# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_Compound_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H50 Cu2 Mn2 N6 O21'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1235.86

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41 21 2'
_symmetry_int_tables_number      92
_chemical_absolute_configuration ad

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   20.467(3)
_cell_length_b                   20.467(3)
_cell_length_c                   34.344(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14387(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5056
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'monocromatic synchrotron'
_diffrn_radiation_wavelength     0.73790
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            127126
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.25
_reflns_number_total             15896
_reflns_number_gt                14262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 After partial structure solution, residual electron density indicated
 solvent inclusion, however achieve a solvent model was extremely problematic
 and PLATON SQUEEZE was used.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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.048 -0.042 0.002 5049.3 248.2
2 0.130 0.870 0.250 7.4 0.5
3 0.370 0.370 0.000 7.3 -0.5
4 0.630 0.630 0.500 7.4 -0.6
5 0.870 0.130 0.750 7.2 0.6
_platon_squeeze_details          
;
;

_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^)+(0.1559P)^2^+9.5766P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.088(17)
_refine_ls_number_reflns         15896
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.2218
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.31852(4) 0.13038(4) 0.19785(2) 0.04023(19) Uani 1 1 d . . .
Mn2 Mn 0.11302(4) 0.31028(4) 0.21380(2) 0.04021(19) Uani 1 1 d . . .
Cu1 Cu 0.31323(4) -0.02893(3) -0.079706(19) 0.04476(18) Uani 1 1 d . . .
Cu2 Cu 0.45192(3) 0.17063(4) 0.063902(19) 0.04389(18) Uani 1 1 d . . .
C1 C 0.3448(3) 0.0513(3) 0.03046(14) 0.0397(10) Uani 1 1 d . . .
H1 H 0.3882 0.0381 0.0316 0.048 Uiso 1 1 calc R . .
C2 C 0.3014(3) 0.0219(3) 0.00379(14) 0.0392(11) Uani 1 1 d . . .
C3 C 0.2372(3) 0.0435(3) 0.00110(15) 0.0416(11) Uani 1 1 d . . .
H3 H 0.2096 0.0258 -0.0176 0.050 Uiso 1 1 calc R . .
C4 C 0.2144(3) 0.0911(3) 0.02598(16) 0.0435(12) Uani 1 1 d . . .
H4 H 0.1711 0.1044 0.0244 0.052 Uiso 1 1 calc R . .
C5 C 0.2556(3) 0.1196(3) 0.05362(15) 0.0393(10) Uani 1 1 d . . .
H5 H 0.2395 0.1508 0.0708 0.047 Uiso 1 1 calc R . .
C6 C 0.3219(3) 0.1005(2) 0.05521(15) 0.0377(10) Uani 1 1 d . . .
C7 C 0.3560(3) -0.0764(2) -0.00948(15) 0.0407(11) Uani 1 1 d . . .
C8 C 0.3731(3) -0.1281(3) -0.03915(15) 0.0422(11) Uani 1 1 d . . .
C9 C 0.3582(3) 0.1363(2) 0.11685(15) 0.0387(11) Uani 1 1 d . . .
C10 C 0.4164(3) 0.1630(3) 0.13996(15) 0.0425(11) Uani 1 1 d . . .
C11 C 0.3880(2) 0.1185(3) -0.04589(14) 0.0380(10) Uani 1 1 d . . .
H11 H 0.4183 0.0848 -0.0478 0.046 Uiso 1 1 calc R . .
C12 C 0.3320(2) 0.1186(2) -0.06992(14) 0.0332(9) Uani 1 1 d . . .
C13 C 0.2886(2) 0.1697(3) -0.06623(15) 0.0379(10) Uani 1 1 d . . .
H13 H 0.2513 0.1700 -0.0818 0.046 Uiso 1 1 calc R . .
C14 C 0.2983(3) 0.2200(3) -0.04046(16) 0.0427(11) Uani 1 1 d . . .
H14 H 0.2684 0.2542 -0.0391 0.051 Uiso 1 1 calc R . .
C15 C 0.3541(3) 0.2195(3) -0.01599(16) 0.0396(11) Uani 1 1 d . . .
H15 H 0.3610 0.2527 0.0020 0.048 Uiso 1 1 calc R . .
C16 C 0.3976(2) 0.1688(3) -0.01955(13) 0.0357(10) Uani 1 1 d . . .
C17 C 0.3154(2) 0.0735(3) -0.13283(14) 0.0343(9) Uani 1 1 d . . .
