#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:48:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349627.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_4349627
loop_
_publ_author_name
'Tu, Hao-Ran'
'Sun, Wen-Bin'
'Li, Hong-Feng'
'Chen, Peng'
'Tian, Yong-Mei'
'Zhang, Wan-Ying'
'Zhang, Yi-Quan'
'Yan, Peng-Fei'
_publ_section_title
;
 Complementation and joint contribution of appropriate intramolecular
 coupling and local ion symmetry to improve magnetic relaxation in a
 series of dinuclear Dy2 single-molecule magnets
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              499
_journal_paper_doi               10.1039/C6QI00508J
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C72 H50 F12 O14 Tb2'
_chemical_formula_sum            'C72 H50 F12 O14 Tb2'
_chemical_formula_weight         1684.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.300(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.2874(7)
_cell_length_b                   14.2711(4)
_cell_length_c                   18.5381(6)
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8845
_cell_measurement_theta_min      3.1071
_cell_volume                     6708.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00  -23.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6390  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   28.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6390   57.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00   41.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6390  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -27.00   49.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890   57.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   23.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890  -99.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -73.00  -37.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890 -178.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega  -91.00    2.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890  -57.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   47.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890   57.0000   90.0000 93
;
_diffrn_measurement_device
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_orient_matrix_UB_11      0.0071354000
_diffrn_orient_matrix_UB_12      -0.0466003000
_diffrn_orient_matrix_UB_13      -0.0063502000
_diffrn_orient_matrix_UB_21      -0.0222477000
_diffrn_orient_matrix_UB_22      -0.0170342000
_diffrn_orient_matrix_UB_23      0.0108434000
_diffrn_orient_matrix_UB_31      -0.0153773000
_diffrn_orient_matrix_UB_32      0.0029621000
_diffrn_orient_matrix_UB_33      -0.0376199000
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26117
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         3.11
_diffrn_source                   synchrotron
_diffrn_source_type              'Bend magnet, Station 11.3.1, ALS, LBNL'
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+23.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                5657
_reflns_number_total             7929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00508j4.cif
_cod_data_source_block           thr138-4
_cod_original_cell_volume        6708.1(3)
_cod_database_code               4349627
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
2. Restrained distances
 C6-H6AB
 1.7 with sigma of 0.02
3. Others
 Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C1A)=Sof(H1A)=
 Sof(C0BB)=Sof(C4A)=Sof(C1BB)=Sof(H1BB)=Sof(C7AB)=Sof(C6AB)=Sof(H6AB)=Sof(C9AB)=
 Sof(H9AB)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C30(H30), C24(H24), C31(H31), C15(H15), C32(H32),
 C29(H29), C25(H25), C27(H27), C34(H34), C21(H21), C2(H2), C6(H6), C3(H3),
 C7(H7), C8(H8), C10(H10), C9(H9), C5A(H5A), C2A(H2A), C3A(H3A), C1A(H1A),
 C1BB(H1BB), C9AB(H9AB)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Tb1 Tb 0.521507(9) 0.125126(17) 0.531211(13) 0.05135(10) Uani 1 d . . .
F2 F 0.6913(3) 0.3265(6) 0.4787(4) 0.203(4) Uani 1 d . . .
C13 C 0.5643(3) -0.1797(6) 0.7270(4) 0.085(2) Uani 1 d . . .
H13 H 0.5705 -0.2431 0.7375 0.102 Uiso 1 calc . . R
O1 O 0.53771(18) 0.1014(3) 0.6742(2) 0.0730(11) Uani 1 d . . .
C14 C 0.5773(3) -0.1136(7) 0.7833(4) 0.100(3) Uani 1 d . . .
H14 H 0.5918 -0.1332 0.8323 0.120 Uiso 1 calc . . R
F1 F 0.6433(7) 0.2790(8) 0.3903(4) 0.399(12) Uani 1 d . . .
F5 F 0.5207(3) 0.4555(4) 0.5822(5) 0.183(3) Uani 1 d . . .
O5 O 0.58012(14) 0.2067(3) 0.4790(2) 0.0677(10) Uani 1 d . . .
O6 O 0.43584(14) 0.1350(2) 0.5447(2) 0.0614(9) Uani 1 d . . .
O4 O 0.60806(14) 0.0766(3) 0.5876(2) 0.0695(11) Uani 1 d A . .
O7 O 0.51173(17) 0.2736(3) 0.5746(2) 0.0754(11) Uani 1 d . . .
O3 O 0.52682(15) -0.2078(3) 0.5924(2) 0.0680(10) Uani 1 d . . .
C30 C 0.1826(3) 0.2110(8) 0.6104(5) 0.117(3) Uani 1 d . . .
