#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:42:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179512 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/09/4340926.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_4340926
loop_
_publ_author_name
'Lannes, Anthony'
'Intissar, Mourad'
'Suffren, Yan'
'Reber, Christian'
'Luneau, Dominique'
_publ_section_title
;
 Terbium(III) and yttrium(III) complexes with pyridine-substituted
 nitronyl nitroxide radical and different β-diketonate ligands. Crystal
 structures and magnetic and luminescence properties.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9548
_journal_page_last               9560
_journal_paper_doi               10.1021/ic500779y
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         '2(C27 H37 N3 O8 Tb), C6 H14, H2 O'
_chemical_formula_sum            'C60 H90 N6 O17 Tb2'
_chemical_formula_weight         1485.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 115.621(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.1941(6)
_cell_length_b                   14.3819(3)
_cell_length_c                   19.1278(4)
_cell_measurement_reflns_used    769
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      3.57
_cell_volume                     6745.4(3)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9023
_diffrn_reflns_theta_full        70.74
_diffrn_reflns_theta_max         70.74
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    10.737
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0399
_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)+(0.0663P)²+19.9904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                5625
_reflns_number_total             6415
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic500779y_si_004.cif
_cod_data_source_block           rebe34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340923--4340927.cif.
;
_cod_original_cell_volume        6745.4(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.660466(9) 0.019474(16) 0.820994(12) 0.02703(9) Uani 1 1 d . . .
O5 O 0.67887(12) 0.15101(18) 0.90633(15) 0.0330(6) Uani 1 1 d . . .
O6 O 0.67513(15) 0.4266(2) 0.7790(2) 0.0542(9) Uani 1 1 d . . .
O7 O 0.74348(11) -0.0543(2) 0.85417(16) 0.0337(6) Uani 1 1 d . . .
O8 O 0.69123(12) -0.0313(2) 0.94899(17) 0.0366(6) Uani 1 1 d . . .
O9 O 0.60854(11) 0.13531(19) 0.73351(16) 0.0326(6) Uani 1 1 d . . .
O10 O 0.65226(12) -0.02483(19) 0.69944(17) 0.0353(6) Uani 1 1 d . . .
O11 O 0.62829(12) -0.1324(2) 0.80547(18) 0.0380(6) Uani 1 1 d . . .
O12 O 0.57862(11) 0.02275(19) 0.83290(17) 0.0330(6) Uani 1 1 d . . .
N2 N 0.67005(13) 0.2356(2) 0.88273(19) 0.0315(7) Uani 1 1 d . . .
N3 N 0.66851(15) 0.3660(3) 0.8232(2) 0.0392(8) Uani 1 1 d . . .
N4 N 0.72634(13) 0.1438(2) 0.80025(18) 0.0306(7) Uani 1 1 d . . .
C14 C 0.64329(18) 0.3014(3) 0.9167(3) 0.0371(9) Uani 1 1 d . . .
C15 C 0.6873(2) 0.3226(5) 0.9992(3) 0.0670(16) Uani 1 1 d . . .
H15A H 0.6737 0.3702 1.0231 0.100 Uiso 1 1 calc R . .
H15B H 0.7203 0.3452 0.9964 0.100 Uiso 1 1 calc R . .
H15C H 0.6957 0.2658 1.0305 0.100 Uiso 1 1 calc R . .
C16 C 0.5951(2) 0.2563(4) 0.9224(3) 0.0527(12) Uani 1 1 d . . .
H16A H 0.6074 0.2023 0.9569 0.079 Uiso 1 1 calc R . .
H16B H 0.5687 0.2362 0.8708 0.079 Uiso 1 1 calc R . .
H16C H 0.5777 0.3012 0.9432 0.079 Uiso 1 1 calc R . .
C17 C 0.6313(2) 0.3851(3) 0.8612(3) 0.0483(12) Uani 1 1 d . . .
C18 C 0.6429(4) 0.4794(4) 0.8989(6) 0.100(3) Uani 1 1 d . . .
H18A H 0.6305 0.5277 0.8589 0.150 Uiso 1 1 calc R . .
H18B H 0.6823 0.4860 0.9309 0.150 Uiso 1 1 calc R . .
H18C H 0.6237 0.4859 0.9317 0.150 Uiso 1 1 calc R . .