C18 C 0.3068(3) 0.0095(3) -0.15543(15) 0.0410(11) Uani 1 1 d . . .
C19 C 0.5116(2) 0.1663(3) -0.00853(15) 0.0377(10) Uani 1 1 d . . .
C20 C 0.5662(3) 0.1647(3) 0.02265(16) 0.0445(12) Uani 1 1 d . . .
C21 C 0.1893(3) 0.1898(3) 0.21311(15) 0.0410(11) Uani 1 1 d . . .
C22 C 0.2402(3) 0.2475(2) 0.21238(16) 0.0411(11) Uani 1 1 d . . .
C30 C 1.0086(3) 0.1183(3) 0.88133(19) 0.0491(13) Uani 1 1 d . . .
C31 C 1.0646(3) 0.1435(3) 0.86480(17) 0.0473(13) Uani 1 1 d . . .
H31 H 1.0616 0.1755 0.8457 0.057 Uiso 1 1 calc R . .
C32 C 1.1264(3) 0.1208(4) 0.87674(17) 0.0543(15) Uani 1 1 d . . .
H32 H 1.1640 0.1384 0.8658 0.065 Uiso 1 1 calc R . .
C33 C 1.1312(4) 0.0723(4) 0.9048(2) 0.0576(15) Uani 1 1 d . . .
H33 H 1.1718 0.0563 0.9123 0.069 Uiso 1 1 calc R . .
C34 C 1.0766(4) 0.0488(4) 0.9211(3) 0.084(3) Uani 1 1 d . . .
H34 H 1.0802 0.0166 0.9400 0.101 Uiso 1 1 calc R . .
C35 C 1.0165(4) 0.0699(3) 0.9110(2) 0.0594(16) Uani 1 1 d . . .
H35 H 0.9799 0.0528 0.9234 0.071 Uiso 1 1 calc R . .
C36 C 0.9335(5) 0.1389(6) 0.8249(2) 0.093(3) Uani 1 1 d . . .
H36A H 0.8895 0.1506 0.8182 0.111 Uiso 1 1 calc R . .
H36B H 0.9436 0.0969 0.8140 0.111 Uiso 1 1 calc R . .
H36C H 0.9631 0.1709 0.8146 0.111 Uiso 1 1 calc R . .
N5 N 0.9183(2) 0.2020(2) 0.88587(14) 0.0437(10) Uani 1 1 d . . .
C38 C 0.9324(4) 0.2036(5) 0.92863(19) 0.072(2) Uani 1 1 d . . .
H38A H 0.9135 0.1659 0.9408 0.087 Uiso 1 1 calc R . .
H38B H 0.9138 0.2424 0.9398 0.087 Uiso 1 1 calc R . .
H38C H 0.9788 0.2036 0.9327 0.087 Uiso 1 1 calc R . .
C39 C 0.9464(4) 0.2589(3) 0.8666(3) 0.078(2) Uani 1 1 d . . .
H39A H 0.9932 0.2572 0.8685 0.093 Uiso 1 1 calc R . .
H39B H 0.9308 0.2979 0.8791 0.093 Uiso 1 1 calc R . .
H39C H 0.9337 0.2592 0.8397 0.093 Uiso 1 1 calc R . .
C40 C 0.8462(3) 0.2086(4) 0.8817(2) 0.0577(16) Uani 1 1 d . . .
H40A H 0.8250 0.1721 0.8939 0.069 Uiso 1 1 calc R . .
H40B H 0.8349 0.2097 0.8546 0.069 Uiso 1 1 calc R . .
H40C H 0.8320 0.2484 0.8939 0.069 Uiso 1 1 calc R . .
N1 N 0.3240(2) -0.0268(2) -0.02251(13) 0.0433(10) Uani 1 1 d . . .
N2 N 0.3674(2) 0.1319(2) 0.07976(13) 0.0408(9) Uani 1 1 d . . .
N3 N 0.3212(2) 0.0645(2) -0.09486(11) 0.0328(8) Uani 1 1 d . . .
N4 N 0.4524(2) 0.1670(2) 0.00616(12) 0.0371(8) Uani 1 1 d . . .
C37 C 0.9403(3) 0.1363(3) 0.86807(19) 0.0529(14) Uani 1 1 d . . .
H37 H 0.9105 0.1024 0.8777 0.063 Uiso 1 1 calc R . .
O1 O 0.62277(18) 0.1616(2) 0.01049(11) 0.0455(9) Uani 1 1 d . . .
O2 O 0.52798(17) 0.1695(2) -0.04307(11) 0.0431(8) Uani 1 1 d . . .
