#------------------------------------------------------------------------------
#$Date: 2021-11-23 10:34:50 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/09/4340924.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_4340924
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_formula_moiety         'C27 H37 N3 O8 Tb, 0.5(H2 O)'
_chemical_formula_sum            'C27 H38 N3 O8.5 Tb'
_chemical_formula_weight         699.54
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 114.947(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5929(7)
_cell_length_b                   14.5138(3)
_cell_length_c                   19.3570(6)
_cell_measurement_reflns_used    5961
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     7028.8(4)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21178
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         29.442
_diffrn_reflns_theta_min         2.923
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.983
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0608
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0191093
_refine_ls_shift/su_mean         0.0000941
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 18.6 -13.1 14.8 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0584
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0410
_reflns_limit_h_max              32
_reflns_limit_h_min              -37
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6445
_reflns_number_total             8397
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0358
_oxford_refine_ls_scale          1.0979(14)
_oxford_reflns_number_all        8381
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic500779y_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 4340923--4340927.cif.

2021-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H76 N6 O17 Tb2'
_cod_original_formula_weight         1399.08
_cod_original_formula_moiety         '2(C27 H37 N3 O8 Tb), H2 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4340924
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE O   (  13,X'S) H   (   1,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) H   ( 163,X'S) 
RIDE C   (  18,X'S) H   ( 182,X'S) H   ( 183,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 193,X'S) H   ( 192,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) H   ( 263,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 303,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 313,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 353,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) H   ( 363,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  40,X'S) H   ( 402,X'S) H   ( 401,X'S) H   ( 403,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.660686(6) 0.521302(11) 0.821870(9) 0.0365 1.0000 Uani . .
N2 N 0.67050(12) 0.7363(2) 0.88234(17) 0.0423 1.0000 Uani . .
N3 N 0.66868(15) 0.8658(2) 0.8245(2) 0.0572 1.0000 Uani . .
N4 N 0.72486(12) 0.6467(2) 0.79939(18) 0.0426 1.0000 Uani . .
O5 O 0.67904(12) 0.65224(18) 0.90522(15) 0.0473 1.0000 Uani . .
O6 O 0.67514(19) 0.9259(3) 0.7814(3) 0.0913 1.0000 Uani . .
O7 O 0.69052(13) 0.4718(2) 0.94889(17) 0.0548 1.0000 Uani . .
O8 O 0.74366(11) 0.4525(2) 0.85574(16) 0.0500 1.0000 Uani . .
O9 O 0.58000(11) 0.5229(2) 0.83357(19) 0.0517 1.0000 Uani . .
O10 O 0.63135(12) 0.36932(19) 0.80987(19) 0.0551 1.0000 Uani . .
O11 O 0.65287(14) 0.4753(2) 0.70266(16) 0.0547 1.0000 Uani . .
O12 O 0.60936(11) 0.63493(19) 0.73390(16) 0.0464 1.0000 Uani . .
O13 O 0.500000(10) 0.6743(4) 0.750000(10) 0.0969 1.0000 Uani S T
C14 C 0.64414(17) 0.8010(3) 0.9166(3) 0.0522 1.0000 Uani . .
C15 C 0.6870(3) 0.8209(6) 0.9977(3) 0.0989 1.0000 Uani . .
C16 C 0.5964(2) 0.7541(4) 0.9215(4) 0.0832 1.0000 Uani . .
C17 C 0.6317(2) 0.8828(3) 0.8618(3) 0.0671 1.0000 Uani . .
C18 C 0.5743(3) 0.8772(6) 0.7975(4) 0.1057 1.0000 Uani . .
C19 C 0.6409(5) 0.9786(4) 0.8967(7) 0.1322 1.0000 Uani . .
C20 C 0.68762(16) 0.7778(3) 0.8356(2) 0.0448 1.0000 Uani . .
C21 C 0.72408(15) 0.7382(3) 0.8062(2) 0.0430 1.0000 Uani . .
C22 C 0.75796(19) 0.7966(3) 0.7882(3) 0.0580 1.0000 Uani . .
C23 C 0.79381(19) 0.7586(4) 0.7646(3) 0.0655 1.0000 Uani . .
