#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026914.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_7026914
loop_
_publ_author_name
'Gómez, Verónica'
'Corbella, Montserrat'
'Font-Bardia, Mercé'
'Calvet, Teresa'
_publ_section_title
;
 A μ(1,1)- or μ(1,3)-carboxylate bridge makes the difference in the
 magnetic properties of dinuclear Mn(II) compounds.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11664
_journal_page_last               11674
_journal_paper_doi               10.1039/c0dt00902d
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C64 H46 Mn2 N8 O4, 2(C2 H6 O), 2(Cl O4)'
_chemical_formula_sum            'C68 H58 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1392.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-05-23T17:05:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.089(2)
_cell_angle_beta                 95.032(2)
_cell_angle_gamma                102.951(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4995(3)
_cell_length_b                   13.1136(4)
_cell_length_c                   14.1160(4)
_cell_measurement_reflns_used    1944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.74
_cell_measurement_wavelength     0.71073
_cell_volume                     1571.31(9)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BrukerAXS ApexII-CCD area detector '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42683
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.84222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.82
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.7148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                5101
_reflns_number_total             5947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00902d.txt
_cod_data_source_block           compound2
_cod_database_code               7026914
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 0.3036(2) 0.23880(16) 0.62830(13) 0.0207(4) Uani 1 1 d . . .
H1 H 0.2491 0.2902 0.6246 0.025 Uiso 1 1 calc R . .
C2 C 0.2535(2) 0.12617(17) 0.55746(14) 0.0258(4) Uani 1 1 d . . .
H2 H 0.1683 0.1023 0.5058 0.031 Uiso 1 1 calc R . .
C3 C 0.3292(2) 0.05068(17) 0.56361(15) 0.0281(5) Uani 1 1 d . . .
H3 H 0.2967 -0.0264 0.5162 0.034 Uiso 1 1 calc R . .
C4 C 0.4552(2) 0.08788(15) 0.64036(14) 0.0228(4) Uani 1 1 d . . .
C5 C 0.49895(19) 0.20321(15) 0.70700(13) 0.0170(4) Uani 1 1 d . . .
C6 C 0.5385(2) 0.01409(17) 0.65358(17) 0.0303(5) Uani 1 1 d . . .
H6 H 0.5084 -0.064 0.6087 0.036 Uiso 1 1 calc R . .
C7 C 0.6585(2) 0.05283(17) 0.72812(17) 0.0301(5) Uani 1 1 d . . .
H7 H 0.7118 0.0018 0.7349 0.036 Uiso 1 1 calc R . .
C8 C 0.7071(2) 0.16992(16) 0.79743(15) 0.0229(4) Uani 1 1 d . . .
C9 C 0.62796(19) 0.24505(15) 0.78694(13) 0.0174(4) Uani 1 1 d . . .
C10 C 0.8308(2) 0.21511(18) 0.87710(16) 0.0284(5) Uani 1 1 d . . .
H10 H 0.8873 0.1672 0.8868 0.034 Uiso 1 1 calc R . .
C11 C 0.8703(2) 0.32804(18) 0.94080(15) 0.0258(4) Uani 1 1 d . . .
H11 H 0.9536 0.3593 0.995 0.031 Uiso 1 1 calc R . .
C12 C 0.7851(2) 0.39615(17) 0.92422(14) 0.0222(4) Uani 1 1 d . . .
H12 H 0.813 0.4745 0.9682 0.027 Uiso 1 1 calc R . .
C13 C 0.74241(19) 0.49710(15) 0.67593(13) 0.0195(4) Uani 1 1 d . . .
H13 H 0.7919 0.454 0.7012 0.023 Uiso 1 1 calc R . .
C14 C 0.8039(2) 0.54110(17) 0.60694(14) 0.0247(4) Uani 1 1 d . . .
H14 H 0.892 0.5268 0.5855 0.03 Uiso 1 1 calc R . .
C15 C 0.7350(2) 0.60485(16) 0.57106(14) 0.0250(4) Uani 1 1 d . . .
H15 H 0.776 0.6365 0.5254 0.03 Uiso 1 1 calc R . .
C16 C 0.6032(2) 0.62319(15) 0.60221(13) 0.0210(4) Uani 1 1 d . . .