O1W O 0.4433(2) 0.2828(2) 0.06278(14) 0.0554(10) Uani 1 1 d . . .
O3W O 0.1768(3) 0.8483(2) 0.98031(16) 0.0677(13) Uani 1 1 d . . .
O4 O 0.5494(2) 0.1677(3) 0.05775(11) 0.0537(11) Uani 1 1 d . . .
O4W O 0.7337(4) 0.1460(7) 0.0569(2) 0.143(4) Uani 1 1 d . . .
O5 O 0.2123(2) 0.13348(18) 0.20900(13) 0.0460(9) Uani 1 1 d . . .
O5W O 0.5412(5) 0.3331(4) 0.0125(4) 0.153(5) Uani 1 1 d . . .
O6 O 0.2985(2) 0.23326(19) 0.20693(13) 0.0478(9) Uani 1 1 d . . .
O7 O 0.2193(2) 0.30298(19) 0.22000(13) 0.0482(9) Uani 1 1 d . . .
O8 O 0.1308(2) 0.20500(19) 0.21551(12) 0.0445(8) Uani 1 1 d . . .
O10 O 0.4653(2) 0.1815(2) 0.12044(11) 0.0490(9) Uani 1 1 d . . .
O11 O 0.3984(2) -0.18021(19) -0.02764(11) 0.0489(9) Uani 1 1 d . . .
O13 O 0.3719(2) -0.08821(18) 0.02624(10) 0.0448(9) Uani 1 1 d . . .
O14 O 0.31761(19) 0.12606(18) -0.15126(10) 0.0392(7) Uani 1 1 d . . .
O15 O 0.3016(2) 0.0138(2) -0.19145(10) 0.0443(8) Uani 1 1 d . . .
O16 O 0.3055(2) -0.0431(2) -0.13629(12) 0.0490(9) Uani 1 1 d . . .
O2W O 0.2104(2) -0.0643(2) -0.07580(14) 0.0576(11) Uani 1 1 d . . .
O20 O 0.3570(2) -0.1180(2) -0.07433(11) 0.0520(10) Uani 1 1 d . . .
O23 O 0.4134(2) 0.1638(2) 0.17614(11) 0.0473(9) Uani 1 1 d . . .
O24 O 0.30757(19) 0.11697(18) 0.13624(10) 0.0398(8) Uani 1 1 d . . .
C50 C 0.5022(5) -0.0581(6) 0.8273(3) 0.096(3) Uani 1 1 d . . .
C51 C 0.5355(7) -0.0721(5) 0.8617(3) 0.108(4) Uani 1 1 d . . .
H51 H 0.5580 -0.1115 0.8636 0.129 Uiso 1 1 calc R . .
C52 C 0.5364(8) -0.0301(10) 0.8934(4) 0.152(7) Uani 1 1 d . . .
H52 H 0.5548 -0.0418 0.9171 0.183 Uiso 1 1 calc R . .
C53 C 0.5057(4) 0.0356(5) 0.8867(3) 0.080(2) Uani 1 1 d . . .
H53 H 0.5095 0.0695 0.9046 0.095 Uiso 1 1 calc R . .
C54 C 0.4727(4) 0.0420(5) 0.8537(3) 0.072(2) Uani 1 1 d . . .
H54 H 0.4507 0.0812 0.8499 0.086 Uiso 1 1 calc R . .
C55 C 0.4680(5) -0.0013(4) 0.8261(3) 0.081(2) Uani 1 1 d . . .
H55 H 0.4406 0.0069 0.8051 0.097 Uiso 1 1 calc R . .
C56 C 0.5014(6) -0.0794(6) 0.7577(4) 0.105(3) Uani 1 1 d . . .
H56A H 0.5355 -0.0474 0.7556 0.157 Uiso 1 1 calc R . .
H56B H 0.4597 -0.0582 0.7555 0.157 Uiso 1 1 calc R . .
H56C H 0.5059 -0.1111 0.7373 0.157 Uiso 1 1 calc R . .
N6 N 0.4519(6) -0.1627(6) 0.7989(4) 0.124(4) Uani 1 1 d . . .
C58 C 0.3762(8) -0.1406(10) 0.8033(6) 0.157(7) Uani 1 1 d . . .
H58A H 0.3740 -0.0999 0.8170 0.235 Uiso 1 1 calc R . .
H58B H 0.3526 -0.1734 0.8174 0.235 Uiso 1 1 calc R . .
H58C H 0.3572 -0.1355 0.7779 0.235 Uiso 1 1 calc R . .
