#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:25:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038945.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_7038945
loop_
_publ_author_name
'Wang, Wen-Min'
'Qiao, Wan-Zhen'
'Zhang, Hong-Xia'
'Wang, Shi-Yu'
'Nie, Yao-Yao'
'Chen, Hong-Man'
'Liu, Zhen'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Structures and magnetic properties of several phenoxo-O bridged dinuclear
 lanthanide complexes: Dy derivatives displaying substituent dependent
 magnetic relaxation behavior.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8182
_journal_page_last               8191
_journal_paper_doi               10.1039/c6dt00220j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C96 H74 N4 O12 Tb2'
_chemical_formula_weight         1793.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.668(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4739(19)
_cell_length_b                   17.081(3)
_cell_length_c                   21.323(3)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3910.0(11)
_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    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40611
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.8074
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.202
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1828P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                5739
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00220j2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038938--7038946.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7038945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.89044(5) 0.08155(3) 0.00995(3) 0.0302(3) Uani 1 1 d .
O1 O 0.9442(8) -0.0561(5) 0.0276(4) 0.0350(18) Uani 1 1 d .
O2 O 0.5793(11) 0.4684(6) -0.0643(6) 0.060(3) Uani 1 1 d .
O3 O 1.0032(8) 0.1944(5) 0.0575(4) 0.0370(19) Uani 1 1 d .
O4 O 0.9858(8) 0.0635(5) 0.1239(4) 0.0377(19) Uani 1 1 d .
O5 O 0.8171(8) 0.1624(5) -0.0832(4) 0.0343(18) Uani 1 1 d .
O6 O 0.7444(8) 0.0129(5) -0.0758(4) 0.040(2) Uani 1 1 d .
N1 N 0.7520(10) 0.0088(6) 0.0571(5) 0.035(2) Uani 1 1 d .
N2 N 0.7001(10) 0.1599(6) 0.0246(5) 0.039(2) Uani 1 1 d .
C1 C 0.7830(12) -0.0686(7) 0.0735(6) 0.036(3) Uani 1 1 d .
C2 C 0.8859(12) -0.1013(7) 0.0570(6) 0.035(3) Uani 1 1 d .
C3 C 0.9127(12) -0.1784(7) 0.0739(7) 0.039(3) Uani 1 1 d .
H3 H 0.9762 -0.2030 0.0619 0.047 Uiso 1 1 calc R
C4 C 0.8516(12) -0.2221(7) 0.1075(7) 0.040(3) Uani 1 1 d .
H4 H 0.8763 -0.2749 0.1190 0.049 Uiso 1 1 calc R
C5 C 0.7566(13) -0.1914(8) 0.1247(7) 0.047(3) Uani 1 1 d .
H5 H 0.7174 -0.2220 0.1488 0.056 Uiso 1 1 calc R
C6 C 0.7178(13) -0.1138(8) 0.1060(6) 0.042(3) Uani 1 1 d .
C7 C 0.6211(14) -0.0783(8) 0.1190(9) 0.053(4) Uani 1 1 d .
H7 H 0.5776 -0.1065 0.1423 0.064 Uiso 1 1 calc R
C8 C 0.5859(16) -0.0015(10) 0.0984(9) 0.061(4) Uani 1 1 d .
H8 H 0.5145 0.0217 0.1036 0.073 Uiso 1 1 calc R
C9 C 0.6581(12) 0.0389(7) 0.0707(6) 0.037(3) Uani 1 1 d .
C10 C 0.6287(14) 0.1216(9) 0.0485(7) 0.048(3) Uani 1 1 d .
H10 H 0.5570 0.1462 0.0521 0.057 Uiso 1 1 calc R
C11 C 0.6626(13) 0.2390(7) 0.0020(7) 0.041(3) Uani 1 1 d .
C12 C 0.5382(14) 0.2623(9) -0.0273(8) 0.055(4) Uani 1 1 d .
