#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:43:19 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/83/7048387.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_7048387
loop_
_publ_author_name
'Wu, Dong-Fang'
'Liu, Zhen'
'Ren, Peng'
'Liu, Xiao-He'
'Wang, Ning'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 A new family of dinuclear lanthanide complexes constructed from an
 8-hydroxyquinoline Schiff base and β-diketone: magnetic properties and
 near-infrared luminescence.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1392
_journal_page_last               1403
_journal_paper_doi               10.1039/c8dt04384a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C92 H64 N6 O14 Tb2'
_chemical_formula_sum            'C92 H64 N6 O14 Tb2'
_chemical_formula_weight         1795.33
_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     direct
_audit_creation_date             2018-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.9160(10)
_cell_angle_beta                 107.5640(10)
_cell_angle_gamma                108.860(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9942(13)
_cell_length_b                   13.7640(16)
_cell_length_c                   14.1936(15)
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1889.2(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24373
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.013
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0222P)²+1.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7677
_reflns_number_total             8535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04384a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7048384--7048389.cif.'
_cod_database_code               7048387
_shelx_shelxl_version_number     2018/3
_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   0.774
_shelx_estimated_absorpt_t_min   0.699
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_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
Tb1 Tb 0.67810(2) 0.55199(2) 0.10713(2) 0.02017(4) Uani 1 1 d .
O1 O 0.55829(15) 0.52185(13) -0.07284(12) 0.0228(3) Uani 1 1 d .
O2 O 1.0926(2) 0.7046(2) 0.68521(16) 0.0519(6) Uani 1 1 d .
O3 O 1.1967(2) 0.86270(19) 0.67321(17) 0.0578(6) Uani 1 1 d .
O4 O 0.67087(16) 0.39205(13) 0.02861(13) 0.0268(4) Uani 1 1 d .
O5 O 0.68172(17) 0.44061(13) 0.22070(12) 0.0282(4) Uani 1 1 d .
O6 O 0.70809(17) 0.66175(13) 0.25388(12) 0.0262(4) Uani 1 1 d .
O7 O 0.72214(17) 0.72183(13) 0.08069(12) 0.0258(3) Uani 1 1 d .
N1 N 0.83641(18) 0.58807(14) 0.01004(14) 0.0214(4) Uani 1 1 d .
N2 N 0.9479(2) 0.62807(17) 0.21332(15) 0.0281(4) Uani 1 1 d .
N3 N 1.1297(2) 0.7692(2) 0.63637(18) 0.0412(6) Uani 1 1 d .
C1 C 0.7776(2) 0.56656(17) -0.09203(17) 0.0214(4) Uani 1 1 d .
C2 C 0.6300(2) 0.53236(18) -0.13449(17) 0.0223(5) Uani 1 1 d .
C3 C 0.5708(2) 0.51080(19) -0.23894(18) 0.0262(5) Uani 1 1 d .
H3 H 0.473665 0.488083 -0.269613 0.031 Uiso 1 1 calc R
C4 C 0.6505(3) 0.5216(2) -0.30073(19) 0.0326(6) Uani 1 1 d .
H4 H 0.605653 0.506200 -0.372161 0.039 Uiso 1 1 calc R
C5 C 0.7909(3) 0.5537(2) -0.26167(19) 0.0319(6) Uani 1 1 d .
H5 H 0.842262 0.559570 -0.305338 0.038 Uiso 1 1 calc R
C6 C 0.8577(2) 0.57794(18) -0.15574(19) 0.0253(5) Uani 1 1 d .
C7 C 1.0017(2) 0.6134(2) -0.1077(2) 0.0291(5) Uani 1 1 d .
H7 H 1.058842 0.621089 -0.147187 0.035 Uiso 1 1 calc R
C8 C 1.0590(2) 0.6366(2) -0.0045(2) 0.0288(5) Uani 1 1 d .
H8 H 1.155992 0.661536 0.028348 0.035 Uiso 1 1 calc R
C9 C 0.9729(2) 0.62310(18) 0.05246(18) 0.0240(5) Uani 1 1 d .
C10 C 1.0288(2) 0.64832(19) 0.16347(19) 0.0278(5) Uani 1 1 d .