H30 H 0.1578 0.2504 0.6223 0.141 Uiso 1 calc . . R
C24 C 0.3403(3) 0.0686(5) 0.5520(4) 0.0831(19) Uani 1 d . . .
H24 H 0.3643 0.0285 0.5388 0.100 Uiso 1 calc . . R
F3 F 0.6218(4) 0.3608(8) 0.4434(10) 0.383(12) Uani 1 d . . .
C31 C 0.1702(3) 0.1201(8) 0.5950(6) 0.120(3) Uani 1 d . . .
H31 H 0.1373 0.0977 0.5971 0.144 Uiso 1 calc . . R
C15 C 0.5694(3) -0.0198(6) 0.7686(3) 0.090(2) Uani 1 d . . .
H15 H 0.5788 0.0238 0.8071 0.109 Uiso 1 calc . . R
C16 C 0.5473(2) 0.0092(5) 0.6959(3) 0.0681(15) Uani 1 d . . .
C12 C 0.5417(2) -0.1493(4) 0.6539(3) 0.0641(15) Uani 1 d . . .
C23 C 0.3537(2) 0.1616(4) 0.5681(3) 0.0627(14) Uani 1 d . . .
C32 C 0.2045(3) 0.0626(7) 0.5769(5) 0.114(3) Uani 1 d . . .
H32 H 0.1951 0.0004 0.5658 0.137 Uiso 1 calc . . R
O2 O 0.51050(12) -0.0279(2) 0.56761(17) 0.0506(8) Uani 1 d . . .
C28 C 0.2682(2) 0.1871(5) 0.5903(4) 0.0724(16) Uani 1 d . . .
C29 C 0.2308(3) 0.2474(7) 0.6090(5) 0.108(3) Uani 1 d . . .
H29 H 0.2386 0.3102 0.6200 0.130 Uiso 1 calc . . R
C33 C 0.4066(2) 0.1946(4) 0.5635(3) 0.0611(13) Uani 1 d . . .
C25 C 0.2921(3) 0.0352(6) 0.5553(5) 0.103(3) Uani 1 d . . .
H25 H 0.2839 -0.0276 0.5447 0.124 Uiso 1 calc . . R
C27 C 0.3180(2) 0.2201(5) 0.5874(4) 0.0748(17) Uani 1 d . . .
H27 H 0.3269 0.2825 0.5988 0.090 Uiso 1 calc . . R
C19 C 0.6479(3) 0.2937(7) 0.4544(5) 0.104(3) Uani 1 d . . .
C34 C 0.4231(3) 0.2876(4) 0.5819(4) 0.0799(18) Uani 1 d . . .
H34 H 0.3990 0.3299 0.5920 0.096 Uiso 1 calc . . R
C35 C 0.4727(3) 0.3184(4) 0.5856(4) 0.0751(17) Uani 1 d . . .
C20 C 0.6292(2) 0.2162(4) 0.4952(3) 0.0648(14) Uani 1 d . . .
C11 C 0.5216(3) -0.3055(4) 0.6069(4) 0.091(2) Uani 1 d . . .
H11A H 0.5023 -0.3128 0.6438 0.137 Uiso 1 calc . . GR
H11B H 0.5560 -0.3328 0.6250 0.137 Uiso 1 calc . . GR
H11C H 0.5032 -0.3364 0.5615 0.137 Uiso 1 calc . . GR
C26 C 0.2549(3) 0.0938(5) 0.5743(4) 0.0828(19) Uani 1 d . . .
C17 C 0.53299(19) -0.0557(4) 0.6385(3) 0.0565(13) Uani 1 d . . .
C22 C 0.6544(2) 0.0971(5) 0.5904(3) 0.0693(16) Uani 1 d . . .
C21 C 0.6669(2) 0.1674(5) 0.5459(4) 0.0810(19) Uani 1 d A . .
H21 H 0.7021 0.1816 0.5510 0.097 Uiso 1 calc . . R
F4 F 0.4466(3) 0.4719(5) 0.5904(11) 0.339(9) Uani 1 d . . .
C18 C 0.5641(4) 0.1709(7) 0.7276(4) 0.126(3) Uani 1 d . . .
H18A H 0.6008 0.1554 0.7452 0.189 Uiso 1 calc . . GR
H18B H 0.5486 0.1722 0.7690 0.189 Uiso 1 calc . . GR
H18C H 0.5604 0.2314 0.7041 0.189 Uiso 1 calc . . GR
C36 C 0.4864(6) 0.4178(7) 0.6090(9) 0.139(4) Uani 1 d . . .
F6 F 0.5032(7) 0.4300(7) 0.6744(6) 0.320(10) Uani 1 d . . .
