#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033610.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_7033610
loop_
_publ_author_name
'Luan, Fang'
'Yan, Pengfei'
'Zhu, Jing'
'Liu, Tianqi'
'Zou, Xiaoyan'
'Li, Guangming'
_publ_section_title
;
 A salen-type Dy4 single-molecule magnet with an enhanced energy barrier
 and its analogues.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4053
_journal_paper_doi               10.1039/c4dt02607a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         ' C88 H100 N10 O24 Tb4, 0.66(O6), 2(N O3)  '
_chemical_formula_sum            'C88 H100 N12 O33.96 Tb4'
_chemical_formula_weight         2504.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-08 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                110.979(4)
_cell_angle_beta                 104.156(4)
_cell_angle_gamma                107.975(4)
_cell_formula_units_Z            1
_cell_length_a                   14.4379(7)
_cell_length_b                   14.5620(5)
_cell_length_c                   14.7018(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2516.3(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1243.7
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8861
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0328
_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)+(0.0377P)²+3.7434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                7060
_reflns_number_total             8861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02607a2.cif
_cod_data_source_block           72-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033609--7033612.cif.
;
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C88 H100 N12 O33.96 Tb4  '
_cod_database_code               7033610
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1050(4) 0.1076(4) 0.2697(4) 0.0334(13) Uani 1 1 d .
C2 C 0.0122(5) 0.0822(4) 0.1879(4) 0.0366(13) Uani 1 1 d .
C3 C -0.0367(5) -0.0152(4) 0.0944(4) 0.0397(14) Uani 1 1 d .
H3 H -0.0990 -0.0311 0.0417 0.048 Uiso 1 1 calc R
C4 C 0.0072(6) -0.0895(5) 0.0791(5) 0.0471(16) Uani 1 1 d .
H4 H -0.0253 -0.1546 0.0158 0.057 Uiso 1 1 calc R
C5 C 0.0979(5) -0.0667(5) 0.1570(5) 0.0420(15) Uani 1 1 d .
H5 H 0.1273 -0.1163 0.1459 0.050 Uiso 1 1 calc R
C6 C 0.1478(5) 0.0308(4) 0.2539(5) 0.0369(13) Uani 1 1 d .
C7 C 0.2392(5) 0.0495(5) 0.3356(5) 0.0408(14) Uani 1 1 d .
H7 H 0.2629 -0.0046 0.3236 0.049 Uiso 1 1 calc R
C8 C 0.3852(5) 0.1630(5) 0.5135(5) 0.0427(15) Uani 1 1 d .
H8 H 0.3706 0.1014 0.5294 0.051 Uiso 1 1 calc R
C9 C 0.4817(5) 0.1808(6) 0.4848(6) 0.0561(18) Uani 1 1 d .
H9A H 0.4680 0.1145 0.4245 0.067 Uiso 1 1 calc R
H9B H 0.4946 0.2389 0.4650 0.067 Uiso 1 1 calc R
C10 C 0.5776(5) 0.2107(7) 0.5776(6) 0.069(2) Uani 1 1 d .
H10A H 0.6387 0.2237 0.5591 0.083 Uiso 1 1 calc R
H10B H 0.5663 0.1502 0.5938 0.083 Uiso 1 1 calc R
C11 C 0.5998(6) 0.3116(6) 0.6745(6) 0.067(2) Uani 1 1 d .
H11A H 0.6173 0.3736 0.6604 0.080 Uiso 1 1 calc R
H11B H 0.6606 0.3270 0.7336 0.080 Uiso 1 1 calc R
C12 C 0.5052(5) 0.2967(6) 0.7043(5) 0.0533(17) Uani 1 1 d .
H12A H 0.5203 0.3644 0.7639 0.064 Uiso 1 1 calc R
H12B H 0.4929 0.2403 0.7263 0.064 Uiso 1 1 calc R
C13 C 0.4059(5) 0.2650(5) 0.6116(5) 0.0399(14) Uani 1 1 d .
