#------------------------------------------------------------------------------
#$Date: 2016-03-31 10:01:01 +0300 (Thu, 31 Mar 2016) $
#$Revision: 180650 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/47/7224764.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_7224764
loop_
_publ_author_name
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
_publ_section_title
;
 Near-infrared luminescence and SMM behaviors of a family of dinuclear
 lanthanide 8-quinolinolate complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02656G
_journal_year                    2016
_chemical_formula_sum            'C80 H64 N2 O12 Tb2'
_chemical_formula_weight         1563.17
_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
;
2016-03-28 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.82(3)
_cell_angle_beta                 98.56(3)
_cell_angle_gamma                115.13(3)
_cell_formula_units_Z            1
_cell_length_a                   10.371(2)
_cell_length_b                   11.930(2)
_cell_length_c                   15.273(3)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9464
_cell_measurement_theta_min      2.1902
_cell_volume                     1656.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'rigaku saturn'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13912
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0287
_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)+(0.0344P)²+0.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                5418
_reflns_number_total             5824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra02656g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1656.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224764
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.351924(16) 0.371764(14) 0.397179(9) 0.01332(6) Uani 1 1 d . . .
O1 O 0.6062(2) 0.4956(2) 0.46187(14) 0.0145(5) Uani 1 1 d . . .
O2 O 0.3895(3) 0.5694(2) 0.35742(14) 0.0186(5) Uani 1 1 d . . .
O3 O 0.1472(2) 0.3409(2) 0.28766(14) 0.0185(5) Uani 1 1 d . . .
O5 O 0.4276(3) 0.3518(2) 0.26356(15) 0.0241(6) Uani 1 1 d . A .
O4 O 0.2303(3) 0.1579(2) 0.33047(15) 0.0213(5) Uani 1 1 d . . .
O6 O 0.4261(3) 0.2539(2) 0.49696(15) 0.0256(6) Uani 1 1 d . . .
H6 H 0.4499 0.2921 0.5591 0.031 Uiso 1 1 calc R . .
N1 N 0.8648(3) 0.6997(3) 0.52947(18) 0.0214(7) Uani 1 1 d . . .
C1 C 0.9899(4) 0.8044(4) 0.5589(2) 0.0342(10) Uani 1 1 d . . .
H1 H 0.9935 0.8702 0.6024 0.041 Uiso 1 1 calc R . .
C2 C 1.1177(4) 0.8221(4) 0.5283(3) 0.0440(12) Uani 1 1 d . . .
H2 H 1.2042 0.8996 0.5492 0.053 Uiso 1 1 calc R . .
C3 C 1.1157(4) 0.7270(4) 0.4686(3) 0.0379(11) Uani 1 1 d . . .
H3 H 1.2018 0.7373 0.4487 0.045 Uiso 1 1 calc R . .
C4 C 0.9868(4) 0.6134(4) 0.4364(2) 0.0275(9) Uani 1 1 d . . .
C5 C 0.9765(4) 0.5100(4) 0.3749(3) 0.0328(10) Uani 1 1 d . . .
H5 H 1.0596 0.5140 0.3536 0.039 Uiso 1 1 calc R . .
C6 C 0.8455(5) 0.4045(4) 0.3466(3) 0.0354(10) Uani 1 1 d . . .
H6A H 0.8390 0.3343 0.3062 0.042 Uiso 1 1 calc R . .
C7 C 0.7195(4) 0.3964(3) 0.3756(2) 0.0248(8) Uani 1 1 d . . .
H7 H 0.6303 0.3211 0.3544 0.030 Uiso 1 1 calc R . .
C8 C 0.7230(4) 0.4954(3) 0.4341(2) 0.0175(7) Uani 1 1 d . . .
C9 C 0.8612(4) 0.6051(3) 0.4671(2) 0.0198(8) Uani 1 1 d . . .