C1 C 0.6947(16) 0.050(3) 0.649(2) 0.073(7) Uani 0.612(14) d A 1 .
C2 C 0.6771(6) -0.0278(17) 0.6896(12) 0.077(5) Uani 0.612(14) d A 1 .
H2 H 0.6416 -0.0442 0.6779 0.093 Uiso 0.612(14) calc A 1 R
C6 C 0.7465(7) 0.0460(12) 0.6530(10) 0.089(5) Uani 0.612(14) d A 1 D
H6 H 0.7583 0.0816 0.6187 0.107 Uiso 0.612(14) calc A 1 R
C5 C 0.7847(8) -0.0072(16) 0.7046(14) 0.090(6) Uani 0.612(14) d A 1 .
C3 C 0.7143(8) -0.0777(15) 0.7465(11) 0.095(6) Uani 0.612(14) d A 1 .
H3 H 0.7027 -0.1164 0.7793 0.114 Uiso 0.612(14) calc A 1 R
C4 C 0.7679(8) -0.0681(12) 0.7527(9) 0.082(4) Uani 0.612(14) d A 1 .
C7 C 0.8073(9) -0.1230(18) 0.8033(12) 0.108(6) Uani 0.612(14) d A 1 .
H7 H 0.7976 -0.1650 0.8357 0.130 Uiso 0.612(14) calc A 1 R
C8 C 0.8571(8) -0.1142(14) 0.8041(11) 0.124(7) Uani 0.612(14) d A 1 .
H8 H 0.8821 -0.1484 0.8390 0.149 Uiso 0.612(14) calc A 1 R
C10 C 0.8384(5) -0.0044(14) 0.7076(9) 0.151(8) Uani 0.612(14) d A 1 .
H10 H 0.8498 0.0350 0.6751 0.181 Uiso 0.612(14) calc A 1 R
C9 C 0.8738(6) -0.0575(16) 0.7564(11) 0.160(9) Uani 0.612(14) d A 1 .
H9 H 0.9094 -0.0552 0.7573 0.192 Uiso 0.612(14) calc A 1 R
C5A C 0.8174(14) -0.168(3) 0.8171(17) 0.133(13) Uani 0.388(14) d A 2 .
H5A H 0.8453 -0.2008 0.8481 0.159 Uiso 0.388(14) calc A 2 R
C2A C 0.7665(10) -0.187(2) 0.8195(15) 0.141(12) Uani 0.388(14) d A 2 .
H2A H 0.7602 -0.2351 0.8495 0.169 Uiso 0.388(14) calc A 2 R
C3A C 0.8267(14) -0.105(3) 0.772(2) 0.129(12) Uani 0.388(14) d A 2 .
H3A H 0.8615 -0.0943 0.7713 0.155 Uiso 0.388(14) calc A 2 R
C1A C 0.7243(8) -0.1339(18) 0.7776(14) 0.107(8) Uani 0.388(14) d A 2 .
H1A H 0.6904 -0.1430 0.7826 0.129 Uiso 0.388(14) calc A 2 R
C0BB C 0.7863(15) -0.052(3) 0.723(2) 0.093(10) Uani 0.388(14) d A 2 .
C4A C 0.7341(12) -0.068(2) 0.7285(14) 0.079(7) Uani 0.388(14) d A 2 .
C1BB C 0.6943(9) -0.013(3) 0.688(3) 0.091(10) Uani 0.388(14) d A 2 .
H1BB H 0.6624 -0.0087 0.7001 0.110 Uiso 0.388(14) calc A 2 R
C7AB C 0.701(3) 0.031(4) 0.634(3) 0.068(11) Uani 0.388(14) d A 2 .
C6AB C 0.7543(11) 0.070(3) 0.634(2) 0.17(2) Uani 0.388(14) d A 2 .
H6AB H 0.753(11) 0.08(2) 0.568(7) 0.207 Uiso 0.388(14) d A 2 DR
C9AB C 0.7965(9) 0.017(3) 0.678(2) 0.17(2) Uani 0.388(14) d A 2 .
H9AB H 0.8309 0.0286 0.6758 0.208 Uiso 0.388(14) calc A 2 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'
F F 0.0171 0.0103 '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 98.22(10) . 5_656
O5 Tb1 Tb1 120.91(11) . 5_656
O5 Tb1 O1 122.71(13) . .
O5 Tb1 O4 70.30(13) . .
O5 Tb1 O3 68.27(12) . 5_656
O6 Tb1 Tb1 82.66(9) . 5_656
O6 Tb1 O1 78.56(14) . .
O6 Tb1 O5 140.80(13) . .
O6 Tb1 O4 145.14(13) . .
