#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314764.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_4314764
loop_
_publ_author_name
'Verónica Gómez'
'Montserrat Corbella'
'Gabriel Aullón'
_publ_contact_author_address
;
Departament de Quimica Inorganica.
Facultat de Quimica. 
Universitat de Barcelona.
Marti i Franques 1-11. 
08028-Barcelona. Spain.
;
_publ_contact_author_email       montse.corbella@ub.edu
_publ_contact_author_name        'M. Corbella'
_publ_section_title
;
 Two Temperature-Independent Spinomers of the Dinuclear Mn(III) Compound
 [{Mn(H₂O)(phen)}₂(μ-2-ClC₆H₄COO)₂(μ-O)](ClO₄)₂
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1471
_journal_page_last               1480
_journal_paper_doi               10.1021/ic901719t
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H27 Cl3 Mn2 N4 O11, Cl O4, O'
_chemical_formula_sum            'C38 H27 Cl4 Mn2 N4 O16'
_chemical_formula_weight         1047.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.9790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5737(3)
_cell_length_b                   22.7311(7)
_cell_length_c                   17.0612(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4078.4(2)
_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    'SIR-97  (Giacovazzo et all, 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8297
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+34.5184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                6397
_reflns_number_total             8297
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901719t_si_002_1.cif
_cod_data_source_block           mb04bc1n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4314764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
Cl60 Cl 0.68026(12) 0.30702(6) 0.38129(8) 0.0225(3) Uani 1 1 d D . .
O61 O 0.6762(5) 0.3335(2) 0.4571(3) 0.0506(15) Uani 1 1 d D . .
O62 O 0.7108(4) 0.24552(18) 0.3906(3) 0.0275(9) Uani 1 1 d D . .
O63 O 0.5580(4) 0.3131(2) 0.3370(2) 0.0304(10) Uani 1 1 d D . .
O64 O 0.7759(5) 0.3347(2) 0.3408(3) 0.0477(14) Uani 1 1 d . . .
Cl6A Cl 0.1054(3) 0.36788(14) 0.12928(19) 0.0209(7) Uani 0.5 1 d PD A 1
O65 O 0.0352(14) 0.3925(9) 0.0589(8) 0.022(3) Uani 0.5 1 d PD A 1
O66 O 0.0305(11) 0.3740(4) 0.1938(5) 0.043(3) Uani 0.5 1 d PD A 1
O67 O 0.2225(9) 0.3992(4) 0.1465(7) 0.049(3) Uani 0.5 1 d PD A 1
Cl6B Cl 0.1671(4) 0.35480(16) 0.12139(18) 0.0243(7) Uani 0.5 1 d PD A 2
O65B O 0.0692(15) 0.3788(9) 0.0642(8) 0.024(3) Uani 0.5 1 d PD A 2
O66B O 0.1555(13) 0.3793(5) 0.1972(5) 0.054(3) Uani 0.5 1 d PD A 2
O67B O 0.2881(9) 0.3702(5) 0.0973(7) 0.052(3) Uani 0.5 1 d PD A 2
O68 O 0.1423(5) 0.2997(2) 0.1206(3) 0.0498(14) Uani 1 1 d . . .
O70W O 0.4200(8) 0.3125(4) 0.1778(6) 0.111(3) Uani 1 1 d . . .
Mn1 Mn 0.40028(7) 0.12285(4) 0.31669(4) 0.01299(18) Uani 1 1 d . . .
Mn2 Mn 0.46148(7) 0.14230(4) 0.14196(4) 0.01373(18) Uani 1 1 d . . .
N1 N 0.3244(4) 0.0774(2) 0.4068(2) 0.0146(9) Uani 1 1 d . . .
C2 C 0.3609(5) 0.0263(2) 0.4382(3) 0.0184(11) Uani 1 1 d . . .
H2 H 0.4338 0.0077 0.4214 0.022 Uiso 1 1 calc R . .
C3 C 0.2962(5) -0.0015(3) 0.4956(3) 0.0190(11) Uani 1 1 d . . .
H3 H 0.3256 -0.038 0.5178 0.023 Uiso 1 1 calc R . .
C4 C 0.1896(5) 0.0249(3) 0.5191(3) 0.0206(12) Uani 1 1 d . . .
H4 H 0.1444 0.0064 0.5576 0.025 Uiso 1 1 calc R . .
C5 C 0.1470(5) 0.0790(3) 0.4869(3) 0.0198(12) Uani 1 1 d . . .
C6 C 0.0348(5) 0.1096(3) 0.5057(3) 0.0237(13) Uani 1 1 d . . .
H6 H -0.0131 0.0939 0.5449 0.028 Uiso 1 1 calc R . .
C7 C -0.0041(6) 0.1599(3) 0.4689(4) 0.0266(13) Uani 1 1 d . . .
H7 H -0.0773 0.1796 0.4837 0.032 Uiso 1 1 calc R . .
C8 C 0.0636(5) 0.1844(3) 0.4075(3) 0.0204(12) Uani 1 1 d . . .
