# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H78 Mn5 N32 O30'
_chemical_formula_weight         2098.32

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'
Mn Mn 0.3368 0.7283 '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'

_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                   11.5037(19)
_cell_length_b                   12.472(2)
_cell_length_c                   16.387(3)
_cell_angle_alpha                77.007(5)
_cell_angle_beta                 76.790(5)
_cell_angle_gamma                81.216(5)
_cell_volume                     2217.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1075
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28067
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8642
_reflns_number_gt                7098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0859P)²+2.7728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8642
_refine_ls_number_parameters     651
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.02416(4) 0.11467(4) 0.41781(3) 0.02872(14) Uani 1 1 d . . .
Mn2 Mn -0.05302(4) 0.29590(4) 0.21639(3) 0.02923(14) Uani 1 1 d . . .
Mn3 Mn 0.0000 0.5000 0.0000 0.03657(19) Uani 1 2 d S . .
N1 N 0.1298(3) -0.0279(2) 0.48850(17) 0.0369(6) Uani 1 1 d . . .
N2 N 0.2158(3) -0.0125(3) 0.5108(2) 0.0529(8) Uani 1 1 d . . .
N3 N 0.3002(4) 0.0018(6) 0.5322(3) 0.1026(19) Uani 1 1 d . . .
N4 N 0.0342(3) 0.2239(3) 0.5036(2) 0.0496(8) Uani 1 1 d . . .
N5 N 0.0860(3) 0.3021(3) 0.49055(19) 0.0433(7) Uani 1 1 d . . .
N6 N 0.1341(4) 0.3806(3) 0.4807(3) 0.0762(12) Uani 1 1 d . . .
N7 N -0.1033(3) 0.2441(3) 0.35860(18) 0.0422(7) Uani 1 1 d . . .
N8 N -0.1931(4) 0.2800(4) 0.3965(2) 0.0842(15) Uani 1 1 d . . .
N9 N -0.2827(7) 0.3144(9) 0.4342(4) 0.197(5) Uani 1 1 d . . .
N10 N -0.0030(3) 0.3264(2) 0.07485(18) 0.0403(7) Uani 1 1 d . . .
N11 N -0.0124(4) 0.2548(3) 0.0402(2) 0.0600(10) Uani 1 1 d . . .
N12 N -0.0244(7) 0.1849(4) 0.0064(3) 0.110(2) Uani 1 1 d . . .
N13 N 0.1559(2) 0.7098(2) 0.31847(17) 0.0312(6) Uani 1 1 d . . .
N14 N 0.4899(3) 0.4440(2) 0.2627(2) 0.0426(7) Uani 1 1 d . . .
N15 N 0.4515(3) 1.0402(2) 0.2723(2) 0.0462(8) Uani 1 1 d . . .
N16 N 0.7943(2) 0.7864(2) 0.2149(2) 0.0395(7) Uani 1 1 d . . .
O1 O 0.1861(2) 0.17906(19) 0.33666(15) 0.0378(5) Uani 1 1 d . . .
O2 O 0.1314(2) 0.3032(2) 0.22652(17) 0.0476(6) Uani 1 1 d . . .
O3 O -0.0732(2) 0.46788(19) 0.22725(16) 0.0399(5) Uani 1 1 d . . .
O4 O 0.0315(3) 0.5581(3) 0.10558(17) 0.0655(9) Uani 1 1 d . . .
O5 O -0.1954(3) 0.5245(3) 0.0483(2) 0.0668(8) Uani 1 1 d D . .
H5 H -0.196(6) 0.516(6) 0.000(2) 0.100 Uiso 1 1 d D . .
O6 O 0.9735(3) 1.12187(19) 0.21039(15) 0.0461(6) Uani 1 1 d . . .
O7 O 1.0104(2) 1.01058(19) 0.33109(16) 0.0429(6) Uani 1 1 d . . .
O8 O 0.6925(3) 1.3362(3) 0.0974(2) 0.0775(11) Uani 1 1 d . . .
O9 O 0.7587(2) 1.2954(2) 0.21837(17) 0.0488(6) Uani 1 1 d . . .
C1 C 0.1968(3) 0.2633(3) 0.2791(2) 0.0318(7) Uani 1 1 d . . .