O6 Tb1 O3 78.78(13) . 5_656
O4 Tb1 Tb1 91.93(11) . 5_656
O4 Tb1 O1 68.14(14) . .
O4 Tb1 O3 136.07(12) . 5_656
O7 Tb1 Tb1 155.66(10) . 5_656
O7 Tb1 O1 76.50(15) . .
O7 Tb1 O5 80.38(15) . .
O7 Tb1 O6 73.02(13) . .
O7 Tb1 O4 107.49(15) . .
O7 Tb1 O3 79.40(15) . 5_656
O7 Tb1 O2 136.72(14) . .
O3 Tb1 Tb1 96.93(9) 5_656 5_656
O3 Tb1 O1 150.77(14) 5_656 .
O2 Tb1 Tb1 34.04(8) 5_656 5_656
O2 Tb1 Tb1 33.20(8) . 5_656
O2 Tb1 O1 65.20(12) . .
O2 Tb1 O1 132.03(12) 5_656 .
O2 Tb1 O5 137.26(13) . .
O2 Tb1 O5 96.57(13) 5_656 .
O2 Tb1 O6 87.73(12) 5_656 .
O2 Tb1 O6 80.10(12) . .
O2 Tb1 O4 76.93(12) . .
O2 Tb1 O4 106.74(14) 5_656 .
O2 Tb1 O7 142.20(14) 5_656 .
O2 Tb1 O3 127.91(12) . 5_656
O2 Tb1 O3 64.87(13) 5_656 5_656
O2 Tb1 O2 67.24(12) 5_656 .
C14 C13 H13 120.7 . .
C14 C13 C12 118.6(7) . .
C12 C13 H13 120.7 . .
C16 O1 Tb1 113.0(3) . .
C16 O1 C18 115.9(5) . .
C18 O1 Tb1 122.1(4) . .
C13 C14 H14 119.3 . .
C15 C14 C13 121.4(6) . .
C15 C14 H14 119.3 . .
C19 F1 F3 42.6(6) . .
C20 O5 Tb1 134.8(4) . .
C33 O6 Tb1 138.5(4) . .
C22 O4 Tb1 141.0(4) . .
C35 O7 Tb1 133.4(4) . .
C12 O3 Tb1 114.8(3) . 5_656
C12 O3 C11 116.9(5) . .
C11 O3 Tb1 124.1(4) . 5_656
C31 C30 H30 118.9 . .
C31 C30 C29 122.2(8) . .
C29 C30 H30 118.9 . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C25 C24 C23 120.6(6) . .
C19 F3 F1 43.4(7) . .
C30 C31 H31 119.9 . .
C32 C31 C30 120.3(9) . .
C32 C31 H31 119.9 . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.3(7) . .
C16 C15 H15 120.3 . .
O1 C16 C15 124.6(6) . .
O1 C16 C17 115.0(5) . .
C15 C16 C17 120.4(7) . .
O3 C12 C13 124.6(6) . .
C17 C12 C13 120.5(7) . .
C17 C12 O3 114.9(5) . .
C24 C23 C33 118.5(5) . .
C27 C23 C24 119.2(6) . .
C27 C23 C33 122.3(6) . .
C31 C32 H32 119.3 . .
C31 C32 C26 121.4(9) . .
C26 C32 H32 119.3 . .
Tb1 O2 Tb1 112.76(12) 5_656 .
C17 O2 Tb1 125.3(3) . 5_656
C17 O2 Tb1 120.2(3) . .
C27 C28 C29 121.3(7) . .
C26 C28 C29 118.9(7) . .
C26 C28 C27 119.8(6) . .
C30 C29 C28 118.5(9) . .
C30 C29 H29 120.7 . .
C28 C29 H29 120.7 . .
O6 C33 C23 116.7(5) . .
O6 C33 C34 122.2(5) . .
C34 C33 C23 121.1(5) . .
C24 C25 H25 119.4 . .
C24 C25 C26 121.2(7) . .
C26 C25 H25 119.4 . .
C23 C27 C28 120.9(6) . .
C23 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
F2 C19 C20 120.3(7) . .
F1 C19 F2 106.2(11) . .
F1 C19 C20 114.7(9) . .
F3 C19 F2 101.6(10) . .
F3 C19 F1 94.1(11) . .
F3 C19 C20 116.1(9) . .
C33 C34 H34 118.4 . .
C35 C34 C33 123.1(6) . .
C35 C34 H34 118.4 . .
O7 C35 C34 129.3(6) . .
O7 C35 C36 112.4(7) . .
C34 C35 C36 118.3(7) . .
O5 C20 C19 114.4(6) . .
O5 C20 C21 128.7(5) . .