H13 H 0.4154 0.3257 0.5947 0.048 Uiso 1 1 calc R
C14 C 0.2605(4) 0.2962(5) 0.6337(4) 0.0357(13) Uani 1 1 d .
H14 H 0.2816 0.3486 0.6115 0.043 Uiso 1 1 calc R
C15 C 0.1689(5) 0.2805(4) 0.6622(4) 0.0336(13) Uani 1 1 d .
C16 C 0.1515(5) 0.2222(5) 0.7204(5) 0.0429(15) Uani 1 1 d .
H16 H 0.1987 0.1944 0.7395 0.052 Uiso 1 1 calc R
C17 C 0.0665(5) 0.2060(5) 0.7490(5) 0.0478(16) Uani 1 1 d .
H17 H 0.0546 0.1650 0.7846 0.057 Uiso 1 1 calc R
C18 C -0.0018(5) 0.2514(5) 0.7244(5) 0.0430(15) Uani 1 1 d .
H18 H -0.0590 0.2416 0.7444 0.052 Uiso 1 1 calc R
C19 C 0.0154(4) 0.3103(4) 0.6709(4) 0.0334(13) Uani 1 1 d .
C20 C 0.0991(4) 0.3237(4) 0.6357(4) 0.0299(12) Uani 1 1 d .
C21 C -0.1224(5) 0.1386(5) 0.1343(5) 0.0464(16) Uani 1 1 d .
H21A H -0.1169 0.1256 0.0675 0.070 Uiso 1 1 calc R
H21B H -0.1391 0.1995 0.1590 0.070 Uiso 1 1 calc R
H21C H -0.1775 0.0747 0.1255 0.070 Uiso 1 1 calc R
C22 C -0.1447(5) 0.3349(5) 0.6572(6) 0.0545(18) Uani 1 1 d .
H22A H -0.1867 0.2572 0.6157 0.082 Uiso 1 1 calc R
H22B H -0.1815 0.3714 0.6320 0.082 Uiso 1 1 calc R
H22C H -0.1329 0.3564 0.7304 0.082 Uiso 1 1 calc R
C23 C 0.0521(4) 0.3884(4) 0.1934(4) 0.0314(12) Uani 1 1 d .
C24 C -0.0101(5) 0.3933(4) 0.1074(4) 0.0375(14) Uani 1 1 d .
C25 C 0.0247(6) 0.3901(5) 0.0252(5) 0.0477(16) Uani 1 1 d .
H25 H -0.0165 0.3920 -0.0330 0.057 Uiso 1 1 calc R
C26 C 0.1173(6) 0.3842(5) 0.0298(5) 0.0535(18) Uani 1 1 d .
H26 H 0.1401 0.3847 -0.0240 0.064 Uiso 1 1 calc R
C27 C 0.1784(5) 0.3774(5) 0.1130(5) 0.0478(16) Uani 1 1 d .
H27 H 0.2422 0.3739 0.1155 0.057 Uiso 1 1 calc R
C28 C 0.1445(5) 0.3758(4) 0.1929(4) 0.0368(13) Uani 1 1 d .
C29 C -0.1144(5) 0.3906(5) 0.0930(4) 0.0414(14) Uani 1 1 d .
H29 H -0.1585 0.3703 0.0245 0.050 Uiso 1 1 calc R
C30 C -0.2673(5) 0.3873(5) 0.1234(5) 0.0440(15) Uani 1 1 d .
H30 H -0.3051 0.3097 0.0709 0.053 Uiso 1 1 calc R
C31 C -0.2962(5) 0.4489(6) 0.0668(5) 0.0537(17) Uani 1 1 d .
H31A H -0.2770 0.4323 0.0061 0.064 Uiso 1 1 calc R
H31B H -0.2563 0.5268 0.1144 0.064 Uiso 1 1 calc R
C32 C -0.4148(6) 0.4186(7) 0.0293(6) 0.067(2) Uani 1 1 d .
