C8 -170.1(3) . . . . ?
C14 O11 C9 C10 10.8(5) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 N10 C20 C21 179.0(4) . . . . ?
C15 C14 C19 C18 3.8(7) . . . . ?
C15 C16 C17 C18 1.8(7) . . . . ?
C16 C17 C18 C19 -2.0(8) . . . . ?
C17 C18 C19 C14 -0.8(7) . . . . ?
C19 C14 C15 N10 175.7(4) . . . . ?
C19 C14 C15 C16 -4.0(6) . . . . ?
C20 N10 C15 C14 161.1(4) . . . . ?
C20 N10 C15 C16 -19.2(6) . . . . ?
C20 C21 C22 O4 -3.1(6) . . . . ?
C20 C21 C22 C23 178.7(4) . . . . ?
C20 C21 C27 C26 -179.3(4) . . . . ?
C21 C22 C23 O5 178.9(3) . . . . ?
C21 C22 C23 C25 0.4(6) . . . . ?
C22 C21 C27 C26 -0.6(7) . . . . ?
C22 C23 C25 C26 -0.3(6) . . . . ?
C23 C25 C26 C27 -0.3(7) . . . . ?
C24 O5 C23 C22 166.6(4) . . . . ?
C24 O5 C23 C25 -15.0(6) . . . . ?
C25 C26 C27 C21 0.7(7) . . . . ?
C27 C21 C22 O4 178.2(4) . . . . ?
C27 C21 C22 C23 0.0(6) . . . . ?
C28 O3 C1 C2 -18.5(6) . . . . ?
C28 O3 C1 C6 161.8(4) . . . . ?
