#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026913.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_7026913
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         'C62 H40 Cl2 Mn2 N8 O4, 6(C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C74 H58 Cl4 Mn2 N14 O12'
_chemical_formula_weight         1587.02
_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             2007-11-13T11:13:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                116.6890(10)
_cell_angle_beta                 106.457(2)
_cell_angle_gamma                94.124(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6230(6)
_cell_length_b                   13.0026(3)
_cell_length_c                   13.3200(3)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.36
_cell_measurement_wavelength     0.71073
_cell_volume                     1821.98(11)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_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    'SIR2002 (Giacovazzo et al, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            65832
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0352
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                5910
_reflns_number_total             7427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00902d.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        1821.98(10)
_cod_database_code               7026913
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
N1 N 0.26826(13) 0.40457(13) 0.57517(14) 0.0156(3) Uani 1 1 d .
C2 C 0.26743(18) 0.43064(18) 0.68353(18) 0.0214(4) Uani 1 1 d .
H2 H 0.1993 0.4368 0.6972 0.026 Uiso 1 1 calc R
C3 C 0.36487(19) 0.4492(2) 0.77778(19) 0.0273(5) Uani 1 1 d .
H3 H 0.3616 0.4689 0.853 0.033 Uiso 1 1 calc R
C4 C 0.46506(19) 0.43783(19) 0.7580(2) 0.0283(5) Uani 1 1 d .
H4 H 0.5307 0.4507 0.82 0.034 Uiso 1 1 calc R
C5 C 0.46828(17) 0.40665(17) 0.64339(19) 0.0215(5) Uani 1 1 d .
C6 C 0.56902(17) 0.39062(18) 0.6150(2) 0.0266(5) Uani 1 1 d .
H6 H 0.6363 0.4024 0.6745 0.032 Uiso 1 1 calc R
C7 C 0.56826(18) 0.35872(18) 0.5032(2) 0.0266(5) Uani 1 1 d .
H7 H 0.6347 0.3477 0.4867 0.032 Uiso 1 1 calc R
C8 C 0.46653(17) 0.34156(17) 0.4096(2) 0.0208(4) Uani 1 1 d .
C9 C 0.46025(19) 0.30908(18) 0.2916(2) 0.0271(5) Uani 1 1 d .
H9 H 0.5232 0.2927 0.2695 0.032 Uiso 1 1 calc R
C10 C 0.36176(19) 0.30166(18) 0.2097(2) 0.0259(5) Uani 1 1 d .
H10 H 0.3569 0.28 0.1315 0.031 Uiso 1 1 calc R
C11 C 0.26855(17) 0.32721(17) 0.24534(18) 0.0195(4) Uani 1 1 d .
H11 H 0.2026 0.3246 0.1899 0.023 Uiso 1 1 calc R
N12 N 0.26939(13) 0.35501(13) 0.35459(14) 0.0153(3) Uani 1 1 d .
C13 C 0.36665(16) 0.36154(16) 0.43608(17) 0.0156(4) Uani 1 1 d .
C14 C 0.36753(16) 0.39203(16) 0.55488(17) 0.0159(4) Uani 1 1 d .
N15 N 0.08527(13) 0.17923(13) 0.33353(14) 0.0136(3) Uani 1 1 d .
C16 C 0.13738(16) 0.11720(17) 0.38037(18) 0.0166(4) Uani 1 1 d .
H16 H 0.1926 0.1581 0.4569 0.02 Uiso 1 1 calc R
C17 C 0.11337(18) -0.00608(17) 0.32037(19) 0.0206(4) Uani 1 1 d .
H17 H 0.1524 -0.046 0.3561 0.025 Uiso 1 1 calc R
C18 C 0.03174(18) -0.06753(17) 0.20832(19) 0.0214(5) Uani 1 1 d .
H18 H 0.0135 -0.1498 0.1676 0.026 Uiso 1 1 calc R
C19 C -0.02453(17) -0.00516(16) 0.15502(17) 0.0174(4) Uani 1 1 d .
C20 C -0.11048(18) -0.06252(18) 0.03783(18) 0.0218(5) Uani 1 1 d .