H32A H -0.4285 0.4680 0.0039 0.080 Uiso 1 1 calc R
H32B H -0.4535 0.3451 -0.0299 0.080 Uiso 1 1 calc R
C33 C -0.4555(6) 0.4235(6) 0.1144(6) 0.067(2) Uani 1 1 d .
H33A H -0.5324 0.3930 0.0828 0.081 Uiso 1 1 calc R
H33B H -0.4289 0.4996 0.1658 0.081 Uiso 1 1 calc R
C34 C -0.4242(5) 0.3625(5) 0.1724(5) 0.0496(16) Uani 1 1 d .
H34A H -0.4456 0.3763 0.2317 0.060 Uiso 1 1 calc R
H34B H -0.4605 0.2845 0.1245 0.060 Uiso 1 1 calc R
C35 C -0.3059(5) 0.3994(5) 0.2126(5) 0.0420(14) Uani 1 1 d .
H35 H -0.2738 0.4782 0.2607 0.050 Uiso 1 1 calc R
C36 C -0.3144(5) 0.2700(5) 0.2785(4) 0.0384(13) Uani 1 1 d .
H36 H -0.3876 0.2457 0.2491 0.046 Uiso 1 1 calc R
C37 C -0.2756(5) 0.2088(5) 0.3265(5) 0.0377(13) Uani 1 1 d .
C38 C -0.3513(5) 0.1253(5) 0.3295(6) 0.0553(18) Uani 1 1 d .
H38 H -0.4209 0.1168 0.3096 0.066 Uiso 1 1 calc R
C39 C -0.3268(6) 0.0554(6) 0.3606(7) 0.070(2) Uani 1 1 d .
H39 H -0.3792 0.0007 0.3628 0.083 Uiso 1 1 calc R
C40 C -0.2238(5) 0.0656(5) 0.3892(6) 0.0556(18) Uani 1 1 d .
H40 H -0.2069 0.0172 0.4093 0.067 Uiso 1 1 calc R
C41 C -0.1471(5) 0.1479(4) 0.3876(5) 0.0374(13) Uani 1 1 d .
C42 C -0.1700(4) 0.2245(4) 0.3595(4) 0.0317(12) Uani 1 1 d .
C43 C 0.2922(6) 0.3521(7) 0.2845(6) 0.064(2) Uani 1 1 d .
H43A H 0.2785 0.2879 0.2231 0.096 Uiso 1 1 calc R
H43B H 0.3205 0.3463 0.3474 0.096 Uiso 1 1 calc R
H43C H 0.3427 0.4156 0.2878 0.096 Uiso 1 1 calc R
C44 C -0.0185(5) 0.0817(5) 0.4305(5) 0.0515(17) Uani 1 1 d .
H44A H -0.0326 0.0802 0.4906 0.077 Uiso 1 1 calc R
H44B H 0.0551 0.0993 0.4452 0.077 Uiso 1 1 calc R
H44C H -0.0618 0.0112 0.3693 0.077 Uiso 1 1 calc R
Tb1 Tb 0.08599(2) 0.32940(2) 0.397201(19) 0.02914(9) Uani 1 1 d .
Tb2 Tb -0.06760(2) 0.469533(19) 0.358375(19) 0.02528(8) Uani 1 1 d .
N1 N 0.3124(4) 0.2398(4) 0.6383(4) 0.0430(12) Uani 1 1 d .
N2 N 0.2909(4) 0.1382(4) 0.4259(4) 0.0384(12) Uani 1 1 d D
H21 H 0.2531 0.1778 0.4310 0.058 Uiso 1 1 d RD
N3 N -0.1529(4) 0.4132(4) 0.1643(3) 0.0358(11) Uani 1 1 d .
N4 N -0.2578(4) 0.3525(4) 0.2734(4) 0.0338(10) Uani 1 1 d .
N5 N 0.3379(4) 0.5335(4) 0.5231(4) 0.0479(13) Uani 1 1 d .
N6 N 0.6794(9) 0.1558(9) 0.8121(9) 0.122(4) Uani 1 1 d .