C10 C 0.5697(4) 0.7898(3) 0.2888(2) 0.0211(8) Uani 1 1 d . . .
H10 H 0.6206 0.7419 0.3027 0.025 Uiso 1 1 calc R . .
C11 C 0.6462(4) 0.9137(3) 0.2796(2) 0.0275(9) Uani 1 1 d . . .
H11 H 0.7489 0.9495 0.2853 0.033 Uiso 1 1 calc R . .
C12 C 0.5729(4) 0.9859(3) 0.2622(2) 0.0291(9) Uani 1 1 d . . .
H12 H 0.6254 1.0715 0.2573 0.035 Uiso 1 1 calc R . .
C13 C 0.4233(4) 0.9317(3) 0.2519(2) 0.0272(9) Uani 1 1 d . . .
H13 H 0.3730 0.9808 0.2403 0.033 Uiso 1 1 calc R . .
C14 C 0.3450(4) 0.8065(3) 0.2584(2) 0.0218(8) Uani 1 1 d . . .
H14 H 0.2417 0.7698 0.2496 0.026 Uiso 1 1 calc R . .
C15 C 0.4178(4) 0.7349(3) 0.2777(2) 0.0169(7) Uani 1 1 d . . .
C16 C 0.3375(4) 0.5997(3) 0.2869(2) 0.0174(7) Uani 1 1 d . . .
C17 C 0.2172(4) 0.5176(3) 0.2188(2) 0.0186(7) Uani 1 1 d . . .
H17 H 0.1932 0.5488 0.1675 0.022 Uiso 1 1 calc R . .
C18 C 0.1292(4) 0.3907(3) 0.2217(2) 0.0188(7) Uani 1 1 d . . .
C19 C 0.0051(4) 0.3071(3) 0.1426(2) 0.0212(8) Uani 1 1 d . . .
C20 C -0.0033(5) 0.3355(4) 0.0577(3) 0.0457(12) Uani 1 1 d . . .
H20 H 0.0696 0.4119 0.0480 0.055 Uiso 1 1 calc R . .
C21 C -0.1181(6) 0.2530(4) -0.0143(3) 0.0576(15) Uani 1 1 d . . .
H21 H -0.1234 0.2732 -0.0727 0.069 Uiso 1 1 calc R . .
C22 C -0.2237(5) 0.1420(4) -0.0003(3) 0.0394(11) Uani 1 1 d . . .
H22 H -0.3022 0.0860 -0.0490 0.047 Uiso 1 1 calc R . .
C23 C -0.2158(4) 0.1121(4) 0.0835(3) 0.0350(10) Uani 1 1 d . . .
H23 H -0.2888 0.0359 0.0932 0.042 Uiso 1 1 calc R . .
C24 C -0.0998(4) 0.1942(3) 0.1546(2) 0.0292(9) Uani 1 1 d . . .
H24 H -0.0928 0.1722 0.2122 0.035 Uiso 1 1 calc R . .
C25 C 0.0300(4) -0.0950(4) 0.2959(3) 0.0426(12) Uani 1 1 d U . .
H25 H 0.0849 -0.0553 0.3560 0.051 Uiso 1 1 calc R . .
C26 C -0.0840(5) -0.2162(4) 0.2801(4) 0.0544(14) Uani 1 1 d U . .
H26 H -0.1064 -0.2593 0.3284 0.065 Uiso 1 1 calc R . .
C27 C -0.1641(6) -0.2731(5) 0.1927(5) 0.0749(19) Uani 1 1 d U . .
H27 H -0.2407 -0.3569 0.1804 0.090 Uiso 1 1 calc R . .
C28 C -0.1338(7) -0.2095(6) 0.1245(4) 0.100(3) Uani 1 1 d U . .
H28 H -0.1925 -0.2475 0.0651 0.120 Uiso 1 1 calc R . .
C29 C -0.0181(5) -0.0897(5) 0.1408(3) 0.0709(19) Uani 1 1 d . . .