H12 H 0.4740 0.2252 -0.0317 0.066 Uiso 1 1 calc R
C13 C 0.5063(16) 0.3373(9) -0.0496(9) 0.057(4) Uani 1 1 d .
H13 H 0.4212 0.3521 -0.0687 0.068 Uiso 1 1 calc R
C14 C 0.6004(15) 0.3917(9) -0.0439(8) 0.053(4) Uani 1 1 d .
C15 C 0.7249(13) 0.3686(8) -0.0156(6) 0.040(3) Uani 1 1 d .
H15 H 0.7892 0.4056 -0.0110 0.048 Uiso 1 1 calc R
C16 C 0.7556(13) 0.2922(8) 0.0060(7) 0.044(3) Uani 1 1 d .
H16 H 0.8405 0.2765 0.0235 0.053 Uiso 1 1 calc R
C17 C 0.4525(16) 0.4971(10) -0.0902(10) 0.064(4) Uani 1 1 d .
H17A H 0.4132 0.4925 -0.0558 0.077 Uiso 1 1 calc R
H17B H 0.4025 0.4668 -0.1302 0.077 Uiso 1 1 calc R
C18 C 0.4603(19) 0.5821(9) -0.1083(9) 0.066(5) Uani 1 1 d .
H18A H 0.4959 0.6131 -0.0673 0.099 Uiso 1 1 calc R
H18B H 0.3767 0.6015 -0.1340 0.099 Uiso 1 1 calc R
H18C H 0.5134 0.5867 -0.1354 0.099 Uiso 1 1 calc R
C19 C 1.0422(15) -0.0189(9) 0.2384(7) 0.052(4) Uani 1 1 d .
H19 H 1.0047 -0.0440 0.1963 0.063 Uiso 1 1 calc R
C20 C 1.0570(17) -0.0592(10) 0.2978(8) 0.060(4) Uani 1 1 d .
H20 H 1.0304 -0.1121 0.2959 0.072 Uiso 1 1 calc R
C21 C 1.1090(19) -0.0235(11) 0.3581(8) 0.070(5) Uani 1 1 d .
H21 H 1.1175 -0.0509 0.3982 0.084 Uiso 1 1 calc R
C22 C 1.1493(18) 0.0525(11) 0.3607(7) 0.064(4) Uani 1 1 d .
H22 H 1.1866 0.0777 0.4028 0.076 Uiso 1 1 calc R
C23 C 1.1355(16) 0.0924(10) 0.3016(8) 0.058(4) Uani 1 1 d .
H23 H 1.1637 0.1450 0.3035 0.070 Uiso 1 1 calc R
C24 C 1.0824(12) 0.0571(8) 0.2416(6) 0.041(3) Uani 1 1 d .
C25 C 1.0550(12) 0.1004(7) 0.1753(6) 0.037(3) Uani 1 1 d .
C26 C 1.0968(12) 0.1764(7) 0.1734(6) 0.039(3) Uani 1 1 d .
H26 H 1.1475 0.1997 0.2144 0.047 Uiso 1 1 calc R
C27 C 1.0693(11) 0.2201(7) 0.1156(7) 0.038(3) Uani 1 1 d .
C28 C 1.1224(12) 0.3011(7) 0.1167(6) 0.036(3) Uani 1 1 d .
C29 C 1.1896(16) 0.3396(9) 0.1772(8) 0.058(4) Uani 1 1 d .
H29 H 1.2029 0.3139 0.2186 0.069 Uiso 1 1 calc R
C30 C 1.2359(19) 0.4133(9) 0.1771(10) 0.068(5) Uani 1 1 d .
H30 H 1.2831 0.4383 0.2180 0.082 Uiso 1 1 calc R
C31 C 1.2123(18) 0.4513(9) 0.1156(9) 0.062(4) Uani 1 1 d .
H31 H 1.2425 0.5030 0.1152 0.075 Uiso 1 1 calc R
C32 C 1.147(2) 0.4159(10) 0.0568(11) 0.081(6) Uani 1 1 d .