C2 C 0.3031(3) 0.3266(2) 0.2725(2) 0.0302(6) Uani 1 1 d . . .
C3 C 0.3638(3) 0.3073(3) 0.3386(2) 0.0372(7) Uani 1 1 d . . .
H3 H 0.3420 0.2535 0.3871 0.045 Uiso 1 1 calc R . .
C4 C 0.4566(3) 0.3679(3) 0.3326(3) 0.0419(8) Uani 1 1 d . . .
H4 H 0.4967 0.3559 0.3777 0.050 Uiso 1 1 calc R . .
C5 C 0.4329(3) 0.4637(3) 0.1964(3) 0.0471(9) Uani 1 1 d . . .
H5A H 0.4579 0.5163 0.1478 0.056 Uiso 1 1 calc R . .
C6 C 0.3388(3) 0.4067(3) 0.2004(2) 0.0410(8) Uani 1 1 d . . .
H6 H 0.2988 0.4213 0.1552 0.049 Uiso 1 1 calc R . .
C7 C 0.5838(3) 0.5150(3) 0.2592(3) 0.0540(11) Uani 1 1 d . . .
H7A H 0.6389 0.5204 0.2042 0.065 Uiso 1 1 calc R . .
H7B H 0.6292 0.4819 0.3034 0.065 Uiso 1 1 calc R . .
C8 C 0.5271(3) 0.6303(3) 0.2719(2) 0.0369(8) Uani 1 1 d . . .
C9 C 0.4084(3) 0.6499(3) 0.3108(2) 0.0397(8) Uani 1 1 d . . .
H9 H 0.3627 0.5904 0.3306 0.048 Uiso 1 1 calc R . .
C10 C 0.3541(3) 0.7540(3) 0.3218(2) 0.0305(6) Uani 1 1 d . . .
C11 C 0.2214(3) 0.7673(3) 0.3617(2) 0.0368(7) Uani 1 1 d . . .
H11A H 0.2088 0.7356 0.4223 0.044 Uiso 1 1 calc R . .
H11B H 0.1916 0.8452 0.3547 0.044 Uiso 1 1 calc R . .
C12 C 0.1044(3) 0.6187(3) 0.3611(2) 0.0347(7) Uani 1 1 d . . .
H12 H 0.1053 0.5934 0.4189 0.042 Uiso 1 1 calc R . .
C13 C 0.0498(3) 0.5625(3) 0.3192(2) 0.0354(7) Uani 1 1 d . . .
H13 H 0.0114 0.5006 0.3490 0.042 Uiso 1 1 calc R . .
C14 C 0.0523(3) 0.5982(3) 0.2330(2) 0.0309(6) Uani 1 1 d . . .
C15 C -0.0021(3) 0.5352(3) 0.1843(2) 0.0368(7) Uani 1 1 d . . .
C16 C 0.1068(3) 0.6927(3) 0.1906(2) 0.0386(8) Uani 1 1 d . . .
H16 H 0.1093 0.7182 0.1325 0.046 Uiso 1 1 calc R . .
C17 C 0.1569(3) 0.7479(3) 0.2346(2) 0.0387(8) Uani 1 1 d . . .
H17 H 0.1918 0.8123 0.2066 0.046 Uiso 1 1 calc R . .
C18 C 0.4226(3) 0.8424(3) 0.2945(2) 0.0338(7) Uani 1 1 d . . .
C19 C 0.3655(4) 0.9565(3) 0.3087(3) 0.0577(12) Uani 1 1 d . . .
H19A H 0.2959 0.9772 0.2822 0.069 Uiso 1 1 calc R . .
H19B H 0.3384 0.9545 0.3696 0.069 Uiso 1 1 calc R . .
C20 C 0.4561(4) 1.0959(3) 0.1929(3) 0.0526(10) Uani 1 1 d . . .
H20 H 0.4041 1.0830 0.1611 0.063 Uiso 1 1 calc R . .
C21 C 0.5369(4) 1.1727(3) 0.1568(3) 0.0489(9) Uani 1 1 d . . .
H21 H 0.5394 1.2120 0.1011 0.059 Uiso 1 1 calc R . .
C22 C 0.6145(3) 1.1904(3) 0.2047(2) 0.0350(7) Uani 1 1 d . . .