H29 H 0.0041 -0.0472 0.0921 0.085 Uiso 1 1 calc R . .
C30 C 0.0658(4) -0.0310(3) 0.2279(3) 0.0281(9) Uani 1 1 d . . .
C31 C 0.1906(4) 0.0997(3) 0.2482(2) 0.0200(8) Uani 1 1 d . . .
C32 C 0.2596(4) 0.1468(3) 0.1797(2) 0.0232(8) Uani 1 1 d . A .
H32 H 0.2242 0.0942 0.1211 0.028 Uiso 1 1 calc R . .
C33 C 0.3781(4) 0.2670(3) 0.1915(2) 0.0215(8) Uani 1 1 d D . .
C34 C 0.4632(5) 0.2874(6) 0.1211(3) 0.025(2) Uani 0.497(4) 1 d PGDU A 1
C35 C 0.3998(5) 0.2211(6) 0.0324(4) 0.032(2) Uani 0.497(4) 1 d PGU A 1
H35 H 0.3004 0.1594 0.0167 0.038 Uiso 0.497(4) 1 calc PR A 1
C36 C 0.4819(6) 0.2451(6) -0.0334(3) 0.034(2) Uani 0.497(4) 1 d PGU A 1
H36 H 0.4386 0.1998 -0.0940 0.041 Uiso 0.497(4) 1 calc PR A 1
C37 C 0.6274(6) 0.3353(5) -0.0104(3) 0.0333(18) Uani 0.497(4) 1 d PGU A 1
H37 H 0.6836 0.3517 -0.0554 0.040 Uiso 0.497(4) 1 calc PR A 1
C38 C 0.6908(4) 0.4016(4) 0.0783(3) 0.0295(17) Uani 0.497(4) 1 d PGU A 1
H38 H 0.7902 0.4633 0.0940 0.035 Uiso 0.497(4) 1 calc PR A 1
C39 C 0.6086(6) 0.3777(5) 0.1440(2) 0.0241(16) Uani 0.497(4) 1 d PGU A 1
H39 H 0.6519 0.4230 0.2047 0.029 Uiso 0.497(4) 1 calc PR A 1
C34' C 0.4427(10) 0.3105(9) 0.1106(5) 0.0235(19) Uani 0.503(4) 1 d PDU A 2
C35' C 0.4643(9) 0.2265(8) 0.0481(5) 0.0245(17) Uani 0.503(4) 1 d PU A 2
H35' H 0.4351 0.1419 0.0557 0.029 Uiso 0.503(4) 1 calc PR A 2
C36' C 0.5272(11) 0.2640(10) -0.0245(6) 0.0293(18) Uani 0.503(4) 1 d PU A 2
H36' H 0.5485 0.2080 -0.0624 0.035 Uiso 0.503(4) 1 calc PR A 2
C37' C 0.5579(9) 0.3816(7) -0.0409(5) 0.0314(17) Uani 0.503(4) 1 d PU A 2
H37' H 0.5902 0.4040 -0.0942 0.038 Uiso 0.503(4) 1 calc PR A 2
C38' C 0.5426(9) 0.4678(7) 0.0190(5) 0.0266(17) Uani 0.503(4) 1 d PDU . 2
C39' C 0.4867(8) 0.4345(6) 0.0946(4) 0.0224(16) Uani 0.503(4) 1 d PU A 2
H39' H 0.4779 0.4957 0.1359 0.027 Uiso 0.503(4) 1 calc PR A 2
C40 C 0.4413(4) 0.1417(3) 0.4824(2) 0.0308(9) Uani 1 1 d . . .
H40A H 0.4732 0.1243 0.5407 0.046 Uiso 1 1 calc R . .
H40B H 0.5140 0.1514 0.4459 0.046 Uiso 1 1 calc R . .
H40C H 0.3472 0.0712 0.4505 0.046 Uiso 1 1 calc R . .