C24 C 0.79452(19) 0.6645(4) 0.7573(3) 0.0596 1.0000 Uani . .
C25 C 0.75953(16) 0.6115(3) 0.7742(2) 0.0498 1.0000 Uani . .
C26 C 0.7198(3) 0.3832(5) 1.0601(4) 0.0984 1.0000 Uani . .
C27 C 0.72274(18) 0.4113(3) 0.9871(2) 0.0549 1.0000 Uani . .
C28 C 0.7624(2) 0.3722(4) 0.9692(3) 0.0641 1.0000 Uani . .
C29 C 0.77265(16) 0.3991(3) 0.9080(2) 0.0515 1.0000 Uani . .
C30 C 0.8228(2) 0.3644(5) 0.9028(4) 0.0784 1.0000 Uani . .
C31 C 0.5112(2) 0.4977(4) 0.8733(4) 0.0801 1.0000 Uani . .
C32 C 0.55550(15) 0.4632(3) 0.8533(3) 0.0521 1.0000 Uani . .
C33 C 0.5665(2) 0.3696(4) 0.8586(3) 0.0661 1.0000 Uani . .
C34 C 0.60217(19) 0.3275(3) 0.8356(3) 0.0586 1.0000 Uani . .
C35 C 0.6082(3) 0.2241(4) 0.8396(5) 0.0934 1.0000 Uani . .
C36 C 0.6311(3) 0.4403(4) 0.5742(3) 0.0833 1.0000 Uani . .
C37 C 0.62999(19) 0.5041(3) 0.6358(3) 0.0544 1.0000 Uani . .
C38 C 0.60465(18) 0.5887(3) 0.6153(2) 0.0557 1.0000 Uani . .
C39 C 0.59572(14) 0.6489(3) 0.6635(2) 0.0489 1.0000 Uani . .
C40 C 0.5669(2) 0.7387(4) 0.6319(4) 0.0777 1.0000 Uani . .
H151 H 0.6695 0.8555 1.0236 0.1482 1.0000 Uiso R .
H153 H 0.7160 0.8559 0.9942 0.1482 1.0000 Uiso R .
H152 H 0.7005 0.7625 1.0235 0.1481 1.0000 Uiso R .
H162 H 0.5798 0.7967 0.9433 0.1262 1.0000 Uiso R .
H161 H 0.6094 0.7006 0.9536 0.1261 1.0000 Uiso R .
H163 H 0.5724 0.7375 0.8700 0.1260 1.0000 Uiso R .
H182 H 0.5490 0.8864 0.8203 0.1620 1.0000 Uiso R .
H183 H 0.5705 0.9247 0.7612 0.1623 1.0000 Uiso R .
H181 H 0.5688 0.8165 0.7735 0.1622 1.0000 Uiso R .
H191 H 0.6193 0.9864 0.9245 0.1990 1.0000 Uiso R .
H193 H 0.6783 0.9837 0.9316 0.1989 1.0000 Uiso R .
H192 H 0.6322 1.0244 0.8568 0.1991 1.0000 Uiso R .
H221 H 0.7555 0.8602 0.7918 0.0708 1.0000 Uiso R .
H231 H 0.8169 0.7958 0.7534 0.0781 1.0000 Uiso R .
H241 H 0.8178 0.6360 0.7396 0.0725 1.0000 Uiso R .
H251 H 0.7602 0.5475 0.7679 0.0602 1.0000 Uiso R .
H262 H 0.7445 0.3342 1.0843 0.1510 1.0000 Uiso R .
H261 H 0.7277 0.4352 1.0941 0.1509 1.0000 Uiso R .
H263 H 0.6842 0.3615 1.0495 0.1512 1.0000 Uiso R .
H281 H 0.7842 0.3264 1.0019 0.0783 1.0000 Uiso R .
H302 H 0.8529 0.3740 0.9509 0.1205 1.0000 Uiso R .
H303 H 0.8283 0.3968 0.8634 0.1205 1.0000 Uiso R .
H301 H 0.8187 0.2994 0.8918 0.1206 1.0000 Uiso R .