H10 H 1.125462 0.679769 0.198416 0.033 Uiso 1 1 calc R
C11 C 1.0052(2) 0.6635(2) 0.32104(18) 0.0286(5) Uani 1 1 d .
C12 C 1.0905(3) 0.7684(2) 0.3668(2) 0.0353(6) Uani 1 1 d .
H12 H 1.118706 0.816158 0.326755 0.042 Uiso 1 1 calc R
C13 C 1.1338(3) 0.8025(2) 0.4712(2) 0.0377(6) Uani 1 1 d .
H13 H 1.192446 0.873491 0.503318 0.045 Uiso 1 1 calc R
C14 C 1.0910(3) 0.7323(2) 0.52720(19) 0.0329(6) Uani 1 1 d .
C15 C 1.0087(3) 0.6281(2) 0.4831(2) 0.0366(6) Uani 1 1 d .
H15 H 0.981932 0.580385 0.523620 0.044 Uiso 1 1 calc R
C16 C 0.9657(3) 0.5939(2) 0.3792(2) 0.0347(6) Uani 1 1 d .
H16 H 0.908884 0.522285 0.347921 0.042 Uiso 1 1 calc R
C17 C 0.5761(3) 0.2521(2) -0.1505(2) 0.0350(6) Uani 1 1 d .
H17 H 0.607916 0.325583 -0.148115 0.042 Uiso 1 1 calc R
C18 C 0.5388(3) 0.1818(2) -0.2410(2) 0.0422(7) Uani 1 1 d .
H18 H 0.546890 0.206924 -0.299586 0.051 Uiso 1 1 calc R
C19 C 0.4898(3) 0.0752(2) -0.2452(2) 0.0464(7) Uani 1 1 d .
H19 H 0.464364 0.026579 -0.306874 0.056 Uiso 1 1 calc R
C20 C 0.4778(3) 0.0396(2) -0.1619(2) 0.0469(8) Uani 1 1 d .
H20 H 0.441935 -0.034047 -0.165768 0.056 Uiso 1 1 calc R
C21 C 0.5177(3) 0.1102(2) -0.0703(2) 0.0401(7) Uani 1 1 d .
H21 H 0.510024 0.084156 -0.012060 0.048 Uiso 1 1 calc R
C22 C 0.5680(2) 0.21723(19) -0.06329(19) 0.0269(5) Uani 1 1 d .
C23 C 0.6094(2) 0.29836(18) 0.03186(18) 0.0247(5) Uani 1 1 d .
C24 C 0.5799(3) 0.2696(2) 0.11657(19) 0.0291(5) Uani 1 1 d .
H24 H 0.530176 0.197518 0.111999 0.035 Uiso 1 1 calc R
C25 C 0.6198(2) 0.34160(19) 0.20770(18) 0.0267(5) Uani 1 1 d .
C26 C 0.5920(3) 0.3038(2) 0.29750(19) 0.0321(6) Uani 1 1 d .
C27 C 0.5053(3) 0.2023(2) 0.2907(2) 0.0440(7) Uani 1 1 d .
H27 H 0.461224 0.153759 0.226902 0.053 Uiso 1 1 calc R
C28 C 0.4819(4) 0.1704(3) 0.3750(3) 0.0563(9) Uani 1 1 d .
H28 H 0.421050 0.100859 0.368524 0.068 Uiso 1 1 calc R
C29 C 0.5467(4) 0.2395(3) 0.4685(3) 0.0568(9) Uani 1 1 d .
H29 H 0.532001 0.217529 0.526762 0.068 Uiso 1 1 calc R
C30 C 0.6330(3) 0.3406(3) 0.4766(2) 0.0521(9) Uani 1 1 d .
H30 H 0.677654 0.388459 0.540779 0.062 Uiso 1 1 calc R
C31 C 0.6551(3) 0.3730(3) 0.3918(2) 0.0394(6) Uani 1 1 d .
H31 H 0.713950 0.443238 0.398308 0.047 Uiso 1 1 calc R
C32 C 0.7491(3) 0.7133(2) 0.4542(2) 0.0352(6) Uani 1 1 d .
