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#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/08/4340809.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_4340809
loop_
_publ_author_name
'Schweinfurth, David'
'Demeshko, Serhiy'
'Hohloch, Stephan'
'Steinmetz, Marc'
'Brandenburg, Jan Gerit'
'Dechert, Sebastian'
'Meyer, Franc'
'Grimme, Stefan'
'Sarkar, Biprajit'
_publ_section_title
;
 Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived
 Tripodal Ligand.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8203
_journal_page_last               8212
_journal_paper_doi               10.1021/ic500264k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C60 H60 Co N20, 2(B F4)'
_chemical_formula_sum            'C60 H60 B2 Co F8 N20'
_chemical_formula_weight         1293.83
_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                94.071(2)
_cell_angle_beta                 104.240(2)
_cell_angle_gamma                93.664(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0818(4)
_cell_length_b                   11.1374(4)
_cell_length_c                   13.8995(6)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1503.58(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12693
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         7.25
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (W. Minor & Z. Otwinowski)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath shaped'
_exptl_crystal_F_000             669
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+2.2201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4761
_reflns_number_total             7048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500264k_si_002.cif
_cod_data_source_block           dsdez09
_cod_depositor_comments
'Adding full bibliography for 4340804--4340809.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340809
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
C30 C 0.2109(3) 0.0554(3) 0.2246(2) 0.0165(6) Uani 1 1 d .
H30A H 0.2747 0.0086 0.1992 0.020 Uiso 1 1 calc R
H30B H 0.1480 -0.0009 0.2452 0.020 Uiso 1 1 calc R
C31 C 0.2900(3) 0.1354(2) 0.3145(2) 0.0134(5) Uani 1 1 d .
C32 C 0.4237(3) 0.1846(3) 0.3373(2) 0.0158(6) Uani 1 1 d .
H32A H 0.4876 0.1755 0.2997 0.019 Uiso 1 1 calc R
C33 C 0.5638(3) 0.3244(3) 0.4840(2) 0.0191(6) Uani 1 1 d .
H33A H 0.5564 0.3399 0.5519 0.023 Uiso 1 1 calc R
H33B H 0.5679 0.4014 0.4558 0.023 Uiso 1 1 calc R
C34 C 0.6940(3) 0.2644(3) 0.4845(2) 0.0167(6) Uani 1 1 d .
C39 C 0.7353(3) 0.1749(3) 0.5484(2) 0.0197(6) Uani 1 1 d .
H39A H 0.6816 0.1511 0.5904 0.024 Uiso 1 1 calc R
C38 C 0.8564(3) 0.1214(3) 0.5493(2) 0.0208(6) Uani 1 1 d .
H38A H 0.8833 0.0616 0.5917 0.025 Uiso 1 1 calc R
C37 C 0.9371(3) 0.1573(3) 0.4870(2) 0.0212(6) Uani 1 1 d .
H37A H 1.0190 0.1226 0.4886 0.025 Uiso 1 1 calc R
C36 C 0.8958(3) 0.2447(3) 0.4224(2) 0.0228(7) Uani 1 1 d .
H36A H 0.9490 0.2676 0.3797 0.027 Uiso 1 1 calc R
C35 C 0.7747(3) 0.2981(3) 0.4215(2) 0.0204(6) Uani 1 1 d .
H35A H 0.7474 0.3570 0.3782 0.024 Uiso 1 1 calc R
C20 C 0.2270(3) 0.2020(3) 0.1057(2) 0.0182(6) Uani 1 1 d .
H20A H 0.3172 0.1716 0.1199 0.022 Uiso 1 1 calc R
H20B H 0.2353 0.2817 0.1406 0.022 Uiso 1 1 calc R
C21 C 0.1765(3) 0.2107(2) -0.0042(2) 0.0128(5) Uani 1 1 d .
C22 C 0.2075(3) 0.2917(2) -0.0668(2) 0.0135(5) Uani 1 1 d .
H22A H 0.2639 0.3633 -0.0497 0.016 Uiso 1 1 calc R
C23 C 0.1210(3) 0.2988(3) -0.2535(2) 0.0147(6) Uani 1 1 d .
H23A H 0.1045 0.2353 -0.3076 0.018 Uiso 1 1 calc R
H23B H 0.2052 0.3463 -0.2531 0.018 Uiso 1 1 calc R
C24 C 0.0029(3) 0.3791(2) -0.2716(2) 0.0154(6) Uani 1 1 d .