C21 C20 C19 116.8(5) . .
O3 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
O3 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C28 C26 C32 118.7(7) . .
C28 C26 C25 118.3(6) . .
C25 C26 C32 123.0(8) . .
C12 C17 C16 119.7(5) . .
O2 C17 C16 120.7(5) . .
O2 C17 C12 119.6(5) . .
O4 C22 C21 121.7(5) . .
O4 C22 C1 115.8(19) . .
O4 C22 C7AB 120(3) . .
C21 C22 C1 122.2(19) . .
C21 C22 C7AB 117(2) . .
C1 C22 C7AB 16(2) . .
C20 C21 C22 122.4(5) . .
C20 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
O1 C18 H18A 109.5 . .
O1 C18 H18B 109.5 . .
O1 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
F5 C36 C35 115.5(8) . .
F5 C36 F4 104.9(12) . .
F4 C36 C35 112.2(12) . .
F6 C36 F5 103.1(14) . .
F6 C36 C35 115.5(12) . .
F6 C36 F4 104.3(12) . .
C22 C1 C2 117(3) . .
C6 C1 C22 126(3) . .
C6 C1 C2 113(3) . .
C1 C2 H2 119.8 . .
C3 C2 C1 120(2) . .
C3 C2 H2 119.8 . .
C1 C6 H6 116.9 . .
C1 C6 C5 126(2) . .
C5 C6 H6 116.9 . .
C4 C5 C6 118.6(16) . .
C10 C5 C6 122.8(19) . .
C10 C5 C4 118.6(18) . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.7(16) . .
C4 C3 H3 120.2 . .
C5 C4 C7 118(2) . .
C3 C4 C5 119.5(15) . .
C3 C4 C7 122.9(19) . .
C4 C7 H7 120.0 . .
C8 C7 C4 120(3) . .
C8 C7 H7 120.0 . .
C7 C8 H8 118.5 . .
C7 C8 C9 123(2) . .
C9 C8 H8 118.5 . .
C5 C10 H10 119.3 . .
C9 C10 C5 121.5(16) . .
C9 C10 H10 119.3 . .
C8 C9 H9 120.4 . .
C10 C9 C8 119.2(15) . .
C10 C9 H9 120.4 . .
C2A C5A H5A 119.8 . .
C3A C5A H5A 119.8 . .
C3A C5A C2A 120(3) . .
C5A C2A H2A 119.5 . .
C5A C2A C1A 121(2) . .
C1A C2A H2A 119.5 . .
C5A C3A H3A 118.5 . .
C5A C3A C0BB 123(4) . .
C0BB C3A H3A 118.5 . .
C2A C1A H1A 120.8 . .
C4A C1A C2A 118(2) . .
C4A C1A H1A 120.8 . .
C3A C0BB C4A 117(4) . .
C9AB C0BB C3A 123(3) . .
C9AB C0BB C4A 120(3) . .
C1A C4A C0BB 120(3) . .
C1BB C4A C1A 121(3) . .
C1BB C4A C0BB 119(3) . .
C4A C1BB H1BB 120.4 . .
C7AB C1BB C4A 119(4) . .
C7AB C1BB H1BB 120.4 . .
C1BB C7AB C22 117(4) . .
C1BB C7AB C6AB 122(5) . .
C6AB C7AB C22 112(4) . .
C7AB C6AB H6AB 106(10) . .
C9AB C6AB C7AB 113(3) . .
C9AB C6AB H6AB 116(10) . .
C0BB C9AB C6AB 120(3) . .
C0BB C9AB H9AB 120.1 . .
C6AB C9AB H9AB 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 3.8317(5) 5_656
Tb1 O1 2.593(4) .
Tb1 O5 2.335(3) .
Tb1 O6 2.334(4) .
Tb1 O4 2.344(4) .
Tb1 O7 2.305(4) .
Tb1 O3 2.592(4) 5_656
Tb1 O2 2.326(3) .
Tb1 O2 2.275(3) 5_656
F2 C19 1.207(8) .
C13 H13 0.9300 .
C13 C14 1.382(11) .
C13 C12 1.398(8) .
O1 C16 1.380(7) .
O1 C18 1.443(8) .
C14 H14 0.9300 .
C14 C15 1.371(11) .
F1 F3 1.717(17) .
F1 C19 1.182(10) .
F5 C36 1.260(11) .
O5 C20 1.252(6) .
O6 C33 1.257(6) .
O4 C22 1.241(6) .
O7 C35 1.270(7) .
O3 Tb1 2.592(4) 5_656
O3 C12 1.384(7) .
O3 C11 1.433(7) .
C30 H30 0.9300 .
C30 C31 1.350(12) .