H20 H -0.1324 -0.1447 -0.005 0.026 Uiso 1 1 calc R
C21 C -0.16040(18) 0.00033(18) -0.01180(18) 0.0223(5) Uani 1 1 d .
H21 H -0.216 -0.0391 -0.0881 0.027 Uiso 1 1 calc R
C22 C -0.12855(16) 0.12773(17) 0.05218(17) 0.0177(4) Uani 1 1 d .
C23 C -0.17647(17) 0.19747(18) 0.00441(18) 0.0220(5) Uani 1 1 d .
H23 H -0.2309 0.1616 -0.0725 0.026 Uiso 1 1 calc R
C24 C -0.14295(18) 0.31818(18) 0.07115(18) 0.0225(5) Uani 1 1 d .
H24 H -0.174 0.3651 0.0401 0.027 Uiso 1 1 calc R
C25 C -0.06150(17) 0.36990(17) 0.18651(18) 0.0183(4) Uani 1 1 d .
H25 H -0.0398 0.452 0.2317 0.022 Uiso 1 1 calc R
N26 N -0.01331(13) 0.30690(13) 0.23501(14) 0.0146(3) Uani 1 1 d .
C27 C -0.04682(16) 0.18644(16) 0.16801(17) 0.0146(4) Uani 1 1 d .
C28 C 0.00617(16) 0.11865(16) 0.22087(17) 0.0142(4) Uani 1 1 d .
O29 O 0.01565(11) 0.40203(11) 0.52714(11) 0.0146(3) Uani 1 1 d .
C30 C -0.08968(16) 0.36988(16) 0.49952(16) 0.0133(4) Uani 1 1 d .
O31 O -0.15258(11) 0.43835(11) 0.53479(12) 0.0173(3) Uani 1 1 d .
C32 C -0.14673(16) 0.24048(16) 0.41618(17) 0.0144(4) Uani 1 1 d .
C33 C -0.11264(17) 0.15164(17) 0.44020(18) 0.0180(4) Uani 1 1 d .
C34 C -0.16381(18) 0.03325(17) 0.3592(2) 0.0237(5) Uani 1 1 d .
H34 H -0.1413 -0.025 0.377 0.028 Uiso 1 1 calc R
C35 C -0.24825(18) 0.00267(18) 0.2521(2) 0.0271(5) Uani 1 1 d .
H35 H -0.2811 -0.0768 0.1965 0.033 Uiso 1 1 calc R
C36 C -0.28472(18) 0.08823(18) 0.22611(19) 0.0246(5) Uani 1 1 d .
H36 H -0.3423 0.0668 0.1539 0.03 Uiso 1 1 calc R
C37 C -0.23463(16) 0.20675(17) 0.30875(18) 0.0184(4) Uani 1 1 d .
H37 H -0.2602 0.2646 0.292 0.022 Uiso 1 1 calc R
Cl1 Cl -0.00619(5) 0.18889(4) 0.57466(5) 0.02492(13) Uani 1 1 d .
N38 N 0.2960(2) 0.79923(19) 0.26375(19) 0.0409(5) Uani 1 1 d .
C39 C 0.2256(2) 0.7256(2) 0.2438(2) 0.0299(5) Uani 1 1 d .
C40 C 0.1362(2) 0.6310(2) 0.2197(2) 0.0408(6) Uani 1 1 d .
H40A H 0.1343 0.5588 0.1519 0.061 Uiso 1 1 calc R
H40B H 0.0642 0.6517 0.2027 0.061 Uiso 1 1 calc R
H40C H 0.1512 0.6203 0.2888 0.061 Uiso 1 1 calc R
N41 N 0.5446(2) 0.1872(3) 0.0515(3) 0.0674(8) Uani 1 1 d .
C42 C 0.5346(2) 0.2235(2) -0.0121(2) 0.0360(6) Uani 1 1 d .
C43 C 0.5220(2) 0.2721(2) -0.0925(2) 0.0420(6) Uani 1 1 d .