C29 C -0.0152(3) 0.4490(3) -0.3524(2) 0.0172(6) Uani 1 1 d .
H29A H 0.0477 0.4491 -0.3914 0.021 Uiso 1 1 calc R
C28 C -0.1260(3) 0.5182(3) -0.3751(2) 0.0204(6) Uani 1 1 d .
H28A H -0.1379 0.5636 -0.4298 0.025 Uiso 1 1 calc R
C27 C -0.2192(3) 0.5202(3) -0.3171(2) 0.0198(6) Uani 1 1 d .
H27A H -0.2935 0.5669 -0.3325 0.024 Uiso 1 1 calc R
C26 C -0.2017(3) 0.4526(3) -0.2365(2) 0.0235(7) Uani 1 1 d .
H26A H -0.2635 0.4549 -0.1967 0.028 Uiso 1 1 calc R
C25 C -0.0920(3) 0.3809(3) -0.2140(2) 0.0217(6) Uani 1 1 d .
H25A H -0.0821 0.3341 -0.1602 0.026 Uiso 1 1 calc R
C10 C 0.0283(3) 0.1879(3) 0.1784(2) 0.0188(6) Uani 1 1 d .
H10A H 0.0698 0.2672 0.2080 0.023 Uiso 1 1 calc R
H10B H -0.0006 0.1456 0.2294 0.023 Uiso 1 1 calc R
C11 C -0.0946(3) 0.2015(2) 0.0947(2) 0.0142(6) Uani 1 1 d .
C12 C -0.1972(3) 0.2777(3) 0.0816(2) 0.0173(6) Uani 1 1 d .
H12A H -0.2039 0.3451 0.1230 0.021 Uiso 1 1 calc R
C13 C -0.4181(3) 0.2815(3) -0.0543(3) 0.0286(8) Uani 1 1 d .
H13A H -0.3987 0.3549 -0.0838 0.034 Uiso 1 1 calc R
H13B H -0.4684 0.3016 -0.0050 0.034 Uiso 1 1 calc R
C14 C -0.5049(3) 0.1908(3) -0.1340(2) 0.0156(6) Uani 1 1 d .
C19 C -0.5233(3) 0.2098(3) -0.2337(2) 0.0231(7) Uani 1 1 d .
H19A H -0.4816 0.2789 -0.2513 0.028 Uiso 1 1 calc R
C18 C -0.6034(4) 0.1268(3) -0.3075(2) 0.0305(8) Uani 1 1 d .
H18A H -0.6158 0.1404 -0.3743 0.037 Uiso 1 1 calc R
C17 C -0.6643(3) 0.0243(3) -0.2817(3) 0.0345(9) Uani 1 1 d .
H17A H -0.7168 -0.0321 -0.3312 0.041 Uiso 1 1 calc R
C16 C -0.6482(3) 0.0046(3) -0.1826(3) 0.0320(8) Uani 1 1 d .
H16A H -0.6895 -0.0648 -0.1652 0.038 Uiso 1 1 calc R
C15 C -0.5704(3) 0.0888(3) -0.1094(2) 0.0243(7) Uani 1 1 d .
H15A H -0.5618 0.0767 -0.0427 0.029 Uiso 1 1 calc R
B1 B 0.5404(3) 0.4265(3) 0.1809(3) 0.0172(7) Uani 1 1 d .
Co Co 0.0000 0.0000 0.0000 0.00968(13) Uani 1 2 d S
F1 F 0.41860(17) 0.43805(16) 0.10994(13) 0.0243(4) Uani 1 1 d .
F2 F 0.56523(18) 0.30480(15) 0.18183(14) 0.0265(4) Uani 1 1 d .
F3 F 0.5306(2) 0.47231(19) 0.27412(14) 0.0337(5) Uani 1 1 d .
F4 F 0.64790(17) 0.49064(15) 0.15443(14) 0.0258(4) Uani 1 1 d .
N31 N 0.2335(2) 0.1714(2) 0.38991(18) 0.0172(5) Uani 1 1 d .
N32 N 0.3262(2) 0.2411(2) 0.45811(18) 0.0180(5) Uani 1 1 d .