H32 H 0.709461 0.641635 0.418879 0.042 Uiso 1 1 calc R
C33 C 0.7753(3) 0.7373(2) 0.5575(2) 0.0420(7) Uani 1 1 d .
H33 H 0.753096 0.682158 0.591891 0.050 Uiso 1 1 calc R
C34 C 0.8327(3) 0.8399(3) 0.6104(2) 0.0423(7) Uani 1 1 d .
H34 H 0.853657 0.856285 0.681501 0.051 Uiso 1 1 calc R
C35 C 0.8596(4) 0.9188(3) 0.5590(2) 0.0536(9) Uani 1 1 d .
H35 H 0.897167 0.990246 0.594700 0.064 Uiso 1 1 calc R
C36 C 0.8325(4) 0.8955(2) 0.4554(2) 0.0462(8) Uani 1 1 d .
H36 H 0.850328 0.951027 0.420817 0.055 Uiso 1 1 calc R
C37 C 0.7795(2) 0.7913(2) 0.40195(18) 0.0275(5) Uani 1 1 d .
C38 C 0.7582(2) 0.76051(19) 0.29182(17) 0.0245(5) Uani 1 1 d .
C39 C 0.7938(3) 0.83720(19) 0.23791(18) 0.0285(5) Uani 1 1 d .
H39 H 0.836137 0.908831 0.273468 0.034 Uiso 1 1 calc R
C40 C 0.7707(2) 0.81463(19) 0.13388(18) 0.0244(5) Uani 1 1 d .
C41 C 0.8019(2) 0.9021(2) 0.07936(19) 0.0288(5) Uani 1 1 d .
C42 C 0.7922(3) 0.8774(2) -0.0209(2) 0.0363(6) Uani 1 1 d .
H42 H 0.767857 0.806242 -0.052806 0.044 Uiso 1 1 calc R
C43 C 0.8177(3) 0.9553(3) -0.0745(2) 0.0490(8) Uani 1 1 d .
H43 H 0.812015 0.937394 -0.142580 0.059 Uiso 1 1 calc R
C44 C 0.8512(4) 1.0586(3) -0.0301(3) 0.0538(8) Uani 1 1 d .
H44 H 0.867827 1.111885 -0.067377 0.065 Uiso 1 1 calc R
C45 C 0.8606(4) 1.0843(2) 0.0692(3) 0.0532(8) Uani 1 1 d .
H45 H 0.883336 1.155504 0.100229 0.064 Uiso 1 1 calc R
C46 C 0.8371(3) 1.0070(2) 0.1236(2) 0.0404(7) Uani 1 1 d .
H46 H 0.845186 1.025748 0.192144 0.048 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
O1 Tb1 Tb1 36.26(4) 2_665 2_665
O1 Tb1 Tb1 34.89(4) . 2_665
O1 Tb1 O1 71.15(6) 2_665 .
O1 Tb1 O5 82.02(6) 2_665 .
O1 Tb1 N1 137.87(6) 2_665 .
O1 Tb1 N1 67.18(6) . .
O1 Tb1 N2 129.73(6) . .
O1 Tb1 N2 159.05(6) 2_665 .
O4 Tb1 Tb1 78.57(4) . 2_665
O4 Tb1 O1 90.02(6) . 2_665
O4 Tb1 O1 71.48(6) . .
O4 Tb1 O5 70.62(6) . .
O4 Tb1 N1 71.38(6) . .
O4 Tb1 N2 95.42(6) . .
O5 Tb1 Tb1 110.00(4) . 2_665
O5 Tb1 O1 132.95(6) . .
O5 Tb1 N1 123.20(6) . .
O5 Tb1 N2 80.76(6) . .
O6 Tb1 Tb1 117.89(4) . 2_665
O6 Tb1 O1 137.65(6) . .
O6 Tb1 O1 90.56(6) . 2_665
O6 Tb1 O4 148.56(6) . .
O6 Tb1 O5 78.35(6) . .
O6 Tb1 O7 71.40(6) . .
O6 Tb1 N1 124.94(6) . .
O6 Tb1 N2 74.35(6) . .
