# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Rodolphe Clerac'
_publ_contact_author_email       CLERAC@CRPP-BORDEAUX.CNRS.FR

_publ_section_title              
;
Two-dimensional Assembly of [MnIII2MnII2]
Single-Molecule Magnets and [Cu(pic)2] linking units
(Hpic = Picolinic acid)
;
loop_
_publ_author_name
'Rodolphe Clerac'
'Rodica Ababei'
'Ie-Rang Jeon.'
'Lollita Lecren'
'Yang-Guang Li.'
;
C.Mathoniere
;
'Olivier Roubeau'
'Wolfgang Wernsdorfer'

# Attachment 'compound1.cif'

data_iro4
_database_code_depnum_ccdc_archive 'CCDC 760082'
#TrackingRef 'compound1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H58 Cl4 Cu2 Mn4 N12 O30'
_chemical_formula_weight         1963.86

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.968(2)
_cell_length_b                   12.369(3)
_cell_length_c                   14.349(3)
_cell_angle_alpha                97.20(3)
_cell_angle_beta                 112.67(3)
_cell_angle_gamma                101.36(3)
_cell_volume                     1873.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35843
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_process_details   '(blessing, 1995, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12527
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6493
_reflns_number_gt                4667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS BV, 1997-2004'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+1.7784P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6493
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.57585(6) 0.57976(5) 0.11521(4) 0.02580(18) Uani 1 1 d . . .
Mn2 Mn 0.33679(6) 0.37373(6) 0.07465(4) 0.02676(19) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0297(2) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0376(2) Uani 1 2 d S . .
O1 O 0.1403(3) 0.1251(3) 0.0169(2) 0.0391(8) Uani 1 1 d . . .
O2 O 0.3332(3) 0.2225(3) 0.1298(2) 0.0397(8) Uani 1 1 d . . .
O3 O 0.2867(3) 0.4275(3) 0.2004(2) 0.0430(9) Uani 1 1 d . . .
O4 O 0.4507(3) 0.4968(3) 0.3537(2) 0.0334(7) Uani 1 1 d . . .
O5 O 0.6345(3) 0.6954(3) 0.0582(2) 0.0312(7) Uani 1 1 d . . .
O7 O 0.3977(3) 0.5249(2) 0.0118(2) 0.0265(6) Uani 1 1 d . . .
O9 O 0.5299(3) 0.4547(3) 0.1676(2) 0.0303(7) Uani 1 1 d . . .
N1 N 0.3276(3) 0.4032(3) 0.4515(3) 0.0307(8) Uani 1 1 d . . .
N2 N 0.1079(4) 0.0046(3) 0.1465(3) 0.0348(9) Uani 1 1 d . . .
N3 N 0.5447(3) 0.7288(3) 0.1954(3) 0.0313(9) Uani 1 1 d . . .
N4 N 0.7491(3) 0.5848(3) 0.2296(2) 0.0298(8) Uani 1 1 d . . .
N5 N 0.1617(3) 0.4112(3) -0.0223(3) 0.0317(9) Uani 1 1 d . . .
C5 C 0.2650(4) 0.3820(4) 0.3484(3) 0.0303(10) Uani 1 1 d . . .
C26 C 0.3389(4) 0.4389(4) 0.2959(3) 0.0327(10) Uani 1 1 d . . .
C20 C 0.7487(4) 0.4946(4) 0.2731(3) 0.0318(10) Uani 1 1 d . . .
C6 C 0.2206(4) 0.0814(4) 0.1820(3) 0.0324(10) Uani 1 1 d . . .
C7 C 0.3099(4) 0.1019(4) 0.2823(3) 0.0370(11) Uani 1 1 d . . .
H7A H 0.3874 0.1580 0.3054 0.044 Uiso 1 1 calc R . .
C16 C 0.8586(4) 0.6642(4) 0.2579(3) 0.0347(11) Uani 1 1 d . . .
H16A H 0.8583 0.7285 0.2280 0.042 Uiso 1 1 calc R . .
C29 C 0.6220(4) 0.4139(4) 0.2392(3) 0.0344(11) Uani 1 1 d . . .
H29A H 0.6212 0.3382 0.2065 0.041 Uiso 1 1 calc R . .
H29B H 0.6034 0.4068 0.3000 0.041 Uiso 1 1 calc R . .