N33 N 0.4419(2) 0.2485(2) 0.42565(17) 0.0150(5) Uani 1 1 d .
N21 N 0.0899(2) 0.1203(2) -0.06205(17) 0.0113(5) Uani 1 1 d .
N22 N 0.0648(2) 0.1407(2) -0.15690(17) 0.0138(5) Uani 1 1 d .
N23 N 0.1378(2) 0.2443(2) -0.15906(17) 0.0128(5) Uani 1 1 d .
N12 N -0.2445(2) 0.1359(2) -0.04575(18) 0.0166(5) Uani 1 1 d .
N13 N -0.2871(2) 0.2335(2) -0.00501(18) 0.0162(5) Uani 1 1 d .
N1 N 0.1310(2) 0.1200(2) 0.14237(17) 0.0125(5) Uani 1 1 d .
N11 N -0.1273(2) 0.1164(2) 0.01566(17) 0.0116(5) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N1 C30 C31 114.9(2) . .
N1 C30 H30A 108.5 . .
C31 C30 H30A 108.5 . .
N1 C30 H30B 108.5 . .
C31 C30 H30B 108.5 . .
H30A C30 H30B 107.5 . .
N31 C31 C32 108.2(2) . .
N31 C31 C30 122.3(2) . .
C32 C31 C30 129.5(3) . .
N33 C32 C31 104.9(3) . .
N33 C32 H32A 127.6 . .
C31 C32 H32A 127.6 . .
N33 C33 C34 111.4(2) . .
N33 C33 H33A 109.3 . .
C34 C33 H33A 109.3 . .
N33 C33 H33B 109.3 . .
C34 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C35 C34 C39 119.1(3) . .
C35 C34 C33 120.2(3) . .
C39 C34 C33 120.7(3) . .
C38 C39 C34 120.3(3) . .
C38 C39 H39A 119.9 . .
C34 C39 H39A 119.9 . .
C37 C38 C39 120.0(3) . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C36 C37 C38 120.1(3) . .
C36 C37 H37A 119.9 . .
C38 C37 H37A 119.9 . .
C37 C36 C35 119.9(3) . .
C37 C36 H36A 120.1 . .
C35 C36 H36A 120.1 . .
C34 C35 C36 120.7(3) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
N1 C20 C21 111.0(2) . .
N1 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
N1 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
N21 C21 C22 107.0(2) . .
N21 C21 C20 119.9(2) . .
C22 C21 C20 132.9(2) . .
N23 C22 C21 104.6(2) . .
N23 C22 H22A 127.7 . .
C21 C22 H22A 127.7 . .
N23 C23 C24 112.0(2) . .
N23 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
N23 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C25 C24 C29 118.8(3) . .
C25 C24 C23 122.6(3) . .
C29 C24 C23 118.6(3) . .
C28 C29 C24 120.5(3) . .
C28 C29 H29A 119.7 . .
C24 C29 H29A 119.7 . .
C27 C28 C29 120.4(3) . .
C27 C28 H28A 119.8 . .
C29 C28 H28A 119.8 . .
C26 C27 C28 119.7(3) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
C27 C26 C25 120.5(3) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C24 C25 C26 120.2(3) . .
C24 C25 H25A 119.9 . .
C26 C25 H25A 119.9 . .
N1 C10 C11 111.0(2) . .
N1 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N1 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N11 C11 C12 107.2(2) . .
N11 C11 C10 118.6(2) . .
C12 C11 C10 133.9(3) . .
N13 C12 C11 104.9(2) . .
N13 C12 H12A 127.6 . .
C11 C12 H12A 127.6 . .
N13 C13 C14 111.1(2) . .
N13 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N13 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C15 C14 C19 118.7(3) . .
C15 C14 C13 121.0(3) . .
C19 C14 C13 120.3(3) . .
C18 C19 C14 120.6(3) . .
C18 C19 H19A 119.7 . .
C14 C19 H19A 119.7 . .
C17 C18 C19 119.8(3) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C18 C17 C16 120.3(3) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C15 C16 C17 119.6(3) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C16 C15 C14 120.9(3) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
F3 B1 F1 109.9(2) . .
F3 B1 F2 110.3(3) . .
F1 B1 F2 109.1(2) . .
F3 B1 F4 109.8(2) . .
F1 B1 F4 108.7(2) . .