C23 C 0.6983(3) 1.2808(3) 0.1691(2) 0.0402(8) Uani 1 1 d . . .
C24 C 0.6094(3) 1.1295(3) 0.2866(2) 0.0429(8) Uani 1 1 d . . .
H24 H 0.6617 1.1394 0.3193 0.051 Uiso 1 1 calc R . .
C25 C 0.5273(4) 1.0547(3) 0.3195(3) 0.0498(9) Uani 1 1 d . . .
H25 H 0.5237 1.0137 0.3747 0.060 Uiso 1 1 calc R . .
C26 C 0.5417(3) 0.8229(3) 0.2564(3) 0.0419(8) Uani 1 1 d . . .
H26 H 0.5878 0.8822 0.2383 0.050 Uiso 1 1 calc R . .
C27 C 0.5961(3) 0.7194(3) 0.2440(2) 0.0363(7) Uani 1 1 d . . .
C28 C 0.7264(3) 0.7027(3) 0.2003(3) 0.0505(10) Uani 1 1 d . . .
H28A H 0.7610 0.6290 0.2226 0.061 Uiso 1 1 calc R . .
H28B H 0.7321 0.7095 0.1394 0.061 Uiso 1 1 calc R . .
C29 C 0.8138(3) 0.7798(3) 0.2935(3) 0.0432(8) Uani 1 1 d . . .
H29 H 0.7874 0.7216 0.3371 0.052 Uiso 1 1 calc R . .
C30 C 0.8721(3) 0.8579(3) 0.3104(2) 0.0392(8) Uani 1 1 d . . .
H30 H 0.8862 0.8522 0.3650 0.047 Uiso 1 1 calc R . .
C31 C 0.9097(3) 0.9448(2) 0.2458(2) 0.0304(6) Uani 1 1 d . . .
C32 C 0.9702(3) 1.0343(3) 0.2643(2) 0.0323(7) Uani 1 1 d . . .
C33 C 0.8884(3) 0.9503(3) 0.1652(2) 0.0399(8) Uani 1 1 d . . .
H33 H 0.9129 1.0085 0.1210 0.048 Uiso 1 1 calc R . .
C34 C 0.8312(3) 0.8697(3) 0.1506(2) 0.0441(8) Uani 1 1 d . . .
H34 H 0.8179 0.8728 0.0962 0.053 Uiso 1 1 calc R . .
O10 O 0.5302(7) 0.8178(6) 0.4800(4) 0.156(2) Uani 1 1 d . . .
O11 O -0.262(2) 0.545(2) 0.4185(13) 0.151(4) Uani 0.352(12) 1 d P . .
O11' O -0.3411(12) 0.6162(12) 0.4495(7) 0.151(4) Uani 0.648(12) 1 d P . .
O12 O 0.5909(16) 0.9136(13) 0.0422(7) 0.182(7) Uani 0.50 1 d P . .
O13 O 0.6023(9) 0.6946(8) 0.0214(6) 0.132(3) Uani 0.646(8) 1 d P . .
O13' O 0.6889(17) 0.7096(14) -0.0419(10) 0.132(3) Uani 0.354(8) 1 d P . .
O14 O -0.499(3) 0.5398(11) 0.4986(15) 0.221(9) Uani 0.50 1 d P . .
O15 O 0.228(3) 0.914(2) 0.0262(14) 0.166(9) Uani 0.263(7) 1 d P . .
O15' O 0.358(3) 0.904(2) 0.0889(16) 0.166(9) Uani 0.237(7) 1 d P . .
O16 O 0.2285(17) 1.116(2) 0.1050(16) 0.153(3) Uani 0.291(9) 1 d P . .
O16' O 0.2228(7) 1.0137(9) 0.1455(7) 0.153(3) Uani 0.709(9) 1 d P . .
O17 O 0.3851(15) 0.6764(18) 0.0563(8) 0.132(6) Uani 0.309(7) 1 d P . .
O17' O 0.434(2) 0.766(3) 0.0804(13) 0.132(6) Uani 0.191(7) 1 d P . .


_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 O7 2.174(2) 1_445 ?
Mn1 O1 2.174(2) . ?
Mn1 N4 2.197(3) . ?
Mn1 N7 2.218(3) . ?
Mn1 N1 2.244(3) . ?