H38' H 0.558(10) 0.547(4) 0.003(6) 0.037 Uiso 0.503(4) 1 d PD . .
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
O5 Tb1 O4 73.72(9) . .
O5 Tb1 O3 77.78(9) . .
O4 Tb1 O3 72.64(9) . .
O5 Tb1 O1 146.46(8) . 2_666
O4 Tb1 O1 138.58(8) . 2_666
O3 Tb1 O1 115.46(8) . 2_666
O5 Tb1 O1 84.31(8) . .
O4 Tb1 O1 127.73(9) . .
O3 Tb1 O1 147.50(8) . .
O1 Tb1 O1 68.33(9) 2_666 .
O5 Tb1 O2 79.78(9) . .
O4 Tb1 O2 138.43(8) . .
O3 Tb1 O2 70.83(8) . .
O1 Tb1 O2 76.56(8) 2_666 .
O1 Tb1 O2 79.50(8) . .
O5 Tb1 O6 109.28(9) . .
O4 Tb1 O6 71.12(8) . .
O3 Tb1 O6 138.96(8) . .
O1 Tb1 O6 81.49(8) 2_666 .
O1 Tb1 O6 72.67(8) . .
O2 Tb1 O6 149.40(8) . .
O5 Tb1 N1 144.80(9) . 2_666
O4 Tb1 N1 79.38(10) . 2_666
O3 Tb1 N1 72.76(9) . 2_666
O1 Tb1 N1 66.35(9) 2_666 2_666
O1 Tb1 N1 130.62(8) . 2_666
O2 Tb1 N1 107.53(9) . 2_666
O6 Tb1 N1 82.22(9) . 2_666
O5 Tb1 Tb1 116.31(6) . 2_666
O4 Tb1 Tb1 145.37(6) . 2_666
O3 Tb1 Tb1 140.33(6) . 2_666
O1 Tb1 Tb1 34.21(5) 2_666 2_666
O1 Tb1 Tb1 34.12(5) . 2_666
O2 Tb1 Tb1 75.49(6) . 2_666
O6 Tb1 Tb1 74.36(6) . 2_666
N1 Tb1 Tb1 98.73(7) 2_666 2_666
C8 O1 Tb1 117.70(19) . 2_666
C8 O1 Tb1 130.5(2) . .
Tb1 O1 Tb1 111.67(9) 2_666 .
C16 O2 Tb1 133.3(2) . .
C18 O3 Tb1 134.4(2) . .
C33 O5 Tb1 134.5(2) . .
C31 O4 Tb1 132.2(2) . .
C40 O6 Tb1 134.0(2) . .
C40 O6 H6 113.0 . .
Tb1 O6 H6 113.0 . .
C1 N1 C9 118.1(3) . .
C1 N1 Tb1 126.7(2) . 2_666
C9 N1 Tb1 113.3(2) . 2_666
N1 C1 C2 122.8(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 119.3(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 123.5(4) . .
C3 C4 C9 117.0(4) . .
C5 C4 C9 119.4(3) . .
C6 C5 C4 119.0(4) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 122.0(4) . .
C5 C6 H6A 119.0 . .
C7 C6 H6A 119.0 . .
C8 C7 C6 121.3(4) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
O1 C8 C7 124.3(3) . .
O1 C8 C9 118.3(3) . .
C7 C8 C9 117.4(3) . .
N1 C9 C4 122.5(3) . .
N1 C9 C8 116.6(3) . .
C4 C9 C8 120.9(3) . .
C11 C10 C15 120.3(3) . .
C11 C10 H10 119.8 . .
C15 C10 H10 119.8 . .
C10 C11 C12 120.2(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 119.2(3) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 121.0(3) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 119.2(3) . .
C14 C15 C16 121.7(3) . .
C10 C15 C16 119.1(3) . .
O2 C16 C17 125.5(3) . .
O2 C16 C15 116.3(3) . .