C18 C 0.9710(4) 0.5603(5) 0.3712(4) 0.0417(12) Uani 1 1 d . . .
H18A H 1.0481 0.5518 0.4190 0.050 Uiso 1 1 calc R . .
C22 C 0.0704(5) 0.5399(4) -0.1175(4) 0.0396(11) Uani 1 1 d . . .
H22A H 0.0802 0.6095 -0.1388 0.048 Uiso 1 1 calc R . .
C4 C 0.1450(4) 0.3103(4) 0.2961(4) 0.0392(12) Uani 1 1 d . . .
H4A H 0.1020 0.2967 0.2229 0.047 Uiso 1 1 calc R . .
C23 C -0.0477(5) 0.4685(5) -0.1490(4) 0.0443(12) Uani 1 1 d . . .
H23A H -0.1199 0.4881 -0.1928 0.053 Uiso 1 1 calc R . .
C27 C 0.2337(4) 0.1479(4) 0.1034(3) 0.0320(10) Uani 1 1 d . . .
C10 C 0.0821(5) -0.0535(4) 0.2114(4) 0.0438(13) Uani 1 1 d . . .
H10A H 0.0026 -0.1069 0.1875 0.053 Uiso 1 1 calc R . .
C24 C -0.0603(5) 0.3686(5) -0.1164(4) 0.0432(12) Uani 1 1 d . . .
H24A H -0.1407 0.3178 -0.1376 0.052 Uiso 1 1 calc R . .
C8 C 0.2846(5) 0.0395(5) 0.3485(4) 0.0452(13) Uani 1 1 d . . .
H8A H 0.3457 0.0493 0.4173 0.054 Uiso 1 1 calc R . .
C25 C 0.0466(4) 0.3447(4) -0.0527(3) 0.0374(11) Uani 1 1 d . . .
H25A H 0.0380 0.2766 -0.0288 0.045 Uiso 1 1 calc R . .
C3 C 0.0894(5) 0.2588(5) 0.3536(4) 0.0539(15) Uani 1 1 d . . .
H3A H 0.0068 0.2095 0.3203 0.065 Uiso 1 1 calc R . .
C19 C 0.8593(4) 0.4789(5) 0.3441(4) 0.0415(12) Uani 1 1 d . . .
H19A H 0.8583 0.4141 0.3733 0.050 Uiso 1 1 calc R . .
C2 C 0.1547(5) 0.2797(5) 0.4591(4) 0.0544(15) Uani 1 1 d . . .
H2A H 0.1184 0.2439 0.4995 0.065 Uiso 1 1 calc R . .
C21 C 0.1752(4) 0.5095(4) -0.0543(3) 0.0327(10) Uani 1 1 d . . .
C30 C 0.3063(4) 0.5856(4) -0.0148(4) 0.0352(11) Uani 1 1 d . . .
H30A H 0.3129 0.6256 -0.0689 0.042 Uiso 1 1 calc R . .
H30B H 0.3228 0.6432 0.0468 0.042 Uiso 1 1 calc R . .
C9 C 0.1685(5) -0.0376(5) 0.3125(4) 0.0505(14) Uani 1 1 d . . .
H9A H 0.1480 -0.0798 0.3574 0.061 Uiso 1 1 calc R . .
C17 C 0.9689(5) 0.6540(5) 0.3280(4) 0.0423(13) Uani 1 1 d . . .
H17A H 1.0445 0.7112 0.3473 0.051 Uiso 1 1 calc R . .
C1 C 0.2733(5) 0.3531(5) 0.5060(4) 0.0419(12) Uani 1 1 d . . .
H1A H 0.3175 0.3684 0.5793 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.65846(10) 0.27729(10) -0.49158(8) 0.0348(3) Uani 1 1 d . . .
Cl2 Cl -0.19566(13) 0.11850(12) 0.09377(12) 0.0584(4) Uani 1 1 d . . .
O10 O 0.6244(4) 0.1568(3) -0.5033(3) 0.0549(10) Uani 1 1 d . . .
O11 O 0.7257(4) 0.3322(4) -0.3838(3) 0.0586(11) Uani 1 1 d . . .
O12 O 0.7357(4) 0.3071(4) -0.5442(3) 0.0650(12) Uani 1 1 d . . .
O14 O -0.0946(4) 0.1525(4) 0.0647(3) 0.0635(11) Uani 1 1 d . . .