H32 H 1.1331 0.4423 0.0156 0.097 Uiso 1 1 calc R
C33 C 1.1013(18) 0.3409(9) 0.0571(9) 0.061(4) Uani 1 1 d .
H33 H 1.0546 0.3164 0.0159 0.073 Uiso 1 1 calc R
C34 C 0.8129(13) 0.2930(8) -0.1619(7) 0.043(3) Uani 1 1 d .
H34 H 0.8247 0.3021 -0.1161 0.051 Uiso 1 1 calc R
C35 C 0.8244(13) 0.3544(8) -0.2020(8) 0.049(3) Uani 1 1 d .
H35 H 0.8416 0.4055 -0.1835 0.059 Uiso 1 1 calc R
C36 C 0.8115(14) 0.3433(9) -0.2669(8) 0.052(4) Uani 1 1 d .
H36 H 0.8190 0.3865 -0.2932 0.062 Uiso 1 1 calc R
C37 C 0.7875(16) 0.2693(10) -0.2954(8) 0.057(4) Uani 1 1 d .
H37 H 0.7818 0.2610 -0.3405 0.068 Uiso 1 1 calc R
C38 C 0.7715(13) 0.2061(8) -0.2556(6) 0.044(3) Uani 1 1 d .
H38 H 0.7521 0.1553 -0.2746 0.052 Uiso 1 1 calc R
C39 C 0.7844(11) 0.2183(7) -0.1886(6) 0.035(3) Uani 1 1 d .
C40 C 0.7719(12) 0.1506(7) -0.1464(7) 0.037(3) Uani 1 1 d .
C41 C 0.7128(13) 0.0833(7) -0.1759(7) 0.040(3) Uani 1 1 d .
H41 H 0.6781 0.0815 -0.2234 0.048 Uiso 1 1 calc R
C42 C 0.7004(11) 0.0166(7) -0.1398(6) 0.035(3) Uani 1 1 d .
C43 C 0.6354(12) -0.0576(8) -0.1736(6) 0.038(3) Uani 1 1 d .
C44 C 0.5598(14) -0.0591(10) -0.2395(8) 0.053(4) Uani 1 1 d .
H44 H 0.5454 -0.0127 -0.2656 0.063 Uiso 1 1 calc R
C45 C 0.5033(17) -0.1301(11) -0.2684(8) 0.065(5) Uani 1 1 d .
H45 H 0.4536 -0.1318 -0.3147 0.078 Uiso 1 1 calc R
C46 C 0.5191(15) -0.1958(10) -0.2310(10) 0.064(5) Uani 1 1 d .
H46 H 0.4803 -0.2433 -0.2509 0.077 Uiso 1 1 calc R
C47 C 0.5932(14) -0.1938(9) -0.1622(9) 0.056(4) Uani 1 1 d .
H47 H 0.6016 -0.2386 -0.1345 0.067 Uiso 1 1 calc R
C48 C 0.6528(13) -0.1244(8) -0.1366(9) 0.052(4) Uani 1 1 d .
H48 H 0.7083 -0.1233 -0.0914 0.062 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
O4 Tb1 O6 134.9(3) . .
O4 Tb1 O5 151.1(3) . .
O6 Tb1 O5 71.5(3) . .
O4 Tb1 O3 70.7(3) . .
O6 Tb1 O3 153.3(3) . .
O5 Tb1 O3 81.9(3) . .
O4 Tb1 O1 101.2(3) . 3_755
O6 Tb1 O1 94.8(3) . 3_755
O5 Tb1 O1 84.9(3) . 3_755
O3 Tb1 O1 84.9(3) . 3_755
O4 Tb1 O1 73.0(3) . .
O6 Tb1 O1 72.8(3) . .
O5 Tb1 O1 134.9(3) . .
O3 Tb1 O1 131.2(3) . .
O1 Tb1 O1 71.4(3) 3_755 .
O4 Tb1 N1 69.0(3) . .
O6 Tb1 N1 71.3(3) . .
O5 Tb1 N1 123.5(3) . .
O3 Tb1 N1 124.7(3) . .