O1 O 0.1485(3) 0.1999(3) 0.3592(3) 0.0389(9) Uani 1 1 d .
O2 O -0.0226(3) 0.1626(3) 0.2109(3) 0.0427(10) Uani 1 1 d .
O3 O 0.1086(3) 0.3804(3) 0.5805(3) 0.0297(8) Uani 1 1 d .
O4 O -0.0442(3) 0.3644(3) 0.6475(3) 0.0353(9) Uani 1 1 d .
O5 O 0.0268(3) 0.3919(3) 0.2756(3) 0.0341(9) Uani 1 1 d .
O6 O 0.1940(3) 0.3619(3) 0.2771(3) 0.0459(10) Uani 1 1 d .
O7 O -0.0908(3) 0.3033(3) 0.3624(3) 0.0295(8) Uani 1 1 d .
O8 O -0.0428(3) 0.1635(3) 0.4102(3) 0.0380(9) Uani 1 1 d .
O9 O 0.2739(3) 0.4384(3) 0.5024(3) 0.0441(10) Uani 1 1 d .
O10 O 0.3005(4) 0.5894(4) 0.4949(4) 0.0624(13) Uani 1 1 d .
O11 O 0.4323(4) 0.5655(5) 0.5713(5) 0.0900(18) Uani 1 1 d .
O12 O 0.0913(3) 0.5049(3) 0.4848(3) 0.0273(8) Uani 1 1 d D
H121 H 0.1551 0.5464 0.5012 0.033 Uiso 1 1 d RD
O13 O 0.7563(8) 0.2042(8) 0.8007(9) 0.150(4) Uani 1 1 d .
O14 O 0.6569(11) 0.1970(12) 0.8755(9) 0.315(10) Uani 1 1 d .
O15 O 0.6193(7) 0.0680(7) 0.7458(8) 0.188(5) Uani 1 1 d .
O16A O 0.3933(16) 0.0547(16) 0.0840(16) 0.104(6) Uiso 0.33 1 d P
O17A O 0.314(2) 0.152(2) -0.107(2) 0.148(9) Uiso 0.33 1 d P
O17B O 0.301(2) 0.165(2) 0.038(2) 0.154(9) Uiso 0.33 1 d P
O16B O 0.351(2) 0.104(2) 0.145(2) 0.141(8) Uiso 0.33 1 d P
O16C O 0.355(3) 0.101(3) 0.019(3) 0.195(13) Uiso 0.33 1 d P
O17C O 0.375(2) 0.097(2) -0.081(2) 0.151(9) Uiso 0.33 1 d P
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'
Tb Tb -0.1723 4.1537 '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'
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 C1 C2 120.0(5) . .
O1 C1 C6 121.9(5) . .
C2 C1 C6 118.1(5) . .
O2 C2 C3 125.2(5) . .
O2 C2 C1 113.6(5) . .
C3 C2 C1 121.3(5) . .
C2 C3 C4 120.0(6) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.9(5) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 119.6(6) . .
C5 C6 C7 119.5(5) . .
C1 C6 C7 120.9(5) . .
N2 C7 C6 123.2(5) . .
N2 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
N2 C8 C9 111.5(5) . .
N2 C8 C13 108.0(4) . .
C9 C8 C13 111.0(5) . .
N2 C8 H8 108.8 . .
C9 C8 H8 108.8 . .
C13 C8 H8 108.8 . .
C10 C9 C8 110.1(6) . .
C10 C9 H9A 109.6 . .
C8 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
C8 C9 H9B 109.6 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 111.5(6) . .
C9 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C10 C11 C12 111.3(6) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 C13 111.4(6) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
N1 C13 C12 110.6(5) . .
N1 C13 C8 108.0(5) . .
C12 C13 C8 110.3(5) . .
N1 C13 H13 109.3 . .
C12 C13 H13 109.3 . .
C8 C13 H13 109.3 . .
N1 C14 C15 121.8(5) . .
N1 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C20 C15 C16 119.0(5) . .
