#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007536.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_7007536
loop_
_publ_author_name
'de Bettencourt-Dias, Ana'
'Viswanathan, Subha'
_publ_section_title
;
 Nitro-functionalization and luminescence quantum yield of Eu(III) and
 Tb(III) benzoic acid complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4093
_journal_page_last               4103
_journal_paper_doi               10.1039/b606970c
_journal_year                    2006
_chemical_formula_sum            'C42 H34 N6 O29 Tb2'
_chemical_formula_weight         1404.59
_chemical_name_common            'Terbium 4-Nitrobenzoate'
_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
_cell_angle_alpha                75.37(3)
_cell_angle_beta                 81.32(3)
_cell_angle_gamma                78.15(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2692(19)
_cell_length_b                   15.369(3)
_cell_length_c                   18.353(4)
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      28.2815
_cell_measurement_theta_min      2.446
_cell_volume                     2462.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX CCD detector'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25707
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0309
_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)+(0.0334P)²+3.7647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                10487
_reflns_number_total             11802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606970c.txt
_cod_data_source_block           pbar1-jan0806a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2462.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007536
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
C1 C 0.8316(3) 0.6066(2) 0.18398(18) 0.0139(6) Uani 1 1 d . . .
C2 C 0.8334(4) 0.5527(2) 0.12596(19) 0.0147(6) Uani 1 1 d . . .
C3 C 0.7267(4) 0.5799(2) 0.07489(19) 0.0185(7) Uani 1 1 d . . .
H3 H 0.6601 0.6361 0.0730 0.022 Uiso 1 1 calc R . .
C4 C 0.7171(4) 0.5252(2) 0.0268(2) 0.0205(7) Uani 1 1 d . . .
H4 H 0.6433 0.5422 -0.0074 0.025 Uiso 1 1 calc R . .
C5 C 0.8191(4) 0.4446(2) 0.03028(19) 0.0183(7) Uani 1 1 d . . .
C6 C 0.9300(4) 0.4177(2) 0.0778(2) 0.0185(7) Uani 1 1 d . . .
H6 H 1.0003 0.3632 0.0773 0.022 Uiso 1 1 calc R . .
C7 C 0.9356(4) 0.4726(2) 0.12629(19) 0.0169(6) Uani 1 1 d . . .
H7 H 1.0101 0.4554 0.1601 0.020 Uiso 1 1 calc R . .
C8 C 1.0307(4) 0.5427(2) 0.38063(18) 0.0134(6) Uani 1 1 d . . .
C9 C 1.1059(4) 0.4450(2) 0.3862(2) 0.0157(6) Uani 1 1 d . . .
C10 C 1.0502(4) 0.3742(2) 0.4381(2) 0.0218(7) Uani 1 1 d . . .
H10 H 0.9691 0.3873 0.4743 0.026 Uiso 1 1 calc R . .
C11 C 1.1124(5) 0.2840(2) 0.4373(2) 0.0265(8) Uani 1 1 d . . .
H11 H 1.0751 0.2350 0.4728 0.032 Uiso 1 1 calc R . .
C12 C 1.2298(4) 0.2677(2) 0.3836(2) 0.0224(7) Uani 1 1 d . . .
C13 C 1.2872(4) 0.3364(3) 0.3323(3) 0.0359(11) Uani 1 1 d . . .
H13 H 1.3684 0.3231 0.2962 0.043 Uiso 1 1 calc R . .
C14 C 1.2246(4) 0.4264(3) 0.3338(3) 0.0327(10) Uani 1 1 d . . .
H14 H 1.2637 0.4752 0.2988 0.039 Uiso 1 1 calc R . .
C15 C 1.5604(4) 0.5464(2) 0.30902(18) 0.0131(6) Uani 1 1 d . . .
C16 C 1.6254(3) 0.4583(2) 0.28590(19) 0.0139(6) Uani 1 1 d . . .
C17 C 1.5685(4) 0.4364(2) 0.22759(19) 0.0164(6) Uani 1 1 d . . .
H17 H 1.4855 0.4754 0.2052 0.020 Uiso 1 1 calc R . .