C17 C 0.54818(19) 0.57415(14) 0.66978(13) 0.0153(4) Uani 1 1 d . . .
C18 C 0.5217(2) 0.68694(16) 0.56723(15) 0.0266(5) Uani 1 1 d . . .
H18 H 0.5583 0.72 0.5214 0.032 Uiso 1 1 calc R . .
C19 C 0.3950(2) 0.70084(16) 0.59792(15) 0.0269(5) Uani 1 1 d . . .
H19 H 0.3436 0.7435 0.5734 0.032 Uiso 1 1 calc R . .
C20 C 0.3359(2) 0.65238(15) 0.66710(14) 0.0197(4) Uani 1 1 d . . .
C21 C 0.41170(19) 0.58844(14) 0.70228(13) 0.0152(4) Uani 1 1 d . . .
C22 C 0.2034(2) 0.66447(16) 0.70125(15) 0.0241(4) Uani 1 1 d . . .
H22 H 0.149 0.707 0.679 0.029 Uiso 1 1 calc R . .
C23 C 0.1529(2) 0.61476(16) 0.76667(15) 0.0231(4) Uani 1 1 d . . .
H23 H 0.0647 0.6234 0.7913 0.028 Uiso 1 1 calc R . .
C24 C 0.23441(19) 0.55083(15) 0.79643(14) 0.0191(4) Uani 1 1 d . . .
H24 H 0.1982 0.5154 0.8408 0.023 Uiso 1 1 calc R . .
C25 C 0.34591(18) 0.35036(15) 0.96448(13) 0.0144(4) Uani 1 1 d . . .
C26 C 0.29797(19) 0.22448(14) 0.90217(13) 0.0154(4) Uani 1 1 d . . .
C27 C 0.17941(19) 0.18289(15) 0.81992(13) 0.0181(4) Uani 1 1 d . . .
H27 H 0.1349 0.2343 0.8041 0.022 Uiso 1 1 calc R . .
C28 C 0.1264(2) 0.06738(16) 0.76135(14) 0.0233(4) Uani 1 1 d . . .
H28 H 0.0444 0.0392 0.7065 0.028 Uiso 1 1 calc R . .
C29 C 0.1936(2) -0.00645(17) 0.78343(16) 0.0286(5) Uani 1 1 d . . .
H29 H 0.1577 -0.0858 0.7435 0.034 Uiso 1 1 calc R . .
C30 C 0.3127(2) 0.03427(16) 0.86330(15) 0.0260(4) Uani 1 1 d . . .
H30 H 0.3589 -0.0177 0.8764 0.031 Uiso 1 1 calc R . .
C31 C 0.3667(2) 0.14991(16) 0.92505(14) 0.0198(4) Uani 1 1 d . . .
C32 C 0.4980(2) 0.19099(17) 1.00988(15) 0.0254(4) Uani 1 1 d . . .
H32A H 0.4663 0.2126 1.0769 0.038 Uiso 1 1 calc R . .
H32B H 0.5674 0.2571 1.0071 0.038 Uiso 1 1 calc R . .
H32C H 0.5459 0.1302 1.001 0.038 Uiso 1 1 calc R . .
C33 C 0.1561(2) 0.13570(19) 0.15661(18) 0.0376(5) Uani 1 1 d . . .
H33A H 0.2606 0.1635 0.1559 0.056 Uiso 1 1 calc R . .
H33B H 0.13 0.0532 0.1368 0.056 Uiso 1 1 calc R . .
H33C H 0.137 0.1724 0.2262 0.056 Uiso 1 1 calc R . .
C34 C 0.0652(2) 0.16334(17) 0.08130(15) 0.0269(4) Uani 1 1 d . . .
H34A H 0.0848 0.1259 0.0111 0.032 Uiso 1 1 calc R . .
H34B H -0.0403 0.1323 0.0803 0.032 Uiso 1 1 calc R . .
N1 N 0.42354(16) 0.27765(12) 0.70058(11) 0.0161(3) Uani 1 1 d . . .
N2 N 0.66714(16) 0.35708(12) 0.85009(11) 0.0166(3) Uani 1 1 d . . .
N3 N 0.61897(15) 0.51289(12) 0.70720(11) 0.0152(3) Uani 1 1 d . . .