C20 C15 C14 121.5(5) . .
C16 C15 C14 119.5(5) . .
C17 C16 C15 121.3(5) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 119.6(5) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 119.8(5) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 O4 124.6(5) . .
C18 C19 C20 121.8(5) . .
O4 C19 C20 113.6(4) . .
O3 C20 C15 123.6(5) . .
O3 C20 C19 118.0(5) . .
C15 C20 C19 118.4(5) . .
O2 C21 H21A 109.5 . .
O2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C24 123.5(5) . .
O5 C23 C28 117.4(5) . .
C24 C23 C28 119.1(5) . .
C23 C24 C25 118.7(6) . .
C23 C24 C29 123.2(5) . .
C25 C24 C29 117.8(5) . .
C26 C25 C24 120.8(6) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C27 121.1(6) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 119.6(6) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 O6 125.8(5) . .
C27 C28 C23 120.5(6) . .
O6 C28 C23 113.8(5) . .
N3 C29 C24 127.6(5) . .
N3 C29 H29 116.2 . .
C24 C29 H29 116.2 . .
N3 C30 C31 115.0(5) . .
N3 C30 C35 109.5(5) . .
C31 C30 C35 112.4(5) . .
N3 C30 H30 106.5 . .
C31 C30 H30 106.5 . .
C35 C30 H30 106.5 . .
C30 C31 C32 111.3(6) . .
C30 C31 H31A 109.4 . .
C32 C31 H31A 109.4 . .
C30 C31 H31B 109.4 . .
C32 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C33 C32 C31 113.2(6) . .
C33 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C32 C33 C34 114.0(6) . .
C32 C33 H33A 108.8 . .
C34 C33 H33A 108.8 . .
C32 C33 H33B 108.8 . .
C34 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 110.3(6) . .
C35 C34 H34A 109.6 . .
C33 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
C33 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
N4 C35 C34 119.4(5) . .
N4 C35 C30 107.5(5) . .
C34 C35 C30 111.5(5) . .
N4 C35 H35 105.8 . .
C34 C35 H35 105.8 . .
C30 C35 H35 105.8 . .
N4 C36 C37 126.3(5) . .
N4 C36 H36 116.8 . .
C37 C36 H36 116.8 . .
C38 C37 C42 119.5(5) . .
C38 C37 C36 116.6(6) . .
C42 C37 C36 123.6(5) . .
C39 C38 C37 121.9(6) . .
C39 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C38 C39 C40 120.0(6) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 119.3(6) . .
C41 C40 H40 120.3 . .
C39 C40 H40 120.3 . .
C40 C41 O8 124.5(5) . .
C40 C41 C42 121.6(6) . .
O8 C41 C42 113.9(5) . .
O7 C42 C37 124.5(5) . .
O7 C42 C41 117.9(5) . .
C37 C42 C41 117.5(5) . .
O6 C43 H43A 109.5 . .
O6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O1 Tb1 O7 128.34(13) . .
O1 Tb1 O5 123.32(12) . .
O7 Tb1 O5 68.33(12) . .
O1 Tb1 O12 157.53(13) . .
O7 Tb1 O12 72.85(11) . .
O5 Tb1 O12 67.91(11) . .
O1 Tb1 O9 78.26(14) . .
O7 Tb1 O9 150.67(12) . .
O5 Tb1 O9 110.02(13) . .
O12 Tb1 O9 79.48(12) . .
O1 Tb1 O3 102.58(12) . .
O7 Tb1 O3 86.46(12) . .
O5 Tb1 O3 134.01(11) . .
O12 Tb1 O3 68.13(11) . .
O9 Tb1 O3 74.18(13) . .
O1 Tb1 O2 64.76(13) . .
O7 Tb1 O2 75.61(12) . .
O5 Tb1 O2 71.87(12) . .
O12 Tb1 O2 135.64(11) . .
O9 Tb1 O2 132.97(13) . .
O3 Tb1 O2 139.55(12) . .