H43A H 0.454 0.3012 -0.0995 0.063 Uiso 1 1 calc R
H43B H 0.5172 0.2114 -0.1702 0.063 Uiso 1 1 calc R
H43C H 0.5864 0.3358 -0.061 0.063 Uiso 1 1 calc R
N44 N 0.6330(2) -0.1179(2) 0.4222(2) 0.0530(6) Uani 1 1 d .
C45 C 0.5951(3) -0.0447(3) 0.4128(2) 0.0467(7) Uani 1 1 d .
C46 C 0.5442(3) 0.0478(3) 0.3996(3) 0.0732(11) Uani 1 1 d .
H46A H 0.4644 0.0165 0.3542 0.11 Uiso 1 1 calc R
H46B H 0.5794 0.0752 0.3582 0.11 Uiso 1 1 calc R
H46C H 0.5553 0.1125 0.4775 0.11 Uiso 1 1 calc R
Cl2 Cl 0.20218(4) 0.37845(4) -0.04709(4) 0.02158(13) Uani 1 1 d .
O21 O 0.27397(13) 0.49485(14) 0.03466(14) 0.0342(4) Uani 1 1 d .
O22 O 0.27063(18) 0.29401(16) -0.06597(19) 0.0575(6) Uani 1 1 d .
O23 O 0.12397(14) 0.35463(13) 0.00437(14) 0.0321(4) Uani 1 1 d .
O24 O 0.14070(14) 0.37498(19) -0.15668(15) 0.0500(5) Uani 1 1 d .
Mn1 Mn 0.11902(2) 0.37972(2) 0.42014(2) 0.01233(9) 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 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
C2 N1 C14 118.22(17) . .
C2 N1 Mn1 125.64(13) . .
C14 N1 Mn1 116.14(12) . .
N1 C2 C3 122.68(19) . .
N1 C2 H2 118.7 . .
C3 C2 H2 118.7 . .
C4 C3 C2 119.2(2) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.67(19) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C14 C5 C4 117.45(19) . .
C14 C5 C6 119.57(19) . .
C4 C5 C6 122.98(19) . .
C7 C6 C5 121.2(2) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.95(19) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C9 C8 C13 117.03(19) . .
C9 C8 C7 123.75(19) . .
C13 C8 C7 119.19(19) . .
C10 C9 C8 120.06(19) . .
C10 C9 H9 120 . .
C8 C9 H9 120 . .
C9 C10 C11 118.8(2) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
N12 C11 C10 123.3(2) . .
N12 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
C11 N12 C13 118.14(17) . .
C11 N12 Mn1 127.28(13) . .
C13 N12 Mn1 114.38(12) . .
N12 C13 C8 122.59(18) . .
N12 C13 C14 118.08(17) . .
C8 C13 C14 119.32(18) . .
N1 C14 C5 122.75(18) . .
N1 C14 C13 117.61(17) . .
C5 C14 C13 119.64(17) . .
C16 N15 C28 117.89(16) . .
C16 N15 Mn1 126.64(13) . .
C28 N15 Mn1 115.43(12) . .
N15 C16 C17 123.22(18) . .
N15 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C18 C17 C16 119.13(18) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 119.41(18) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C28 C19 C18 117.68(18) . .
C28 C19 C20 119.29(18) . .
C18 C19 C20 123.03(18) . .
C21 C20 C19 121.34(18) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 120.76(19) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C27 C22 C23 117.53(18) . .
C27 C22 C21 119.27(18) . .
C23 C22 C21 123.20(18) . .
C24 C23 C22 119.90(18) . .
C24 C23 H23 120 . .
C22 C23 H23 120 . .
C23 C24 C25 118.99(18) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
N26 C25 C24 123.03(18) . .
N26 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
C25 N26 C27 117.80(16) . .
C25 N26 Mn1 126.43(13) . .
C27 N26 Mn1 115.77(12) . .
N26 C27 C22 122.75(17) . .
N26 C27 C28 117.53(16) . .
C22 C27 C28 119.73(17) . .
N15 C28 C19 122.62(17) . .
N15 C28 C27 117.79(16) . .
C19 C28 C27 119.58(17) . .
C30 O29 Mn1 131.93(12) . .
O31 C30 O29 124.73(17) . .
O31 C30 C32 116.70(16) . .
O29 C30 C32 118.55(16) . .