C30 C29 1.373(11) .
C24 H24 0.9300 .
C24 C23 1.385(9) .
C24 C25 1.371(9) .
F3 C19 1.164(11) .
C31 H31 0.9300 .
C31 C32 1.327(12) .
C15 H15 0.9300 .
C15 C16 1.383(8) .
C16 C17 1.386(8) .
C12 C17 1.373(8) .
C23 C33 1.492(8) .
C23 C27 1.372(8) .
C32 H32 0.9300 .
C32 C26 1.411(10) .
O2 Tb1 2.275(3) 5_656
O2 C17 1.351(6) .
C28 C29 1.417(9) .
C28 C27 1.407(9) .
C28 C26 1.388(10) .
C29 H29 0.9300 .
C33 C34 1.410(8) .
C25 H25 0.9300 .
C25 C26 1.400(9) .
C27 H27 0.9300 .
C19 C20 1.494(8) .
C34 H34 0.9300 .
C34 C35 1.360(9) .
C35 C36 1.500(11) .
C20 C21 1.363(8) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C22 C21 1.391(9) .
C22 C1 1.46(4) .
C22 C7AB 1.59(5) .
C21 H21 0.9300 .
F4 C36 1.272(14) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C36 F6 1.188(16) .
C1 C2 1.49(5) .
C1 C6 1.35(4) .
C2 H2 0.9300 .
C2 C3 1.43(3) .
C6 H6 0.9300 .
C6 C5 1.41(2) .
C5 C4 1.40(3) .
C5 C10 1.40(3) .
C3 H3 0.9300 .
C3 C4 1.39(2) .
C4 C7 1.43(2) .
C7 H7 0.9300 .
C7 C8 1.31(3) .
C8 H8 0.9300 .
C8 C9 1.35(2) .
C10 H10 0.9300 .
C10 C9 1.35(2) .
C9 H9 0.9300 .
C5A H5A 0.9300 .
C5A C2A 1.38(4) .
C5A C3A 1.29(4) .
C2A H2A 0.9300 .
C2A C1A 1.40(3) .
C3A H3A 0.9300 .
C3A C0BB 1.41(5) .
C1A H1A 0.9300 .
C1A C4A 1.38(3) .
C0BB C4A 1.42(4) .
C0BB C9AB 1.37(4) .
C4A C1BB 1.37(5) .
C1BB H1BB 0.9300 .
C1BB C7AB 1.23(8) .
C7AB C6AB 1.51(7) .
C6AB H6AB 1.21(8) .
C6AB C9AB 1.41(4) .
C9AB H9AB 0.9300 .
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 Tb1 O1 C16 22.8(4) 5_656 .
Tb1 Tb1 O1 C18 168.6(6) 5_656 .
Tb1 Tb1 O5 C20 -91.4(6) 5_656 .
Tb1 Tb1 O6 C33 -178.9(6) 5_656 .
Tb1 Tb1 O4 C22 131.2(7) 5_656 .
Tb1 Tb1 O7 C35 -8.8(8) 5_656 .
Tb1 Tb1 O2 C17 165.6(4) 5_656 .
Tb1 O1 C16 C15 163.6(5) . .
Tb1 O1 C16 C17 -16.5(6) . .
Tb1 O5 C20 C19 -166.6(6) . .
Tb1 O5 C20 C21 11.5(11) . .
Tb1 O6 C33 C23 -175.6(4) . .
Tb1 O6 C33 C34 2.5(9) . .
Tb1 O4 C22 C21 -5.1(12) . .
Tb1 O4 C22 C1 168.5(13) . .
Tb1 O4 C22 C7AB -174(2) . .
Tb1 O7 C35 C34 7.8(11) . .
Tb1 O7 C35 C36 -175.3(7) . .
Tb1 O3 C12 C13 174.6(5) 5_656 .
Tb1 O3 C12 C17 -5.8(6) 5_656 .
Tb1 O2 C17 C16 -174.7(4) 5_656 .
Tb1 O2 C17 C16 21.6(6) . .
Tb1 O2 C17 C12 5.3(6) 5_656 .
Tb1 O2 C17 C12 -158.4(4) . .
F2 C19 C20 O5 159.6(10) . .
F2 C19 C20 C21 -18.7(15) . .
C13 C14 C15 C16 0.8(12) . .
C13 C12 C17 C16 0.7(8) . .
C13 C12 C17 O2 -179.2(5) . .
O1 Tb1 O5 C20 34.2(6) . .
O1 Tb1 O6 C33 81.1(6) . .
O1 Tb1 O4 C22 -130.8(7) . .
O1 Tb1 O7 C35 -88.7(6) . .