O13 O 0.5456(4) 0.3119(3) -0.5351(3) 0.0632(12) Uani 1 1 d . . .
O15 O -0.2143(5) 0.2129(4) 0.1456(4) 0.0796(14) Uani 1 1 d . . .
O16 O -0.1577(4) 0.0483(3) 0.1682(3) 0.0624(11) Uani 1 1 d . . .
O17 O -0.3067(4) 0.0535(4) 0.0072(4) 0.0839(15) Uani 1 1 d . . .
C31 C -0.1686(6) 0.0908(5) 0.4034(5) 0.0593(16) Uani 1 1 d . . .
H31A H -0.1979 0.1171 0.3386 0.071 Uiso 1 1 calc R . .
H31B H -0.0972 0.1496 0.4571 0.071 Uiso 1 1 calc R . .
H31C H -0.2369 0.0747 0.4255 0.071 Uiso 1 1 calc R . .
C32 C -0.1303(6) -0.0099(6) 0.3872(5) 0.0604(16) Uani 1 1 d . . .
N6 N -0.0972(7) -0.0882(6) 0.3756(5) 0.0863(19) Uani 1 1 d . . .
C15 C 0.5699(4) 0.8198(4) 0.1575(3) 0.0344(11) Uani 1 1 d . . .
C11 C 0.5007(5) 0.7381(5) 0.2693(4) 0.0406(12) Uani 1 1 d . . .
H11A H 0.4797 0.6732 0.2945 0.049 Uiso 1 1 calc R . .
C28 C 0.6137(5) 0.8036(4) 0.0747(4) 0.0427(12) Uani 1 1 d . . .
H28A H 0.5500 0.8129 0.0095 0.051 Uiso 1 1 calc R . .
H28B H 0.6927 0.8625 0.0937 0.051 Uiso 1 1 calc R . .
C14 C 0.5548(5) 0.9228(4) 0.1924(4) 0.0442(12) Uani 1 1 d . . .
H14A H 0.5729 0.9860 0.1641 0.053 Uiso 1 1 calc R . .
C13 C 0.5123(6) 0.9318(5) 0.2702(5) 0.0550(14) Uani 1 1 d . . .
H13A H 0.5018 1.0017 0.2964 0.066 Uiso 1 1 calc R . .
C12 C 0.4857(6) 0.8382(5) 0.3085(4) 0.0525(14) Uani 1 1 d . . .
H12A H 0.4571 0.8430 0.3618 0.063 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0204(3) 0.0295(4) 0.0189(3) 0.0042(3) 0.0055(2) -0.0053(3)
Mn2 0.0192(3) 0.0340(4) 0.0195(3) 0.0054(3) 0.0068(2) -0.0060(3)
Cu1 0.0223(4) 0.0404(5) 0.0194(4) 0.0047(3) 0.0068(3) -0.0016(3)
Cu2 0.0288(4) 0.0421(5) 0.0268(4) 0.0123(3) 0.0044(3) -0.0104(4)
O1 0.0306(17) 0.047(2) 0.0294(17) 0.0152(14) 0.0077(14) -0.0066(15)
O2 0.0293(18) 0.0405(19) 0.0393(18) 0.0116(15) 0.0113(14) -0.0071(15)
O3 0.0280(17) 0.074(3) 0.0221(16) 0.0066(15) 0.0085(13) 0.0109(17)
O4 0.0255(17) 0.047(2) 0.0230(15) 0.0075(13) 0.0099(13) 0.0005(15)
O5 0.0302(17) 0.0309(18) 0.0266(15) 0.0048(13) 0.0125(13) -0.0051(13)
O7 0.0189(14) 0.0308(16) 0.0223(14) 0.0049(12) 0.0057(11) -0.0027(12)
O9 0.0208(15) 0.0394(18) 0.0217(14) 0.0100(13) 0.0039(12) -0.0029(13)
N1 0.0254(19) 0.039(2) 0.0245(18) 0.0039(15) 0.0113(15) 0.0015(16)
N2 0.032(2) 0.035(2) 0.0300(19) 0.0078(16) 0.0114(16) -0.0047(17)
N3 0.028(2) 0.032(2) 0.0251(18) 0.0052(15) 0.0098(15) -0.0066(16)
N4 0.027(2) 0.035(2) 0.0202(17) 0.0054(15) 0.0088(15) -0.0038(16)
N5 0.029(2) 0.041(2) 0.0210(17) 0.0061(16) 0.0091(15) 0.0063(18)
C5 0.025(2) 0.037(3) 0.028(2) 0.0047(19) 0.0109(18) 0.009(2)
C26 0.029(3) 0.041(3) 0.023(2) 0.0008(19) 0.0095(19) 0.006(2)