O7 Tb1 Tb1 91.53(4) . 2_665
O7 Tb1 O1 77.29(5) . .
O7 Tb1 O1 105.77(6) . 2_665
O7 Tb1 O4 138.06(6) . .
O7 Tb1 O5 148.68(6) . .
O7 Tb1 N1 71.07(6) . .
O7 Tb1 N2 83.47(6) . .
N1 Tb1 Tb1 101.88(4) . 2_665
N1 Tb1 N2 62.68(6) . .
N2 Tb1 Tb1 164.56(5) . 2_665
Tb1 O1 Tb1 108.85(6) 2_665 .
C2 O1 Tb1 119.10(13) . .
C2 O1 Tb1 131.05(13) . 2_665
C23 O4 Tb1 131.96(15) . .
C25 O5 Tb1 131.51(15) . .
C38 O6 Tb1 137.31(16) . .
C40 O7 Tb1 137.68(16) . .
C1 N1 Tb1 116.80(14) . .
C9 N1 Tb1 123.98(15) . .
C9 N1 C1 119.2(2) . .
C10 N2 Tb1 117.18(16) . .
C10 N2 C11 118.4(2) . .
C11 N2 Tb1 123.55(15) . .
O2 N3 C14 118.2(2) . .
O3 N3 O2 123.9(3) . .
O3 N3 C14 117.9(3) . .
N1 C1 C2 117.3(2) . .
N1 C1 C6 121.7(2) . .
C6 C1 C2 121.0(2) . .
O1 C2 C1 119.4(2) . .
O1 C2 C3 123.7(2) . .
C3 C2 C1 116.9(2) . .
C2 C3 H3 119.2 . .
C2 C3 C4 121.6(2) . .
C4 C3 H3 119.2 . .
C3 C4 H4 118.9 . .
C5 C4 C3 122.3(2) . .
C5 C4 H4 118.9 . .
C4 C5 H5 120.5 . .
C4 C5 C6 119.0(2) . .
C6 C5 H5 120.5 . .
C5 C6 C1 119.3(2) . .
C5 C6 C7 123.5(2) . .
C7 C6 C1 117.2(2) . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.1(2) . .
C8 C7 H7 120.0 . .
C7 C8 H8 120.4 . .
C7 C8 C9 119.1(2) . .
C9 C8 H8 120.4 . .
N1 C9 C8 122.7(2) . .
N1 C9 C10 115.8(2) . .
C8 C9 C10 121.4(2) . .
N2 C10 C9 120.1(2) . .
N2 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 N2 121.1(2) . .
C16 C11 N2 118.5(2) . .
C16 C11 C12 120.2(2) . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.6(3) . .
C13 C12 H12 120.2 . .
C12 C13 H13 120.4 . .
C14 C13 C12 119.1(3) . .
C14 C13 H13 120.4 . .
C13 C14 N3 119.4(2) . .
C13 C14 C15 121.8(2) . .
C15 C14 N3 118.8(3) . .
C14 C15 H15 120.4 . .
C14 C15 C16 119.1(3) . .
C16 C15 H15 120.4 . .
C11 C16 H16 120.0 . .
C15 C16 C11 120.1(2) . .
C15 C16 H16 120.0 . .
C18 C17 H17 119.4 . .
C18 C17 C22 121.3(3) . .
C22 C17 H17 119.4 . .
C17 C18 H18 120.3 . .
C19 C18 C17 119.4(3) . .
C19 C18 H18 120.3 . .
C18 C19 H19 119.9 . .
C20 C19 C18 120.2(3) . .
C20 C19 H19 119.9 . .
C19 C20 H20 119.8 . .
C19 C20 C21 120.4(3) . .
C21 C20 H20 119.8 . .
C20 C21 H21 119.6 . .
C22 C21 C20 120.8(3) . .
C22 C21 H21 119.6 . .
C17 C22 C23 118.2(2) . .
C21 C22 C17 117.8(2) . .
C21 C22 C23 124.0(2) . .
O4 C23 C22 115.2(2) . .
O4 C23 C24 123.5(2) . .
C24 C23 C22 121.3(2) . .