H313 H 0.5076 0.4573 0.9100 0.1233 1.0000 Uiso R .
H311 H 0.5195 0.5583 0.8955 0.1234 1.0000 Uiso R .
H312 H 0.4782 0.4993 0.8279 0.1233 1.0000 Uiso R .
H331 H 0.5483 0.3324 0.8788 0.0795 1.0000 Uiso R .
H351 H 0.5948 0.2006 0.8751 0.1414 1.0000 Uiso R .
H353 H 0.6453 0.2065 0.8552 0.1411 1.0000 Uiso R .
H352 H 0.5876 0.1983 0.7899 0.1411 1.0000 Uiso R .
H362 H 0.6268 0.4756 0.5297 0.1282 1.0000 Uiso R .
H361 H 0.6647 0.4083 0.5928 0.1283 1.0000 Uiso R .
H363 H 0.6024 0.3963 0.5602 0.1282 1.0000 Uiso R .
H381 H 0.5931 0.6068 0.5651 0.0686 1.0000 Uiso R .
H402 H 0.5577 0.7421 0.5781 0.1192 1.0000 Uiso R .
H401 H 0.5905 0.7896 0.6576 0.1191 1.0000 Uiso R .
H403 H 0.5347 0.7415 0.6404 0.1191 1.0000 Uiso R .
H1 H 0.5237 0.6299 0.7748 0.1136 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tb -0.1723 4.1537 25.8976 2.2426 18.2185 0.1961 14.3167 12.6648 2.9535 115.3620
3.5822 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N4 . Tb1 O5 66.95(9) yes
N4 . Tb1 O7 114.23(10) yes
O5 . Tb1 O7 70.03(10) yes
N4 . Tb1 O8 72.54(10) yes
O5 . Tb1 O8 104.27(10) yes
O7 . Tb1 O8 72.85(10) yes
N4 . Tb1 O9 136.67(10) yes
O5 . Tb1 O9 82.34(10) yes
O7 . Tb1 O9 80.15(11) yes
O8 . Tb1 O9 147.60(10) yes
N4 . Tb1 O10 147.90(10) yes
O5 . Tb1 O10 141.45(10) yes
O7 . Tb1 O10 76.60(12) yes
O8 . Tb1 O10 83.16(11) yes
O9 . Tb1 O10 73.30(10) yes
N4 . Tb1 O11 79.98(10) yes
O5 . Tb1 O11 142.99(10) yes
O7 . Tb1 O11 142.70(10) yes
O8 . Tb1 O11 79.89(11) yes
O9 . Tb1 O11 114.01(12) yes
N4 . Tb1 O12 69.39(9) yes
O5 . Tb1 O12 79.90(9) yes
O7 . Tb1 O12 143.63(10) yes
O8 . Tb1 O12 136.24(9) yes
O9 . Tb1 O12 75.92(10) yes
O10 . Tb1 O11 75.28(11) yes
O10 . Tb1 O12 120.78(11) yes
O11 . Tb1 O12 73.06(10) yes
O5 . N2 C14 119.6(3) yes
O5 . N2 C20 126.8(3) yes
C14 . N2 C20 113.2(3) yes
O6 . N3 C17 121.1(4) yes
O6 . N3 C20 126.6(4) yes
C17 . N3 C20 111.8(3) yes
Tb1 . N4 C21 128.0(2) yes
Tb1 . N4 C25 114.7(3) yes
C21 . N4 C25 117.2(3) yes
Tb1 . O5 N2 124.2(2) yes
Tb1 . O7 C27 133.1(3) yes
Tb1 . O8 C29 135.1(3) yes
Tb1 . O9 C32 133.1(3) yes
Tb1 . O10 C34 131.9(3) yes
Tb1 . O11 C37 136.7(3) yes
Tb1 . O12 C39 134.6(3) yes
H1 5_656 O13 H1 88.4 no
N2 . C14 C15 105.1(4) yes
N2 . C14 C16 109.9(4) yes
C15 . C14 C16 109.4(5) yes
N2 . C14 C17 100.9(3) yes
C15 . C14 C17 114.3(5) yes
C16 . C14 C17 116.3(4) yes
C14 . C15 H151 106.7 no
C14 . C15 H153 109.1 no
H151 . C15 H153 111.7 no