O1 Tb1 O8 73.64(13) . .
O7 Tb1 O8 62.25(11) . .
O5 Tb1 O8 123.08(13) . .
O12 Tb1 O8 118.57(11) . .
O9 Tb1 O8 126.90(13) . .
O3 Tb1 O8 69.38(12) . .
O2 Tb1 O8 70.17(13) . .
O1 Tb1 O6 73.20(13) . .
O7 Tb1 O6 126.33(12) . .
O5 Tb1 O6 60.70(12) . .
O12 Tb1 O6 101.18(12) . .
O9 Tb1 O6 68.18(13) . .
O3 Tb1 O6 142.22(13) . .
O2 Tb1 O6 73.85(13) . .
O8 Tb1 O6 138.73(12) . .
O1 Tb1 Tb2 159.50(10) . .
O7 Tb1 Tb2 41.78(8) . .
O5 Tb1 Tb2 40.87(8) . .
O12 Tb1 Tb2 41.31(8) . .
O9 Tb1 Tb2 117.13(9) . .
O3 Tb1 Tb2 95.05(8) . .
O2 Tb1 Tb2 94.99(8) . .
O8 Tb1 Tb2 103.51(8) . .
O6 Tb1 Tb2 99.05(8) . .
O1 Tb1 Tb2 137.83(10) . 2_566
O7 Tb1 Tb2 69.20(8) . 2_566
O5 Tb1 Tb2 98.45(8) . 2_566
O12 Tb1 Tb2 34.33(8) . 2_566
O9 Tb1 Tb2 82.51(9) . 2_566
O3 Tb1 Tb2 35.61(8) . 2_566
O2 Tb1 Tb2 144.53(9) . 2_566
O8 Tb1 Tb2 89.20(8) . 2_566
O6 Tb1 Tb2 132.06(9) . 2_566
Tb2 Tb1 Tb2 61.197(8) . 2_566
O5 Tb2 O12 133.81(12) . 2_566
O5 Tb2 O12 69.47(12) . .
O12 Tb2 O12 72.14(13) 2_566 .
O5 Tb2 O3 148.02(12) . 2_566
O12 Tb2 O3 70.12(11) 2_566 2_566
O12 Tb2 O3 109.76(12) . 2_566
O5 Tb2 O7 69.07(12) . .
O12 Tb2 O7 76.18(11) 2_566 .
O12 Tb2 O7 73.39(12) . .
O3 Tb2 O7 142.67(12) 2_566 .
O5 Tb2 N4 112.77(14) . .
O12 Tb2 N4 84.17(14) 2_566 .
O12 Tb2 N4 142.93(13) . .
O3 Tb2 N4 87.33(13) 2_566 .
O7 Tb2 N4 73.51(13) . .
O5 Tb2 O4 83.61(12) . 2_566
O12 Tb2 O4 117.42(12) 2_566 2_566
O12 Tb2 O4 84.70(12) . 2_566
O3 Tb2 O4 64.74(11) 2_566 2_566
O7 Tb2 O4 149.47(11) . 2_566
N4 Tb2 O4 132.11(13) . 2_566
O5 Tb2 N3 72.95(13) . .
O12 Tb2 N3 146.82(14) 2_566 .
O12 Tb2 N3 140.51(13) . .
O3 Tb2 N3 95.75(13) 2_566 .
O7 Tb2 N3 104.08(13) . .
N4 Tb2 N3 64.80(15) . .
O4 Tb2 N3 79.48(14) 2_566 .
O5 Tb2 Tb1 42.03(8) . .
O12 Tb2 Tb1 91.86(8) 2_566 .
O12 Tb2 Tb1 42.17(8) . .
O3 Tb2 Tb1 151.55(9) 2_566 .
O7 Tb2 Tb1 41.57(9) . .
N4 Tb2 Tb1 113.33(10) . .
O4 Tb2 Tb1 108.34(8) 2_566 .
N3 Tb2 Tb1 110.46(10) . .