C59 C 0.451(3) -0.1757(15) 0.8454(8) 0.47(5) Uani 1 1 d . . .
H59A H 0.4507 -0.1346 0.8589 0.710 Uiso 1 1 calc R . .
H59B H 0.4899 -0.1996 0.8526 0.710 Uiso 1 1 calc R . .
H59C H 0.4133 -0.2005 0.8522 0.710 Uiso 1 1 calc R . .
C60 C 0.4528(9) -0.2245(10) 0.7770(8) 0.234(15) Uani 1 1 d . . .
H60A H 0.4137 -0.2488 0.7825 0.351 Uiso 1 1 calc R . .
H60B H 0.4902 -0.2498 0.7847 0.351 Uiso 1 1 calc R . .
H60C H 0.4552 -0.2154 0.7496 0.351 Uiso 1 1 calc R . .
C57 C 0.5060(6) -0.1129(6) 0.7965(3) 0.092(3) Uani 1 1 d . . .
H57 H 0.5483 -0.1350 0.7985 0.111 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 0.0532(5) 0.0339(4) 0.0336(4) 0.0000(3) 0.0023(3) 0.0034(3)
Mn2 0.0503(4) 0.0398(4) 0.0305(4) -0.0030(3) -0.0065(3) 0.0049(3)
Cu1 0.0641(4) 0.0406(3) 0.0295(3) 0.0022(2) -0.0065(3) -0.0056(3)
Cu2 0.0420(3) 0.0590(4) 0.0307(3) -0.0055(3) 0.0007(3) -0.0053(3)
C1 0.043(3) 0.044(3) 0.032(2) 0.000(2) -0.003(2) -0.005(2)
C2 0.054(3) 0.039(2) 0.025(2) -0.0016(19) 0.004(2) -0.010(2)
C3 0.048(3) 0.044(3) 0.032(2) 0.002(2) -0.006(2) -0.016(2)
C4 0.044(3) 0.045(3) 0.041(3) 0.010(2) 0.001(2) 0.002(2)
C5 0.047(3) 0.035(2) 0.036(2) 0.002(2) -0.002(2) 0.002(2)
C6 0.041(3) 0.034(2) 0.038(2) 0.0005(19) -0.002(2) -0.0034(19)
C7 0.059(3) 0.029(2) 0.034(2) 0.0018(19) -0.003(2) -0.007(2)
C8 0.059(3) 0.037(2) 0.031(2) -0.005(2) -0.001(2) -0.006(2)
C9 0.052(3) 0.035(2) 0.030(2) -0.0024(19) -0.002(2) 0.001(2)
C10 0.046(3) 0.049(3) 0.033(2) -0.005(2) -0.002(2) -0.003(2)
C11 0.034(2) 0.048(3) 0.032(2) 0.006(2) 0.0002(19) 0.000(2)
C12 0.035(2) 0.036(2) 0.029(2) -0.0025(17) 0.0006(18) -0.0094(18)
C13 0.029(2) 0.050(3) 0.035(2) -0.002(2) -0.0035(18) 0.004(2)
C14 0.033(2) 0.058(3) 0.037(2) -0.006(2) 0.002(2) 0.009(2)
C15 0.037(2) 0.041(3) 0.041(3) -0.006(2) 0.000(2) -0.003(2)
C16 0.037(2) 0.049(3) 0.0216(19) 0.0047(19) -0.0066(18) -0.005(2)
C17 0.027(2) 0.046(3) 0.030(2) 0.0004(19) 0.0010(18) -0.0005(18)
C18 0.044(3) 0.045(3) 0.034(2) 0.000(2) 0.005(2) -0.004(2)
C19 0.036(2) 0.044(3) 0.033(2) -0.007(2) -0.0037(19) -0.0057(19)
C20 0.040(3) 0.058(3) 0.035(3) 0.000(2) -0.004(2) -0.010(2)
C21 0.049(3) 0.044(3) 0.031(2) -0.005(2) -0.004(2) -0.001(2)
C22 0.056(3) 0.031(2) 0.036(3) -0.0002(19) -0.007(2) 0.008(2)
C30 0.050(3) 0.041(3) 0.055(3) 0.005(3) 0.003(3) -0.004(2)
C31 0.051(3) 0.052(3) 0.040(3) 0.003(2) 0.000(2) 0.001(2)
C32 0.041(3) 0.083(4) 0.039(3) -0.001(3) 0.003(2) -0.008(3)
C33 0.060(4) 0.059(4) 0.054(4) 0.006(3) -0.010(3) 0.010(3)
C34 0.074(5) 0.064(4) 0.115(7) 0.027(5) 0.031(5) 0.030(4)
C35 0.061(4) 0.050(3) 0.068(4) 0.016(3) 0.003(3) 0.007(3)
C36 0.091(6) 0.125(8) 0.062(5) -0.044(5) -0.033(4) 0.028(6)
N5 0.046(2) 0.044(2) 0.041(2) 0.0040(19) -0.007(2) 0.0020(19)