C20 0.024(2) 0.042(3) 0.023(2) 0.0077(19) 0.0081(18) -0.001(2)
C6 0.028(2) 0.035(3) 0.029(2) 0.0076(19) 0.0102(19) 0.000(2)
C7 0.027(2) 0.040(3) 0.033(2) 0.008(2) 0.0055(19) 0.000(2)
C16 0.026(2) 0.040(3) 0.026(2) -0.0003(19) 0.0083(19) -0.005(2)
C29 0.022(2) 0.046(3) 0.030(2) 0.014(2) 0.0080(18) 0.000(2)
C18 0.025(2) 0.061(3) 0.029(2) 0.010(2) 0.0043(19) 0.003(2)
C22 0.037(3) 0.040(3) 0.038(3) 0.009(2) 0.013(2) 0.008(2)
C4 0.026(2) 0.046(3) 0.034(2) 0.000(2) 0.009(2) -0.002(2)
C23 0.029(3) 0.051(3) 0.042(3) 0.007(2) 0.006(2) 0.009(2)
C27 0.032(3) 0.032(3) 0.029(2) 0.0088(19) 0.013(2) 0.000(2)
C10 0.037(3) 0.047(3) 0.036(3) 0.014(2) 0.010(2) -0.007(2)
C24 0.039(3) 0.050(3) 0.035(3) 0.000(2) 0.017(2) 0.006(2)
C8 0.044(3) 0.047(3) 0.031(2) 0.012(2) 0.007(2) 0.001(2)
C25 0.032(3) 0.048(3) 0.030(2) 0.006(2) 0.016(2) 0.002(2)
C3 0.031(3) 0.063(4) 0.051(3) 0.006(3) 0.012(2) -0.009(3)
C19 0.030(3) 0.056(3) 0.031(2) 0.016(2) 0.009(2) -0.001(2)
C2 0.038(3) 0.065(4) 0.053(3) 0.015(3) 0.021(3) -0.010(3)
C21 0.034(3) 0.036(3) 0.025(2) 0.0038(19) 0.0111(19) 0.006(2)
C30 0.030(3) 0.034(3) 0.037(2) 0.010(2) 0.010(2) 0.004(2)
C9 0.054(3) 0.052(3) 0.036(3) 0.021(2) 0.017(2) -0.006(3)
C17 0.030(3) 0.052(3) 0.030(2) -0.002(2) 0.011(2) -0.011(2)
C1 0.034(3) 0.053(3) 0.034(3) 0.014(2) 0.014(2) 0.000(2)
Cl1 0.0255(6) 0.0384(7) 0.0351(6) 0.0069(5) 0.0099(4) 0.0035(5)
Cl2 0.0445(8) 0.0454(8) 0.0713(9) 0.0068(7) 0.0202(7) -0.0057(6)
O10 0.068(3) 0.041(2) 0.068(2) 0.0177(19) 0.043(2) 0.0115(19)
O11 0.044(2) 0.079(3) 0.0360(19) 0.0009(18) 0.0062(17) 0.011(2)
O12 0.056(3) 0.076(3) 0.061(2) 0.023(2) 0.033(2) -0.006(2)
O14 0.051(2) 0.064(3) 0.063(2) 0.009(2) 0.027(2) -0.012(2)
O13 0.036(2) 0.053(2) 0.068(3) -0.012(2) -0.0051(18) 0.0140(19)
O15 0.080(3) 0.059(3) 0.129(4) 0.034(3) 0.063(3) 0.031(3)
O16 0.072(3) 0.054(2) 0.053(2) 0.0234(19) 0.021(2) 0.004(2)
O17 0.046(3) 0.088(3) 0.076(3) 0.028(3) -0.006(2) -0.012(2)
C31 0.053(4) 0.064(4) 0.056(3) -0.002(3) 0.030(3) 0.002(3)
C32 0.060(4) 0.063(4) 0.047(3) -0.001(3) 0.016(3) 0.014(3)
N6 0.095(5) 0.073(4) 0.073(4) 0.001(3) 0.019(3) 0.029(4)
C15 0.026(2) 0.039(3) 0.028(2) 0.003(2) 0.0073(19) -0.003(2)
C11 0.036(3) 0.049(3) 0.036(3) 0.011(2) 0.017(2) 0.002(2)
C28 0.059(3) 0.027(3) 0.044(3) 0.006(2) 0.031(3) -0.002(2)
C14 0.043(3) 0.040(3) 0.052(3) 0.015(2) 0.022(2) 0.009(2)
C13 0.058(4) 0.049(4) 0.068(4) 0.008(3) 0.037(3) 0.017(3)
C12 0.058(4) 0.059(4) 0.056(3) 0.015(3) 0.039(3) 0.015(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1 O9 1.880(3) . ?