C30 O31 Mn1 123.89(11) . 2_566
C37 C32 C33 117.99(17) . .
C37 C32 C30 119.28(16) . .
C33 C32 C30 122.69(17) . .
C34 C33 C32 121.15(19) . .
C34 C33 Cl1 118.92(15) . .
C32 C33 Cl1 119.92(15) . .
C35 C34 C33 119.41(19) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 120.89(19) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C35 C36 C37 119.4(2) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
C36 C37 C32 121.16(19) . .
C36 C37 H37 119.4 . .
C32 C37 H37 119.4 . .
N38 C39 C40 179.2(3) . .
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 . .
N41 C42 C43 179.0(3) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N44 C45 C46 178.9(3) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O22 Cl2 O24 111.26(12) . .
O22 Cl2 O21 109.11(12) . .
O24 Cl2 O21 108.39(11) . .
O22 Cl2 O23 109.36(10) . .
O24 Cl2 O23 109.61(10) . .
O21 Cl2 O23 109.08(9) . .
O29 Mn1 O31 94.26(5) . 2_566
O29 Mn1 N1 88.84(5) . .
O31 Mn1 N1 94.52(5) 2_566 .
O29 Mn1 N26 101.64(5) . .
O31 Mn1 N26 97.85(5) 2_566 .
N1 Mn1 N26 163.09(6) . .
O29 Mn1 N15 96.10(5) . .
O31 Mn1 N15 167.64(5) 2_566 .
N1 Mn1 N15 92.40(6) . .
N26 Mn1 N15 73.48(5) . .
O29 Mn1 N12 162.23(5) . .
O31 Mn1 N12 89.97(5) 2_566 .
N1 Mn1 N12 73.61(6) . .
N26 Mn1 N12 94.84(6) . .
N15 Mn1 N12 82.18(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.330(2) .
N1 C14 1.361(2) .
N1 Mn1 2.2420(16) .
C2 C3 1.399(3) .
C2 H2 0.93 .
C3 C4 1.368(3) .
C3 H3 0.93 .
C4 C5 1.406(3) .
C4 H4 0.93 .
C5 C14 1.399(3) .
C5 C6 1.430(3) .
C6 C7 1.351(3) .
C6 H6 0.93 .
C7 C8 1.434(3) .
C7 H7 0.93 .
C8 C9 1.407(3) .
C8 C13 1.414(3) .
C9 C10 1.366(3) .
C9 H9 0.93 .
C10 C11 1.397(3) .
C10 H10 0.93 .
C11 N12 1.329(2) .
C11 H11 0.93 .
N12 C13 1.356(2) .
N12 Mn1 2.2898(16) .
C13 C14 1.445(3) .
N15 C16 1.330(2) .
N15 C28 1.359(2) .
N15 Mn1 2.2734(15) .
C16 C17 1.394(3) .
C16 H16 0.93 .
C17 C18 1.366(3) .
C17 H17 0.93 .
C18 C19 1.407(3) .
C18 H18 0.93 .
C19 C28 1.400(3) .
C19 C20 1.431(3) .
C20 C21 1.351(3) .
C20 H20 0.93 .
C21 C22 1.440(3) .
C21 H21 0.93 .
C22 C27 1.398(3) .
C22 C23 1.404(3) .
C23 C24 1.368(3) .
C23 H23 0.93 .
C24 C25 1.396(3) .
C24 H24 0.93 .
C25 N26 1.335(2) .
C25 H25 0.93 .
N26 C27 1.365(2) .
N26 Mn1 2.2602(16) .
C27 C28 1.448(3) .
O29 C30 1.258(2) .
O29 Mn1 2.1342(12) .
C30 O31 1.257(2) .
C30 C32 1.509(3) .
O31 Mn1 2.1381(13) 2_566
C32 C37 1.392(3) .
C32 C33 1.395(3) .
C33 C34 1.386(3) .
C33 Cl1 1.735(2) .
C34 C35 1.378(3) .
C34 H34 0.93 .
C35 C36 1.378(3) .
C35 H35 0.93 .
C36 C37 1.389(3) .
C36 H36 0.93 .
C37 H37 0.93 .