C38 0.069(4) 0.110(6) 0.038(3) -0.014(4) -0.010(3) 0.040(4)
C39 0.072(5) 0.042(3) 0.120(7) 0.015(4) -0.004(5) -0.006(3)
C40 0.046(3) 0.064(4) 0.064(4) -0.021(3) -0.015(3) 0.007(3)
N1 0.055(3) 0.040(2) 0.035(2) -0.0015(18) -0.0041(19) -0.0006(19)
N2 0.042(2) 0.043(2) 0.037(2) 0.0015(18) 0.0024(18) 0.0025(18)
N3 0.035(2) 0.037(2) 0.0265(18) 0.0027(15) -0.0024(15) -0.0029(16)
N4 0.034(2) 0.045(2) 0.033(2) -0.0016(17) -0.0041(16) -0.0025(16)
C37 0.050(3) 0.059(4) 0.050(3) -0.011(3) -0.002(3) 0.008(3)
O1 0.0332(18) 0.069(3) 0.0344(18) -0.0059(17) 0.0016(14) 0.0031(17)
O2 0.0331(16) 0.061(2) 0.0355(18) -0.0069(16) -0.0011(14) -0.0009(16)
O1W 0.052(2) 0.059(2) 0.055(2) -0.014(2) 0.009(2) -0.0038(19)
O3W 0.078(3) 0.051(2) 0.073(3) 0.015(2) -0.017(3) 0.001(2)
O4 0.048(2) 0.089(3) 0.0246(16) -0.0144(19) -0.0054(15) -0.007(2)
O4W 0.061(4) 0.275(13) 0.093(5) 0.070(7) -0.018(4) -0.016(6)
O5 0.055(2) 0.0320(17) 0.051(2) -0.0038(16) -0.0025(18) -0.0028(15)
O5W 0.168(9) 0.085(5) 0.206(11) -0.019(6) 0.121(8) -0.026(5)
O6 0.050(2) 0.0373(18) 0.056(2) 0.0005(17) 0.0026(18) -0.0009(16)
O7 0.052(2) 0.0381(19) 0.055(2) -0.0032(17) -0.0121(18) 0.0008(16)
O8 0.048(2) 0.0402(19) 0.045(2) -0.0076(16) -0.0051(17) 0.0012(15)
O10 0.046(2) 0.067(3) 0.0341(18) -0.0070(18) 0.0038(16) -0.0080(19)
O11 0.070(3) 0.040(2) 0.0369(19) 0.0079(16) -0.0065(18) -0.0007(18)
O13 0.067(3) 0.0393(19) 0.0281(16) 0.0044(14) -0.0097(17) -0.0052(17)
O14 0.0470(19) 0.0438(19) 0.0269(16) 0.0032(14) 0.0007(14) 0.0044(15)
O15 0.055(2) 0.051(2) 0.0264(17) 0.0009(15) -0.0071(15) 0.0045(17)
O16 0.065(3) 0.046(2) 0.0363(19) -0.0002(16) -0.0036(18) -0.0004(18)
O2W 0.060(3) 0.055(2) 0.058(3) 0.001(2) -0.009(2) -0.006(2)
O20 0.076(3) 0.047(2) 0.0333(19) 0.0031(16) -0.0075(19) -0.001(2)
O23 0.049(2) 0.060(2) 0.0327(18) -0.0047(17) 0.0003(16) -0.0036(18)
O24 0.0445(19) 0.0447(19) 0.0302(16) 0.0005(14) 0.0026(14) -0.0072(15)
C50 0.087(6) 0.100(7) 0.101(7) 0.021(6) -0.017(6) 0.000(5)
C51 0.146(11) 0.072(6) 0.106(8) 0.003(5) -0.057(8) 0.007(6)
C52 0.136(12) 0.202(17) 0.118(10) -0.084(11) -0.054(9) 0.053(11)
C53 0.056(4) 0.106(7) 0.077(5) -0.023(5) 0.017(4) -0.016(4)
C54 0.053(4) 0.088(6) 0.075(5) -0.005(4) 0.011(4) 0.001(4)
C55 0.072(5) 0.072(5) 0.100(6) -0.013(5) -0.012(5) 0.002(4)
C56 0.093(7) 0.111(8) 0.109(8) -0.004(7) 0.004(6) -0.013(6)
N6 0.139(9) 0.100(7) 0.132(9) -0.030(6) 0.004(7) -0.002(6)
C58 0.126(12) 0.163(16) 0.182(16) 0.053(13) 0.037(11) 0.022(11)
C59 1.00(13) 0.20(3) 0.22(3) -0.03(2) -0.35(5) 0.13(5)
C60 0.139(14) 0.186(18) 0.38(4) -0.18(2) -0.101(19) 0.044(13)
C57 0.097(7) 0.111(8) 0.068(5) -0.015(5) 0.005(5) -0.005(6)

_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 O2 2.133(4) 3_545 ?