O5 Tb2 Tb2 102.10(9) . 2_566
O12 Tb2 Tb2 36.18(8) 2_566 2_566
O12 Tb2 Tb2 35.96(8) . 2_566
O3 Tb2 Tb2 89.99(8) 2_566 2_566
O7 Tb2 Tb2 71.06(9) . 2_566
N4 Tb2 Tb2 115.61(11) . 2_566
O4 Tb2 Tb2 103.11(9) 2_566 2_566
N3 Tb2 Tb2 174.26(10) . 2_566
Tb1 Tb2 Tb2 63.919(8) . 2_566
O5 Tb2 Tb1 151.76(9) . 2_566
O12 Tb2 Tb1 35.21(8) 2_566 2_566
O12 Tb2 Tb1 83.41(8) . 2_566
O3 Tb2 Tb1 36.79(8) 2_566 2_566
O7 Tb2 Tb1 111.38(8) . 2_566
N4 Tb2 Tb1 93.50(10) . 2_566
O4 Tb2 Tb1 86.26(8) 2_566 2_566
N3 Tb2 Tb1 130.72(10) . 2_566
Tb1 Tb2 Tb1 118.803(8) . 2_566
Tb2 Tb2 Tb1 54.884(8) 2_566 2_566
C14 N1 C13 117.3(5) . .
C7 N2 C8 126.2(5) . .
C7 N2 H21 108.7 . .
C8 N2 H21 124.3 . .
C29 N3 C30 115.4(5) . .
C29 N3 Tb2 128.6(4) . .
C30 N3 Tb2 115.4(3) . .
C36 N4 C35 121.4(5) . .
C36 N4 Tb2 131.9(4) . .
C35 N4 Tb2 106.6(3) . .
O11 N5 O10 123.1(6) . .
O11 N5 O9 118.5(6) . .
O10 N5 O9 118.4(5) . .
O14 N6 O15 118.4(14) . .
O14 N6 O13 121.7(14) . .
O15 N6 O13 118.9(12) . .
C1 O1 Tb1 125.7(3) . .
C2 O2 C21 116.7(4) . .
C2 O2 Tb1 116.0(3) . .
C21 O2 Tb1 126.8(3) . .
C20 O3 Tb2 113.5(3) . 2_566
C20 O3 Tb1 133.3(3) . .
Tb2 O3 Tb1 107.61(13) 2_566 .
C19 O4 C22 117.1(4) . .
C19 O4 Tb2 110.7(3) . 2_566
C22 O4 Tb2 130.1(3) . 2_566
C23 O5 Tb2 134.6(3) . .
C23 O5 Tb1 128.1(3) . .
Tb2 O5 Tb1 97.10(12) . .
C28 O6 C43 117.2(5) . .
C28 O6 Tb1 116.7(3) . .
C43 O6 Tb1 125.6(4) . .
C42 O7 Tb1 128.7(3) . .
C42 O7 Tb2 134.2(3) . .
Tb1 O7 Tb2 96.65(12) . .
C41 O8 C44 115.6(4) . .
C41 O8 Tb1 117.1(3) . .
C44 O8 Tb1 127.1(4) . .
N5 O9 Tb1 132.3(4) . .
Tb2 O12 Tb2 107.86(13) 2_566 .
Tb2 O12 Tb1 110.46(13) 2_566 .
Tb2 O12 Tb1 96.52(12) . .
Tb2 O12 H121 107.9 2_566 .
Tb2 O12 H121 131.0 . .
Tb1 O12 H121 101.2 . .
O16B O16A O16C 84(2) . .
O17B O16C O16A 127(3) . .
O17B O16C O17C 106(3) . .
O16A O16C O17C 127(3) . .
O17A O17C O16C 98(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.319(6) .
C1 C2 1.403(8) .
C1 C6 1.412(7) .
C2 O2 1.379(6) .
C2 C3 1.382(8) .
C3 C4 1.394(8) .
C3 H3 0.9300 .
C4 C5 1.365(9) .
C4 H4 0.9300 .