C19 C 0.5727(3) 0.3806(5) 0.7957(4) 0.077(2) Uani 1 1 d . . .
H19A H 0.5466 0.3973 0.8164 0.116 Uiso 1 1 calc R . .
H19B H 0.5651 0.3173 0.7746 0.116 Uiso 1 1 calc R . .
H19C H 0.5692 0.4242 0.7544 0.116 Uiso 1 1 calc R . .
C20 C 0.68792(16) 0.2769(3) 0.8349(2) 0.0307(8) Uani 1 1 d . . .
C21 C 0.72552(16) 0.2369(3) 0.8067(2) 0.0316(8) Uani 1 1 d . . .
C22 C 0.76029(18) 0.2956(3) 0.7909(3) 0.0392(9) Uani 1 1 d . . .
H22 H 0.7581 0.3611 0.7952 0.047 Uiso 1 1 calc R . .
C23 C 0.79807(18) 0.2568(3) 0.7689(3) 0.0414(10) Uani 1 1 d . . .
H23 H 0.8228 0.2949 0.7587 0.050 Uiso 1 1 calc R . .
C24 C 0.79885(18) 0.1621(3) 0.7621(2) 0.0385(9) Uani 1 1 d . . .
H24 H 0.8242 0.1334 0.7470 0.046 Uiso 1 1 calc R . .
C25 C 0.76249(17) 0.1085(3) 0.7776(2) 0.0343(9) Uani 1 1 d . . .
H25 H 0.7633 0.0430 0.7717 0.041 Uiso 1 1 calc R . .
C26 C 0.8238(2) -0.1459(4) 0.9019(3) 0.0518(12) Uani 1 1 d . . .
H26A H 0.8347 -0.1025 0.8715 0.078 Uiso 1 1 calc R . .
H26B H 0.8160 -0.2069 0.8766 0.078 Uiso 1 1 calc R . .
H26C H 0.8535 -0.1518 0.9542 0.078 Uiso 1 1 calc R . .
C27 C 0.77341(17) -0.1096(3) 0.9071(3) 0.0376(9) Uani 1 1 d . . .
C28 C 0.7634(2) -0.1351(4) 0.9701(3) 0.0505(12) Uani 1 1 d . . .
H28 H 0.7844 -0.1843 1.0024 0.061 Uiso 1 1 calc R . .
C29 C 0.72438(19) -0.0928(3) 0.9888(3) 0.0414(10) Uani 1 1 d . . .
C30 C 0.7239(3) -0.1166(4) 1.0661(3) 0.0616(16) Uani 1 1 d . . .
H30A H 0.6876 -0.1390 1.0571 0.092 Uiso 1 1 calc R . .
H30B H 0.7329 -0.0610 1.0989 0.092 Uiso 1 1 calc R . .
H30C H 0.7510 -0.1652 1.0921 0.092 Uiso 1 1 calc R . .
C31 C 0.5662(2) 0.2440(3) 0.6318(3) 0.0457(11) Uani 1 1 d . . .
H31A H 0.5896 0.2954 0.6614 0.069 Uiso 1 1 calc R . .
H31B H 0.5320 0.2451 0.6373 0.069 Uiso 1 1 calc R . .
H31C H 0.5583 0.2506 0.5769 0.069 Uiso 1 1 calc R . .
C32 C 0.59516(15) 0.1528(3) 0.6621(2) 0.0340(9) Uani 1 1 d . . .
C33 C 0.60428(17) 0.0938(3) 0.6113(2) 0.0367(9) Uani 1 1 d . . .
H33 H 0.5924 0.1140 0.5592 0.044 Uiso 1 1 calc R . .
C34 C 0.62961(17) 0.0070(3) 0.6311(2) 0.0338(9) Uani 1 1 d . . .
C35 C 0.6304(2) -0.0552(4) 0.5680(3) 0.0483(11) Uani 1 1 d . . .
H35A H 0.6245 -0.0176 0.5223 0.072 Uiso 1 1 calc R . .
H35B H 0.6014 -0.1018 0.5541 0.072 Uiso 1 1 calc R . .
H35C H 0.6658 -0.0865 0.5866 0.072 Uiso 1 1 calc R . .