Mn1 N1 2.293(3) 2_556 ?
Mn2 O9 2.160(3) 1_445 ?
Mn2 O3 2.165(2) . ?
Mn2 O6 2.167(2) 1_445 ?
Mn2 O2 2.183(2) . ?
Mn2 N10 2.217(3) . ?
Mn2 N7 2.237(3) . ?
Mn3 O4 2.140(3) . ?
Mn3 O4 2.140(3) 2_565 ?
Mn3 O5 2.204(3) . ?
Mn3 O5 2.204(3) 2_565 ?
Mn3 N10 2.236(3) 2_565 ?
Mn3 N10 2.236(3) . ?
N1 N2 1.186(4) . ?
N1 Mn1 2.293(3) 2_556 ?
N2 N3 1.155(5) . ?
N4 N5 1.175(4) . ?
N5 N6 1.159(5) . ?
N7 N8 1.159(5) . ?
N8 N9 1.150(7) . ?
N10 N11 1.191(4) . ?
N11 N12 1.172(6) . ?
N13 C12 1.337(4) . ?
N13 C17 1.347(5) . ?
N13 C11 1.491(4) . ?
N14 C4 1.334(5) . ?
N14 C5 1.352(5) . ?
N14 C7 1.482(4) . ?
N15 C20 1.322(6) . ?
N15 C25 1.346(5) . ?
N15 C19 1.480(4) . ?
N16 C29 1.339(5) . ?
N16 C34 1.344(5) . ?
N16 C28 1.485(4) . ?
O1 C1 1.245(4) . ?
O2 C1 1.243(4) . ?
O3 C15 1.245(4) . ?
O4 C15 1.240(4) . ?
O6 C32 1.240(4) . ?
O6 Mn2 2.167(2) 1_665 ?
O7 C32 1.243(4) . ?
O7 Mn1 2.174(2) 1_665 ?
O8 C23 1.233(5) . ?
O9 C23 1.236(4) . ?
O9 Mn2 2.160(3) 1_665 ?
C1 C2 1.526(4) . ?
C2 C3 1.377(5) . ?
C2 C6 1.391(5) . ?
C3 C4 1.374(5) . ?
C5 C6 1.365(5) . ?
C7 C8 1.524(5) . ?
C8 C9 1.379(5) . ?
C8 C27 1.395(4) . ?
C9 C10 1.383(5) . ?
C10 C18 1.385(4) . ?
C10 C11 1.517(4) . ?
C12 C13 1.382(5) . ?
C13 C14 1.377(5) . ?
C14 C16 1.386(5) . ?
C14 C15 1.519(4) . ?
C16 C17 1.364(5) . ?
C18 C26 1.380(5) . ?
C18 C19 1.518(5) . ?
C20 C21 1.378(6) . ?
C21 C22 1.385(5) . ?
C22 C24 1.379(5) . ?
C22 C23 1.524(5) . ?
C24 C25 1.365(5) . ?
C26 C27 1.383(5) . ?
C27 C28 1.512(5) . ?
C29 C30 1.371(5) . ?
C30 C31 1.379(5) . ?
C31 C33 1.382(5) . ?
C31 C32 1.519(4) . ?
C33 C34 1.372(5) . ?
O11 O11' 1.28(3) . ?
O13 O13' 1.266(19) . ?
O14 O14 0.99(3) 2_466 ?
O16 O16' 1.30(3) . ?
O17 O17' 1.48(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
O7 Mn1 O1 93.17(10) 1_445 . ?
O7 Mn1 N4 178.22(12) 1_445 . ?
O1 Mn1 N4 86.99(11) . . ?
O7 Mn1 N7 89.47(11) 1_445 . ?
O1 Mn1 N7 95.83(10) . . ?
N4 Mn1 N7 88.74(13) . . ?
O7 Mn1 N1 89.22(10) 1_445 . ?
O1 Mn1 N1 92.33(10) . . ?
N4 Mn1 N1 92.55(12) . . ?
N7 Mn1 N1 171.80(11) . . ?
O7 Mn1 N1 86.59(10) 1_445 2_556 ?
O1 Mn1 N1 172.32(10) . 2_556 ?
N4 Mn1 N1 93.50(12) . 2_556 ?
N7 Mn1 N1 91.84(11) . 2_556 ?