O1 Tb1 O2 Tb1 173.58(19) . 5_656
O1 Tb1 O2 C17 -20.8(3) . .
O1 C16 C17 C12 178.9(5) . .
O1 C16 C17 O2 -1.2(7) . .
C14 C13 C12 O3 180.0(6) . .
C14 C13 C12 C17 0.5(9) . .
C14 C15 C16 O1 -179.7(6) . .
C14 C15 C16 C17 0.4(10) . .
F1 F3 C19 F2 107.5(11) . .
F1 F3 C19 C20 -120.1(11) . .
F1 C19 C20 O5 -71.7(16) . .
F1 C19 C20 C21 110.0(14) . .
O5 Tb1 O1 C16 -112.4(4) . .
O5 Tb1 O1 C18 33.4(6) . .
O5 Tb1 O6 C33 -47.5(6) . .
O5 Tb1 O4 C22 8.9(7) . .
O5 Tb1 O7 C35 144.1(6) . .
O5 Tb1 O2 Tb1 -74.3(2) . 5_656
O5 Tb1 O2 C17 91.3(4) . .
O5 C20 C21 C22 -1.6(12) . .
O6 Tb1 O1 C16 103.5(4) . .
O6 Tb1 O1 C18 -110.7(6) . .
O6 Tb1 O5 C20 148.7(5) . .
O6 Tb1 O4 C22 -148.9(6) . .
O6 Tb1 O7 C35 -6.8(6) . .
O6 Tb1 O2 Tb1 91.70(16) . 5_656
O6 Tb1 O2 C17 -102.7(3) . .
O6 C33 C34 C35 -4.5(10) . .
O4 Tb1 O1 C16 -66.0(4) . .
O4 Tb1 O1 C18 79.8(6) . .
O4 Tb1 O5 C20 -11.3(6) . .
O4 Tb1 O6 C33 98.3(6) . .
O4 Tb1 O7 C35 -150.2(6) . .
O4 Tb1 O2 Tb1 -114.71(17) . 5_656
O4 Tb1 O2 C17 50.9(3) . .
O4 C22 C21 C20 -1.8(12) . .
O4 C22 C1 C2 10(3) . .
O4 C22 C1 C6 165(2) . .
O4 C22 C7AB C1BB -30(6) . .
O4 C22 C7AB C6AB -178(3) . .
O7 Tb1 O1 C16 178.6(4) . .
O7 Tb1 O1 C18 -35.6(6) . .
O7 Tb1 O5 C20 101.3(6) . .
O7 Tb1 O6 C33 1.9(5) . .
O7 Tb1 O4 C22 -63.7(7) . .
O7 Tb1 O2 Tb1 143.55(17) . 5_656
O7 Tb1 O2 C17 -50.8(4) . .
O7 C35 C36 F5 32.2(16) . .
O7 C35 C36 F4 152.4(13) . .
O7 C35 C36 F6 -88.2(14) . .
O3 Tb1 O1 C16 143.3(4) 5_656 .
O3 Tb1 O1 C18 -70.9(7) 5_656 .
O3 Tb1 O5 C20 -176.4(6) 5_656 .
O3 Tb1 O6 C33 -80.3(5) 5_656 .
O3 Tb1 O4 C22 29.1(8) 5_656 .
O3 Tb1 O7 C35 74.6(6) 5_656 .
O3 Tb1 O2 Tb1 24.4(2) 5_656 5_656
O3 Tb1 O2 C17 -170.0(3) 5_656 .
O3 C12 C17 C16 -178.8(5) . .
O3 C12 C17 O2 1.2(7) . .
C30 C31 C32 C26 0.9(16) . .
C24 C23 C33 O6 0.3(8) . .
C24 C23 C33 C34 -177.7(6) . .
C24 C23 C27 C28 -0.6(10) . .
C24 C25 C26 C32 178.8(8) . .
C24 C25 C26 C28 -0.4(12) . .
F3 F1 C19 F2 -103.4(10) . .
F3 F1 C19 C20 121.3(11) . .
F3 C19 C20 O5 36.5(16) . .
F3 C19 C20 C21 -141.8(13) . .
C31 C30 C29 C28 0.4(15) . .
C31 C32 C26 C28 -0.6(14) . .
C31 C32 C26 C25 -179.9(9) . .
C15 C16 C17 C12 -1.2(9) . .
C15 C16 C17 O2 178.8(5) . .
C12 C13 C14 C15 -1.3(11) . .
C23 C24 C25 C26 0.6(13) . .
C23 C33 C34 C35 173.4(6) . .
O2 Tb1 O1 C16 27.2(4) 5_656 .
O2 Tb1 O1 C16 19.3(3) . .
O2 Tb1 O1 C18 173.0(6) 5_656 .