C36 C 0.6015(3) -0.2802(3) 0.8304(4) 0.0608(15) Uani 1 1 d . . .
H36A H 0.6395 -0.3001 0.8476 0.091 Uiso 1 1 calc R . .
H36B H 0.5796 -0.3026 0.7776 0.091 Uiso 1 1 calc R . .
H36C H 0.5872 -0.3059 0.8653 0.091 Uiso 1 1 calc R . .
C37 C 0.59915(19) -0.1754(3) 0.8317(3) 0.0406(10) Uani 1 1 d . . .
C38 C 0.56473(19) -0.1326(3) 0.8593(3) 0.0421(10) Uani 1 1 d . . .
H38 H 0.5476 -0.1708 0.8827 0.051 Uiso 1 1 calc R . .
C39 C 0.55402(16) -0.0373(3) 0.8545(2) 0.0325(8) Uani 1 1 d . . .
C40 C 0.50906(19) -0.0031(3) 0.8743(3) 0.0433(10) Uani 1 1 d . . .
H40A H 0.5172 0.0605 0.8945 0.065 Uiso 1 1 calc R . .
H40B H 0.5065 -0.0437 0.9137 0.065 Uiso 1 1 calc R . .
H40C H 0.4743 -0.0038 0.8276 0.065 Uiso 1 1 calc R . .
O13 O 0.5000 0.1756(4) 0.7500 0.0641(14) Uani 1 2 d S . .
H13 H 0.5238 0.1306 0.7747 0.096 Uiso 1 1 d . . .
C51 C 0.0493(19) 0.7893(18) 0.095(2) 0.167(5) Uiso 0.50 1 d PD A -1
H51A H 0.0769 0.7712 0.1465 0.251 Uiso 0.50 1 calc PR A -1
H51B H 0.0646 0.7835 0.0573 0.251 Uiso 0.50 1 calc PR A -1
H51C H 0.0175 0.7484 0.0799 0.251 Uiso 0.50 1 calc PR A -1
C52 C 0.0313(12) 0.8941(18) 0.0974(15) 0.167(5) Uiso 0.50 1 d PD A -1
H52A H -0.0042 0.8950 0.1002 0.201 Uiso 0.50 1 calc PR A -1
H52B H 0.0586 0.9250 0.1445 0.201 Uiso 0.50 1 calc PR A -1
C53 C 0.0262(14) 0.949(2) 0.024(2) 0.167(5) Uiso 0.50 1 d PD A -1
H53A H 0.0633 0.9697 0.0334 0.201 Uiso 0.50 1 calc PR A -1
H53B H 0.0141 0.9043 -0.0197 0.201 Uiso 0.50 1 calc PR A -1
C54 C -0.0117(15) 1.034(2) -0.003(2) 0.167(5) Uiso 0.50 1 d PD A -1
H54A H -0.0049 1.0744 0.0420 0.201 Uiso 0.50 1 calc PR A -1
H54B H -0.0501 1.0129 -0.0244 0.201 Uiso 0.50 1 calc PR A -1
C55 C -0.0040(11) 1.0935(19) -0.0667(17) 0.167(5) Uiso 0.50 1 d PD A -1
H55A H -0.0130 1.0552 -0.1137 0.201 Uiso 0.50 1 calc PR A -1
H55B H 0.0346 1.1131 -0.0470 0.201 Uiso 0.50 1 calc PR A -1
C56 C -0.0420(18) 1.182(2) -0.088(2) 0.167(5) Uiso 0.50 1 d PD A -1
H56A H -0.0301 1.2266 -0.1169 0.251 Uiso 0.50 1 calc PR A -1
H56B H -0.0396 1.2118 -0.0407 0.251 Uiso 0.50 1 calc PR A -1
H56C H -0.0798 1.1639 -0.1206 0.251 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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_publ_flag
O7 TB1 O11 82.70(10) y
O7 TB1 O10 79.02(10) y
O11 TB1 O10 75.33(10) y
O7 TB1 O12 146.98(10) y
O11 TB1 O12 73.10(10) y
O10 TB1 O12 114.82(10) y
O7 TB1 O8 72.86(10) y
O11 TB1 O8 77.56(11) y
O10 TB1 O8 142.94(10) y
O12 TB1 O8 80.12(10) y
O7 TB1 O9 137.11(9) y
O11 TB1 O9 119.88(10) y
O10 TB1 O9 73.40(10) y
O12 TB1 O9 75.55(9) y
O8 TB1 O9 143.15(10) y
O7 TB1 O5 106.36(10) y
O11 TB1 O5 141.46(10) y
O10 TB1 O5 142.69(9) y
O12 TB1 O5 81.10(10) y
O8 TB1 O5 70.08(10) y
O9 TB1 O5 79.07(9) y
O7 TB1 N4 73.26(10) y
O11 TB1 N4 147.91(10) y