C18 C 1.6323(4) 0.3583(2) 0.2024(2) 0.0215(7) Uani 1 1 d . . .
H18 H 1.5964 0.3439 0.1618 0.026 Uiso 1 1 calc R . .
C19 C 1.7500(4) 0.3020(2) 0.2381(2) 0.0240(8) Uani 1 1 d . . .
C20 C 1.8082(4) 0.3207(2) 0.2963(2) 0.0238(8) Uani 1 1 d . . .
H20 H 1.8885 0.2798 0.3198 0.029 Uiso 1 1 calc R . .
C21 C 1.7463(4) 0.4009(2) 0.3196(2) 0.0202(7) Uani 1 1 d . . .
H21 H 1.7863 0.4166 0.3583 0.024 Uiso 1 1 calc R . .
C22 C 0.9586(4) 0.8332(2) 0.36769(18) 0.0141(6) Uani 1 1 d . . .
C23 C 0.8901(4) 0.9227(2) 0.38827(19) 0.0162(6) Uani 1 1 d . . .
C24 C 0.9779(4) 0.9800(2) 0.3996(2) 0.0218(7) Uani 1 1 d . . .
H24 H 1.0827 0.9652 0.3905 0.026 Uiso 1 1 calc R . .
C25 C 0.9137(5) 1.0585(2) 0.4242(2) 0.0265(8) Uani 1 1 d . . .
H25 H 0.9729 1.0980 0.4326 0.032 Uiso 1 1 calc R . .
C26 C 0.7598(5) 1.0780(3) 0.4361(2) 0.0284(9) Uani 1 1 d . . .
C27 C 0.6693(5) 1.0239(3) 0.4223(2) 0.0305(9) Uani 1 1 d . . .
H27 H 0.5644 1.0400 0.4293 0.037 Uiso 1 1 calc R . .
C28 C 0.7363(4) 0.9461(3) 0.3980(2) 0.0233(8) Uani 1 1 d . . .
H28 H 0.6769 0.9078 0.3878 0.028 Uiso 1 1 calc R . .
C29 C 1.0297(3) 0.8285(2) 0.18170(18) 0.0141(6) Uani 1 1 d . . .
C30 C 0.9355(3) 0.8964(2) 0.12651(18) 0.0138(6) Uani 1 1 d . . .
C31 C 0.9494(4) 0.9880(2) 0.10937(19) 0.0185(7) Uani 1 1 d . . .
H31 H 1.0203 1.0069 0.1317 0.022 Uiso 1 1 calc R . .
C32 C 0.8595(4) 1.0519(2) 0.0596(2) 0.0225(8) Uani 1 1 d . . .
H32 H 0.8649 1.1150 0.0489 0.027 Uiso 1 1 calc R . .
C33 C 0.7619(4) 1.0207(3) 0.0262(2) 0.0253(8) Uani 1 1 d . . .
C34 C 0.7499(4) 0.9298(3) 0.0403(2) 0.0268(8) Uani 1 1 d . . .
H34 H 0.6847 0.9105 0.0148 0.032 Uiso 1 1 calc R . .
C35 C 0.8350(4) 0.8672(3) 0.0925(2) 0.0211(7) Uani 1 1 d . . .
H35 H 0.8251 0.8047 0.1050 0.025 Uiso 1 1 calc R . .
C36 C 0.5080(4) 0.8537(2) 0.26666(18) 0.0135(6) Uani 1 1 d . . .
C37 C 0.4543(4) 0.9541(2) 0.23695(18) 0.0146(6) Uani 1 1 d . . .
C38 C 0.5555(4) 1.0119(2) 0.2045(2) 0.0189(7) Uani 1 1 d . . .
H38 H 0.6587 0.9882 0.2021 0.023 Uiso 1 1 calc R . .
C39 C 0.5066(4) 1.1037(2) 0.1756(2) 0.0234(8) Uani 1 1 d . . .
H39 H 0.5745 1.1435 0.1518 0.028 Uiso 1 1 calc R . .
C40 C 0.3552(4) 1.1358(2) 0.1826(2) 0.0268(8) Uani 1 1 d . . .