F2 B1 F4 109.0(2) . .
N11 Co N11 180.00(9) 2 .
N11 Co N21 92.43(9) 2 .
N11 Co N21 87.57(9) . .
N11 Co N21 87.57(9) 2 2
N11 Co N21 92.43(9) . 2
N21 Co N21 180.00(16) . 2
N11 Co N1 79.57(8) 2 2
N11 Co N1 100.43(8) . 2
N21 Co N1 100.38(8) . 2
N21 Co N1 79.62(8) 2 2
N11 Co N1 100.43(8) 2 .
N11 Co N1 79.57(8) . .
N21 Co N1 79.62(8) . .
N21 Co N1 100.38(8) 2 .
N1 Co N1 180.00(9) 2 .
N32 N31 C31 109.0(2) . .
N31 N32 N33 106.8(2) . .
C32 N33 N32 111.1(2) . .
C32 N33 C33 128.7(2) . .
N32 N33 C33 120.1(2) . .
N22 N21 C21 110.7(2) . .
N22 N21 Co 128.80(17) . .
C21 N21 Co 119.67(18) . .
N21 N22 N23 105.5(2) . .
N22 N23 C22 112.2(2) . .
N22 N23 C23 118.9(2) . .
C22 N23 C23 128.4(2) . .
N11 N12 N13 105.9(2) . .
N12 N13 C12 111.6(2) . .
N12 N13 C13 120.7(2) . .
C12 N13 C13 127.6(2) . .
C10 N1 C30 109.5(2) . .
C10 N1 C20 111.4(2) . .
C30 N1 C20 109.3(2) . .
C10 N1 Co 104.01(15) . .
C30 N1 Co 116.87(16) . .
C20 N1 Co 105.58(16) . .
N12 N11 C11 110.4(2) . .
N12 N11 Co 129.20(18) . .
C11 N11 Co 120.09(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C30 N1 1.487(3) .
C30 C31 1.500(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N31 1.359(4) .
C31 C32 1.374(4) .
C32 N33 1.341(4) .
C32 H32A 0.9300 .
C33 N33 1.471(3) .
C33 C34 1.509(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.389(4) .
C34 C39 1.397(4) .
C39 C38 1.390(4) .
C39 H39A 0.9300 .
C38 C37 1.388(4) .
C38 H38A 0.9300 .
C37 C36 1.385(4) .
C37 H37A 0.9300 .
C36 C35 1.390(4) .
C36 H36A 0.9300 .
C35 H35A 0.9300 .
C20 N1 1.491(3) .
C20 C21 1.499(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N21 1.361(3) .
C21 C22 1.371(4) .
C22 N23 1.352(4) .
C22 H22A 0.9300 .
C23 N23 1.462(3) .
C23 C24 1.517(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.391(4) .
C24 C29 1.394(4) .
C29 C28 1.383(4) .
C29 H29A 0.9300 .
C28 C27 1.381(4) .
C28 H28A 0.9300 .
C27 C26 1.375(4) .
C27 H27A 0.9300 .
C26 C25 1.391(4) .
C26 H26A 0.9300 .
C25 H25A 0.9300 .
C10 N1 1.482(3) .
C10 C11 1.501(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N11 1.359(3) .
C11 C12 1.366(4) .
C12 N13 1.354(4) .
C12 H12A 0.9300 .
C13 N13 1.482(4) .
C13 C14 1.504(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.383(4) .
C14 C19 1.387(4) .
C19 C18 1.386(5) .
C19 H19A 0.9300 .
C18 C17 1.373(5) .
C18 H18A 0.9300 .
C17 C16 1.382(5) .
C17 H17A 0.9300 .
C16 C15 1.380(5) .
C16 H16A 0.9300 .
C15 H15A 0.9300 .
B1 F3 1.387(4) .
B1 F1 1.393(4) .
B1 F2 1.394(4) .
B1 F4 1.399(4) .
Co N11 1.919(2) 2
Co N11 1.919(2) .
Co N21 1.937(2) .
Co N21 1.937(2) 2
Co N1 2.358(2) 2
Co N1 2.358(2) .
N31 N32 1.320(3) .
N32 N33 1.350(3) .
N21 N22 1.319(3) .
N22 N23 1.334(3) .
N12 N11 1.318(3) .
N12 N13 1.333(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142137