C17 C16 C15 118.1(3) . .
C16 C17 C18 123.4(3) . .
C16 C17 H17 118.3 . .
C18 C17 H17 118.3 . .
O3 C18 C17 123.7(3) . .
O3 C18 C19 116.6(3) . .
C17 C18 C19 119.7(3) . .
C20 C19 C24 118.7(3) . .
C20 C19 C18 122.6(3) . .
C24 C19 C18 118.5(3) . .
C19 C20 C21 120.5(4) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C20 119.7(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 119.5(4) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C19 C24 C23 121.1(4) . .
C19 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C30 C25 C26 122.1(4) . .
C30 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C27 C26 C25 118.8(5) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C28 C27 C26 120.2(5) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.5(6) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 120.4(5) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C25 C30 C29 118.0(4) . .
C25 C30 C31 120.2(3) . .
C29 C30 C31 121.8(4) . .
O4 C31 C32 124.5(3) . .
O4 C31 C30 115.7(3) . .
C32 C31 C30 119.7(3) . .
C31 C32 C33 124.4(3) . .
C31 C32 H32 117.8 . .
C33 C32 H32 117.8 . .
O5 C33 C32 124.5(3) . .
O5 C33 C34 118.1(4) . .
C32 C33 C34 116.6(4) . .
O5 C33 C34' 115.1(4) . .
C32 C33 C34' 119.9(4) . .
C34 C33 C34' 16.8(6) . .
C35 C34 C39 120.0 . .
C35 C34 C33 121.3(4) . .
C39 C34 C33 118.7(4) . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
C35' C34' C39' 116.2(7) . .
C35' C34' C33 120.4(8) . .
C39' C34' C33 123.4(7) . .
C36' C35' C34' 121.9(8) . .
C36' C35' H35' 119.1 . .
C34' C35' H35' 119.1 . .
C37' C36' C35' 119.7(8) . .
C37' C36' H36' 120.2 . .
C35' C36' H36' 120.2 . .
C36' C37' C38' 120.4(7) . .
C36' C37' H37' 119.8 . .
C38' C37' H37' 119.8 . .
C37' C38' C39' 120.7(7) . .
C37' C38' C38' 117.0(9) . 2_665
C39' C38' C38' 102.6(8) . 2_665
C37' C38' H38' 118(5) . .
C39' C38' H38' 121(5) . .
C38' C38' H38' 40(5) 2_665 .
C38' C39' C34' 120.7(7) . .
C38' C39' H39' 119.6 . .
C34' C39' H39' 119.6 . .
O6 C40 H40A 109.5 . .
O6 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O6 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.314(2) .
Tb1 O4 2.325(2) .
Tb1 O3 2.361(2) .
Tb1 O1 2.378(2) 2_666
Tb1 O1 2.384(2) .
Tb1 O2 2.389(2) .
Tb1 O6 2.443(2) .
Tb1 N1 2.526(3) 2_666
Tb1 Tb1 3.940(2) 2_666
O1 C8 1.343(4) .
O1 Tb1 2.378(2) 2_666
O2 C16 1.292(4) .
O3 C18 1.258(4) .
O5 C33 1.275(4) .
O4 C31 1.276(4) .
O6 C40 1.409(4) .
O6 H6 0.9500 .
N1 C1 1.328(5) .
N1 C9 1.371(4) .
N1 Tb1 2.526(3) 2_666
C1 C2 1.410(6) .
C1 H1 0.9500 .
C2 C3 1.359(6) .
C2 H2 0.9500 .
C3 C4 1.405(6) .
C3 H3 0.9500 .
C4 C5 1.413(5) .
C4 C9 1.418(5) .
C5 C6 1.364(6) .
C5 H5 0.9500 .
C6 C7 1.411(5) .
C6 H6A 0.9500 .
C7 C8 1.378(5) .
C7 H7 0.9500 .
C8 C9 1.434(5) .
C10 C11 1.386(5) .