C9 C 0.0229(5) 0.2333(3) 0.3619(4) 0.0259(13) Uani 1 1 d . . .
H9 H -0.0516 0.254 0.3722 0.031 Uiso 1 1 calc R . .
C10 C 0.0916(5) 0.2512(3) 0.3019(3) 0.0238(12) Uani 1 1 d . . .
H10 H 0.0638 0.2839 0.27 0.029 Uiso 1 1 calc R . .
C11 C 0.2024(5) 0.2210(2) 0.2883(3) 0.0196(12) Uani 1 1 d . . .
H11 H 0.2496 0.2338 0.2471 0.024 Uiso 1 1 calc R . .
N12 N 0.2435(4) 0.1749(2) 0.3312(2) 0.0147(9) Uani 1 1 d . . .
C13 C 0.1752(5) 0.1560(2) 0.3903(3) 0.0159(11) Uani 1 1 d . . .
C14 C 0.2169(5) 0.1035(2) 0.4293(3) 0.0162(11) Uani 1 1 d . . .
N15 N 0.5058(4) 0.1160(2) 0.0322(2) 0.0158(9) Uani 1 1 d . . .
C16 C 0.4478(5) 0.0760(2) -0.0149(3) 0.0183(11) Uani 1 1 d . . .
H16 H 0.3768 0.0557 0.002 0.022 Uiso 1 1 calc R . .
C17 C 0.4870(5) 0.0622(3) -0.0890(3) 0.0240(13) Uani 1 1 d . . .
H17 H 0.4432 0.0332 -0.1215 0.029 Uiso 1 1 calc R . .
C18 C 0.5889(5) 0.0912(3) -0.1137(3) 0.0226(12) Uani 1 1 d . . .
H18 H 0.6149 0.0831 -0.1642 0.027 Uiso 1 1 calc R . .
C19 C 0.6554(5) 0.1329(3) -0.0650(3) 0.0193(12) Uani 1 1 d . . .
C20 C 0.7651(5) 0.1652(3) -0.0837(3) 0.0246(13) Uani 1 1 d . . .
H20 H 0.8 0.1571 -0.1316 0.029 Uiso 1 1 calc R . .
C21 C 0.8200(5) 0.2069(3) -0.0350(4) 0.0259(13) Uani 1 1 d . . .
H21 H 0.8922 0.2275 -0.0494 0.031 Uiso 1 1 calc R . .
C22 C 0.7706(5) 0.2205(3) 0.0384(3) 0.0205(12) Uani 1 1 d . . .
C23 C 0.8214(5) 0.2635(3) 0.0917(4) 0.0247(13) Uani 1 1 d . . .
H23 H 0.8907 0.2872 0.0793 0.03 Uiso 1 1 calc R . .
C24 C 0.7707(6) 0.2712(3) 0.1614(4) 0.0259(13) Uani 1 1 d . . .
H24 H 0.804 0.3005 0.1976 0.031 Uiso 1 1 calc R . .
C25 C 0.6693(5) 0.2356(3) 0.1792(3) 0.0220(12) Uani 1 1 d . . .
H25 H 0.6362 0.2406 0.2285 0.026 Uiso 1 1 calc R . .
N26 N 0.6185(4) 0.1955(2) 0.1303(3) 0.0185(10) Uani 1 1 d . . .
C27 C 0.6669(5) 0.1879(2) 0.0593(3) 0.0163(11) Uani 1 1 d . . .
C28 C 0.6088(5) 0.1443(2) 0.0081(3) 0.0152(11) Uani 1 1 d . . .
O29 O 0.5766(4) 0.06884(18) 0.1894(2) 0.0210(9) Uani 1 1 d . . .
O30 O 0.5438(3) 0.06769(17) 0.3175(2) 0.0170(8) Uani 1 1 d . . .
C31 C 0.6056(5) 0.0556(2) 0.2604(3) 0.0170(11) Uani 1 1 d . . .
C32 C 0.7302(5) 0.0226(3) 0.2789(3) 0.0179(11) Uani 1 1 d . B .
C33 C 0.7366(6) -0.0382(3) 0.2838(4) 0.0294(14) Uani 1 1 d . . .
C34 C 0.8525(6) -0.0670(3) 0.2941(4) 0.0300(14) Uani 1 1 d . B .
H34 H 0.8559 -0.1087 0.2964 0.036 Uiso 1 1 calc R . .
C35 C 0.9638(6) -0.0340(3) 0.3012(3) 0.0275(14) Uani 1 1 d . . .
H35 H 1.0437 -0.0534 0.3072 0.033 Uiso 1 1 calc R B .
C36 C 0.9598(5) 0.0261(3) 0.2995(3) 0.0251(13) Uani 1 1 d . B .
H36 H 1.0362 0.0483 0.3066 0.03 Uiso 1 1 calc R . .
C37 C 0.8425(5) 0.0546(3) 0.2875(3) 0.0233(13) Uani 1 1 d . . .