Mn1 O5 1.883(3) . ?
Mn1 O7 1.987(3) . ?
Mn1 N4 2.073(4) . ?
Mn1 N3 2.220(4) . ?
Mn1 O7 2.261(3) 2_665 ?
Mn1 Mn1 3.232(2) 2_665 ?
Mn1 Mn2 3.2390(15) . ?
Mn2 O2 2.120(3) . ?
Mn2 O9 2.121(3) . ?
Mn2 O5 2.167(3) 2_665 ?
Mn2 O3 2.179(3) . ?
Mn2 N5 2.200(4) . ?
Mn2 O7 2.288(3) . ?
Cu1 O4 1.942(3) . ?
Cu1 O4 1.942(3) 2_666 ?
Cu1 N1 1.971(4) . ?
Cu1 N1 1.971(4) 2_666 ?
Cu2 O1 1.960(3) 2 ?
Cu2 O1 1.960(3) . ?
Cu2 N2 1.985(4) 2 ?
Cu2 N2 1.985(4) . ?
O1 C27 1.260(5) . ?
O2 C27 1.243(5) . ?
O3 C26 1.243(5) . ?
O4 C26 1.269(5) . ?
O5 C28 1.417(6) . ?
O5 Mn2 2.167(3) 2_665 ?
O7 C30 1.406(6) . ?
O7 Mn1 2.261(3) 2_665 ?
O9 C29 1.416(5) . ?
N1 C1 1.332(6) . ?
N1 C5 1.338(5) . ?
N2 C10 1.335(6) . ?
N2 C6 1.351(6) . ?
N3 C15 1.341(6) . ?
N3 C11 1.355(6) . ?
N4 C20 1.345(6) . ?
N4 C16 1.353(6) . ?
N5 C25 1.328(6) . ?
N5 C21 1.355(6) . ?
C5 C4 1.383(6) . ?
C5 C26 1.498(6) . ?
C20 C19 1.392(7) . ?
C20 C29 1.499(6) . ?
C6 C7 1.376(6) . ?
C6 C27 1.513(6) . ?
C7 C8 1.381(7) . ?
C7 H7A 0.9500 . ?
C16 C17 1.358(7) . ?
C16 H16A 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C18 C17 1.381(7) . ?
C18 C19 1.386(7) . ?
C18 H18A 0.9500 . ?
C22 C23 1.378(7) . ?
C22 C21 1.389(7) . ?
C22 H22A 0.9500 . ?
C4 C3 1.385(7) . ?
C4 H4A 0.9500 . ?
C23 C24 1.376(8) . ?
C23 H23A 0.9500 . ?
C10 C9 1.380(7) . ?
C10 H10A 0.9500 . ?
C24 C25 1.370(7) . ?
C24 H24A 0.9500 . ?
C8 C9 1.382(7) . ?
C8 H8A 0.9500 . ?
C25 H25A 0.9500 . ?
C3 C2 1.371(8) . ?
C3 H3A 0.9500 . ?
C19 H19A 0.9500 . ?
C2 C1 1.376(7) . ?
C2 H2A 0.9500 . ?
C21 C30 1.507(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C9 H9A 0.9500 . ?
C17 H17A 0.9500 . ?
C1 H1A 0.9500 . ?
Cl1 O12 1.426(4) . ?
Cl1 O13 1.430(4) . ?
Cl1 O10 1.436(4) . ?
Cl1 O11 1.436(4) . ?
Cl2 O15 1.407(5) . ?
Cl2 O17 1.419(4) . ?
Cl2 O14 1.430(4) . ?