Mn1 O24 2.145(4) . ?
Mn1 O6 2.168(4) . ?
Mn1 O23 2.189(4) . ?
Mn1 O1 2.195(4) 3_545 ?
Mn1 O5 2.208(4) . ?
Mn2 O13 2.128(4) 5 ?
Mn2 O14 2.170(3) 7 ?
Mn2 O15 2.179(4) 7 ?
Mn2 O8 2.186(4) . ?
Mn2 O7 2.190(4) . ?
Mn2 O11 2.214(4) 5 ?
Cu1 O16 1.971(4) . ?
Cu1 N1 1.977(5) . ?
Cu1 N3 1.988(4) . ?
Cu1 O20 2.039(4) . ?
Cu1 O2W 2.229(5) . ?
Cu2 O10 1.973(4) . ?
Cu2 N2 1.979(5) . ?
Cu2 N4 1.985(4) . ?
Cu2 O4 2.007(4) . ?
Cu2 O1W 2.302(5) . ?
C1 C6 1.398(8) . ?
C1 C2 1.411(7) . ?
C2 C3 1.388(8) . ?
C2 N1 1.422(7) . ?
C3 C4 1.377(8) . ?
C4 C5 1.396(8) . ?
C5 C6 1.415(8) . ?
C6 N2 1.411(7) . ?
C7 N1 1.289(7) . ?
C7 O13 1.292(6) . ?
C7 C8 1.510(7) . ?
C8 O11 1.250(7) . ?
C8 O20 1.270(7) . ?
C9 N2 1.291(7) . ?
C9 O24 1.294(7) . ?
C9 C10 1.532(7) . ?
C10 O23 1.244(7) . ?
C10 O10 1.262(7) . ?
C11 C16 1.384(8) . ?
C11 C12 1.413(7) . ?
C12 C13 1.377(7) . ?
C12 N3 1.418(6) . ?
C13 C14 1.373(8) . ?
C14 C15 1.418(8) . ?
C15 C16 1.373(8) . ?
C16 N4 1.428(6) . ?
C17 O14 1.248(6) . ?
C17 N3 1.323(6) . ?
C17 C18 1.534(7) . ?
C18 O15 1.245(7) . ?
C18 O16 1.261(7) . ?
C19 O2 1.235(6) . ?
C19 N4 1.313(7) . ?
C19 C20 1.549(7) . ?
C20 O1 1.232(7) . ?
C20 O4 1.255(7) . ?
C21 O8 1.240(7) . ?
C21 O5 1.253(7) . ?
C21 C22 1.574(8) . ?
C22 O7 1.242(7) . ?
C22 O6 1.243(7) . ?
C30 C31 1.380(9) . ?
C30 C35 1.431(9) . ?
C30 C37 1.516(9) . ?
C31 C32 1.407(9) . ?
C32 C33 1.388(10) . ?
C33 C34 1.338(12) . ?
C34 C35 1.349(11) . ?
C36 C37 1.491(11) . ?
N5 C39 1.458(9) . ?
N5 C40 1.491(8) . ?
N5 C38 1.497(8) . ?
N5 C37 1.544(8) . ?
O1 Mn1 2.195(4) 4_554 ?
O2 Mn1 2.133(4) 4_554 ?
O11 Mn2 2.214(4) 5_545 ?
O13 Mn2 2.128(4) 5_545 ?
O14 Mn2 2.170(3) 7 ?
O15 Mn2 2.179(4) 7 ?
C50 C55 1.356(15) . ?
C50 C51 1.396(14) . ?
C50 C57 1.544(16) . ?
C51 C52 1.386(16) . ?