Cl38 Cl 0.6015(4) -0.07294(18) 0.2943(2) 0.0331(9) Uani 0.4 1 d P B 2
Cl39 Cl 0.8305(2) 0.12885(11) 0.28394(18) 0.0360(7) Uani 0.6 1 d P B 1
O39 O 0.2710(3) 0.06553(17) 0.2439(2) 0.0196(8) Uani 1 1 d . . .
O40 O 0.3085(3) 0.09388(17) 0.1229(2) 0.0179(8) Uani 1 1 d . . .
C41 C 0.2420(5) 0.0692(2) 0.1718(3) 0.0150(11) Uani 1 1 d . . .
C42 C 0.1187(6) 0.0429(3) 0.1373(4) 0.0347(6) Uani 1 1 d . . .
C43 C 0.1058(6) -0.0174(3) 0.1302(4) 0.0347(6) Uani 1 1 d . . .
H43 H 0.1762 -0.0423 0.1459 0.042 Uiso 1 1 calc R . .
C44 C -0.0088(6) -0.0417(3) 0.1002(4) 0.0347(6) Uani 1 1 d . . .
H44 H -0.0167 -0.0831 0.0935 0.042 Uiso 1 1 calc R . .
C45 C -0.1118(6) -0.0054(3) 0.0801(4) 0.0347(6) Uani 1 1 d . . .
H45 H -0.1912 -0.0222 0.0607 0.042 Uiso 1 1 calc R . .
C46 C -0.1012(6) 0.0546(3) 0.0878(4) 0.0347(6) Uani 1 1 d . . .
H46 H -0.1726 0.0792 0.074 0.042 Uiso 1 1 calc R . .
C47 C 0.0169(6) 0.0790(3) 0.1165(4) 0.0347(6) Uani 1 1 d . . .
Cl48 Cl 0.0329(2) 0.15448(9) 0.13001(14) 0.0595(6) Uani 1 1 d . . .
O49 O 0.4427(3) 0.16927(17) 0.2388(2) 0.0164(8) Uani 1 1 d . . .
O51 O 0.5072(4) 0.1722(2) 0.4142(2) 0.0214(9) Uani 1 1 d . . .
O50 O 0.3547(4) 0.21445(18) 0.0775(2) 0.0250(9) Uani 1 1 d D . .
H51B H 0.556(7) 0.197(3) 0.408(4) 0.03 Uiso 1 1 d . . .
H51A H 0.524(7) 0.153(3) 0.455(4) 0.03 Uiso 1 1 d . . .
H50A H 0.347(5) 0.2449(14) 0.100(3) 0.03 Uiso 1 1 d D . .
H50B H 0.298(4) 0.207(2) 0.044(3) 0.03 Uiso 1 1 d 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
_geom_angle_publ_flag
O64 Cl60 O61 109.9(4) . . ?
O64 Cl60 O63 110.3(3) . . ?
O61 Cl60 O63 109.0(3) . . ?
O64 Cl60 O62 108.7(3) . . ?
O61 Cl60 O62 109.6(3) . . ?
O63 Cl60 O62 109.3(3) . . ?
O66 Cl6A O67 109.3(7) . . ?
O66 Cl6A O65 108.8(7) . . ?
O67 Cl6A O65 109.5(9) . . ?
O66 Cl6A O68 108.9(5) . . ?
O67 Cl6A O68 106.6(5) . . ?
O65 Cl6A O68 113.7(8) . . ?
O68 Cl6B O66B 110.8(6) . . ?
O68 Cl6B O67B 115.2(6) . . ?
O66B Cl6B O67B 109.3(8) . . ?
O68 Cl6B O65B 103.2(10) . . ?
O66B Cl6B O65B 110.0(8) . . ?
O67B Cl6B O65B 108.2(9) . . ?
Cl6B O68 Cl6A 26.8(2) . . ?
O49 Mn1 O30 97.35(16) . . ?
O49 Mn1 N12 91.01(17) . . ?
O30 Mn1 N12 171.50(16) . . ?
O49 Mn1 N1 170.60(17) . . ?
O30 Mn1 N1 92.03(16) . . ?
N12 Mn1 N1 79.63(17) . . ?
O49 Mn1 O39 96.92(15) . . ?
O30 Mn1 O39 93.47(15) . . ?
N12 Mn1 O39 87.01(16) . . ?
N1 Mn1 O39 81.78(15) . . ?
O49 Mn1 O51 96.36(17) . . ?
O30 Mn1 O51 89.11(16) . . ?
N12 Mn1 O51 88.44(16) . . ?
N1 Mn1 O51 84.41(17) . . ?
O39 Mn1 O51 166.03(15) . . ?
O49 Mn1 Mn2 28.59(12) . . ?
O30 Mn1 Mn2 82.04(10) . . ?
N12 Mn1 Mn2 106.20(12) . . ?
N1 Mn1 Mn2 154.51(12) . . ?
O39 Mn1 Mn2 73.91(10) . . ?
O51 Mn1 Mn2 120.05(12) . . ?
O49 Mn2 O40 100.18(16) . . ?