C41 C 0.2514(4) 1.0804(3) 0.2149(3) 0.0287(9) Uani 1 1 d . . .
H41 H 0.1484 1.1048 0.2187 0.034 Uiso 1 1 calc R . .
C42 C 0.3029(4) 0.9880(2) 0.2415(2) 0.0213(7) Uani 1 1 d . . .
H42 H 0.2346 0.9478 0.2630 0.026 Uiso 1 1 calc R . .
N1 N 0.8064(4) 0.3848(2) -0.01871(17) 0.0241(7) Uani 1 1 d . . .
N2 N 1.2945(4) 0.1722(2) 0.38061(19) 0.0274(7) Uani 1 1 d . . .
N3 N 1.8196(4) 0.2193(2) 0.2098(2) 0.0312(8) Uani 1 1 d . . .
N4 N 0.6905(5) 1.1577(3) 0.4678(2) 0.0418(10) Uani 1 1 d . . .
N5 N 0.6644(4) 1.0869(3) -0.0262(2) 0.0361(9) Uani 1 1 d . . .
N6 N 0.3022(4) 1.2347(2) 0.1558(3) 0.0403(10) Uani 1 1 d . . .
O1 O 0.7301(2) 0.67491(16) 0.18731(14) 0.0165(5) Uani 1 1 d . . .
O2 O 0.9280(2) 0.58088(15) 0.23046(13) 0.0149(5) Uani 1 1 d . . .
O3 O 0.6889(3) 0.3969(2) -0.04635(17) 0.0343(7) Uani 1 1 d . . .
O4 O 0.9130(3) 0.32621(19) -0.03051(17) 0.0311(6) Uani 1 1 d . . .
O5 O 0.8969(3) 0.55779(15) 0.40677(13) 0.0166(5) Uani 1 1 d . . .
O6 O 1.0978(3) 0.60646(15) 0.34519(14) 0.0177(5) Uani 1 1 d . . .
O7 O 1.2359(4) 0.11112(19) 0.42117(19) 0.0436(8) Uani 1 1 d . . .
O8 O 1.4058(3) 0.1602(2) 0.3361(2) 0.0385(7) Uani 1 1 d . . .
O9 O 1.4283(3) 0.57888(16) 0.29793(14) 0.0177(5) Uani 1 1 d . . .
O10 O 1.6414(3) 0.58221(17) 0.33750(15) 0.0205(5) Uani 1 1 d . . .
O11 O 1.8028(4) 0.2189(2) 0.1455(2) 0.0413(8) Uani 1 1 d . . .
O12 O 1.8907(4) 0.1571(2) 0.2525(2) 0.0508(10) Uani 1 1 d . . .
O13 O 0.8732(3) 0.77636(16) 0.37720(13) 0.0165(5) Uani 1 1 d . . .
O14 O 1.0933(2) 0.82067(16) 0.34382(14) 0.0169(5) Uani 1 1 d . . .
O15 O 0.5543(4) 1.1726(3) 0.4807(2) 0.0608(11) Uani 1 1 d . . .
O16 O 0.7725(5) 1.2042(2) 0.48019(19) 0.0483(9) Uani 1 1 d . . .
O17 O 0.9758(2) 0.76319(15) 0.22678(13) 0.0137(4) Uani 1 1 d . . .
O18 O 1.1614(2) 0.83738(16) 0.18174(13) 0.0170(5) Uani 1 1 d . . .
O19 O 0.6011(3) 1.0587(3) -0.06712(18) 0.0487(10) Uani 1 1 d . . .
O20 O 0.6520(4) 1.1678(2) -0.02536(18) 0.0524(10) Uani 1 1 d . . .
O21 O 0.4132(3) 0.80249(16) 0.29055(14) 0.0182(5) Uani 1 1 d . . .
O22 O 0.6460(2) 0.82628(15) 0.26712(14) 0.0161(5) Uani 1 1 d . . .
O23 O 0.1705(4) 1.2640(2) 0.1724(3) 0.0697(14) Uani 1 1 d . . .
O24 O 0.3905(4) 1.2827(2) 0.1210(2) 0.0524(10) Uani 1 1 d . . .