Cl2 O16 1.453(4) . ?
C31 C32 1.432(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N6 1.132(9) . ?
C15 C14 1.381(7) . ?
C15 C28 1.479(7) . ?
C11 C12 1.368(8) . ?
C11 H11A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C14 C13 1.396(8) . ?
C14 H14A 0.9500 . ?
C13 C12 1.375(8) . ?
C13 H13A 0.9500 . ?
C12 H12A 0.9500 . ?

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
O9 Mn1 O5 172.95(14) . . ?
O9 Mn1 O7 82.88(12) . . ?
O5 Mn1 O7 99.73(12) . . ?
O9 Mn1 N4 79.73(13) . . ?
O5 Mn1 N4 96.91(14) . . ?
O7 Mn1 N4 161.69(13) . . ?
O9 Mn1 N3 108.04(13) . . ?
O5 Mn1 N3 78.45(13) . . ?
O7 Mn1 N3 93.46(13) . . ?
N4 Mn1 N3 97.33(14) . . ?
O9 Mn1 O7 93.97(12) . 2_665 ?
O5 Mn1 O7 80.04(12) . 2_665 ?
O7 Mn1 O7 81.12(13) . 2_665 ?
N4 Mn1 O7 94.35(13) . 2_665 ?
N3 Mn1 O7 156.57(12) . 2_665 ?
O9 Mn1 Mn1 88.41(9) . 2_665 ?
O5 Mn1 Mn1 89.02(9) . 2_665 ?
O7 Mn1 Mn1 43.72(9) . 2_665 ?
N4 Mn1 Mn1 129.54(11) . 2_665 ?
N3 Mn1 Mn1 132.76(10) . 2_665 ?
O7 Mn1 Mn1 37.40(7) 2_665 2_665 ?
O9 Mn1 Mn2 38.53(9) . . ?
O5 Mn1 Mn2 143.76(9) . . ?
O7 Mn1 Mn2 44.35(8) . . ?
N4 Mn1 Mn2 118.13(10) . . ?
N3 Mn1 Mn2 104.18(10) . . ?
O7 Mn1 Mn2 87.90(8) 2_665 . ?
Mn1 Mn1 Mn2 62.27(4) 2_665 . ?
O2 Mn2 O9 96.74(12) . . ?
O2 Mn2 O5 93.80(13) . 2_665 ?
O9 Mn2 O5 94.74(12) . 2_665 ?
O2 Mn2 O3 82.98(14) . . ?
O9 Mn2 O3 91.64(12) . . ?
O5 Mn2 O3 173.16(12) 2_665 . ?
O2 Mn2 N5 121.02(14) . . ?
O9 Mn2 N5 140.82(14) . . ?
O5 Mn2 N5 92.91(13) 2_665 . ?
O3 Mn2 N5 83.65(13) . . ?
O2 Mn2 O7 161.29(12) . . ?
O9 Mn2 O7 70.88(11) . . ?
O5 Mn2 O7 73.92(11) 2_665 . ?
O3 Mn2 O7 110.64(13) . . ?
N5 Mn2 O7 74.55(12) . . ?
O2 Mn2 Mn1 129.13(9) . . ?
O9 Mn2 Mn1 33.51(8) . . ?
O5 Mn2 Mn1 84.26(8) 2_665 . ?
O3 Mn2 Mn1 102.46(10) . . ?
N5 Mn2 Mn1 109.84(11) . . ?
O7 Mn2 Mn1 37.38(7) . . ?
O4 Cu1 O4 180.000(1) . 2_666 ?
O4 Cu1 N1 83.64(14) . . ?
O4 Cu1 N1 96.36(14) 2_666 . ?
O4 Cu1 N1 96.36(14) . 2_666 ?
O4 Cu1 N1 83.64(14) 2_666 2_666 ?
N1 Cu1 N1 180.0 . 2_666 ?
O1 Cu2 O1 180.0(2) 2 . ?
O1 Cu2 N2 83.15(14) 2 2 ?
O1 Cu2 N2 96.85(14) . 2 ?
O1 Cu2 N2 96.85(14) 2 . ?
O1 Cu2 N2 83.15(14) . . ?
N2 Cu2 N2 180.0(2) 2 . ?
C27 O1 Cu2 114.5(3) . . ?
C27 O2 Mn2 121.9(3) . . ?
C26 O3 Mn2 133.5(3) . . ?