O1 Tb1 N1 138.9(3) 3_755 .
O1 Tb1 N1 67.5(3) . .
O4 Tb1 N2 92.7(3) . .
O6 Tb1 N2 87.3(3) . .
O5 Tb1 N2 74.8(3) . .
O3 Tb1 N2 83.5(3) . .
O1 Tb1 N2 157.8(3) 3_755 .
O1 Tb1 N2 129.8(3) . .
N1 Tb1 N2 62.5(3) . .
O4 Tb1 Tb1 86.2(2) . 3_755
O6 Tb1 Tb1 82.3(2) . 3_755
O5 Tb1 Tb1 112.81(19) . 3_755
O3 Tb1 Tb1 111.0(2) . 3_755
O1 Tb1 Tb1 36.40(19) 3_755 3_755
O1 Tb1 Tb1 35.02(19) . 3_755
N1 Tb1 Tb1 102.5(2) . 3_755
N2 Tb1 Tb1 164.1(2) . 3_755
C2 O1 Tb1 131.5(8) . 3_755
C2 O1 Tb1 119.9(8) . .
Tb1 O1 Tb1 108.6(3) 3_755 .
C14 O2 C17 119.0(13) . .
C27 O3 Tb1 138.5(8) . .
C25 O4 Tb1 139.7(8) . .
C40 O5 Tb1 134.3(7) . .
C42 O6 Tb1 136.0(8) . .
C9 N1 C1 118.5(10) . .
C9 N1 Tb1 125.6(8) . .
C1 N1 Tb1 115.8(8) . .
C10 N2 C11 116.8(12) . .
C10 N2 Tb1 116.9(9) . .
C11 N2 Tb1 126.0(8) . .
N1 C1 C6 120.8(11) . .
N1 C1 C2 117.6(11) . .
C6 C1 C2 121.6(12) . .
O1 C2 C3 125.7(12) . .
O1 C2 C1 118.8(11) . .
C3 C2 C1 115.5(11) . .
C2 C3 C4 123.1(12) . .
C2 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C5 C4 C3 121.8(12) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 119.1(12) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C7 C6 C5 123.6(12) . .
C7 C6 C1 117.6(12) . .
C5 C6 C1 118.8(13) . .
C6 C7 C8 120.9(13) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C9 C8 C7 117.3(14) . .
C9 C8 H8 121.3 . .
C7 C8 H8 121.3 . .
N1 C9 C8 124.6(12) . .
N1 C9 C10 114.4(11) . .
C8 C9 C10 120.9(12) . .
N2 C10 C9 120.2(12) . .
N2 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C16 C11 C12 119.0(13) . .
C16 C11 N2 117.5(12) . .
C12 C11 N2 123.4(12) . .
C13 C12 C11 121.7(15) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 119.3(15) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
O2 C14 C13 124.3(14) . .
O2 C14 C15 116.4(14) . .
C13 C14 C15 119.3(14) . .
C16 C15 C14 120.7(13) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C11 C16 C15 119.9(13) . .
C11 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
O2 C17 C18 106.3(14) . .
O2 C17 H17A 110.5 . .
C18 C17 H17A 110.5 . .
O2 C17 H17B 110.5 . .
C18 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 119.3(15) . .
C24 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C21 C20 C19 120.6(16) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 119.6(14) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C21 C22 C23 119.8(16) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 120.5(16) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C19 120.1(14) . .
C23 C24 C25 122.5(14) . .
C19 C24 C25 117.2(12) . .
O4 C25 C26 123.6(12) . .
O4 C25 C24 114.9(12) . .
C26 C25 C24 121.3(12) . .
C27 C26 C25 124.0(12) . .
C27 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
O3 C27 C26 123.4(11) . .
O3 C27 C28 115.3(11) . .
C26 C27 C28 121.2(11) . .
C33 C28 C29 118.2(13) . .
C33 C28 C27 119.8(12) . .
C29 C28 C27 122.0(12) . .