O10 TB1 N4 79.40(10) y
O12 TB1 N4 136.72(10) y
O8 TB1 N4 113.85(10) y
O9 TB1 N4 69.88(10) y
O5 TB1 N4 67.64(9) y
N2 O5 TB1 123.7(2) y
C27 O7 TB1 135.9(3) y
C29 O8 TB1 133.8(3) y
C32 O9 TB1 134.9(3) y
C34 O10 TB1 136.6(3) y
C37 O11 TB1 132.3(3) y
C39 O12 TB1 132.8(3) y
O5 N2 C20 126.2(3) y
O5 N2 C14 119.8(3) y
C20 N2 C14 113.6(3) y
O6 N3 C20 126.4(4) y
O6 N3 C17 120.7(4) y
C20 N3 C17 112.6(3) y
C25 N4 C21 116.8(3) y
C25 N4 TB1 115.4(3) y
C21 N4 TB1 127.7(3) y
N2 C14 C16 111.0(4) y
N2 C14 C15 105.1(4) y
C16 C14 C15 108.9(4) y
N2 C14 C17 101.1(3) y
C16 C14 C17 116.9(4) y
C15 C14 C17 112.9(4) y
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C14 C16 H16A 109.5 ?
C14 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C14 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C18 C17 N3 110.5(5) y
C18 C17 C14 115.8(5) y
N3 C17 C14 101.7(3) y
C18 C17 C19 110.9(6) y
N3 C17 C19 105.9(4) y
C14 C17 C19 111.3(4) y
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 ?
C17 C19 H19A 109.5 ?
C17 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C17 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
N2 C20 N3 107.4(3) y
N2 C20 C21 126.3(4) y
N3 C20 C21 126.1(4) y
N4 C21 C22 122.9(4) y
N4 C21 C20 117.8(3) y
C22 C21 C20 119.3(4) y
C23 C22 C21 118.9(4) y
C23 C22 H22 120.5 ?
C21 C22 H22 120.5 ?
C24 C23 C22 118.2(4) y
C24 C23 H23 120.9 ?
C22 C23 H23 120.9 ?
C23 C24 C25 119.6(4) y
C23 C24 H24 120.2 ?
C25 C24 H24 120.2 ?
N4 C25 C24 123.6(4) y
N4 C25 H25 118.2 ?
C24 C25 H25 118.2 ?
C27 C26 H26A 109.5 ?
C27 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C27 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
O7 C27 C28 123.8(4) y
O7 C27 C26 116.9(4) y
C28 C27 C26 119.2(4) y
C29 C28 C27 124.1(4) y
C29 C28 H28 118.0 ?
C27 C28 H28 118.0 ?
O8 C29 C28 125.3(4) y
O8 C29 C30 116.2(4) y
C28 C29 C30 118.4(4) y
C29 C30 H30A 109.5 ?
C29 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C29 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C32 C31 H31A 109.5 ?
C32 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
C32 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
O9 C32 C33 124.9(4) y
O9 C32 C31 116.2(4) y
C33 C32 C31 118.8(4) y
C32 C33 C34 124.9(4) y
C32 C33 H33 117.6 ?
C34 C33 H33 117.6 ?
O10 C34 C33 124.5(4) y
O10 C34 C35 116.3(4) y
C33 C34 C35 119.2(4) y
C34 C35 H35A 109.5 ?
C34 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
C34 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
C37 C36 H36A 109.5 ?
C37 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C37 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
O11 C37 C38 124.7(4) y
O11 C37 C36 116.3(4) y
C38 C37 C36 119.1(4) y
C39 C38 C37 124.2(4) y
C39 C38 H38 117.9 ?
C37 C38 H38 117.9 ?