C10 C15 1.399(5) .
C10 H10 0.9500 .
C11 C12 1.394(5) .
C11 H11 0.9500 .
C12 C13 1.378(5) .
C12 H12 0.9500 .
C13 C14 1.390(5) .
C13 H13 0.9500 .
C14 C15 1.389(5) .
C14 H14 0.9500 .
C15 C16 1.504(5) .
C16 C17 1.390(5) .
C17 C18 1.408(5) .
C17 H17 0.9500 .
C18 C19 1.507(5) .
C19 C20 1.379(5) .
C19 C24 1.379(5) .
C20 C21 1.398(6) .
C20 H20 0.9500 .
C21 C22 1.380(6) .
C21 H21 0.9500 .
C22 C23 1.369(6) .
C22 H22 0.9500 .
C23 C24 1.394(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.365(6) .
C25 C26 1.389(6) .
C25 H25 0.9500 .
C26 C27 1.381(8) .
C26 H26 0.9500 .
C27 C28 1.358(9) .
C27 H27 0.9500 .
C28 C29 1.383(7) .
C28 H28 0.9500 .
C29 C30 1.391(6) .
C29 H29 0.9500 .
C30 C31 1.502(5) .
C31 C32 1.394(5) .
C32 C33 1.405(5) .
C32 H32 0.9500 .
C33 C34 1.468(5) .
C33 C34' 1.532(7) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 H39 0.9500 .
C34' C35' 1.412(12) .
C34' C39' 1.416(12) .
C35' C36' 1.393(11) .
C35' H35' 0.9500 .
C36' C37' 1.364(13) .
C36' H36' 0.9500 .
C37' C38' 1.370(11) .
C37' H37' 0.9500 .
C38' C39' 1.393(10) .
C38' C38' 1.496(17) 2_665
C38' H38' 0.96(2) .
C39' H39' 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
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
_geom_hbond_site_symmetry_A
O6 H6 O2 0.95 1.91 2.692(3) 137.6 2_666
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
O5 Tb1 O1 C8 -24.2(2) . .
O4 Tb1 O1 C8 40.1(3) . .
O3 Tb1 O1 C8 -80.7(3) . .
O1 Tb1 O1 C8 175.6(3) 2_666 .
O2 Tb1 O1 C8 -104.9(3) . .
O6 Tb1 O1 C8 88.0(3) . .
N1 Tb1 O1 C8 151.0(2) 2_666 .
Tb1 Tb1 O1 C8 175.6(3) 2_666 .
O5 Tb1 O1 Tb1 160.21(10) . 2_666
O4 Tb1 O1 Tb1 -135.47(9) . 2_666
O3 Tb1 O1 Tb1 103.73(14) . 2_666
O1 Tb1 O1 Tb1 0.0 2_666 2_666
O2 Tb1 O1 Tb1 79.59(9) . 2_666
O6 Tb1 O1 Tb1 -87.54(10) . 2_666
N1 Tb1 O1 Tb1 -24.57(15) 2_666 2_666
O5 Tb1 O2 C16 56.9(3) . .
O4 Tb1 O2 C16 6.1(3) . .
O3 Tb1 O2 C16 -23.6(3) . .
O1 Tb1 O2 C16 -147.1(3) 2_666 .
O1 Tb1 O2 C16 142.9(3) . .
O6 Tb1 O2 C16 167.6(3) . .
N1 Tb1 O2 C16 -87.6(3) 2_666 .
Tb1 Tb1 O2 C16 177.7(3) 2_666 .
O5 Tb1 O3 C18 -50.4(3) . .
O4 Tb1 O3 C18 -126.9(3) . .
O1 Tb1 O3 C18 96.9(3) 2_666 .
O1 Tb1 O3 C18 7.7(4) . .
O2 Tb1 O3 C18 32.9(3) . .
O6 Tb1 O3 C18 -155.8(3) . .