C30 C29 C28 121.1(16) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 118.7(16) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C32 C31 C30 121.4(15) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 119.7(19) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C28 C33 C32 120.9(16) . .
C28 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C39 C34 C35 120.0(12) . .
C39 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 121.6(14) . .
C36 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C35 C36 C37 120.7(12) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C36 C37 C38 118.4(13) . .
C36 C37 H37 120.8 . .
C38 C37 H37 120.8 . .
C39 C38 C37 120.4(13) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C34 C39 C38 118.8(12) . .
C34 C39 C40 121.3(11) . .
C38 C39 C40 119.9(12) . .
O5 C40 C41 124.5(11) . .
O5 C40 C39 114.9(11) . .
C41 C40 C39 120.5(12) . .
C40 C41 C42 123.9(12) . .
C40 C41 H41 118.1 . .
C42 C41 H41 118.1 . .
O6 C42 C41 123.0(11) . .
O6 C42 C43 114.0(11) . .
C41 C42 C43 123.0(11) . .
C48 C43 C44 119.3(13) . .
C48 C43 C42 118.6(12) . .
C44 C43 C42 122.0(12) . .
C43 C44 C45 119.6(15) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C46 C45 C44 120.7(15) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 120.0(14) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 117.6(16) . .
C48 C47 H47 121.2 . .
C46 C47 H47 121.2 . .
C43 C48 C47 122.7(15) . .
C43 C48 H48 118.7 . .
C47 C48 H48 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.306(8) .
Tb1 O6 2.316(9) .
Tb1 O5 2.319(8) .
Tb1 O3 2.343(8) .
Tb1 O1 2.346(9) 3_755
Tb1 O1 2.426(8) .
Tb1 N1 2.492(10) .
Tb1 N2 2.672(11) .
Tb1 Tb1 3.8750(11) 3_755
O1 C2 1.316(15) .
O1 Tb1 2.346(9) 3_755
O2 C14 1.373(19) .
O2 C17 1.45(2) .
O3 C27 1.280(15) .
O4 C25 1.271(16) .
O5 C40 1.279(15) .
O6 C42 1.280(15) .
N1 C9 1.315(16) .
N1 C1 1.382(16) .
N2 C10 1.286(18) .
N2 C11 1.448(16) .
C1 C6 1.414(18) .
C1 C2 1.457(18) .
C2 C3 1.372(18) .
C3 C4 1.385(18) .
C3 H3 0.9500 .
C4 C5 1.37(2) .
C4 H4 0.9500 .
C5 C6 1.41(2) .
C5 H5 0.9500 .
C6 C7 1.38(2) .
C7 C8 1.40(2) .
C7 H7 0.9500 .
C8 C9 1.36(2) .
C8 H8 0.9500 .
C9 C10 1.49(2) .
C10 H10 0.9500 .
C11 C16 1.382(19) .
C11 C12 1.40(2) .
C12 C13 1.37(2) .
C12 H12 0.9500 .
C13 C14 1.40(2) .
C13 H13 0.9500 .
C14 C15 1.40(2) .
C15 C16 1.387(19) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.51(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.37(2) .
C19 C20 1.40(2) .
C19 H19 0.9500 .
C20 C21 1.36(2) .
C20 H20 0.9500 .
C21 C22 1.37(3) .
C21 H21 0.9500 .
C22 C23 1.39(2) .
C22 H22 0.9500 .
C23 C24 1.35(2) .
C23 H23 0.9500 .
C24 C25 1.527(18) .
C25 C26 1.390(18) .
C26 C27 1.379(19) .
C26 H26 0.9500 .
C27 C28 1.509(17) .
C28 C33 1.38(2) .
C28 C29 1.41(2) .
C29 C30 1.37(2) .
C29 H29 0.9500 .
C30 C31 1.40(3) .
C30 H30 0.9500 .
C31 C32 1.35(3) .
C31 H31 0.9500 .
C32 C33 1.39(2) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.388(18) .
C34 C35 1.390(19) .
C34 H34 0.9500 .