N38 C39 1.138(3) .
C39 C40 1.459(4) .
C40 H40A 0.96 .
C40 H40B 0.96 .
C40 H40C 0.96 .
N41 C42 1.124(3) .
C42 C43 1.448(3) .
C43 H43A 0.96 .
C43 H43B 0.96 .
C43 H43C 0.96 .
N44 C45 1.135(3) .
C45 C46 1.459(4) .
C46 H46A 0.96 .
C46 H46B 0.96 .
C46 H46C 0.96 .
Cl2 O22 1.4236(18) .
Cl2 O24 1.4245(16) .
Cl2 O21 1.4356(15) .
Cl2 O23 1.4389(15) .
Mn1 O31 2.1381(13) 2_566
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
C14 N1 C2 C3 2.1(3) .
Mn1 N1 C2 C3 -177.63(15) .
N1 C2 C3 C4 -1.4(3) .
C2 C3 C4 C5 -0.7(3) .
C3 C4 C5 C14 1.9(3) .
C3 C4 C5 C6 -178.61(19) .
C14 C5 C6 C7 -1.6(3) .
C4 C5 C6 C7 178.89(19) .
C5 C6 C7 C8 0.9(3) .
C6 C7 C8 C9 179.60(19) .
C6 C7 C8 C13 1.7(3) .
C13 C8 C9 C10 2.0(3) .
C7 C8 C9 C10 -175.93(19) .
C8 C9 C10 C11 0.2(3) .
C9 C10 C11 N12 -2.2(3) .
C10 C11 N12 C13 1.6(3) .
C10 C11 N12 Mn1 -172.99(14) .
C11 N12 C13 C8 0.9(3) .
Mn1 N12 C13 C8 176.16(14) .
C11 N12 C13 C14 179.86(16) .
Mn1 N12 C13 C14 -4.8(2) .
C9 C8 C13 N12 -2.6(3) .
C7 C8 C13 N12 175.40(17) .
C9 C8 C13 C14 178.37(16) .
C7 C8 C13 C14 -3.6(3) .
C2 N1 C14 C5 -0.7(3) .
Mn1 N1 C14 C5 179.02(14) .
C2 N1 C14 C13 178.87(16) .
Mn1 N1 C14 C13 -1.4(2) .
C4 C5 C14 N1 -1.3(3) .
C6 C5 C14 N1 179.25(17) .
C4 C5 C14 C13 179.18(17) .
C6 C5 C14 C13 -0.3(3) .
N12 C13 C14 N1 4.3(2) .
C8 C13 C14 N1 -176.68(16) .
N12 C13 C14 C5 -176.12(17) .
C8 C13 C14 C5 2.9(3) .
C28 N15 C16 C17 -1.1(3) .
Mn1 N15 C16 C17 -178.65(14) .
N15 C16 C17 C18 -0.7(3) .
C16 C17 C18 C19 1.3(3) .
C17 C18 C19 C28 -0.3(3) .
C17 C18 C19 C20 179.60(19) .
C28 C19 C20 C21 1.8(3) .
C18 C19 C20 C21 -178.12(19) .
C19 C20 C21 C22 -0.1(3) .
C20 C21 C22 C27 -1.5(3) .
C20 C21 C22 C23 179.13(19) .
C27 C22 C23 C24 -0.2(3) .
C21 C22 C23 C24 179.19(19) .
C22 C23 C24 C25 -0.3(3) .
C23 C24 C25 N26 0.7(3) .
C24 C25 N26 C27 -0.6(3) .
C24 C25 N26 Mn1 -179.98(14) .
C25 N26 C27 C22 0.0(3) .
Mn1 N26 C27 C22 179.47(14) .
C25 N26 C27 C28 179.70(16) .
Mn1 N26 C27 C28 -0.8(2) .
C23 C22 C27 N26 0.4(3) .
C21 C22 C27 N26 -179.05(17) .
C23 C22 C27 C28 -179.28(17) .
C21 C22 C27 C28 1.3(3) .
C16 N15 C28 C19 2.2(3) .
Mn1 N15 C28 C19 180.00(14) .
C16 N15 C28 C27 -177.32(16) .