N1 Tb1 O3 C18 149.1(3) 2_666 .
Tb1 Tb1 O3 C18 66.3(3) 2_666 .
O4 Tb1 O5 C33 18.1(3) . .
O3 Tb1 O5 C33 -57.1(3) . .
O1 Tb1 O5 C33 -175.1(3) 2_666 .
O1 Tb1 O5 C33 150.2(3) . .
O2 Tb1 O5 C33 -129.5(3) . .
O6 Tb1 O5 C33 80.8(3) . .
N1 Tb1 O5 C33 -23.5(4) 2_666 .
Tb1 Tb1 O5 C33 162.4(3) 2_666 .
O5 Tb1 O4 C31 -27.7(3) . .
O3 Tb1 O4 C31 54.3(3) . .
O1 Tb1 O4 C31 163.3(3) 2_666 .
O1 Tb1 O4 C31 -96.8(3) . .
O2 Tb1 O4 C31 24.9(4) . .
O6 Tb1 O4 C31 -145.3(3) . .
N1 Tb1 O4 C31 129.4(3) 2_666 .
Tb1 Tb1 O4 C31 -140.6(3) 2_666 .
O5 Tb1 O6 C40 -33.4(3) . .
O4 Tb1 O6 C40 30.9(3) . .
O3 Tb1 O6 C40 60.1(4) . .
O1 Tb1 O6 C40 179.4(3) 2_666 .
O1 Tb1 O6 C40 -110.7(3) . .
O2 Tb1 O6 C40 -136.2(3) . .
N1 Tb1 O6 C40 112.3(3) 2_666 .
Tb1 Tb1 O6 C40 -146.3(3) 2_666 .
C9 N1 C1 C2 0.3(6) . .
Tb1 N1 C1 C2 163.3(3) 2_666 .
N1 C1 C2 C3 -2.4(7) . .
C1 C2 C3 C4 1.4(7) . .
C2 C3 C4 C5 -179.5(4) . .
C2 C3 C4 C9 1.5(6) . .
C3 C4 C5 C6 -179.1(4) . .
C9 C4 C5 C6 -0.1(5) . .
C4 C5 C6 C7 1.2(6) . .
C5 C6 C7 C8 0.0(6) . .
Tb1 O1 C8 C7 154.8(3) 2_666 .
Tb1 O1 C8 C7 -20.5(5) . .
Tb1 O1 C8 C9 -25.2(4) 2_666 .
Tb1 O1 C8 C9 159.4(2) . .
C6 C7 C8 O1 177.6(3) . .
C6 C7 C8 C9 -2.4(5) . .
C1 N1 C9 C4 2.7(5) . .
Tb1 N1 C9 C4 -162.4(2) 2_666 .
C1 N1 C9 C8 -177.6(3) . .
Tb1 N1 C9 C8 17.2(4) 2_666 .
C3 C4 C9 N1 -3.7(5) . .
C5 C4 C9 N1 177.3(3) . .
C3 C4 C9 C8 176.7(3) . .
C5 C4 C9 C8 -2.3(5) . .
O1 C8 C9 N1 3.9(4) . .
C7 C8 C9 N1 -176.1(3) . .
O1 C8 C9 C4 -176.5(3) . .
C7 C8 C9 C4 3.5(5) . .
C15 C10 C11 C12 2.1(5) . .
C10 C11 C12 C13 -1.6(5) . .
C11 C12 C13 C14 -0.3(5) . .
C12 C13 C14 C15 1.7(5) . .
C13 C14 C15 C10 -1.2(5) . .
C13 C14 C15 C16 179.0(3) . .
C11 C10 C15 C14 -0.7(5) . .
C11 C10 C15 C16 179.2(3) . .
Tb1 O2 C16 C17 13.8(5) . .
Tb1 O2 C16 C15 -164.5(2) . .
C14 C15 C16 O2 -131.5(3) . .
C10 C15 C16 O2 48.6(4) . .