N1 Mn1 N1 80.00(11) . 2_556 ?
O9 Mn2 O3 93.53(10) 1_445 . ?
O9 Mn2 O6 88.75(11) 1_445 1_445 ?
O3 Mn2 O6 176.94(10) . 1_445 ?
O9 Mn2 O2 174.07(11) 1_445 . ?
O3 Mn2 O2 82.88(10) . . ?
O6 Mn2 O2 94.68(11) 1_445 . ?
O9 Mn2 N10 93.49(11) 1_445 . ?
O3 Mn2 N10 96.12(10) . . ?
O6 Mn2 N10 85.78(10) 1_445 . ?
O2 Mn2 N10 91.59(11) . . ?
O9 Mn2 N7 85.49(11) 1_445 . ?
O3 Mn2 N7 90.62(11) . . ?
O6 Mn2 N7 87.52(11) 1_445 . ?
O2 Mn2 N7 89.82(11) . . ?
N10 Mn2 N7 173.24(11) . . ?
O4 Mn3 O4 180.00(6) . 2_565 ?
O4 Mn3 O5 90.38(14) . . ?
O4 Mn3 O5 89.62(14) 2_565 . ?
O4 Mn3 O5 89.62(14) . 2_565 ?
O4 Mn3 O5 90.38(14) 2_565 2_565 ?
O5 Mn3 O5 180.0 . 2_565 ?
O4 Mn3 N10 88.34(11) . 2_565 ?
O4 Mn3 N10 91.66(11) 2_565 2_565 ?
O5 Mn3 N10 92.23(12) . 2_565 ?
O5 Mn3 N10 87.77(12) 2_565 2_565 ?
O4 Mn3 N10 91.66(11) . . ?
O4 Mn3 N10 88.34(11) 2_565 . ?
O5 Mn3 N10 87.77(12) . . ?
O5 Mn3 N10 92.23(12) 2_565 . ?
N10 Mn3 N10 180.00(17) 2_565 . ?
N2 N1 Mn1 119.7(3) . . ?
N2 N1 Mn1 121.9(2) . 2_556 ?
Mn1 N1 Mn1 100.00(11) . 2_556 ?
N3 N2 N1 179.3(6) . . ?
N5 N4 Mn1 130.3(3) . . ?
N6 N5 N4 177.2(4) . . ?
N8 N7 Mn1 123.8(3) . . ?
N8 N7 Mn2 120.8(3) . . ?
Mn1 N7 Mn2 115.29(13) . . ?
N9 N8 N7 179.3(9) . . ?
N11 N10 Mn2 117.8(2) . . ?
N11 N10 Mn3 118.9(2) . . ?
Mn2 N10 Mn3 119.85(14) . . ?
N12 N11 N10 178.5(6) . . ?
C12 N13 C17 121.4(3) . . ?
C12 N13 C11 120.3(3) . . ?
C17 N13 C11 118.1(3) . . ?
C4 N14 C5 121.0(3) . . ?
C4 N14 C7 120.4(4) . . ?
C5 N14 C7 118.5(3) . . ?
C20 N15 C25 121.1(3) . . ?
C20 N15 C19 119.6(4) . . ?
C25 N15 C19 119.1(4) . . ?
C29 N16 C34 121.0(3) . . ?
C29 N16 C28 119.0(3) . . ?
C34 N16 C28 120.0(3) . . ?
C1 O1 Mn1 129.4(2) . . ?
C1 O2 Mn2 137.1(2) . . ?
C15 O3 Mn2 123.5(2) . . ?
C15 O4 Mn3 135.1(2) . . ?
C32 O6 Mn2 134.7(2) . 1_665 ?
C32 O7 Mn1 130.2(2) . 1_665 ?
C23 O9 Mn2 136.4(3) . 1_665 ?
O2 C1 O1 128.4(3) . . ?
O2 C1 C2 115.6(3) . . ?
O1 C1 C2 116.0(3) . . ?
C3 C2 C6 118.8(3) . . ?
C3 C2 C1 120.6(3) . . ?
C6 C2 C1 120.6(3) . . ?
C4 C3 C2 119.6(3) . . ?
N14 C4 C3 120.7(3) . . ?
N14 C5 C6 120.2(3) . . ?