O25 O 0.6144(2) 0.70198(16) 0.42176(14) 0.0170(5) Uani 1 1 d . . .
O26 O 1.2108(3) 0.62252(17) 0.19596(14) 0.0190(5) Uani 1 1 d . . .
O27 O 1.3121(3) 0.67640(16) 0.41368(13) 0.0174(5) Uani 1 1 d . . .
O28 O 1.4336(2) 0.71951(17) 0.16692(14) 0.0187(5) Uani 1 1 d . . .
O30 O 0.3465(3) 0.50446(19) 0.48947(17) 0.0329(7) Uani 1 1 d . . .
Tb1 Tb 0.798368(16) 0.688702(10) 0.311421(8) 0.01142(4) Uani 1 1 d . . .
Tb2 Tb 1.252188(15) 0.711356(9) 0.280926(8) 0.01086(4) Uani 1 1 d . . .
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
_geom_angle_publ_flag
O2 C1 O1 121.2(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 C2 119.4(3) . . ?
C7 C2 C3 120.0(3) . . ?
C7 C2 C1 119.9(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 123.4(3) . . ?
C6 C5 N1 118.6(3) . . ?
C4 C5 N1 118.0(3) . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O6 C8 O5 121.6(3) . . ?
O6 C8 C9 119.9(3) . . ?
O5 C8 C9 118.2(3) . . ?
C14 C9 C10 120.2(3) . . ?
C14 C9 C8 118.5(3) . . ?
C10 C9 C8 121.1(3) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 122.5(3) . . ?
C13 C12 N2 118.6(3) . . ?
C11 C12 N2 118.9(3) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 120.0(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O9 C15 O10 124.8(3) . . ?
O9 C15 C16 116.9(3) . . ?
O10 C15 C16 118.3(3) . . ?
C21 C16 C17 120.2(3) . . ?
C21 C16 C15 120.2(3) . . ?
C17 C16 C15 119.5(3) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C20 C19 C18 123.5(3) . . ?
C20 C19 N3 119.0(4) . . ?
C18 C19 N3 117.5(4) . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C16 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
O14 C22 O13 125.5(3) . . ?
O14 C22 C23 118.6(3) . . ?
O13 C22 C23 115.8(3) . . ?
C24 C23 C28 120.1(3) . . ?
C24 C23 C22 120.9(3) . . ?
C28 C23 C22 119.0(3) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.0(4) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 122.9(3) . . ?
C27 C26 N4 118.6(4) . . ?
C25 C26 N4 118.5(4) . . ?
C28 C27 C26 117.8(4) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
O18 C29 O17 121.5(3) . . ?
O18 C29 C30 118.9(3) . . ?
O17 C29 C30 119.5(3) . . ?
C31 C30 C35 120.7(3) . . ?
C31 C30 C29 119.6(3) . . ?
C35 C30 C29 119.7(3) . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 118.0(3) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C34 C33 C32 123.0(3) . . ?
C34 C33 N5 117.8(4) . . ?
C32 C33 N5 119.2(4) . . ?
C33 C34 C35 118.6(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C30 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
O21 C36 O22 123.9(3) . . ?
O21 C36 C37 118.3(3) . . ?
O22 C36 C37 117.8(3) . . ?
C38 C37 C42 120.5(3) . . ?
C38 C37 C36 120.1(3) . . ?
C42 C37 C36 119.4(3) . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 117.9(3) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
C41 C40 C39 123.4(3) . . ?
C41 C40 N6 118.3(4) . . ?
C39 C40 N6 118.3(4) . . ?
C40 C41 C42 117.7(3) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
O4 N1 O3 123.4(3) . . ?
O4 N1 C5 118.7(3) . . ?
O3 N1 C5 117.9(3) . . ?
O7 N2 O8 124.1(3) . . ?
O7 N2 C12 119.0(3) . . ?
O8 N2 C12 116.9(3) . . ?
O11 N3 O12 124.8(4) . . ?
O11 N3 C19 117.7(4) . . ?
O12 N3 C19 117.5(4) . . ?