C23 C24 H24 118.3 . .
C25 C24 C23 123.4(2) . .
C25 C24 H24 118.3 . .
O5 C25 C24 123.5(2) . .
O5 C25 C26 116.2(2) . .
C24 C25 C26 120.3(2) . .
C27 C26 C25 122.9(2) . .
C27 C26 C31 118.1(3) . .
C31 C26 C25 119.0(3) . .
C26 C27 H27 119.3 . .
C28 C27 C26 121.3(3) . .
C28 C27 H27 119.3 . .
C27 C28 H28 120.0 . .
C29 C28 C27 120.0(3) . .
C29 C28 H28 120.0 . .
C28 C29 H29 120.3 . .
C30 C29 C28 119.4(3) . .
C30 C29 H29 120.3 . .
C29 C30 H30 119.7 . .
C29 C30 C31 120.5(3) . .
C31 C30 H30 119.7 . .
C26 C31 C30 120.6(3) . .
C26 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C33 C32 H32 119.4 . .
C37 C32 H32 119.4 . .
C37 C32 C33 121.3(3) . .
C32 C33 H33 119.7 . .
C34 C33 C32 120.6(3) . .
C34 C33 H33 119.7 . .
C33 C34 H34 120.5 . .
C33 C34 C35 119.0(3) . .
C35 C34 H34 120.5 . .
C34 C35 H35 119.6 . .
C34 C35 C36 120.8(3) . .
C36 C35 H35 119.6 . .
C35 C36 H36 119.8 . .
C35 C36 C37 120.5(3) . .
C37 C36 H36 119.8 . .
C32 C37 C36 117.8(2) . .
C32 C37 C38 118.9(2) . .
C36 C37 C38 123.3(2) . .
O6 C38 C37 115.6(2) . .
O6 C38 C39 124.0(2) . .
C39 C38 C37 120.4(2) . .
C38 C39 H39 118.2 . .
C38 C39 C40 123.6(2) . .
C40 C39 H39 118.2 . .
O7 C40 C39 123.2(2) . .
O7 C40 C41 116.3(2) . .
C39 C40 C41 120.4(2) . .
C42 C41 C40 118.8(2) . .
C42 C41 C46 118.1(3) . .
C46 C41 C40 123.0(2) . .
C41 C42 H42 119.6 . .
C43 C42 C41 120.7(3) . .
C43 C42 H42 119.6 . .
C42 C43 H43 119.8 . .
C44 C43 C42 120.5(3) . .
C44 C43 H43 119.8 . .
C43 C44 H44 120.3 . .
C43 C44 C45 119.5(3) . .
C45 C44 H44 120.3 . .
C44 C45 H45 119.9 . .
C44 C45 C46 120.3(3) . .
C46 C45 H45 119.9 . .
C41 C46 H46 119.6 . .
C45 C46 C41 120.9(3) . .
C45 C46 H46 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 3.8633(4) 2_665
Tb1 O1 2.3348(15) 2_665
Tb1 O1 2.4145(15) .
Tb1 O4 2.3286(16) .
Tb1 O5 2.3368(18) .
Tb1 O6 2.3118(16) .
Tb1 O7 2.3234(17) .
Tb1 N1 2.4909(19) .
Tb1 N2 2.6708(19) .
O1 C2 1.333(3) .
O2 N3 1.225(3) .
O3 N3 1.220(3) .
O4 C23 1.261(3) .
O5 C25 1.276(3) .
O6 C38 1.276(3) .
O7 C40 1.266(3) .
N1 C1 1.352(3) .
N1 C9 1.331(3) .
N2 C10 1.277(3) .
N2 C11 1.428(3) .
N3 C14 1.463(3) .
C1 C2 1.441(3) .
C1 C6 1.428(3) .
C2 C3 1.383(3) .
C3 H3 0.9500 .
C3 C4 1.402(3) .
C4 H4 0.9500 .
C4 C5 1.369(4) .
C5 H5 0.9500 .
C5 C6 1.408(3) .
C6 C7 1.410(3) .
C7 H7 0.9500 .
C7 C8 1.364(4) .
C8 H8 0.9500 .
C8 C9 1.401(3) .