O49 Mn2 N15 172.70(17) . . ?
O40 Mn2 N15 87.04(16) . . ?
O49 Mn2 N26 93.17(17) . . ?
O40 Mn2 N26 165.02(17) . . ?
N15 Mn2 N26 79.79(17) . . ?
O49 Mn2 O29 91.76(15) . . ?
O40 Mn2 O29 92.92(16) . . ?
N15 Mn2 O29 86.80(16) . . ?
N26 Mn2 O29 93.45(17) . . ?
O49 Mn2 O50 96.02(16) . . ?
O40 Mn2 O50 87.95(16) . . ?
N15 Mn2 O50 85.20(16) . . ?
N26 Mn2 O50 83.87(17) . . ?
O29 Mn2 O50 171.90(15) . . ?
O49 Mn2 Mn1 28.53(12) . . ?
O40 Mn2 Mn1 80.23(11) . . ?
N15 Mn2 Mn1 155.05(13) . . ?
N26 Mn2 Mn1 114.64(13) . . ?
O29 Mn2 Mn1 72.63(10) . . ?
O50 Mn2 Mn1 115.43(11) . . ?
C2 N1 C14 118.8(4) . . ?
C2 N1 Mn1 128.2(4) . . ?
C14 N1 Mn1 112.8(3) . . ?
N1 C2 C3 122.5(5) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C14 116.8(5) . . ?
C4 C5 C6 125.1(5) . . ?
C14 C5 C6 118.0(5) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C13 117.8(5) . . ?
C9 C8 C7 124.3(5) . . ?
C13 C8 C7 117.9(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N12 C11 C10 121.9(5) . . ?
N12 C11 H11 119 . . ?
C10 C11 H11 119 . . ?
C11 N12 C13 119.2(5) . . ?
C11 N12 Mn1 127.3(4) . . ?
C13 N12 Mn1 113.5(3) . . ?
N12 C13 C8 121.9(5) . . ?
N12 C13 C14 116.7(5) . . ?
C8 C13 C14 121.2(5) . . ?
N1 C14 C5 122.4(5) . . ?
N1 C14 C13 117.3(5) . . ?
C5 C14 C13 120.2(5) . . ?
C16 N15 C28 118.5(5) . . ?
C16 N15 Mn2 127.9(4) . . ?
C28 N15 Mn2 113.6(3) . . ?
N15 C16 C17 122.5(5) . . ?
N15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C28 116.6(5) . . ?
C18 C19 C20 125.6(5) . . ?
C28 C19 C20 117.8(5) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C27 C22 C23 117.5(5) . . ?
C27 C22 C21 118.2(5) . . ?
C23 C22 C21 124.3(5) . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N26 C25 C24 122.4(5) . . ?
N26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 N26 C27 118.8(5) . . ?
C25 N26 Mn2 128.4(4) . . ?
C27 N26 Mn2 112.7(3) . . ?
N26 C27 C22 122.1(5) . . ?
N26 C27 C28 116.9(5) . . ?
C22 C27 C28 121.0(5) . . ?
N15 C28 C19 122.8(5) . . ?
N15 C28 C27 117.0(5) . . ?
C19 C28 C27 120.2(5) . . ?
C31 O29 Mn2 128.0(4) . . ?
C31 O30 Mn1 126.6(3) . . ?
O29 C31 O30 126.9(5) . . ?
O29 C31 C32 116.0(4) . . ?
O30 C31 C32 117.0(4) . . ?
C37 C32 C33 118.7(5) . . ?
C37 C32 C31 118.5(5) . . ?
C33 C32 C31 122.7(5) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 Cl38 121.5(5) . . ?
C32 C33 Cl38 116.4(5) . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.4(6) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C32 C37 C36 120.8(6) . . ?
C32 C37 Cl39 117.3(4) . . ?
C36 C37 Cl39 122.0(5) . . ?
C41 O39 Mn1 126.9(3) . . ?
C41 O40 Mn2 129.9(3) . . ?
O39 C41 O40 125.6(5) . . ?
O39 C41 C42 118.5(5) . . ?
O40 C41 C42 115.9(5) . . ?
C47 C42 C43 120.3(6) . . ?
C47 C42 C41 119.3(6) . . ?
C43 C42 C41 120.3(6) . . ?
C44 C43 C42 120.3(7) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.5(7) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 121.0(6) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.0(7) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C42 C47 C46 119.9(7) . . ?
C42 C47 Cl48 119.6(5) . . ?
C46 C47 Cl48 120.4(6) . . ?
Mn1 O49 Mn2 122.9(2) . . ?
Mn1 O51 H51B 124(5) . . ?
Mn1 O51 H51A 114(5) . . ?
H51B O51 H51A 115(7) . . ?
Mn2 O50 H50A 118(4) . . ?
Mn2 O50 H50B 120(4) . . ?
H50A O50 H50B 115(5) . . ?
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
Cl60 O64 1.429(5) . ?
Cl60 O61 1.432(4) . ?