C26 O4 Cu1 114.0(3) . . ?
C28 O5 Mn1 121.2(3) . . ?
C28 O5 Mn2 123.2(3) . 2_665 ?
Mn1 O5 Mn2 111.23(15) . 2_665 ?
C30 O7 Mn1 128.1(3) . . ?
C30 O7 Mn1 119.4(3) . 2_665 ?
Mn1 O7 Mn1 98.88(13) . 2_665 ?
C30 O7 Mn2 110.9(2) . . ?
Mn1 O7 Mn2 98.27(12) . . ?
Mn1 O7 Mn2 94.71(11) 2_665 . ?
C29 O9 Mn1 121.1(2) . . ?
C29 O9 Mn2 129.2(3) . . ?
Mn1 O9 Mn2 107.95(13) . . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Cu1 128.8(3) . . ?
C5 N1 Cu1 111.9(3) . . ?
C10 N2 C6 118.7(4) . . ?
C10 N2 Cu2 129.2(3) . . ?
C6 N2 Cu2 112.1(3) . . ?
C15 N3 C11 118.6(4) . . ?
C15 N3 Mn1 110.9(3) . . ?
C11 N3 Mn1 130.5(3) . . ?
C20 N4 C16 119.4(4) . . ?
C20 N4 Mn1 113.9(3) . . ?
C16 N4 Mn1 126.5(3) . . ?
C25 N5 C21 118.7(4) . . ?
C25 N5 Mn2 125.3(3) . . ?
C21 N5 Mn2 116.0(3) . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C26 113.8(4) . . ?
C4 C5 C26 123.9(4) . . ?
O3 C26 O4 125.0(4) . . ?
O3 C26 C5 118.4(4) . . ?
O4 C26 C5 116.6(4) . . ?
N4 C20 C19 121.5(4) . . ?
N4 C20 C29 115.1(4) . . ?
C19 C20 C29 123.4(4) . . ?
N2 C6 C7 122.7(4) . . ?
N2 C6 C27 113.3(4) . . ?
C7 C6 C27 123.9(4) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
N4 C16 C17 121.5(5) . . ?
N4 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
O9 C29 C20 109.2(4) . . ?
O9 C29 H29A 109.8 . . ?
C20 C29 H29A 109.8 . . ?
O9 C29 H29B 109.8 . . ?
C20 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C17 C18 C19 119.3(5) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
O2 C27 O1 125.2(4) . . ?
O2 C27 C6 118.0(4) . . ?
O1 C27 C6 116.8(4) . . ?
N2 C10 C9 121.3(4) . . ?
N2 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 H8A 120.8 . . ?
C9 C8 H8A 120.8 . . ?
N5 C25 C24 123.8(5) . . ?
N5 C25 H25A 118.1 . . ?
C24 C25 H25A 118.1 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C18 C19 C20 118.4(5) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
N5 C21 C22 120.5(4) . . ?
N5 C21 C30 117.5(4) . . ?
C22 C21 C30 122.0(4) . . ?
O7 C30 C21 112.0(4) . . ?
O7 C30 H30A 109.2 . . ?
C21 C30 H30A 109.2 . . ?
O7 C30 H30B 109.2 . . ?
C21 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
O12 Cl1 O13 110.1(3) . . ?
O12 Cl1 O10 109.7(3) . . ?
O13 Cl1 O10 108.1(3) . . ?
O12 Cl1 O11 109.4(3) . . ?
O13 Cl1 O11 109.3(2) . . ?
O10 Cl1 O11 110.2(3) . . ?
O15 Cl2 O17 112.5(3) . . ?
O15 Cl2 O14 110.6(3) . . ?
O17 Cl2 O14 111.3(3) . . ?
O15 Cl2 O16 106.4(3) . . ?
O17 Cl2 O16 108.4(3) . . ?
O14 Cl2 O16 107.3(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C31 178.4(8) . . ?
N3 C15 C14 122.4(4) . . ?
N3 C15 C28 116.2(4) . . ?
C14 C15 C28 121.4(4) . . ?
N3 C11 C12 122.0(5) . . ?
N3 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
O5 C28 C15 111.9(4) . . ?
O5 C28 H28A 109.2 . . ?
C15 C28 H28A 109.2 . . ?
O5 C28 H28B 109.2 . . ?
C15 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C15 C14 C13 118.3(5) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.090