C35 C36 1.35(2) .
C35 H35 0.9500 .
C36 C37 1.39(2) .
C36 H36 0.9500 .
C37 C38 1.425(19) .
C37 H37 0.9500 .
C38 C39 1.398(18) .
C38 H38 0.9500 .
C39 C40 1.502(17) .
C40 C41 1.370(18) .
C41 C42 1.409(18) .
C41 H41 0.9500 .
C42 C43 1.518(17) .
C43 C48 1.36(2) .
C43 C44 1.37(2) .
C44 C45 1.41(2) .
C44 H44 0.9500 .
C45 C46 1.35(3) .
C45 H45 0.9500 .
C46 C47 1.41(3) .
C46 H46 0.9500 .
C47 C48 1.38(2) .
C47 H47 0.9500 .
C48 H48 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
_geom_torsion_site_symmetry_4
O4 Tb1 O1 C2 68.6(8) . .
O6 Tb1 O1 C2 -81.6(8) . .
O5 Tb1 O1 C2 -120.8(8) . .
O3 Tb1 O1 C2 111.9(8) . .
O1 Tb1 O1 C2 177.1(10) 3_755 .
N1 Tb1 O1 C2 -5.2(8) . .
N2 Tb1 O1 C2 -10.4(10) . .
Tb1 Tb1 O1 C2 177.1(10) 3_755 .
O4 Tb1 O1 Tb1 -108.5(4) . 3_755
O6 Tb1 O1 Tb1 101.3(4) . 3_755
O5 Tb1 O1 Tb1 62.2(5) . 3_755
O3 Tb1 O1 Tb1 -65.2(5) . 3_755
O1 Tb1 O1 Tb1 0.0 3_755 3_755
N1 Tb1 O1 Tb1 177.7(4) . 3_755
N2 Tb1 O1 Tb1 172.5(3) . 3_755
O4 Tb1 O3 C27 -2.6(11) . .
O6 Tb1 O3 C27 163.1(11) . .
O5 Tb1 O3 C27 168.1(12) . .
O1 Tb1 O3 C27 -106.4(12) 3_755 .
O1 Tb1 O3 C27 -46.6(13) . .
N1 Tb1 O3 C27 42.6(13) . .
N2 Tb1 O3 C27 92.6(12) . .
Tb1 Tb1 O3 C27 -80.5(12) 3_755 .
O6 Tb1 O4 C25 -170.1(11) . .
O5 Tb1 O4 C25 -18.5(16) . .
O3 Tb1 O4 C25 0.9(12) . .
O1 Tb1 O4 C25 81.3(12) 3_755 .
O1 Tb1 O4 C25 147.7(13) . .
N1 Tb1 O4 C25 -140.4(13) . .
N2 Tb1 O4 C25 -81.2(12) . .
Tb1 Tb1 O4 C25 114.7(12) 3_755 .
O4 Tb1 O5 C40 173.3(9) . .
O6 Tb1 O5 C40 -27.5(10) . .
O3 Tb1 O5 C40 154.9(11) . .
O1 Tb1 O5 C40 69.4(11) 3_755 .
O1 Tb1 O5 C40 12.1(12) . .
N1 Tb1 O5 C40 -78.6(11) . .
N2 Tb1 O5 C40 -119.7(11) . .
Tb1 Tb1 O5 C40 45.5(11) 3_755 .
O4 Tb1 O6 C42 -170.3(10) . .
O5 Tb1 O6 C42 23.7(11) . .
O3 Tb1 O6 C42 28.9(15) . .
O1 Tb1 O6 C42 -59.2(11) 3_755 .
O1 Tb1 O6 C42 -128.1(12) . .
N1 Tb1 O6 C42 160.5(12) . .
N2 Tb1 O6 C42 98.6(11) . .
Tb1 Tb1 O6 C42 -93.5(11) 3_755 .
O4 Tb1 N1 C9 101.5(10) . .
O6 Tb1 N1 C9 -100.3(10) . .
O5 Tb1 N1 C9 -49.0(11) . .