C9 C10 1.465(3) .
C10 H10 0.9500 .
C11 C12 1.396(4) .
C11 C16 1.379(4) .
C12 H12 0.9500 .
C12 C13 1.389(4) .
C13 H13 0.9500 .
C13 C14 1.370(4) .
C14 C15 1.380(4) .
C15 H15 0.9500 .
C15 C16 1.383(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C17 C18 1.387(4) .
C17 C22 1.391(4) .
C18 H18 0.9500 .
C18 C19 1.378(4) .
C19 H19 0.9500 .
C19 C20 1.352(5) .
C20 H20 0.9500 .
C20 C21 1.396(4) .
C21 H21 0.9500 .
C21 C22 1.377(4) .
C22 C23 1.506(3) .
C23 C24 1.399(4) .
C24 H24 0.9500 .
C24 C25 1.400(3) .
C25 C26 1.503(4) .
C26 C27 1.388(4) .
C26 C31 1.389(4) .
C27 H27 0.9500 .
C27 C28 1.382(4) .
C28 H28 0.9500 .
C28 C29 1.380(5) .
C29 H29 0.9500 .
C29 C30 1.377(5) .
C30 H30 0.9500 .
C30 C31 1.387(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.388(4) .
C32 C37 1.377(4) .
C33 H33 0.9500 .
C33 C34 1.369(4) .
C34 H34 0.9500 .
C34 C35 1.372(5) .
C35 H35 0.9500 .
C35 C36 1.389(4) .
C36 H36 0.9500 .
C36 C37 1.394(4) .
C37 C38 1.502(3) .
C38 C39 1.390(4) .
C39 H39 0.9500 .
C39 C40 1.403(3) .
C40 C41 1.500(4) .
C41 C42 1.392(4) .
C41 C46 1.391(4) .
C42 H42 0.9500 .
C42 C43 1.382(4) .
C43 H43 0.9500 .
C43 C44 1.375(5) .
C44 H44 0.9500 .
C44 C45 1.381(5) .
C45 H45 0.9500 .
C45 C46 1.381(4) .
C46 H46 0.9500 .
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
Tb1 O1 C2 C1 -170.33(15) 2_665
Tb1 O1 C2 C1 -3.1(3) .
Tb1 O1 C2 C3 175.94(18) .
Tb1 O1 C2 C3 8.7(3) 2_665
Tb1 O4 C23 C22 149.32(16) .
Tb1 O4 C23 C24 -30.5(3) .
Tb1 O5 C25 C24 28.5(3) .
Tb1 O5 C25 C26 -152.30(16) .
Tb1 O6 C38 C37 -167.59(15) .
Tb1 O6 C38 C39 11.6(4) .
Tb1 O7 C40 C39 -11.6(4) .
Tb1 O7 C40 C41 169.05(15) .
Tb1 N1 C1 C2 4.5(3) .
Tb1 N1 C1 C6 -176.08(17) .
Tb1 N1 C9 C8 175.98(18) .
Tb1 N1 C9 C10 -4.7(3) .
Tb1 N2 C10 C9 -4.1(3) .
Tb1 N2 C11 C12 -116.9(2) .
Tb1 N2 C11 C16 57.9(3) .
O1 C2 C3 C4 -179.1(2) .
O2 N3 C14 C13 -178.5(3) .
O2 N3 C14 C15 3.3(4) .
O3 N3 C14 C13 1.8(4) .
O3 N3 C14 C15 -176.4(3) .
O4 C23 C24 C25 -2.3(4) .
O5 C25 C26 C27 168.3(2) .
O5 C25 C26 C31 -11.5(3) .
O6 C38 C39 C40 4.1(4) .
O7 C40 C41 C42 -7.7(3) .
O7 C40 C41 C46 170.8(2) .
N1 C1 C2 O1 -1.0(3) .
N1 C1 C2 C3 179.8(2) .
N1 C1 C6 C5 179.6(2) .
N1 C1 C6 C7 -0.4(3) .
N1 C9 C10 N2 5.8(3) .
N2 C11 C12 C13 173.9(2) .
N2 C11 C16 C15 -173.8(2) .