N4 N 0.35922(15) 0.53728(12) 0.76585(11) 0.0151(3) Uani 1 1 d . . .
O1 O 0.36055(13) 0.41748(10) 0.91894(9) 0.0164(3) Uani 1 1 d . . .
O2 O 0.36375(13) 0.38310(10) 1.06258(9) 0.0179(3) Uani 1 1 d . . .
O3 O 0.09553(15) 0.28222(12) 0.10655(11) 0.0272(3) Uani 1 1 d . . .
H3A H 0.177(3) 0.305(2) 0.0988(19) 0.041 Uiso 1 1 d . . .
O4 O 0.75645(13) 0.23480(11) 0.57942(10) 0.0233(3) Uani 1 1 d . A .
O5 O 0.94568(16) 0.15376(13) 0.60457(13) 0.0406(4) Uani 1 1 d . A .
Cl1 Cl 0.91274(5) 0.25282(4) 0.60058(4) 0.02788(13) Uani 1 1 d D . .
Mn1 Mn 0.51064(3) 0.45451(2) 0.823866(19) 0.01339(9) Uani 1 1 d . . .
O6 O 0.9686(2) 0.34044(16) 0.70635(19) 0.0433(7) Uani 0.816(4) 1 d PD A 1
O7 O 0.9817(3) 0.2915(3) 0.5320(3) 0.0687(10) Uani 0.816(4) 1 d PD A 1
O6B O 0.9983(10) 0.3588(7) 0.6499(9) 0.0433(7) Uani 0.184(4) 1 d PD A 2
O7B O 0.9421(15) 0.2263(14) 0.4863(10) 0.0687(10) Uani 0.184(4) 1 d PD A 2
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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 C1 C2 123.27(18) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.86(18) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.65(17) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 117.49(18) . .
C5 C4 C6 119.32(18) . .
C3 C4 C6 123.19(18) . .
N1 C5 C4 122.62(17) . .
N1 C5 C9 118.08(15) . .
C4 C5 C9 119.29(17) . .
C7 C6 C4 121.49(18) . .
C7 C6 H6 119.3 . .
C4 C6 H6 119.3 . .
C6 C7 C8 120.91(19) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C10 C8 C9 117.24(18) . .
C10 C8 C7 123.50(18) . .
C9 C8 C7 119.27(18) . .
N2 C9 C8 122.54(17) . .
N2 C9 C5 117.74(16) . .
C8 C9 C5 119.72(16) . .
C11 C10 C8 120.24(18) . .
C11 C10 H10 119.9 . .
C8 C10 H10 119.9 . .
C10 C11 C12 118.41(18) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
N2 C12 C11 123.43(18) . .
N2 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
N3 C13 C14 123.02(18) . .
N3 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C15 C14 C13 119.14(18) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 119.54(17) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C17 C16 C15 117.46(17) . .
C17 C16 C18 118.97(17) . .
C15 C16 C18 123.56(17) . .
N3 C17 C16 122.78(16) . .
N3 C17 C21 117.61(15) . .
C16 C17 C21 119.61(16) . .
C19 C18 C16 121.47(17) . .
C19 C18 H18 119.3 . .
C16 C18 H18 119.3 . .
C18 C19 C20 121.06(18) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C21 C20 C22 117.71(17) . .
C21 C20 C19 119.19(17) . .
C22 C20 C19 123.10(17) . .
N4 C21 C20 122.09(16) . .
N4 C21 C17 118.21(15) . .
C20 C21 C17 119.70(16) . .
C23 C22 C20 119.85(17) . .
C23 C22 H22 120.1 . .
C20 C22 H22 120.1 . .
C22 C23 C24 118.56(17) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
N4 C24 C23 123.38(17) . .
N4 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
O1 C25 O2 123.41(16) . .
O1 C25 C26 119.50(15) . .
O2 C25 C26 117.02(14) . .
C27 C26 C31 120.39(16) . .
C27 C26 C25 117.43(15) . .
C31 C26 C25 122.17(16) . .
C28 C27 C26 120.49(17) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 119.39(18) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 120.43(18) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C31 121.51(18) . .
C29 C30 H30 119.2 . .
C31 C30 H30 119.2 . .
C30 C31 C26 117.76(17) . .
C30 C31 C32 119.90(17) . .