C52 C53 1.50(2) . ?
C53 C54 1.327(13) . ?
C54 C55 1.300(12) . ?
C56 C57 1.500(16) . ?
N6 C60 1.473(17) . ?
N6 C57 1.508(16) . ?
N6 C58 1.620(19) . ?
N6 C59 1.62(3) . ?

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
O2 Mn1 O24 91.75(15) 3_545 . ?
O2 Mn1 O6 162.77(16) 3_545 . ?
O24 Mn1 O6 104.26(16) . . ?
O2 Mn1 O23 104.77(16) 3_545 . ?
O24 Mn1 O23 78.28(14) . . ?
O6 Mn1 O23 85.01(16) . . ?
O2 Mn1 O1 76.44(14) 3_545 3_545 ?
O24 Mn1 O1 167.66(15) . 3_545 ?
O6 Mn1 O1 87.88(15) . 3_545 ?
O23 Mn1 O1 101.02(16) . 3_545 ?
O2 Mn1 O5 96.67(15) 3_545 . ?
O24 Mn1 O5 94.12(16) . . ?
O6 Mn1 O5 76.17(15) . . ?
O23 Mn1 O5 157.37(16) . . ?
O1 Mn1 O5 90.86(17) 3_545 . ?
O13 Mn2 O14 94.23(14) 5 7 ?
O13 Mn2 O15 105.74(16) 5 7 ?
O14 Mn2 O15 76.79(14) 7 7 ?
O13 Mn2 O8 159.02(15) 5 . ?
O14 Mn2 O8 94.25(15) 7 . ?
O15 Mn2 O8 94.87(16) 7 . ?
O13 Mn2 O7 84.65(16) 5 . ?
O14 Mn2 O7 88.79(16) 7 . ?
O15 Mn2 O7 162.64(16) 7 . ?
O8 Mn2 O7 76.38(15) . . ?
O13 Mn2 O11 76.72(14) 5 5 ?
O14 Mn2 O11 170.93(15) 7 5 ?
O15 Mn2 O11 104.93(16) 7 5 ?
O8 Mn2 O11 94.46(15) . 5 ?
O7 Mn2 O11 90.84(17) . 5 ?
O16 Cu1 N1 172.63(18) . . ?
O16 Cu1 N3 83.67(16) . . ?
N1 Cu1 N3 103.27(18) . . ?
O16 Cu1 O20 89.61(16) . . ?
N1 Cu1 O20 83.17(18) . . ?
N3 Cu1 O20 147.92(19) . . ?
O16 Cu1 O2W 86.33(18) . . ?
N1 Cu1 O2W 93.0(2) . . ?
N3 Cu1 O2W 113.87(18) . . ?
O20 Cu1 O2W 96.86(19) . . ?
O10 Cu2 N2 83.99(18) . . ?
O10 Cu2 N4 170.68(17) . . ?
N2 Cu2 N4 105.31(18) . . ?
O10 Cu2 O4 88.25(16) . . ?
N2 Cu2 O4 152.3(2) . . ?
N4 Cu2 O4 83.64(16) . . ?
O10 Cu2 O1W 85.08(18) . . ?
N2 Cu2 O1W 109.72(18) . . ?
N4 Cu2 O1W 91.19(17) . . ?
O4 Cu2 O1W 95.97(19) . . ?
C6 C1 C2 119.4(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 N1 119.2(5) . . ?
C1 C2 N1 120.4(5) . . ?
C4 C3 C2 120.3(5) . . ?
C3 C4 C5 120.8(5) . . ?
C4 C5 C6 119.3(5) . . ?
C1 C6 N2 118.1(5) . . ?
C1 C6 C5 119.8(5) . . ?
N2 C6 C5 122.1(5) . . ?
N1 C7 O13 127.2(5) . . ?
N1 C7 C8 115.8(5) . . ?
O13 C7 C8 116.8(5) . . ?
O11 C8 O20 123.2(5) . . ?
O11 C8 C7 118.7(5) . . ?
O20 C8 C7 117.9(5) . . ?
N2 C9 O24 127.1(5) . . ?
N2 C9 C10 115.0(5) . . ?
O24 C9 C10 117.7(4) . . ?
O23 C10 O10 124.5(5) . . ?
O23 C10 C9 118.9(5) . . ?
O10 C10 C9 116.6(5) . . ?
C16 C11 C12 119.7(5) . . ?
C13 C12 C11 118.1(5) . . ?
C13 C12 N3 123.2(4) . . ?