O16 N4 O15 124.4(4) . . ?
O16 N4 C26 117.6(4) . . ?
O15 N4 C26 118.0(4) . . ?
O19 N5 O20 124.3(4) . . ?
O19 N5 C33 118.9(4) . . ?
O20 N5 C33 116.8(4) . . ?
O24 N6 O23 123.8(4) . . ?
O24 N6 C40 118.8(4) . . ?
O23 N6 C40 117.4(4) . . ?
C1 O1 Tb1 92.74(19) . . ?
C1 O2 Tb1 93.51(19) . . ?
C8 O5 Tb1 101.5(2) . . ?
C8 O6 Tb2 172.4(2) . . ?
C8 O6 Tb1 80.07(18) . . ?
Tb2 O6 Tb1 107.29(9) . . ?
C15 O9 Tb2 144.6(2) . . ?
C15 O10 Tb1 144.4(2) . 1_655 ?
C22 O13 Tb1 139.7(2) . . ?
C22 O14 Tb2 134.5(2) . . ?
C29 O17 Tb1 157.8(2) . . ?
C29 O17 Tb2 85.45(18) . . ?
Tb1 O17 Tb2 110.96(9) . . ?
C29 O18 Tb2 103.4(2) . . ?
C36 O21 Tb2 155.9(2) . 1_455 ?
C36 O22 Tb1 135.7(2) . . ?
O13 Tb1 O22 81.05(9) . . ?
O13 Tb1 O10 136.13(9) . 1_455 ?
O22 Tb1 O10 103.78(9) . 1_455 ?
O13 Tb1 O17 75.07(8) . . ?
O22 Tb1 O17 81.49(8) . . ?
O10 Tb1 O17 148.61(8) 1_455 . ?
O13 Tb1 O5 86.56(8) . . ?
O22 Tb1 O5 155.53(8) . . ?
O10 Tb1 O5 71.28(9) 1_455 . ?
O17 Tb1 O5 115.62(8) . . ?
O13 Tb1 O25 71.91(8) . . ?
O22 Tb1 O25 77.77(9) . . ?
O10 Tb1 O25 66.88(8) 1_455 . ?
O17 Tb1 O25 143.18(8) . . ?
O5 Tb1 O25 78.35(8) . . ?
O13 Tb1 O2 134.96(8) . . ?
O22 Tb1 O2 124.28(8) . . ?
O10 Tb1 O2 78.40(8) 1_455 . ?
O17 Tb1 O2 73.45(8) . . ?
O5 Tb1 O2 79.02(8) . . ?
O25 Tb1 O2 143.09(8) . . ?
O13 Tb1 O1 147.76(8) . . ?
O22 Tb1 O1 75.41(8) . . ?
O10 Tb1 O1 71.88(9) 1_455 . ?
O17 Tb1 O1 79.88(8) . . ?
O5 Tb1 O1 122.96(8) . . ?
O25 Tb1 O1 122.73(8) . . ?
O2 Tb1 O1 51.93(8) . . ?
O13 Tb1 O6 72.79(8) . . ?
O22 Tb1 O6 143.71(7) . . ?
O10 Tb1 O6 112.51(8) 1_455 . ?
O17 Tb1 O6 67.91(7) . . ?
O5 Tb1 O6 47.73(7) . . ?
O25 Tb1 O6 115.80(8) . . ?
O2 Tb1 O6 65.94(7) . . ?
O1 Tb1 O6 115.78(8) . . ?
O21 Tb2 O9 94.11(8) 1_655 . ?
O21 Tb2 O6 146.83(9) 1_655 . ?
O9 Tb2 O6 80.89(9) . . ?
O21 Tb2 O14 77.95(8) 1_655 . ?
O9 Tb2 O14 144.44(8) . . ?
O6 Tb2 O14 87.22(8) . . ?
O21 Tb2 O18 84.84(8) 1_655 . ?
O9 Tb2 O18 140.18(9) . . ?
O6 Tb2 O18 119.65(8) . . ?
O14 Tb2 O18 74.28(9) . . ?
O21 Tb2 O26 139.70(9) 1_655 . ?