Cl60 O63 1.435(4) . ?
Cl60 O62 1.440(4) . ?
Cl6A O66 1.428(8) . ?
Cl6A O67 1.433(8) . ?
Cl6A O65 1.456(11) . ?
Cl6A O68 1.608(7) . ?
Cl6B O68 1.279(6) . ?
Cl6B O66B 1.425(8) . ?
Cl6B O67B 1.428(9) . ?
Cl6B O65B 1.453(10) . ?
Mn1 O49 1.790(4) . ?
Mn1 O30 1.968(4) . ?
Mn1 N12 2.073(4) . ?
Mn1 N1 2.081(4) . ?
Mn1 O39 2.180(4) . ?
Mn1 O51 2.216(4) . ?
Mn1 Mn2 3.1470(11) . ?
Mn2 O49 1.793(4) . ?
Mn2 O40 1.956(4) . ?
Mn2 N15 2.066(4) . ?
Mn2 N26 2.080(4) . ?
Mn2 O29 2.172(4) . ?
Mn2 O50 2.217(4) . ?
N1 C2 1.321(7) . ?
N1 C14 1.371(7) . ?
C2 C3 1.401(7) . ?
C2 H2 0.95 . ?
C3 C4 1.373(8) . ?
C3 H3 0.95 . ?
C4 C5 1.401(8) . ?
C4 H4 0.95 . ?
C5 C14 1.405(7) . ?
C5 C6 1.440(7) . ?
C6 C7 1.349(8) . ?
C6 H6 0.95 . ?
C7 C8 1.441(8) . ?
C7 H7 0.95 . ?
C8 C9 1.398(8) . ?
C8 C13 1.403(7) . ?
C9 C10 1.376(8) . ?
C9 H9 0.95 . ?
C10 C11 1.399(8) . ?
C10 H10 0.95 . ?
C11 N12 1.324(7) . ?
C11 H11 0.95 . ?
N12 C13 1.369(6) . ?
C13 C14 1.414(8) . ?
N15 C16 1.321(7) . ?
N15 C28 1.364(7) . ?
C16 C17 1.407(8) . ?
C16 H16 0.95 . ?
C17 C18 1.366(8) . ?
C17 H17 0.95 . ?
C18 C19 1.399(8) . ?
C18 H18 0.95 . ?
C19 C28 1.413(7) . ?
C19 C20 1.436(8) . ?
C20 C21 1.351(9) . ?
C20 H20 0.95 . ?
C21 C22 1.441(8) . ?
C21 H21 0.95 . ?
C22 C27 1.399(7) . ?
C22 C23 1.402(8) . ?
C23 C24 1.367(9) . ?
C23 H23 0.95 . ?
C24 C25 1.402(8) . ?
C24 H24 0.95 . ?
C25 N26 1.312(7) . ?
C25 H25 0.95 . ?
N26 C27 1.375(7) . ?
C27 C28 1.418(8) . ?
O29 C31 1.254(6) . ?
O30 C31 1.259(6) . ?
C31 C32 1.520(7) . ?
C32 C37 1.386(8) . ?
C32 C33 1.387(8) . ?
C33 C34 1.384(9) . ?
C33 Cl38 1.657(7) . ?
C34 C35 1.391(9) . ?
C34 H34 0.95 . ?
C35 C36 1.367(9) . ?
C35 H35 0.95 . ?
C36 C37 1.395(8) . ?
C36 H36 0.95 . ?
C37 Cl39 1.694(7) . ?
O39 C41 1.240(6) . ?
O40 C41 1.275(6) . ?
C41 C42 1.498(8) . ?
C42 C47 1.371(10) . ?
C42 C43 1.381(10) . ?
C43 C44 1.380(9) . ?
C43 H43 0.95 . ?
C44 C45 1.380(10) . ?
C44 H44 0.95 . ?
C45 C46 1.373(10) . ?
C45 H45 0.95 . ?
C46 C47 1.407(9) . ?
C46 H46 0.95 . ?
C47 Cl48 1.737(8) . ?
O51 H51B 0.77(7) . ?
O51 H51A 0.83(7) . ?
O50 H50A 0.80(4) . ?
O50 H50B 0.80(4) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O66B Cl6B O68 Cl6A 63.6(7) . . . . ?
O67B Cl6B O68 Cl6A -171.8(8) . . . . ?
O65B Cl6B O68 Cl6A -54.1(8) . . . . ?
O66 Cl6A O68 Cl6B -137.6(7) . . . . ?
O67 Cl6A O68 Cl6B -19.8(7) . . . . ?
O65 Cl6A O68 Cl6B 100.9(9) . . . . ?
O30 Mn1 Mn2 O49 -121.8(3) . . . . ?
N12 Mn1 Mn2 O49 60.3(3) . . . . ?
N1 Mn1 Mn2 O49 160.4(4) . . . . ?
O39 Mn1 Mn2 O49 142.3(3) . . . . ?
O51 Mn1 Mn2 O49 -37.4(3) . . . . ?