C14 . C15 H152 108.8 no
H151 . C15 H152 110.5 no
H153 . C15 H152 110.0 no
C14 . C16 H162 108.9 no
C14 . C16 H161 107.8 no
H162 . C16 H161 110.5 no
C14 . C16 H163 106.4 no
H162 . C16 H163 111.4 no
H161 . C16 H163 111.7 no
C14 . C17 N3 102.0(4) yes
C14 . C17 C18 111.7(5) yes
N3 . C17 C18 106.1(5) yes
C14 . C17 C19 117.1(6) yes
N3 . C17 C19 110.2(5) yes
C18 . C17 C19 109.1(7) yes
C17 . C18 H182 108.2 no
C17 . C18 H183 108.1 no
H182 . C18 H183 110.7 no
C17 . C18 H181 109.3 no
H182 . C18 H181 109.9 no
H183 . C18 H181 110.7 no
C17 . C19 H191 109.2 no
C17 . C19 H193 107.9 no
H191 . C19 H193 109.3 no
C17 . C19 H192 109.5 no
H191 . C19 H192 111.2 no
H193 . C19 H192 109.7 no
N3 . C20 N2 108.1(3) yes
N3 . C20 C21 125.9(3) yes
N2 . C20 C21 125.9(3) yes
C20 . C21 N4 118.0(3) yes
C20 . C21 C22 119.7(4) yes
N4 . C21 C22 122.3(4) yes
C21 . C22 C23 119.2(4) yes
C21 . C22 H221 120.1 no
C23 . C22 H221 120.7 no
C22 . C23 C24 118.6(4) yes
C22 . C23 H231 120.5 no
C24 . C23 H231 120.9 no
C23 . C24 C25 119.2(4) yes
C23 . C24 H241 121.1 no
C25 . C24 H241 119.7 no
C24 . C25 N4 123.5(4) yes
C24 . C25 H251 117.9 no
N4 . C25 H251 118.7 no
C27 . C26 H262 110.6 no
C27 . C26 H261 110.0 no
H262 . C26 H261 109.8 no
C27 . C26 H263 109.9 no
H262 . C26 H263 108.2 no
H261 . C26 H263 108.3 no
C26 . C27 O7 116.2(4) yes
C26 . C27 C28 118.7(4) yes
O7 . C27 C28 125.0(4) yes
C27 . C28 C29 124.1(4) yes
C27 . C28 H281 117.6 no
C29 . C28 H281 118.2 no
C28 . C29 O8 124.9(4) yes
C28 . C29 C30 119.0(4) yes
O8 . C29 C30 116.1(4) yes
C29 . C30 H302 109.3 no
C29 . C30 H303 110.2 no
H302 . C30 H303 109.6 no
C29 . C30 H301 108.3 no
H302 . C30 H301 109.2 no
H303 . C30 H301 110.2 no
C32 . C31 H313 109.6 no
C32 . C31 H311 110.5 no
H313 . C31 H311 108.0 no
C32 . C31 H312 109.2 no
H313 . C31 H312 109.8 no
H311 . C31 H312 109.9 no
C31 . C32 O9 116.6(4) yes
C31 . C32 C33 118.6(4) yes
O9 . C32 C33 124.8(4) yes
C32 . C33 C34 124.9(4) yes
C32 . C33 H331 117.4 no
C34 . C33 H331 117.7 no
C33 . C34 O10 124.9(4) yes
C33 . C34 C35 120.1(4) yes
O10 . C34 C35 115.0(4) yes
C34 . C35 H351 108.6 no
C34 . C35 H353 111.0 no
H351 . C35 H353 110.6 no
C34 . C35 H352 109.2 no
H351 . C35 H352 109.4 no
H353 . C35 H352 108.0 no
C37 . C36 H362 110.0 no
C37 . C36 H361 109.6 no
H362 . C36 H361 109.0 no
C37 . C36 H363 109.7 no
H362 . C36 H363 109.0 no
H361 . C36 H363 109.5 no
C36 . C37 O11 116.2(4) yes