C5 C6 C2 119.7(4) . . ?
N14 C7 C8 110.4(3) . . ?
C9 C8 C27 118.3(3) . . ?
C9 C8 C7 121.8(3) . . ?
C27 C8 C7 119.9(3) . . ?
C8 C9 C10 123.0(3) . . ?
C9 C10 C18 118.7(3) . . ?
C9 C10 C11 118.8(3) . . ?
C18 C10 C11 122.5(3) . . ?
N13 C11 C10 108.6(2) . . ?
N13 C12 C13 119.8(3) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 C16 118.9(3) . . ?
C13 C14 C15 121.0(3) . . ?
C16 C14 C15 120.1(3) . . ?
O4 C15 O3 128.3(3) . . ?
O4 C15 C14 114.5(3) . . ?
O3 C15 C14 117.2(3) . . ?
C17 C16 C14 119.7(3) . . ?
N13 C17 C16 120.3(3) . . ?
C26 C18 C10 118.4(3) . . ?
C26 C18 C19 122.2(3) . . ?
C10 C18 C19 119.4(3) . . ?
N15 C19 C18 111.2(3) . . ?
N15 C20 C21 120.9(4) . . ?
C20 C21 C22 118.9(4) . . ?
C24 C22 C21 119.0(3) . . ?
C24 C22 C23 120.7(3) . . ?
C21 C22 C23 120.2(3) . . ?
O8 C23 O9 127.1(3) . . ?
O8 C23 C22 116.9(3) . . ?
O9 C23 C22 115.7(3) . . ?
C25 C24 C22 119.8(4) . . ?
N15 C25 C24 120.3(4) . . ?
C18 C26 C27 123.2(3) . . ?
C26 C27 C8 118.3(3) . . ?
C26 C27 C28 121.1(3) . . ?
C8 C27 C28 120.5(3) . . ?
N16 C28 C27 110.1(3) . . ?
N16 C29 C30 120.8(3) . . ?
C29 C30 C31 119.4(3) . . ?
C30 C31 C33 118.9(3) . . ?
C30 C31 C32 120.1(3) . . ?
C33 C31 C32 121.0(3) . . ?
O6 C32 O7 128.2(3) . . ?
O6 C32 C31 115.6(3) . . ?
O7 C32 C31 116.1(3) . . ?
C34 C33 C31 120.0(3) . . ?
N16 C34 C33 120.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 981762'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H74 Cl2 Mn5 N32 O35'
_chemical_formula_weight         2245.19

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'
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'
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'

_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                   11.2421(3)
_cell_length_b                   12.7398(4)
_cell_length_c                   16.5024(5)
_cell_angle_alpha                75.9880(10)
_cell_angle_beta                 75.3790(10)
_cell_angle_gamma                81.4150(10)
_cell_volume                     2209.12(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1145
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27921
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8590
_reflns_number_gt                6765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0984P)²+3.7964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8590
_refine_ls_number_parameters     682
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7934(3) 0.7311(3) 0.7197(2) 0.0297(8) Uani 1 1 d . . .
C2 C 0.6868(3) 0.6659(3) 0.7255(2) 0.0284(8) Uani 1 1 d . . .
C3 C 0.6272(4) 0.6860(3) 0.6590(3) 0.0343(8) Uani 1 1 d . . .
H3 H 0.6499 0.7409 0.6110 0.041 Uiso 1 1 calc R . .
C4 C 0.5336(4) 0.6242(3) 0.6639(3) 0.0378(9) Uani 1 1 d . . .
H4 H 0.4939 0.6369 0.6188 0.045 Uiso 1 1 calc R . .
C5 C 0.5561(4) 0.5263(3) 0.7988(3) 0.0412(10) Uani 1 1 d . . .
H5 H 0.5305 0.4718 0.8465 0.049 Uiso 1 1 calc R . .
C6 C 0.6499(4) 0.5845(3) 0.7968(3) 0.0372(9) Uani 1 1 d . . .
H6 H 0.6884 0.5697 0.8426 0.045 Uiso 1 1 calc R . .
C7 C 0.4045(4) 0.4751(3) 0.7364(4) 0.0454(11) Uani 1 1 d . . .
H7A H 0.3624 0.5059 0.6902 0.054 Uiso 1 1 calc R . .