C26 C31 C32 122.29(16) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O3 C34 C33 112.52(17) . .
O3 C34 H34A 109.1 . .
C33 C34 H34A 109.1 . .
O3 C34 H34B 109.1 . .
C33 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C1 N1 C5 118.08(15) . .
C1 N1 Mn1 126.90(13) . .
C5 N1 Mn1 114.87(11) . .
C12 N2 C9 118.15(16) . .
C12 N2 Mn1 126.72(12) . .
C9 N2 Mn1 114.95(11) . .
C13 N3 C17 118.03(15) . .
C13 N3 Mn1 127.35(12) . .
C17 N3 Mn1 114.58(11) . .
C24 N4 C21 118.39(15) . .
C24 N4 Mn1 125.88(12) . .
C21 N4 Mn1 115.30(11) . .
C25 O1 Mn1 132.92(11) . .
C25 O2 Mn1 127.42(11) . 2_667
C34 O3 H3A 108.9(17) . .
O6B Cl1 O7 69.4(5) . .
O6B Cl1 O5 125.5(4) . .
O7 Cl1 O5 113.62(16) . .
O6B Cl1 O4 118.6(4) . .
O7 Cl1 O4 111.59(13) . .
O5 Cl1 O4 110.33(9) . .
O7 Cl1 O6 108.63(16) . .
O5 Cl1 O6 104.82(11) . .
O4 Cl1 O6 107.44(10) . .
O6B Cl1 O7B 101.2(7) . .
O5 Cl1 O7B 93.8(6) . .
O4 Cl1 O7B 98.3(5) . .
O6 Cl1 O7B 140.1(5) . .
O1 Mn1 O2 95.79(5) . 2_667
O1 Mn1 N4 89.83(5) . .
O2 Mn1 N4 90.38(5) 2_667 .
O1 Mn1 N1 91.97(5) . .
O2 Mn1 N1 168.38(5) 2_667 .
N4 Mn1 N1 98.30(5) . .
O1 Mn1 N2 98.31(5) . .
O2 Mn1 N2 96.13(5) 2_667 .
N4 Mn1 N2 168.99(5) . .
N1 Mn1 N2 74.14(5) . .
O1 Mn1 N3 163.59(5) . .
O2 Mn1 N3 85.66(5) 2_667 .
N4 Mn1 N3 73.80(5) . .
N1 Mn1 N3 89.35(5) . .
N2 Mn1 N3 97.78(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.327(2) .
C1 C2 1.395(3) .
C1 H1 0.95 .
C2 C3 1.369(3) .
C2 H2 0.95 .
C3 C4 1.405(3) .
C3 H3 0.95 .
C4 C5 1.404(3) .
C4 C6 1.430(3) .
C5 N1 1.356(2) .
C5 C9 1.445(3) .
C6 C7 1.346(3) .
C6 H6 0.95 .
C7 C8 1.432(3) .
C7 H7 0.95 .
C8 C10 1.405(3) .
C8 C9 1.405(3) .
C9 N2 1.359(2) .
C10 C11 1.370(3) .
C10 H10 0.95 .
C11 C12 1.396(3) .
C11 H11 0.95 .
C12 N2 1.328(2) .
C12 H12 0.95 .
C13 N3 1.322(2) .
C13 C14 1.405(3) .
C13 H13 0.95 .
C14 C15 1.369(3) .
C14 H14 0.95 .
C15 C16 1.405(3) .
C15 H15 0.95 .
C16 C17 1.405(2) .
C16 C18 1.436(3) .
C17 N3 1.365(2) .
C17 C21 1.442(2) .
C18 C19 1.343(3) .
C18 H18 0.95 .
C19 C20 1.433(3) .
C19 H19 0.95 .
C20 C21 1.405(2) .
C20 C22 1.409(3) .
C21 N4 1.366(2) .
C22 C23 1.370(3) .
C22 H22 0.95 .
C23 C24 1.402(3) .
C23 H23 0.95 .
C24 N4 1.324(2) .
C24 H24 0.95 .
C25 O1 1.255(2) .
C25 O2 1.276(2) .
C25 C26 1.501(2) .
C26 C27 1.398(2) .
C26 C31 1.401(3) .
C27 C28 1.384(3) .