O3 Tb1 N1 C9 55.6(11) . .
O1 Tb1 N1 C9 -175.6(9) 3_755 .
O1 Tb1 N1 C9 -178.9(11) . .
N2 Tb1 N1 C9 -3.4(9) . .
Tb1 Tb1 N1 C9 -177.6(9) 3_755 .
O4 Tb1 N1 C1 -74.7(8) . .
O6 Tb1 N1 C1 83.6(8) . .
O5 Tb1 N1 C1 134.8(8) . .
O3 Tb1 N1 C1 -120.5(8) . .
O1 Tb1 N1 C1 8.2(10) 3_755 .
O1 Tb1 N1 C1 4.9(8) . .
N2 Tb1 N1 C1 -179.6(9) . .
Tb1 Tb1 N1 C1 6.3(8) 3_755 .
O4 Tb1 N2 C10 -65.1(10) . .
O6 Tb1 N2 C10 69.8(10) . .
O5 Tb1 N2 C10 141.4(10) . .
O3 Tb1 N2 C10 -135.3(10) . .
O1 Tb1 N2 C10 165.8(9) 3_755 .
O1 Tb1 N2 C10 4.9(11) . .
N1 Tb1 N2 C10 -0.5(9) . .
Tb1 Tb1 N2 C10 20.7(16) 3_755 .
O4 Tb1 N2 C11 121.5(10) . .
O6 Tb1 N2 C11 -103.6(10) . .
O5 Tb1 N2 C11 -32.0(9) . .
O3 Tb1 N2 C11 51.3(10) . .
O1 Tb1 N2 C11 -7.6(15) 3_755 .
O1 Tb1 N2 C11 -168.5(9) . .
N1 Tb1 N2 C11 -173.9(11) . .
Tb1 Tb1 N2 C11 -152.7(8) 3_755 .
C9 N1 C1 C6 -1.9(18) . .
Tb1 N1 C1 C6 174.5(9) . .
C9 N1 C1 C2 178.9(11) . .
Tb1 N1 C1 C2 -4.7(14) . .
Tb1 O1 C2 C3 0.8(18) 3_755 .
Tb1 O1 C2 C3 -175.5(10) . .
Tb1 O1 C2 C1 -178.8(8) 3_755 .
Tb1 O1 C2 C1 4.9(14) . .
N1 C1 C2 O1 0.0(17) . .
C6 C1 C2 O1 -179.2(11) . .
N1 C1 C2 C3 -179.6(11) . .
C6 C1 C2 C3 1.2(18) . .
O1 C2 C3 C4 177.1(12) . .
C1 C2 C3 C4 -3.3(19) . .
C2 C3 C4 C5 2(2) . .
C3 C4 C5 C6 2(2) . .
C4 C5 C6 C7 178.0(15) . .
C4 C5 C6 C1 -4(2) . .
N1 C1 C6 C7 1(2) . .
C2 C1 C6 C7 -179.4(13) . .
N1 C1 C6 C5 -177.0(12) . .
C2 C1 C6 C5 2.2(19) . .
C5 C6 C7 C8 -179.1(16) . .
C1 C6 C7 C8 2(2) . .
C6 C7 C8 C9 -6(3) . .
C1 N1 C9 C8 -2(2) . .
Tb1 N1 C9 C8 -177.9(12) . .
C1 N1 C9 C10 -177.6(11) . .
Tb1 N1 C9 C10 6.4(15) . .
C7 C8 C9 N1 6(2) . .
C7 C8 C9 C10 -178.9(15) . .
C11 N2 C10 C9 177.8(12) . .
Tb1 N2 C10 C9 3.8(16) . .
N1 C9 C10 N2 -6.6(19) . .
C8 C9 C10 N2 177.6(14) . .
C10 N2 C11 C16 150.4(13) . .
Tb1 N2 C11 C16 -36.2(16) . .
C10 N2 C11 C12 -33.8(19) . .
Tb1 N2 C11 C12 139.6(12) . .