H7B H 0.3437 0.4710 0.7903 0.054 Uiso 1 1 calc R . .
C8 C 0.4637(4) 0.3618(3) 0.7282(3) 0.0321(8) Uani 1 1 d . . .
C9 C 0.5870(4) 0.3441(3) 0.6894(3) 0.0356(9) Uani 1 1 d . . .
H9 H 0.6331 0.4037 0.6677 0.043 Uiso 1 1 calc R . .
C10 C 0.6453(3) 0.2427(3) 0.6811(2) 0.0295(8) Uani 1 1 d . . .
C11 C 0.7818(4) 0.2325(3) 0.6422(3) 0.0350(9) Uani 1 1 d . . .
H11A H 0.8132 0.1564 0.6493 0.042 Uiso 1 1 calc R . .
H11B H 0.7972 0.2647 0.5813 0.042 Uiso 1 1 calc R . .
C12 C 0.8977(4) 0.3807(3) 0.6438(3) 0.0351(9) Uani 1 1 d . . .
H12 H 0.8995 0.4062 0.5857 0.042 Uiso 1 1 calc R . .
C13 C 0.9486(4) 0.4371(3) 0.6852(3) 0.0357(9) Uani 1 1 d . . .
H13 H 0.9873 0.4992 0.6551 0.043 Uiso 1 1 calc R . .
C14 C 0.9422(4) 0.4011(3) 0.7724(3) 0.0317(8) Uani 1 1 d . . .
C15 C 0.9916(4) 0.4655(3) 0.8208(3) 0.0332(8) Uani 1 1 d . . .
C16 C 0.8867(4) 0.3064(3) 0.8148(3) 0.0373(9) Uani 1 1 d . . .
H16 H 0.8814 0.2804 0.8732 0.045 Uiso 1 1 calc R . .
C17 C 0.8398(4) 0.2516(3) 0.7699(3) 0.0385(9) Uani 1 1 d . . .
H17 H 0.8038 0.1875 0.7979 0.046 Uiso 1 1 calc R . .
C18 C 0.5759(3) 0.1541(3) 0.7113(3) 0.0315(8) Uani 1 1 d . . .
C19 C 0.6371(4) 0.0423(3) 0.7003(4) 0.0537(13) Uani 1 1 d . . .
H19A H 0.6728 0.0445 0.6400 0.064 Uiso 1 1 calc R . .
H19B H 0.7036 0.0227 0.7306 0.064 Uiso 1 1 calc R . .
C20 C 0.5382(5) -0.0989(4) 0.8126(4) 0.0539(12) Uani 1 1 d . . .
H20 H 0.5863 -0.0861 0.8469 0.065 Uiso 1 1 calc R . .
C21 C 0.4581(5) -0.1769(4) 0.8447(3) 0.0519(12) Uani 1 1 d . . .
H21 H 0.4529 -0.2179 0.9002 0.062 Uiso 1 1 calc R . .
C22 C 0.3844(4) -0.1950(3) 0.7950(3) 0.0349(9) Uani 1 1 d . . .
C23 C 0.3033(4) -0.2882(3) 0.8259(3) 0.0387(9) Uani 1 1 d . . .
C24 C 0.3943(4) -0.1310(3) 0.7127(3) 0.0420(10) Uani 1 1 d . . .
H24 H 0.3448 -0.1404 0.6780 0.050 Uiso 1 1 calc R . .
C25 C 0.4767(5) -0.0547(3) 0.6833(3) 0.0477(11) Uani 1 1 d . . .
H25 H 0.4832 -0.0116 0.6284 0.057 Uiso 1 1 calc R . .
C26 C 0.4524(4) 0.1709(3) 0.7502(3) 0.0390(10) Uani 1 1 d . . .
H26 H 0.4060 0.1114 0.7710 0.047 Uiso 1 1 calc R . .
C27 C 0.3951(3) 0.2725(3) 0.7593(3) 0.0340(9) Uani 1 1 d . . .
C28 C 0.2598(4) 0.2846(4) 0.8030(4) 0.0478(12) Uani 1 1 d . . .
H28A H 0.2515 0.2769 0.8640 0.057 Uiso 1 1 calc R . .
H28B H 0.2238 0.3567 0.7807 0.057 Uiso 1 1 calc R . .