C27 H27 0.95 .
C28 C29 1.379(3) .
C28 H28 0.95 .
C29 C30 1.382(3) .
C29 H29 0.95 .
C30 C31 1.394(3) .
C30 H30 0.95 .
C31 C32 1.501(3) .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 C34 1.505(3) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 O3 1.422(2) .
C34 H34A 0.99 .
C34 H34B 0.99 .
N1 Mn1 2.2527(14) .
N2 Mn1 2.2527(15) .
N3 Mn1 2.2822(14) .
N4 Mn1 2.2473(14) .
O1 Mn1 2.1364(12) .
O2 Mn1 2.1441(12) 2_667
O3 H3A 0.80(2) .
O4 Cl1 1.4365(13) .
O5 Cl1 1.4215(15) .
Cl1 O6B 1.332(8) .
Cl1 O7 1.393(2) .
Cl1 O6 1.478(2) .
Cl1 O7B 1.587(12) .
Mn1 O2 2.1441(12) 2_667
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_4
N1 C1 C2 C3 1.5(3) .
C1 C2 C3 C4 -0.2(3) .
C2 C3 C4 C5 -1.0(3) .
C2 C3 C4 C6 178.52(17) .
C3 C4 C5 N1 1.0(3) .
C6 C4 C5 N1 -178.50(16) .
C3 C4 C5 C9 -179.94(16) .
C6 C4 C5 C9 0.5(2) .
C5 C4 C6 C7 -0.4(3) .
C3 C4 C6 C7 -179.91(19) .
C4 C6 C7 C8 0.2(3) .
C6 C7 C8 C10 179.54(18) .
C6 C7 C8 C9 -0.1(3) .
C10 C8 C9 N2 0.0(3) .
C7 C8 C9 N2 179.73(16) .
C10 C8 C9 C5 -179.43(16) .
C7 C8 C9 C5 0.2(3) .
N1 C5 C9 N2 -0.9(2) .
C4 C5 C9 N2 -179.96(15) .
N1 C5 C9 C8 178.62(15) .
C4 C5 C9 C8 -0.5(2) .
C9 C8 C10 C11 0.0(3) .
C7 C8 C10 C11 -179.69(17) .
C8 C10 C11 C12 -0.2(3) .
C10 C11 C12 N2 0.3(3) .
N3 C13 C14 C15 1.0(3) .
C13 C14 C15 C16 -1.2(3) .
C14 C15 C16 C17 0.0(3) .
C14 C15 C16 C18 -178.79(17) .
C15 C16 C17 N3 1.6(3) .
C18 C16 C17 N3 -179.59(16) .
C15 C16 C17 C21 -178.69(16) .
C18 C16 C17 C21 0.2(3) .
C17 C16 C18 C19 0.2(3) .
C15 C16 C18 C19 178.99(18) .
C16 C18 C19 C20 0.0(3) .
C18 C19 C20 C21 -0.6(3) .
C18 C19 C20 C22 -179.87(18) .
C22 C20 C21 N4 1.2(3) .
C19 C20 C21 N4 -178.06(16) .
C22 C20 C21 C17 -179.73(16) .
C19 C20 C21 C17 1.0(3) .
N3 C17 C21 N4 -1.9(2) .
C16 C17 C21 N4 178.33(15) .
N3 C17 C21 C20 179.00(15) .
C16 C17 C21 C20 -0.8(2) .
C21 C20 C22 C23 0.1(3) .
C19 C20 C22 C23 179.36(17) .
C20 C22 C23 C24 -1.2(3) .
C22 C23 C24 N4 1.1(3) .
O1 C25 C26 C27 -46.1(2) .
O2 C25 C26 C27 130.99(17) .
O1 C25 C26 C31 134.64(17) .
O2 C25 C26 C31 -48.2(2) .
C31 C26 C27 C28 1.4(3) .
C25 C26 C27 C28 -177.88(15) .
C26 C27 C28 C29 -1.4(3) .
C27 C28 C29 C30 0.1(3) .
C28 C29 C30 C31 1.3(3) .
C29 C30 C31 C26 -1.3(3) .
C29 C30 C31 C32 -178.94(18) .
C27 C26 C31 C30 0.0(2) .
C25 C26 C31 C30 179.20(16) .