O12 C39 C38 124.4(4) y
O12 C39 C40 117.3(4) y
C38 C39 C40 118.2(4) y
C39 C40 H40A 109.5 ?
C39 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C39 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
C52 C51 H51A 109.5 ?
C52 C51 H51B 109.5 ?
H51A C51 H51B 109.5 ?
C52 C51 H51C 109.5 ?
H51A C51 H51C 109.5 ?
H51B C51 H51C 109.5 ?
C53 C52 C51 111.2(16) y
C53 C52 H52A 109.4 ?
C51 C52 H52A 109.4 ?
C53 C52 H52B 109.4 ?
C51 C52 H52B 109.4 ?
H52A C52 H52B 108.0 ?
C54 C53 C52 119.4(17) y
C54 C53 H53A 107.5 ?
C52 C53 H53A 107.5 ?
C54 C53 H53B 107.5 ?
C52 C53 H53B 107.5 ?
H53A C53 H53B 107.0 ?
C53 C54 C55 113.5(16) y
C53 C54 H54A 108.9 ?
C55 C54 H54A 108.9 ?
C53 C54 H54B 108.9 ?
C55 C54 H54B 108.9 ?
H54A C54 H54B 107.7 ?
C54 C55 C56 110.4(15) y
C54 C55 H55A 109.6 ?
C56 C55 H55A 109.6 ?
C54 C55 H55B 109.6 ?
C56 C55 H55B 109.6 ?
H55A C55 H55B 108.1 ?
C55 C56 H56A 109.5 ?
C55 C56 H56B 109.5 ?
H56A C56 H56B 109.5 ?
C55 C56 H56C 109.5 ?
H56A C56 H56C 109.5 ?
H56B C56 H56C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O7 2.321(3) y
Tb1 O11 2.324(3) y
Tb1 O10 2.327(3) y
Tb1 O12 2.334(3) y
Tb1 O8 2.336(3) y
Tb1 O9 2.351(3) y
Tb1 O5 2.406(3) y
Tb1 N4 2.679(3) y
O5 N2 1.283(4) y
O6 N3 1.280(5) y
O7 C27 1.267(5) y
O8 C29 1.257(5) y
O9 C32 1.277(5) y
O10 C34 1.265(5) y
O11 C37 1.267(5) y
O12 C39 1.266(5) y
N2 C20 1.345(5) y
N2 C14 1.503(5) y
N3 C20 1.367(5) y
N3 C17 1.506(6) y
N4 C25 1.334(5) y
N4 C21 1.346(5) y
C14 C16 1.509(6) y
C14 C15 1.543(7) y
C14 C17 1.543(6) y
C15 H15a 0.9800 ?
C15 H15b 0.9800 ?
C15 H15c 0.9800 ?
C16 H16a 0.9800 ?
C16 H16b 0.9800 ?
C16 H16c 0.9800 ?
C17 C18 1.504(8) y
C17 C19 1.545(8) y
C18 H18a 0.9800 ?
C18 H18b 0.9800 ?
C18 H18c 0.9800 ?
C19 H19a 0.9800 ?
C19 H19b 0.9800 ?
C19 H19c 0.9800 ?
C20 C21 1.465(5) y
C21 C22 1.394(6) y
C22 C23 1.386(6) y
C22 H22 0.9500 ?
C23 C24 1.368(7) y
C23 H23 0.9500 ?
C24 C25 1.383(6) y
C24 H24 0.9500 ?
C25 H25 0.9500 ?
C26 C27 1.510(6) y
C26 H26a 0.9800 ?
C26 H26b 0.9800 ?
C26 H26c 0.9800 ?
C27 C28 1.396(6) y
C28 C29 1.396(6) y
C28 H28 0.9500 ?
C29 C30 1.524(6) y
C30 H30a 0.9800 ?
C30 H30b 0.9800 ?
C30 H30c 0.9800 ?
C31 C32 1.510(6) y
C31 H31a 0.9800 ?
C31 H31b 0.9800 ?
C31 H31c 0.9800 ?
C32 C33 1.391(6) y
C33 C34 1.397(6) y
C33 H33 0.9500 ?
C34 C35 1.510(6) y
C35 H35a 0.9800 ?
C35 H35b 0.9800 ?