O2 Tb1 O1 C18 165.0(6) . .
O2 Tb1 O5 C20 -116.8(6) 5_656 .
O2 Tb1 O5 C20 -53.5(6) . .
O2 Tb1 O6 C33 -145.1(5) 5_656 .
O2 Tb1 O6 C33 147.6(6) . .
O2 Tb1 O4 C22 100.0(7) 5_656 .
O2 Tb1 O4 C22 161.0(7) . .
O2 Tb1 O7 C35 -60.9(6) . .
O2 Tb1 O7 C35 55.8(7) 5_656 .
O2 Tb1 O2 Tb1 0.002(1) 5_656 5_656
O2 Tb1 O2 C17 165.6(4) 5_656 .
C29 C30 C31 C32 -0.8(17) . .
C29 C28 C27 C23 -179.0(7) . .
C29 C28 C26 C32 0.2(11) . .
C29 C28 C26 C25 179.5(7) . .
C33 C23 C27 C28 179.2(5) . .
C33 C34 C35 O7 -0.5(12) . .
C33 C34 C35 C36 -177.3(9) . .
C25 C24 C23 C33 -179.8(7) . .
C25 C24 C23 C27 -0.1(11) . .
C27 C23 C33 O6 -179.4(5) . .
C27 C23 C33 C34 2.6(9) . .
C27 C28 C29 C30 179.6(7) . .
C27 C28 C26 C32 -179.5(7) . .
C27 C28 C26 C25 -0.2(11) . .
C19 C20 C21 C22 176.4(8) . .
C34 C35 C36 F5 -150.4(11) . .
C34 C35 C36 F4 -30.2(18) . .
C34 C35 C36 F6 89.2(16) . .
C11 O3 C12 C13 16.7(8) . .
C11 O3 C12 C17 -163.7(5) . .
C26 C28 C29 C30 -0.1(12) . .
C26 C28 C27 C23 0.7(10) . .
C22 C1 C2 C3 179(2) . .
C22 C1 C6 C5 -173(2) . .
C22 C7AB C6AB C9AB 175(4) . .
C21 C22 C1 C2 -176.4(16) . .
C21 C22 C1 C6 -21(3) . .
C21 C22 C7AB C1BB 161(4) . .
C21 C22 C7AB C6AB 13(4) . .
C18 O1 C16 C15 15.6(9) . .
C18 O1 C16 C17 -164.5(6) . .
C1 C22 C21 C20 -175.0(14) . .
C1 C22 C7AB C1BB 49(12) . .
C1 C22 C7AB C6AB -99(16) . .
C1 C2 C3 C4 -14(4) . .
C1 C6 C5 C4 6(4) . .
C1 C6 C5 C10 -177(3) . .
C2 C1 C6 C5 -17(4) . .
C2 C3 C4 C5 2(3) . .
C2 C3 C4 C7 -173(2) . .
C6 C1 C2 C3 21(4) . .
C6 C5 C4 C3 3(3) . .
C6 C5 C4 C7 179(2) . .
C6 C5 C10 C9 -179(2) . .
C5 C4 C7 C8 1(3) . .
C5 C10 C9 C8 -1(4) . .
C3 C4 C7 C8 177(2) . .
C4 C5 C10 C9 -1(4) . .
C4 C7 C8 C9 -3(3) . .
C7 C8 C9 C10 3(4) . .
C10 C5 C4 C3 -175(2) . .
C10 C5 C4 C7 1(3) . .
C5A C2A C1A C4A 6(5) . .
C5A C3A C0BB C4A 3(6) . .
C5A C3A C0BB C9AB 177(5) . .
C2A C5A C3A C0BB 0(7) . .
C2A C1A C4A C0BB -2(4) . .
C2A C1A C4A C1BB -178(3) . .
C3A C5A C2A C1A -5(6) . .
C3A C0BB C4A C1A -2(5) . .
C3A C0BB C4A C1BB 174(4) . .
C3A C0BB C9AB C6AB -177(4) . .
C1A C4A C1BB C7AB -165(4) . .
C0BB C4A C1BB C7AB 19(6) . .
C4A C0BB C9AB C6AB -2(7) . .
C4A C1BB C7AB C22 -178(3) . .
C4A C1BB C7AB C6AB -33(7) . .
C1BB C7AB C6AB C9AB 29(7) . .
C7AB C22 C21 C20 167(2) . .
C7AB C22 C1 C2 -100(16) . .
C7AB C22 C1 C6 56(13) . .
C7AB C6AB C9AB C0BB -10(7) . .
C9AB C0BB C4A C1A -176(4) . .
C9AB C0BB C4A C1BB 0(6) . .