O49 Mn1 Mn2 O40 -133.8(3) . . . . ?
O30 Mn1 Mn2 O40 104.44(16) . . . . ?
N12 Mn1 Mn2 O40 -73.47(17) . . . . ?
N1 Mn1 Mn2 O40 26.6(3) . . . . ?
O39 Mn1 Mn2 O40 8.47(16) . . . . ?
O51 Mn1 Mn2 O40 -171.24(18) . . . . ?
O49 Mn1 Mn2 N15 165.8(4) . . . . ?
O30 Mn1 Mn2 N15 44.1(3) . . . . ?
N12 Mn1 Mn2 N15 -133.8(3) . . . . ?
N1 Mn1 Mn2 N15 -33.8(4) . . . . ?
O39 Mn1 Mn2 N15 -51.9(3) . . . . ?
O51 Mn1 Mn2 N15 128.4(3) . . . . ?
O49 Mn1 Mn2 N26 44.2(3) . . . . ?
O30 Mn1 Mn2 N26 -77.52(18) . . . . ?
N12 Mn1 Mn2 N26 104.57(19) . . . . ?
N1 Mn1 Mn2 N26 -155.4(3) . . . . ?
O39 Mn1 Mn2 N26 -173.49(18) . . . . ?
O51 Mn1 Mn2 N26 6.8(2) . . . . ?
O49 Mn1 Mn2 O29 130.0(3) . . . . ?
O30 Mn1 Mn2 O29 8.23(16) . . . . ?
N12 Mn1 Mn2 O29 -169.67(17) . . . . ?
N1 Mn1 Mn2 O29 -69.6(3) . . . . ?
O39 Mn1 Mn2 O29 -87.73(16) . . . . ?
O51 Mn1 Mn2 O29 92.55(17) . . . . ?
O49 Mn1 Mn2 O50 -50.8(3) . . . . ?
O30 Mn1 Mn2 O50 -172.58(17) . . . . ?
N12 Mn1 Mn2 O50 9.52(18) . . . . ?
N1 Mn1 Mn2 O50 109.5(3) . . . . ?
O39 Mn1 Mn2 O50 91.46(17) . . . . ?
O51 Mn1 Mn2 O50 -88.26(18) . . . . ?
O49 Mn1 N1 C2 167.8(9) . . . . ?
O30 Mn1 N1 C2 -8.1(5) . . . . ?
N12 Mn1 N1 C2 173.5(5) . . . . ?
O39 Mn1 N1 C2 85.1(5) . . . . ?
O51 Mn1 N1 C2 -97.0(5) . . . . ?
Mn2 Mn1 N1 C2 67.6(6) . . . . ?
O49 Mn1 N1 C14 -6.3(12) . . . . ?
O30 Mn1 N1 C14 177.7(3) . . . . ?
N12 Mn1 N1 C14 -0.6(3) . . . . ?
O39 Mn1 N1 C14 -89.0(4) . . . . ?
O51 Mn1 N1 C14 88.8(4) . . . . ?
Mn2 Mn1 N1 C14 -106.6(4) . . . . ?
C14 N1 C2 C3 -2.0(8) . . . . ?
Mn1 N1 C2 C3 -175.8(4) . . . . ?
N1 C2 C3 C4 1.1(8) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C14 1.1(8) . . . . ?
C3 C4 C5 C6 178.2(6) . . . . ?
C4 C5 C6 C7 -176.3(6) . . . . ?
C14 C5 C6 C7 0.8(9) . . . . ?
C5 C6 C7 C8 1.7(9) . . . . ?
C6 C7 C8 C9 173.9(6) . . . . ?
C6 C7 C8 C13 -3.5(9) . . . . ?
C13 C8 C9 C10 0.7(9) . . . . ?
C7 C8 C9 C10 -176.6(6) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 N12 0.5(9) . . . . ?
C10 C11 N12 C13 0.6(8) . . . . ?
C10 C11 N12 Mn1 177.2(4) . . . . ?
O49 Mn1 N12 C11 4.1(5) . . . . ?
O30 Mn1 N12 C11 173.7(10) . . . . ?
N1 Mn1 N12 C11 -175.0(5) . . . . ?
O39 Mn1 N12 C11 -92.8(5) . . . . ?
O51 Mn1 N12 C11 100.4(5) . . . . ?
Mn2 Mn1 N12 C11 -20.5(5) . . . . ?
O49 Mn1 N12 C13 -179.1(4) . . . . ?
O30 Mn1 N12 C13 -9.5(13) . . . . ?
N1 Mn1 N12 C13 1.8(4) . . . . ?
O39 Mn1 N12 C13 84.0(4) . . . . ?
O51 Mn1 N12 C13 -82.8(4) . . . . ?
Mn2 Mn1 N12 C13 156.3(3) . . . . ?
C11 N12 C13 C8 -1.0(8) . . . . ?
Mn1 N12 C13 C8 -178.0(4) . . . . ?
C11 N12 C13 C14 174.3(5) . . . . ?
Mn1 N12 C13 C14 -2.7(6) . . . . ?