C35 H35c 0.9800 ?
C36 C37 1.509(6) y
C36 H36a 0.9800 ?
C36 H36b 0.9800 ?
C36 H36c 0.9800 ?
C37 C38 1.401(6) y
C38 C39 1.396(6) y
C38 H38 0.9500 ?
C39 C40 1.510(6) y
C40 H40a 0.9800 ?
C40 H40b 0.9800 ?
C40 H40c 0.9800 ?
O13 H13 0.8924 ?
C51 C52 1.591(10) y
C51 H51a 0.9800 ?
C51 H51b 0.9800 ?
C51 H51c 0.9800 ?
C52 C53 1.563(10) y
C52 H52a 0.9900 ?
C52 H52b 0.9900 ?
C53 C54 1.543(9) y
C53 H53a 0.9900 ?
C53 H53b 0.9900 ?
C54 C55 1.570(10) y
C54 H54a 0.9900 ?
C54 H54b 0.9900 ?
C55 C56 1.583(10) y
C55 H55a 0.9900 ?
C55 H55b 0.9900 ?
C56 H56a 0.9800 ?
C56 H56b 0.9800 ?
C56 H56c 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_publ_flag
O13 H13 O12 0.89 2.11 2.997(5) 178.8 y
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_publ_flag
O7 TB1 O5 N2 118.8(3) y
O11 TB1 O5 N2 -142.2(3) y
O10 TB1 O5 N2 25.5(4) y
O12 TB1 O5 N2 -94.2(3) y
O8 TB1 O5 N2 -176.8(3) y
O9 TB1 O5 N2 -17.3(3) y
N4 TB1 O5 N2 55.3(3) y
O11 TB1 O7 C27 -62.4(4) y
O10 TB1 O7 C27 -138.8(4) y
O12 TB1 O7 C27 -19.7(5) y
O8 TB1 O7 C27 16.8(4) y
O9 TB1 O7 C27 170.8(4) y
O5 TB1 O7 C27 79.3(4) y
N4 TB1 O7 C27 139.1(4) y
O7 TB1 O8 C29 -21.6(4) y
O11 TB1 O8 C29 64.5(4) y
O10 TB1 O8 C29 20.8(5) y
O12 TB1 O8 C29 139.2(4) y
O9 TB1 O8 C29 -171.7(4) y
O5 TB1 O8 C29 -136.7(4) y
N4 TB1 O8 C29 -83.8(4) y
O7 TB1 O9 C32 44.9(4) y
O11 TB1 O9 C32 -68.9(4) y
O10 TB1 O9 C32 -7.3(3) y
O12 TB1 O9 C32 -129.3(4) y
O8 TB1 O9 C32 -179.5(3) y
O5 TB1 O9 C32 147.2(4) y
N4 TB1 O9 C32 77.2(4) y
O7 TB1 O10 C34 -147.3(4) y
O11 TB1 O10 C34 127.4(4) y
O12 TB1 O10 C34 64.3(4) y
O8 TB1 O10 C34 171.7(3) y
O9 TB1 O10 C34 -0.6(4) y
O5 TB1 O10 C34 -44.7(5) y
N4 TB1 O10 C34 -72.5(4) y
O7 TB1 O11 C37 128.4(4) y
O10 TB1 O11 C37 -151.1(4) y
O12 TB1 O11 C37 -28.9(4) y
O8 TB1 O11 C37 54.4(4) y
O9 TB1 O11 C37 -90.5(4) y
O5 TB1 O11 C37 21.2(5) y
N4 TB1 O11 C37 169.7(3) y
O7 TB1 O12 C39 -17.4(5) y
O11 TB1 O12 C39 27.2(4) y
O10 TB1 O12 C39 91.6(4) y
O8 TB1 O12 C39 -52.7(4) y
O9 TB1 O12 C39 155.3(4) y
O5 TB1 O12 C39 -123.8(4) y
N4 TB1 O12 C39 -167.1(3) y
TB1 O5 N2 C20 -52.3(5) y
TB1 O5 N2 C14 135.6(3) y
O7 TB1 N4 C25 32.7(3) y
O11 TB1 N4 C25 -10.4(4) y
O10 TB1 N4 C25 -48.9(3) y