C36 . C37 C38 119.3(4) yes
O11 . C37 C38 124.5(4) yes
C37 . C38 C39 125.6(4) yes
C37 . C38 H381 117.5 no
C39 . C38 H381 116.9 no
C38 . C39 O12 124.8(4) yes
C38 . C39 C40 119.1(4) yes
O12 . C39 C40 116.1(4) yes
C39 . C40 H402 109.5 no
C39 . C40 H401 108.7 no
H402 . C40 H401 109.2 no
C39 . C40 H403 109.2 no
H402 . C40 H403 109.9 no
H401 . C40 H403 110.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 N4 . 2.700(3) yes
Tb1 O5 . 2.405(3) yes
Tb1 O7 . 2.352(3) yes
Tb1 O8 . 2.324(3) yes
Tb1 O9 . 2.331(3) yes
Tb1 O10 . 2.327(3) yes
Tb1 O11 . 2.323(3) yes
Tb1 O12 . 2.364(3) yes
N2 O5 . 1.285(4) yes
N2 C14 . 1.502(5) yes
N2 C20 . 1.328(5) yes
N3 O6 . 1.270(5) yes
N3 C17 . 1.498(6) yes
N3 C20 . 1.363(5) yes
N4 C21 . 1.335(5) yes
N4 C25 . 1.344(5) yes
O7 C27 . 1.246(5) yes
O8 C29 . 1.258(5) yes
O9 C32 . 1.253(5) yes
O10 C34 . 1.266(5) yes
O11 C37 . 1.249(5) yes
O12 C39 . 1.268(5) yes
O13 H1 5_656 0.900 no
O13 H1 . 0.900 no
C14 C15 . 1.543(7) yes
C14 C16 . 1.520(7) yes
C14 C17 . 1.530(7) yes
C15 H151 . 0.971 no
C15 H153 . 0.974 no
C15 H152 . 0.975 no
C16 H162 . 0.966 no
C16 H161 . 0.964 no
C16 H163 . 0.966 no
C17 C18 . 1.549(9) yes
C17 C19 . 1.520(8) yes
C18 H182 . 0.980 no
C18 H183 . 0.958 no
C18 H181 . 0.977 no
C19 H191 . 0.964 no
C19 H193 . 0.969 no
C19 H192 . 0.969 no
C20 C21 . 1.467(6) yes
C21 C22 . 1.410(5) yes
C22 C23 . 1.368(7) yes
C22 H221 . 0.931 no
C23 C24 . 1.374(7) yes
C23 H231 . 0.928 no
C24 C25 . 1.377(6) yes
C24 H241 . 0.942 no
C25 H251 . 0.939 no
C26 C27 . 1.504(7) yes
C26 H262 . 0.958 no
C26 H261 . 0.964 no
C26 H263 . 0.968 no
C27 C28 . 1.400(6) yes
C28 C29 . 1.384(6) yes
C28 H281 . 0.941 no
C29 C30 . 1.515(6) yes
C30 H302 . 0.962 no
C30 H303 . 0.962 no
C30 H301 . 0.964 no
C31 C32 . 1.516(6) yes
C31 H313 . 0.956 no
C31 H311 . 0.964 no
C31 H312 . 0.963 no
C32 C33 . 1.387(7) yes
C33 C34 . 1.382(7) yes
C33 H331 . 0.928 no
C34 C35 . 1.508(7) yes
C35 H351 . 0.970 no
C35 H353 . 0.971 no
C35 H352 . 0.963 no
C36 C37 . 1.520(7) yes
C36 H362 . 0.964 no
C36 H361 . 0.962 no
C36 H363 . 0.964 no
C37 C38 . 1.385(7) yes
C38 C39 . 1.376(7) yes
C38 H381 . 0.924 no
C39 C40 . 1.515(6) yes
C40 H402 . 0.964 no
C40 H401 . 0.972 no
C40 H403 . 0.969 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 H163 O13 . 167.57 0.966 2.513 3.463(8) yes
C23 H231 O10 7_656 163.93 0.928 2.481 3.382(8) yes
O13 H1 O9 . 179.60 0.900 2.151 3.051(8) yes