C27 C26 C31 C32 177.55(16) .
C25 C26 C31 C32 -3.3(3) .
C2 C1 N1 C5 -1.5(3) .
C2 C1 N1 Mn1 -176.96(12) .
C4 C5 N1 C1 0.2(2) .
C9 C5 N1 C1 -178.84(15) .
C4 C5 N1 Mn1 176.20(13) .
C9 C5 N1 Mn1 -2.84(19) .
C11 C12 N2 C9 -0.3(3) .
C11 C12 N2 Mn1 174.54(13) .
C8 C9 N2 C12 0.1(2) .
C5 C9 N2 C12 179.61(15) .
C8 C9 N2 Mn1 -175.34(13) .
C5 C9 N2 Mn1 4.15(19) .
C14 C13 N3 C17 0.5(3) .
C14 C13 N3 Mn1 -176.98(13) .
C16 C17 N3 C13 -1.8(2) .
C21 C17 N3 C13 178.45(15) .
C16 C17 N3 Mn1 175.99(13) .
C21 C17 N3 Mn1 -3.77(19) .
C23 C24 N4 C21 0.2(3) .
C23 C24 N4 Mn1 172.25(13) .
C20 C21 N4 C24 -1.4(2) .
C17 C21 N4 C24 179.55(15) .
C20 C21 N4 Mn1 -174.24(13) .
C17 C21 N4 Mn1 6.69(19) .
O2 C25 O1 Mn1 115.95(17) .
C26 C25 O1 Mn1 -67.1(2) .
O1 C25 O2 Mn1 -23.1(2) 2_667
C26 C25 O2 Mn1 159.93(11) 2_667
C25 O1 Mn1 O2 -106.47(15) 2_667
C25 O1 Mn1 N4 163.16(15) .
C25 O1 Mn1 N1 64.86(15) .
C25 O1 Mn1 N2 -9.39(16) .
C25 O1 Mn1 N3 159.24(17) .
C24 N4 Mn1 O1 2.63(14) .
C21 N4 Mn1 O1 174.89(12) .
C24 N4 Mn1 O2 -93.16(14) 2_667
C21 N4 Mn1 O2 79.10(12) 2_667
C24 N4 Mn1 N1 94.59(14) .
C21 N4 Mn1 N1 -93.15(12) .
C24 N4 Mn1 N2 140.5(3) .
C21 N4 Mn1 N2 -47.3(3) .
C24 N4 Mn1 N3 -178.52(15) .
C21 N4 Mn1 N3 -6.27(11) .
C1 N1 Mn1 O1 81.15(14) .
C5 N1 Mn1 O1 -94.45(11) .
C1 N1 Mn1 O2 -146.9(2) 2_667
C5 N1 Mn1 O2 37.5(3) 2_667
C1 N1 Mn1 N4 -8.97(15) .
C5 N1 Mn1 N4 175.44(11) .
C1 N1 Mn1 N2 179.23(15) .
C5 N1 Mn1 N2 3.64(11) .
C1 N1 Mn1 N3 -82.49(14) .
C5 N1 Mn1 N3 101.92(12) .
C12 N2 Mn1 O1 -89.43(15) .
C9 N2 Mn1 O1 85.58(12) .
C12 N2 Mn1 O2 7.36(15) 2_667
C9 N2 Mn1 O2 -177.63(11) 2_667
C12 N2 Mn1 N4 133.3(3) .
C9 N2 Mn1 N4 -51.7(3) .
C12 N2 Mn1 N1 -179.12(16) .
C9 N2 Mn1 N1 -4.11(11) .
C12 N2 Mn1 N3 93.80(15) .
C9 N2 Mn1 N3 -91.20(12) .
C13 N3 Mn1 O1 -173.10(15) .
C17 N3 Mn1 O1 9.4(2) .
C13 N3 Mn1 O2 91.14(14) 2_667
C17 N3 Mn1 O2 -86.39(11) 2_667
C13 N3 Mn1 N4 -177.19(15) .
C17 N3 Mn1 N4 5.27(11) .
C13 N3 Mn1 N1 -78.35(15) .
C17 N3 Mn1 N1 104.11(12) .
C13 N3 Mn1 N2 -4.46(15) .
C17 N3 Mn1 N2 178.00(11) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162433