O12 TB1 N4 C25 -164.0(3) y
O8 TB1 N4 C25 94.7(3) y
O9 TB1 N4 C25 -124.9(3) y
O5 TB1 N4 C25 149.0(3) y
O7 TB1 N4 C21 -150.4(3) y
O11 TB1 N4 C21 166.4(3) y
O10 TB1 N4 C21 128.0(3) y
O12 TB1 N4 C21 12.9(4) y
O8 TB1 N4 C21 -88.4(3) y
O9 TB1 N4 C21 51.9(3) y
O5 TB1 N4 C21 -34.2(3) y
O5 N2 C14 C16 -44.7(5) y
C20 N2 C14 C16 142.2(4) y
O5 N2 C14 C15 72.9(5) y
C20 N2 C14 C15 -100.2(5) y
O5 N2 C14 C17 -169.5(4) y
C20 N2 C14 C17 17.5(5) y
O6 N3 C17 C18 -48.2(7) y
C20 N3 C17 C18 138.2(6) y
O6 N3 C17 C14 -171.7(4) y
C20 N3 C17 C14 14.8(5) y
O6 N3 C17 C19 72.0(6) y
C20 N3 C17 C19 -101.6(5) y
N2 C14 C17 C18 -137.4(5) y
C16 C14 C17 C18 101.9(6) y
C15 C14 C17 C18 -25.6(7) y
N2 C14 C17 N3 -17.6(4) y
C16 C14 C17 N3 -138.3(4) y
C15 C14 C17 N3 94.1(4) y
N2 C14 C17 C19 94.7(5) y
C16 C14 C17 C19 -25.9(6) y
C15 C14 C17 C19 -153.5(5) y
O5 N2 C20 N3 178.6(4) y
C14 N2 C20 N3 -8.9(5) y
O5 N2 C20 C21 -6.8(6) y
C14 N2 C20 C21 165.7(4) y
O6 N3 C20 N2 -177.5(4) y
C17 N3 C20 N2 -4.4(5) y
O6 N3 C20 C21 7.9(7) y
C17 N3 C20 C21 -179.0(4) y
C25 N4 C21 C22 -0.1(6) y
TB1 N4 C21 C22 -176.8(3) y
C25 N4 C21 C20 -177.2(3) y
TB1 N4 C21 C20 6.0(5) y
N2 C20 C21 N4 28.2(6) y
N3 C20 C21 N4 -158.2(4) y
N2 C20 C21 C22 -149.1(4) y
N3 C20 C21 C22 24.6(6) y
N4 C21 C22 C23 -1.1(7) y
C20 C21 C22 C23 176.0(4) y
C21 C22 C23 C24 1.2(7) y
C22 C23 C24 C25 -0.2(7) y
C21 N4 C25 C24 1.2(6) y
TB1 N4 C25 C24 178.3(3) y
C23 C24 C25 N4 -1.0(7) y
TB1 O7 C27 C28 -7.0(7) y
TB1 O7 C27 C26 175.6(3) y
O7 C27 C28 C29 -10.0(9) y
C26 C27 C28 C29 167.4(5) y
TB1 O8 C29 C28 16.9(8) y
TB1 O8 C29 C30 -167.8(4) y
C27 C28 C29 O8 4.9(9) y
C27 C28 C29 C30 -170.3(5) y
TB1 O9 C32 C33 8.9(6) y
TB1 O9 C32 C31 -172.5(3) y
O9 C32 C33 C34 -0.3(7) y
C31 C32 C33 C34 -178.9(4) y
TB1 O10 C34 C33 6.8(7) y
TB1 O10 C34 C35 -172.8(3) y
C32 C33 C34 O10 -7.4(7) y
C32 C33 C34 C35 172.2(4) y
TB1 O11 C37 C38 20.7(7) y
TB1 O11 C37 C36 -160.9(4) y
O11 C37 C38 C39 6.5(8) y
C36 C37 C38 C39 -171.9(5) y
TB1 O12 C39 C38 -17.1(6) y
TB1 O12 C39 C40 164.7(3) y
C37 C38 C39 O12 -8.3(8) y
C37 C38 C39 C40 169.9(5) y
C51 C52 C53 C54 155(3) y
C52 C53 C54 C55 168(4) y
C53 C54 C55 C56 -177(3) y