O9 Tb2 O26 72.85(8) . . ?
O6 Tb2 O26 70.19(8) . . ?
O14 Tb2 O26 133.57(8) . . ?
O18 Tb2 O26 82.45(8) . . ?
O21 Tb2 O28 72.85(9) 1_655 . ?
O9 Tb2 O28 71.44(9) . . ?
O6 Tb2 O28 133.93(8) . . ?
O14 Tb2 O28 135.43(8) . . ?
O18 Tb2 O28 70.28(8) . . ?
O26 Tb2 O28 66.85(8) . . ?
O21 Tb2 O27 70.50(9) 1_655 . ?
O9 Tb2 O27 73.02(9) . . ?
O6 Tb2 O27 76.72(9) . . ?
O14 Tb2 O27 71.65(8) . . ?
O18 Tb2 O27 141.22(8) . . ?
O26 Tb2 O27 135.34(8) . . ?
O28 Tb2 O27 125.91(8) . . ?
O21 Tb2 O17 128.61(8) 1_655 . ?
O9 Tb2 O17 135.17(8) . . ?
O6 Tb2 O17 70.06(8) . . ?
O14 Tb2 O17 68.69(8) . . ?
O18 Tb2 O17 49.62(7) . . ?
O26 Tb2 O17 65.61(8) . . ?
O28 Tb2 O17 105.32(7) . . ?
O27 Tb2 O17 128.59(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.264(4) . ?
C1 O1 1.264(4) . ?
C1 C2 1.501(5) . ?
C2 C7 1.390(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 N1 1.470(4) . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O6 1.256(4) . ?
C8 O5 1.257(4) . ?
C8 C9 1.505(4) . ?
C9 C14 1.380(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(6) . ?
C12 N2 1.479(4) . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O9 1.251(4) . ?
C15 O10 1.254(4) . ?
C15 C16 1.502(4) . ?
C16 C21 1.394(5) . ?
C16 C17 1.401(5) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(6) . ?
C19 N3 1.482(5) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 O14 1.251(4) . ?
C22 O13 1.259(4) . ?
C22 C23 1.507(4) . ?
C23 C24 1.385(5) . ?
C23 C28 1.392(5) . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 N4 1.475(5) . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 O18 1.256(4) . ?
C29 O17 1.266(4) . ?
C29 C30 1.496(4) . ?
C30 C31 1.392(5) . ?
C30 C35 1.395(5) . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(6) . ?
C33 N5 1.471(5) . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O21 1.256(4) . ?
C36 O22 1.263(4) . ?
C36 C37 1.506(4) . ?
C37 C38 1.389(5) . ?
C37 C42 1.390(5) . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 N6 1.477(5) . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N1 O4 1.226(4) . ?
N1 O3 1.231(4) . ?
N2 O7 1.210(5) . ?
N2 O8 1.229(5) . ?
N3 O11 1.215(5) . ?
N3 O12 1.217(5) . ?
N4 O16 1.224(5) . ?
N4 O15 1.234(6) . ?
N5 O19 1.224(5) . ?
N5 O20 1.229(5) . ?
N6 O24 1.214(5) . ?
N6 O23 1.232(5) . ?
O1 Tb1 2.523(2) . ?
O2 Tb1 2.507(2) . ?
O5 Tb1 2.428(2) . ?
O6 Tb2 2.349(2) . ?
O6 Tb1 2.893(3) . ?
O9 Tb2 2.318(2) . ?
O10 Tb1 2.323(2) 1_655 ?
O13 Tb1 2.283(2) . ?
O14 Tb2 2.403(2) . ?
O17 Tb1 2.352(2) . ?
O17 Tb2 2.778(2) . ?
O18 Tb2 2.405(2) . ?
O21 Tb2 2.299(2) 1_455 ?
O22 Tb1 2.319(2) . ?
O25 Tb1 2.464(2) . ?
O26 Tb2 2.432(2) . ?
O27 Tb2 2.482(2) . ?
O28 Tb2 2.472(2) . ?
Tb1 O10 2.323(2) 1_455 ?
Tb2 O21 2.299(2) 1_655 ?