C16 C11 C12 C13 -3(2) . .
N2 C11 C12 C13 -178.3(14) . .
C11 C12 C13 C14 1(3) . .
C17 O2 C14 C13 4(2) . .
C17 O2 C14 C15 -176.1(13) . .
C12 C13 C14 O2 -179.8(15) . .
C12 C13 C14 C15 0(2) . .
O2 C14 C15 C16 -179.3(13) . .
C13 C14 C15 C16 1(2) . .
C12 C11 C16 C15 3(2) . .
N2 C11 C16 C15 179.4(11) . .
C14 C15 C16 C11 -3(2) . .
C14 O2 C17 C18 -179.8(13) . .
C24 C19 C20 C21 1(3) . .
C19 C20 C21 C22 -1(3) . .
C20 C21 C22 C23 1(3) . .
C21 C22 C23 C24 0(3) . .
C22 C23 C24 C19 0(2) . .
C22 C23 C24 C25 174.6(14) . .
C20 C19 C24 C23 0(2) . .
C20 C19 C24 C25 -175.4(14) . .
Tb1 O4 C25 C26 0(2) . .
Tb1 O4 C25 C24 176.0(8) . .
C23 C24 C25 O4 -168.3(13) . .
C19 C24 C25 O4 7.0(18) . .
C23 C24 C25 C26 8(2) . .
C19 C24 C25 C26 -177.1(13) . .
O4 C25 C26 C27 -1(2) . .
C24 C25 C26 C27 -176.3(12) . .
Tb1 O3 C27 C26 3(2) . .
Tb1 O3 C27 C28 179.9(8) . .
C25 C26 C27 O3 -1(2) . .
C25 C26 C27 C28 -177.4(12) . .
O3 C27 C28 C33 -2.1(18) . .
C26 C27 C28 C33 174.8(14) . .
O3 C27 C28 C29 175.4(13) . .
C26 C27 C28 C29 -7.7(19) . .
C33 C28 C29 C30 -2(2) . .
C27 C28 C29 C30 -179.4(15) . .
C28 C29 C30 C31 2(3) . .
C29 C30 C31 C32 -1(3) . .
C30 C31 C32 C33 1(3) . .
C29 C28 C33 C32 1(3) . .
C27 C28 C33 C32 179.0(17) . .
C31 C32 C33 C28 -1(3) . .
C39 C34 C35 C36 -2(2) . .
C34 C35 C36 C37 -1(2) . .
C35 C36 C37 C38 3(2) . .
C36 C37 C38 C39 -2(2) . .
C35 C34 C39 C38 2(2) . .
C35 C34 C39 C40 179.7(12) . .
C37 C38 C39 C34 0(2) . .
C37 C38 C39 C40 -177.8(13) . .
Tb1 O5 C40 C41 25.5(18) . .
Tb1 O5 C40 C39 -156.3(8) . .
C34 C39 C40 O5 -15.6(17) . .
C38 C39 C40 O5 162.0(12) . .
C34 C39 C40 C41 162.7(13) . .
C38 C39 C40 C41 -19.7(18) . .
O5 C40 C41 C42 -4(2) . .
C39 C40 C41 C42 178.2(12) . .
Tb1 O6 C42 C41 -17.4(19) . .
Tb1 O6 C42 C43 161.8(8) . .
C40 C41 C42 O6 0(2) . .
C40 C41 C42 C43 -179.5(12) . .
O6 C42 C43 C48 -14.4(17) . .
C41 C42 C43 C48 164.7(13) . .
O6 C42 C43 C44 165.3(13) . .
C41 C42 C43 C44 -16(2) . .
C48 C43 C44 C45 -1(2) . .
C42 C43 C44 C45 179.1(14) . .
C43 C44 C45 C46 3(3) . .
C44 C45 C46 C47 0(3) . .
C45 C46 C47 C48 -3(2) . .
C44 C43 C48 C47 -3(2) . .
C42 C43 C48 C47 177.0(12) . .
C46 C47 C48 C43 5(2) . .