C11 C12 N3 118.6(4) . . ?
C14 C13 C12 122.4(5) . . ?
C13 C14 C15 119.5(5) . . ?
C16 C15 C14 118.4(5) . . ?
C15 C16 C11 121.9(5) . . ?
C15 C16 N4 118.2(5) . . ?
C11 C16 N4 119.8(5) . . ?
O14 C17 N3 128.1(5) . . ?
O14 C17 C18 118.9(4) . . ?
N3 C17 C18 112.9(4) . . ?
O15 C18 O16 125.2(5) . . ?
O15 C18 C17 116.9(5) . . ?
O16 C18 C17 117.9(5) . . ?
O2 C19 N4 128.3(5) . . ?
O2 C19 C20 118.0(4) . . ?
N4 C19 C20 113.6(4) . . ?
O1 C20 O4 125.9(5) . . ?
O1 C20 C19 116.4(5) . . ?
O4 C20 C19 117.7(5) . . ?
O8 C21 O5 127.0(5) . . ?
O8 C21 C22 116.8(5) . . ?
O5 C21 C22 116.1(5) . . ?
O7 C22 O6 125.2(5) . . ?
O7 C22 C21 117.1(5) . . ?
O6 C22 C21 117.5(5) . . ?
C31 C30 C35 117.2(6) . . ?
C31 C30 C37 123.6(6) . . ?
C35 C30 C37 119.1(6) . . ?
C30 C31 C32 120.2(6) . . ?
C33 C32 C31 120.1(6) . . ?
C34 C33 C32 119.2(7) . . ?
C33 C34 C35 122.7(8) . . ?
C34 C35 C30 120.5(7) . . ?
C39 N5 C40 105.9(6) . . ?
C39 N5 C38 110.5(7) . . ?
C40 N5 C38 106.4(5) . . ?
C39 N5 C37 113.7(6) . . ?
C40 N5 C37 109.2(5) . . ?
C38 N5 C37 110.7(5) . . ?
C7 N1 C2 119.8(5) . . ?
C7 N1 Cu1 112.6(4) . . ?
C2 N1 Cu1 127.6(4) . . ?
C9 N2 C6 121.7(5) . . ?
C9 N2 Cu2 111.8(4) . . ?
C6 N2 Cu2 126.5(4) . . ?
C17 N3 C12 120.0(4) . . ?
C17 N3 Cu1 112.7(3) . . ?
C12 N3 Cu1 127.3(3) . . ?
C19 N4 C16 119.2(4) . . ?
C19 N4 Cu2 112.9(3) . . ?
C16 N4 Cu2 127.9(3) . . ?
C36 C37 C30 113.2(6) . . ?
C36 C37 N5 109.6(6) . . ?
C30 C37 N5 111.1(5) . . ?
C20 O1 Mn1 112.9(3) . 4_554 ?
C19 O2 Mn1 114.4(3) . 4_554 ?
C20 O4 Cu2 112.1(3) . . ?
C21 O5 Mn1 114.6(4) . . ?
C22 O6 Mn1 115.5(3) . . ?
C22 O7 Mn2 112.5(4) . . ?
C21 O8 Mn2 114.0(4) . . ?
C10 O10 Cu2 112.3(3) . . ?
C8 O11 Mn2 110.2(4) . 5_545 ?
C7 O13 Mn2 111.8(3) . 5_545 ?
C17 O14 Mn2 113.2(3) . 7 ?
C18 O15 Mn2 114.2(4) . 7 ?
C18 O16 Cu1 112.8(4) . . ?
C8 O20 Cu1 110.3(4) . . ?
C10 O23 Mn1 112.4(4) . . ?
C9 O24 Mn1 112.6(3) . . ?
C55 C50 C51 116.9(12) . . ?
C55 C50 C57 128.9(10) . . ?
C51 C50 C57 114.0(10) . . ?
C52 C51 C50 122.9(12) . . ?
C51 C52 C53 115.5(12) . . ?
C54 C53 C52 115.6(9) . . ?
C55 C54 C53 126.3(10) . . ?
C54 C55 C50 121.6(10) . . ?
C60 N6 C57 122.9(14) . . ?
C60 N6 C58 107.4(13) . . ?
C57 N6 C58 121.3(11) . . ?
C60 N6 C59 111.2(19) . . ?
C57 N6 C59 99.8(19) . . ?
C58 N6 C59 87(2) . . ?
C56 C57 N6 108.1(10) . . ?
C56 C57 C50 105.8(10) . . ?
N6 C57 C50 114.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 941373'