Mn1 N15 C28 C27 0.5(2) .
C18 C19 C28 N15 -1.5(3) .
C20 C19 C28 N15 178.60(17) .
C18 C19 C28 C27 177.99(17) .
C20 C19 C28 C27 -1.9(3) .
N26 C27 C28 N15 0.2(2) .
C22 C27 C28 N15 179.91(16) .
N26 C27 C28 C19 -179.28(16) .
C22 C27 C28 C19 0.4(3) .
Mn1 O29 C30 O31 -123.49(17) .
Mn1 O29 C30 C32 55.2(2) .
O29 C30 O31 Mn1 28.3(2) 2_566
C32 C30 O31 Mn1 -150.42(12) 2_566
O31 C30 C32 C37 57.2(2) .
O29 C30 C32 C37 -121.68(19) .
O31 C30 C32 C33 -125.02(19) .
O29 C30 C32 C33 56.1(2) .
C37 C32 C33 C34 0.6(3) .
C30 C32 C33 C34 -177.22(17) .
C37 C32 C33 Cl1 -178.19(14) .
C30 C32 C33 Cl1 4.0(2) .
C32 C33 C34 C35 1.3(3) .
Cl1 C33 C34 C35 -179.87(15) .
C33 C34 C35 C36 -2.0(3) .
C34 C35 C36 C37 0.7(3) .
C35 C36 C37 C32 1.3(3) .
C33 C32 C37 C36 -1.9(3) .
C30 C32 C37 C36 175.99(17) .
C30 O29 Mn1 O31 108.30(16) 2_566
C30 O29 Mn1 N1 -157.25(16) .
C30 O29 Mn1 N26 9.38(16) .
C30 O29 Mn1 N15 -64.96(16) .
C30 O29 Mn1 N12 -148.35(18) .
C2 N1 Mn1 O29 -3.92(15) .
C14 N1 Mn1 O29 176.38(13) .
C2 N1 Mn1 O31 90.26(15) 2_566
C14 N1 Mn1 O31 -89.43(13) 2_566
C2 N1 Mn1 N26 -132.8(2) .
C14 N1 Mn1 N26 47.5(3) .
C2 N1 Mn1 N15 -99.98(15) .
C14 N1 Mn1 N15 80.33(13) .
C2 N1 Mn1 N12 178.90(16) .
C14 N1 Mn1 N12 -0.80(12) .
C25 N26 Mn1 O29 87.23(15) .
C27 N26 Mn1 O29 -92.17(13) .
C25 N26 Mn1 O31 -8.79(16) 2_566
C27 N26 Mn1 O31 171.80(12) 2_566
C25 N26 Mn1 N1 -145.41(19) .
C27 N26 Mn1 N1 35.2(3) .
C25 N26 Mn1 N15 -179.78(16) .
C27 N26 Mn1 N15 0.82(12) .
C25 N26 Mn1 N12 -99.43(15) .
C27 N26 Mn1 N12 81.17(13) .
C16 N15 Mn1 O29 -82.71(15) .
C28 N15 Mn1 O29 99.66(12) .
C16 N15 Mn1 O31 130.5(2) 2_566
C28 N15 Mn1 O31 -47.2(3) 2_566
C16 N15 Mn1 N1 6.39(15) .
C28 N15 Mn1 N1 -171.24(12) .
C16 N15 Mn1 N26 176.93(16) .
C28 N15 Mn1 N26 -0.70(12) .
C16 N15 Mn1 N12 79.48(15) .
C28 N15 Mn1 N12 -98.15(13) .
C11 N12 Mn1 O29 168.50(16) .
C13 N12 Mn1 O29 -6.3(2) .
C11 N12 Mn1 O31 -87.50(15) 2_566
C13 N12 Mn1 O31 97.72(13) 2_566
C11 N12 Mn1 N1 177.78(16) .
C13 N12 Mn1 N1 3.00(12) .
C11 N12 Mn1 N26 10.37(15) .
C13 N12 Mn1 N26 -164.41(12) .
C11 N12 Mn1 N15 82.93(15) .
C13 N12 Mn1 N15 -91.85(13) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162432