C9 C8 C13 N12 0.3(8) . . . . ?
C7 C8 C13 N12 177.9(5) . . . . ?
C9 C8 C13 C14 -174.8(5) . . . . ?
C7 C8 C13 C14 2.8(8) . . . . ?
C2 N1 C14 C5 2.5(8) . . . . ?
Mn1 N1 C14 C5 177.3(4) . . . . ?
C2 N1 C14 C13 -175.4(5) . . . . ?
Mn1 N1 C14 C13 -0.7(6) . . . . ?
C4 C5 C14 N1 -2.1(8) . . . . ?
C6 C5 C14 N1 -179.4(5) . . . . ?
C4 C5 C14 C13 175.8(5) . . . . ?
C6 C5 C14 C13 -1.5(8) . . . . ?
N12 C13 C14 N1 2.3(7) . . . . ?
C8 C13 C14 N1 177.6(5) . . . . ?
N12 C13 C14 C5 -175.7(5) . . . . ?
C8 C13 C14 C5 -0.4(8) . . . . ?
O49 Mn2 N15 C16 164.3(12) . . . . ?
O40 Mn2 N15 C16 -7.6(5) . . . . ?
N26 Mn2 N15 C16 179.6(5) . . . . ?
O29 Mn2 N15 C16 85.5(5) . . . . ?
O50 Mn2 N15 C16 -95.8(5) . . . . ?
Mn1 Mn2 N15 C16 51.5(6) . . . . ?
O49 Mn2 N15 C28 -15.2(16) . . . . ?
O40 Mn2 N15 C28 173.0(4) . . . . ?
N26 Mn2 N15 C28 0.1(4) . . . . ?
O29 Mn2 N15 C28 -94.0(4) . . . . ?
O50 Mn2 N15 C28 84.8(4) . . . . ?
Mn1 Mn2 N15 C28 -128.0(3) . . . . ?
C28 N15 C16 C17 -1.0(8) . . . . ?
Mn2 N15 C16 C17 179.6(4) . . . . ?
N15 C16 C17 C18 0.0(9) . . . . ?
C16 C17 C18 C19 1.7(9) . . . . ?
C17 C18 C19 C28 -2.2(8) . . . . ?
C17 C18 C19 C20 178.7(6) . . . . ?
C18 C19 C20 C21 176.6(6) . . . . ?
C28 C19 C20 C21 -2.5(9) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C20 C21 C22 C27 2.2(9) . . . . ?
C20 C21 C22 C23 -179.4(6) . . . . ?
C27 C22 C23 C24 1.3(8) . . . . ?
C21 C22 C23 C24 -177.1(6) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 N26 -1.5(9) . . . . ?
C24 C25 N26 C27 0.4(8) . . . . ?
C24 C25 N26 Mn2 -175.6(4) . . . . ?
O49 Mn2 N26 C25 -4.2(5) . . . . ?
O40 Mn2 N26 C25 148.9(6) . . . . ?
N15 Mn2 N26 C25 177.8(5) . . . . ?
O29 Mn2 N26 C25 -96.1(5) . . . . ?
O50 Mn2 N26 C25 91.6(5) . . . . ?
Mn1 Mn2 N26 C25 -23.6(5) . . . . ?
O49 Mn2 N26 C27 179.7(4) . . . . ?
O40 Mn2 N26 C27 -27.3(9) . . . . ?
N15 Mn2 N26 C27 1.6(4) . . . . ?
O29 Mn2 N26 C27 87.8(4) . . . . ?
O50 Mn2 N26 C27 -84.6(4) . . . . ?
Mn1 Mn2 N26 C27 160.2(3) . . . . ?
C25 N26 C27 C22 1.7(8) . . . . ?
Mn2 N26 C27 C22 178.3(4) . . . . ?
C25 N26 C27 C28 -179.7(5) . . . . ?
Mn2 N26 C27 C28 -3.2(6) . . . . ?
C23 C22 C27 N26 -2.5(8) . . . . ?
C21 C22 C27 N26 176.0(5) . . . . ?
C23 C22 C27 C28 179.0(5) . . . . ?
C21 C22 C27 C28 -2.5(8) . . . . ?
C16 N15 C28 C19 0.4(8) . . . . ?
Mn2 N15 C28 C19 179.9(4) . . . . ?
C16 N15 C28 C27 178.6(5) . . . . ?
Mn2 N15 C28 C27 -1.9(6) . . . . ?
C18 C19 C28 N15 1.2(8) . . . . ?
C20 C19 C28 N15 -179.6(5) . . . . ?
C18 C19 C28 C27 -177.0(5) . . . . ?
C20 C19 C28 C27 2.2(8) . . . . ?
N26 C27 C28 N15 3.4(7) . . . . ?
C22 C27 C28 N15 -178.0(5) . . . . ?
N26 C27 C28 C19 -178.3(5) . . . . ?
C22 C27 C28 C19 0.3(8) . . . . ?
O49 Mn2 O29 C31 2.3(5) . . . . ?