C14 C15 C16 C17 50.1(4) . .
C10 C15 C16 C17 -129.8(3) . .
O2 C16 C17 C18 4.9(5) . .
C15 C16 C17 C18 -176.9(3) . .
Tb1 O3 C18 C17 -31.0(5) . .
Tb1 O3 C18 C19 149.2(2) . .
C16 C17 C18 O3 3.0(5) . .
C16 C17 C18 C19 -177.2(3) . .
O3 C18 C19 C20 -161.3(4) . .
C17 C18 C19 C20 18.9(5) . .
O3 C18 C19 C24 14.9(5) . .
C17 C18 C19 C24 -164.9(3) . .
C24 C19 C20 C21 1.7(7) . .
C18 C19 C20 C21 177.9(4) . .
C19 C20 C21 C22 -0.2(8) . .
C20 C21 C22 C23 -0.5(8) . .
C21 C22 C23 C24 -0.4(7) . .
C20 C19 C24 C23 -2.5(6) . .
C18 C19 C24 C23 -178.9(4) . .
C22 C23 C24 C19 1.9(6) . .
C30 C25 C26 C27 -0.6(8) . .
C25 C26 C27 C28 -1.8(9) . .
C26 C27 C28 C29 3.1(11) . .
C27 C28 C29 C30 -2.2(11) . .
C26 C25 C30 C29 1.5(7) . .
C26 C25 C30 C31 -179.6(4) . .
C28 C29 C30 C25 -0.2(8) . .
C28 C29 C30 C31 -179.1(5) . .
Tb1 O4 C31 C32 27.0(5) . .
Tb1 O4 C31 C30 -156.3(2) . .
C25 C30 C31 O4 -19.3(5) . .
C29 C30 C31 O4 159.6(4) . .
C25 C30 C31 C32 157.5(4) . .
C29 C30 C31 C32 -23.6(6) . .
O4 C31 C32 C33 -2.8(6) . .
C30 C31 C32 C33 -179.3(3) . .
Tb1 O5 C33 C32 -7.4(6) . .
Tb1 O5 C33 C34 -177.4(3) . .
Tb1 O5 C33 C34' 164.1(5) . .
C31 C32 C33 O5 -7.1(6) . .
C31 C32 C33 C34 163.0(4) . .
C31 C32 C33 C34' -178.3(6) . .
O5 C33 C34 C35 -161.0(4) . .
C32 C33 C34 C35 28.2(5) . .
C34' C33 C34 C35 -77.3(16) . .
O5 C33 C34 C39 17.1(6) . .
C32 C33 C34 C39 -153.7(4) . .
C34' C33 C34 C39 100.8(17) . .
C39 C34 C35 C36 0.0 . .
C33 C34 C35 C36 178.1(6) . .
C34 C35 C36 C37 0.0 . .
C35 C36 C37 C38 0.0 . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 C34 0.0 . .
C35 C34 C39 C38 0.0 . .
C33 C34 C39 C38 -178.2(5) . .
O5 C33 C34' C35' 145.6(7) . .
C32 C33 C34' C35' -42.4(11) . .
C34 C33 C34' C35' 41.0(14) . .
O5 C33 C34' C39' -33.1(10) . .
C32 C33 C34' C39' 138.9(7) . .
C34 C33 C34' C39' -138(2) . .
C39' C34' C35' C36' 0.9(14) . .
C33 C34' C35' C36' -177.9(8) . .
C34' C35' C36' C37' -5.7(15) . .
C35' C36' C37' C38' 7.2(15) . .
C36' C37' C38' C39' -4.1(14) . .
C36' C37' C38' C38' -130.1(10) . 2_665
C37' C38' C39' C34' -0.8(13) . .
C38' C38' C39' C34' 131.6(9) 2_665 .
C35' C34' C39' C38' 2.3(13) . .
C33 C34' C39' C38' -179.0(7) . .