C5 C6 1.409(8) .
C5 H5 0.9300 .
C6 C7 1.424(8) .
C7 N2 1.296(7) .
C7 H7 0.9300 .
C8 N2 1.466(7) .
C8 C9 1.526(8) .
C8 C13 1.535(8) .
C8 H8 0.9800 .
C9 C10 1.498(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.509(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.511(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.521(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.473(7) .
C13 H13 0.9800 .
C14 N1 1.279(7) .
C14 C15 1.459(7) .
C14 H14 0.9300 .
C15 C20 1.392(7) .
C15 C16 1.417(7) .
C16 C17 1.373(8) .
C16 H16 0.9300 .
C17 C18 1.391(8) .
C17 H17 0.9300 .
C18 C19 1.366(7) .
C18 H18 0.9300 .
C19 O4 1.396(6) .
C19 C20 1.414(7) .
C20 O3 1.350(6) .
C21 O2 1.442(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O4 1.438(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O5 1.333(6) .
C23 C24 1.400(8) .
C23 C28 1.403(8) .
C24 C25 1.410(8) .
C24 C29 1.454(8) .
C25 C26 1.353(9) .
C25 H25 0.9300 .
C26 C27 1.377(9) .
C26 H26 0.9300 .
C27 C28 1.384(8) .
C27 H27 0.9300 .
C28 O6 1.386(7) .
C29 N3 1.290(7) .
C29 H29 0.9300 .
C30 N3 1.484(7) .
C30 C31 1.504(8) .
C30 C35 1.521(8) .
C30 H30 0.9800 .
C31 C32 1.525(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.496(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.524(8) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.506(8) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N4 1.474(7) .
C35 H35 0.9800 .
C36 N4 1.268(7) .
C36 C37 1.474(8) .
C36 H36 0.9300 .
C37 C38 1.384(8) .
C37 C42 1.399(8) .
C38 C39 1.360(9) .
C38 H38 0.9300 .
C39 C40 1.387(9) .
C39 H39 0.9300 .
C40 C41 1.370(8) .
C40 H40 0.9300 .
C41 O8 1.386(7) .
C41 C42 1.419(7) .
C42 O7 1.326(6) .
C43 O6 1.451(7) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O8 1.447(6) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Tb1 O1 2.287(3) .
Tb1 O7 2.354(3) .
Tb1 O5 2.378(3) .
Tb1 O12 2.381(3) .
Tb1 O9 2.408(4) .
Tb1 O3 2.431(3) .
Tb1 O2 2.578(4) .
Tb1 O8 2.658(4) .
Tb1 O6 2.695(4) .
Tb1 Tb2 3.5236(3) .
Tb1 Tb2 3.8690(4) 2_566
Tb2 O5 2.323(3) .
Tb2 O12 2.329(3) 2_566
Tb2 O12 2.341(3) .
Tb2 O3 2.363(3) 2_566
Tb2 O7 2.363(3) .
Tb2 N4 2.432(5) .
Tb2 O4 2.504(4) 2_566
Tb2 N3 2.512(4) .
Tb2 Tb2 3.7747(5) 2_566
Tb2 Tb1 3.8690(4) 2_566
N2 H21 0.9048 .
N5 O11 1.214(7) .
N5 O10 1.236(7) .
N5 O9 1.279(6) .
N6 O14 1.096(12) .
N6 O15 1.161(11) .
N6 O13 1.204(12) .
O3 Tb2 2.363(3) 2_566
O4 Tb2 2.504(4) 2_566
O12 Tb2 2.329(3) 2_566
O12 H121 0.8463 .
O16A O16B 1.34(3) .
O16A O16C 1.45(4) .
O17A O17C 1.44(3) .
O17B O16C 1.39(4) .
O16C O17C 1.55(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H21 O1 0.90 1.81 2.603(6) 145.7
O12 H121 O10 0.85 2.03 2.832(6) 157.0
O12 H121 N5 0.85 2.65 3.332(6) 138.3