N3 C14 C15 C16 176.6(2) .
C1 N1 C9 C8 -1.5(3) .
C1 N1 C9 C10 177.8(2) .
C1 C2 C3 C4 0.0(4) .
C1 C6 C7 C8 -0.9(4) .
C2 C1 C6 C5 -1.0(3) .
C2 C1 C6 C7 179.0(2) .
C2 C3 C4 C5 0.2(4) .
C3 C4 C5 C6 -0.8(4) .
C4 C5 C6 C1 1.2(4) .
C4 C5 C6 C7 -178.9(3) .
C5 C6 C7 C8 179.1(2) .
C6 C1 C2 O1 179.5(2) .
C6 C1 C2 C3 0.4(3) .
C6 C7 C8 C9 1.0(4) .
C7 C8 C9 N1 0.2(4) .
C7 C8 C9 C10 -179.0(2) .
C8 C9 C10 N2 -174.9(2) .
C9 N1 C1 C2 -177.9(2) .
C9 N1 C1 C6 1.6(3) .
C10 N2 C11 C12 51.9(3) .
C10 N2 C11 C16 -133.2(3) .
C11 N2 C10 C9 -173.7(2) .
C11 C12 C13 C14 -0.5(4) .
C12 C11 C16 C15 1.0(4) .
C12 C13 C14 N3 -176.5(2) .
C12 C13 C14 C15 1.6(4) .
C13 C14 C15 C16 -1.5(4) .
C14 C15 C16 C11 0.1(4) .
C16 C11 C12 C13 -0.9(4) .
C17 C18 C19 C20 0.3(5) .
C17 C22 C23 O4 -12.0(3) .
C17 C22 C23 C24 167.8(2) .
C18 C17 C22 C21 -1.9(4) .
C18 C17 C22 C23 -179.5(2) .
C18 C19 C20 C21 -1.4(5) .
C19 C20 C21 C22 1.0(5) .
C20 C21 C22 C17 0.7(4) .
C20 C21 C22 C23 178.2(3) .
C21 C22 C23 O4 170.5(2) .
C21 C22 C23 C24 -9.7(4) .
C22 C17 C18 C19 1.4(4) .
C22 C23 C24 C25 178.0(2) .
C23 C24 C25 O5 3.0(4) .
C23 C24 C25 C26 -176.2(2) .
C24 C25 C26 C27 -12.4(4) .
C24 C25 C26 C31 167.7(2) .
C25 C26 C27 C28 -179.8(3) .
C25 C26 C31 C30 -179.3(2) .
C26 C27 C28 C29 -1.0(5) .
C27 C26 C31 C30 0.8(4) .
C27 C28 C29 C30 1.0(5) .
C28 C29 C30 C31 -0.1(5) .
C29 C30 C31 C26 -0.8(5) .
C31 C26 C27 C28 0.0(4) .
C32 C33 C34 C35 2.3(5) .
C32 C37 C38 O6 2.2(3) .
C32 C37 C38 C39 -177.0(2) .
C33 C32 C37 C36 -2.4(4) .
C33 C32 C37 C38 175.7(2) .
C33 C34 C35 C36 -1.7(5) .
C34 C35 C36 C37 -1.0(6) .
C35 C36 C37 C32 3.0(5) .
C35 C36 C37 C38 -175.1(3) .
C36 C37 C38 O6 -179.7(3) .
C36 C37 C38 C39 1.1(4) .
C37 C32 C33 C34 -0.2(5) .
C37 C38 C39 C40 -176.7(2) .
C38 C39 C40 O7 -4.1(4) .
C38 C39 C40 C41 175.2(2) .
C39 C40 C41 C42 173.0(2) .
C39 C40 C41 C46 -8.6(4) .
C40 C41 C42 C43 178.8(3) .
C40 C41 C46 C45 -177.9(3) .
C41 C42 C43 C44 -0.9(5) .
C42 C41 C46 C45 0.6(4) .
C42 C43 C44 C45 0.6(5) .
C43 C44 C45 C46 0.3(6) .
C44 C45 C46 C41 -0.9(5) .
C46 C41 C42 C43 0.3(4) .