O40 Mn2 O29 C31 -98.0(5) . . . . ?
N15 Mn2 O29 C31 175.1(5) . . . . ?
N26 Mn2 O29 C31 95.6(5) . . . . ?
O50 Mn2 O29 C31 166.0(10) . . . . ?
Mn1 Mn2 O29 C31 -19.2(4) . . . . ?
O49 Mn1 O30 C31 -26.6(5) . . . . ?
N12 Mn1 O30 C31 163.9(10) . . . . ?
N1 Mn1 O30 C31 152.8(4) . . . . ?
O39 Mn1 O30 C31 70.9(4) . . . . ?
O51 Mn1 O30 C31 -122.8(4) . . . . ?
Mn2 Mn1 O30 C31 -2.3(4) . . . . ?
Mn2 O29 C31 O30 26.5(8) . . . . ?
Mn2 O29 C31 C32 -152.1(4) . . . . ?
Mn1 O30 C31 O29 -12.0(8) . . . . ?
Mn1 O30 C31 C32 166.6(4) . . . . ?
O29 C31 C32 C37 81.8(6) . . . . ?
O30 C31 C32 C37 -97.0(6) . . . . ?
O29 C31 C32 C33 -95.0(7) . . . . ?
O30 C31 C32 C33 86.3(7) . . . . ?
C37 C32 C33 C34 -2.3(9) . . . . ?
C31 C32 C33 C34 174.4(5) . . . . ?
C37 C32 C33 Cl38 166.0(5) . . . . ?
C31 C32 C33 Cl38 -17.2(8) . . . . ?
C32 C33 C34 C35 1.3(10) . . . . ?
Cl38 C33 C34 C35 -166.5(5) . . . . ?
C33 C34 C35 C36 1.2(9) . . . . ?
C34 C35 C36 C37 -2.6(9) . . . . ?
C33 C32 C37 C36 1.0(8) . . . . ?
C31 C32 C37 C36 -175.9(5) . . . . ?
C33 C32 C37 Cl39 -178.2(5) . . . . ?
C31 C32 C37 Cl39 5.0(7) . . . . ?
C35 C36 C37 C32 1.5(9) . . . . ?
C35 C36 C37 Cl39 -179.5(5) . . . . ?
O49 Mn1 O39 C41 -1.2(5) . . . . ?
O30 Mn1 O39 C41 -99.0(4) . . . . ?
N12 Mn1 O39 C41 89.5(4) . . . . ?
N1 Mn1 O39 C41 169.5(5) . . . . ?
O51 Mn1 O39 C41 160.7(6) . . . . ?
Mn2 Mn1 O39 C41 -18.3(4) . . . . ?
O49 Mn2 O40 C41 -24.5(5) . . . . ?
N15 Mn2 O40 C41 154.5(5) . . . . ?
N26 Mn2 O40 C41 -177.1(6) . . . . ?
O29 Mn2 O40 C41 67.8(5) . . . . ?
O50 Mn2 O40 C41 -120.2(5) . . . . ?
Mn1 Mn2 O40 C41 -4.0(4) . . . . ?
Mn1 O39 C41 O40 23.5(8) . . . . ?
Mn1 O39 C41 C42 -156.4(4) . . . . ?
Mn2 O40 C41 O39 -9.1(8) . . . . ?
Mn2 O40 C41 C42 170.9(4) . . . . ?
O39 C41 C42 C47 102.8(7) . . . . ?
O40 C41 C42 C47 -77.1(7) . . . . ?
O39 C41 C42 C43 -74.1(8) . . . . ?
O40 C41 C42 C43 106.0(7) . . . . ?
C47 C42 C43 C44 1.5(10) . . . . ?
C41 C42 C43 C44 178.4(6) . . . . ?
C42 C43 C44 C45 -2.3(10) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
C44 C45 C46 C47 0.2(10) . . . . ?
C43 C42 C47 C46 0.1(10) . . . . ?
C41 C42 C47 C46 -176.8(6) . . . . ?
C43 C42 C47 Cl48 177.2(5) . . . . ?
C41 C42 C47 Cl48 0.3(9) . . . . ?
C45 C46 C47 C42 -0.9(10) . . . . ?
C45 C46 C47 Cl48 -178.0(5) . . . . ?
O30 Mn1 O49 Mn2 58.1(2) . . . . ?
N12 Mn1 O49 Mn2 -123.4(2) . . . . ?
N1 Mn1 O49 Mn2 -117.8(10) . . . . ?
O39 Mn1 O49 Mn2 -36.3(2) . . . . ?
O51 Mn1 O49 Mn2 148.0(2) . . . . ?
O40 Mn2 O49 Mn1 46.3(3) . . . . ?
N15 Mn2 O49 Mn1 -125.5(13) . . . . ?
N26 Mn2 O49 Mn1 -140.6(2) . . . . ?
O29 Mn2 O49 Mn1 -47.0(2) . . . . ?
O50 Mn2 O49 Mn1 135.3(2) . . . . ?