C29 C 0.1776(4) 0.2102(3) 0.7091(3) 0.0413(10) Uani 1 1 d . . .
H29 H 0.2067 0.2683 0.6657 0.050 Uiso 1 1 calc R . .
C30 C 0.1201(4) 0.1336(3) 0.6914(3) 0.0356(9) Uani 1 1 d . . .
H30 H 0.1084 0.1402 0.6366 0.043 Uiso 1 1 calc R . .
C31 C 0.0796(3) 0.0461(3) 0.7562(2) 0.0285(8) Uani 1 1 d . . .
C32 C 0.0214(4) -0.0429(3) 0.7366(2) 0.0320(8) Uani 1 1 d . . .
C33 C 0.0973(4) 0.0391(3) 0.8373(3) 0.0368(9) Uani 1 1 d . . .
H33 H 0.0713 -0.0193 0.8816 0.044 Uiso 1 1 calc R . .
C34 C 0.1536(4) 0.1193(3) 0.8520(3) 0.0394(9) Uani 1 1 d . . .
H34 H 0.1648 0.1157 0.9066 0.047 Uiso 1 1 calc R . .
N1 N 0.8672(3) 1.0272(3) 0.5107(2) 0.0364(8) Uani 1 1 d . . .
N2 N 0.7787(4) 1.0151(3) 0.4896(2) 0.0496(10) Uani 1 1 d . . .
N3 N 0.6905(5) 1.0034(6) 0.4698(4) 0.096(2) Uani 1 1 d . . .
N4 N 0.9603(4) 0.7818(3) 0.4954(2) 0.0470(9) Uani 1 1 d . . .
N5 N 0.9151(4) 0.7003(3) 0.5115(2) 0.0442(9) Uani 1 1 d . . .
N6 N 0.8722(5) 0.6177(4) 0.5250(4) 0.0767(15) Uani 1 1 d . . .
N7 N 1.0997(4) 0.7543(3) 0.6391(2) 0.0396(8) Uani 1 1 d . . .
N8 N 1.1912(5) 0.7214(5) 0.5987(3) 0.0748(15) Uani 1 1 d . . .
N9 N 1.2822(8) 0.6891(10) 0.5588(5) 0.178(5) Uani 1 1 d . . .
N10 N 1.0013(3) 0.6682(3) 0.9227(2) 0.0382(8) Uani 1 1 d . . .
N11 N 1.0060(5) 0.7371(3) 0.9584(2) 0.0543(11) Uani 1 1 d . . .
N12 N 1.0121(8) 0.8040(4) 0.9929(3) 0.110(3) Uani 1 1 d . . .
N13 N 0.8453(3) 0.2895(2) 0.6857(2) 0.0308(7) Uani 1 1 d . . .
N14 N 0.5001(3) 0.5463(2) 0.7331(2) 0.0351(8) Uani 1 1 d . . .
N15 N 0.5488(3) -0.0410(3) 0.7332(3) 0.0413(9) Uani 1 1 d . . .
N16 N 0.1921(3) 0.2018(3) 0.7885(2) 0.0355(8) Uani 1 1 d . . .
Mn1 Mn 0.97090(5) 0.88530(4) 0.58226(3) 0.02752(16) Uani 1 1 d . . .
Mn2 Mn 1.04811(5) 0.70075(4) 0.78163(3) 0.02801(16) Uani 1 1 d . . .
Mn3 Mn 1.0000 0.5000 1.0000 0.0337(2) Uani 1 2 d S . .
O1 O 0.8036(3) 0.8165(2) 0.66343(18) 0.0365(6) Uani 1 1 d . . .
O2 O 0.8582(3) 0.6919(2) 0.7726(2) 0.0463(8) Uani 1 1 d . . .
O3 O 1.0679(3) 0.5307(2) 0.77640(19) 0.0384(6) Uani 1 1 d . . .
O4 O 0.9510(3) 0.4456(3) 0.89945(19) 0.0512(8) Uani 1 1 d . . .
O5 O 1.1983(3) 0.4667(3) 0.9429(2) 0.0499(8) Uani 1 1 d D . .
H5A H 1.247(5) 0.422(3) 0.972(4) 0.075 Uiso 1 1 d D . .
H5B H 1.222(5) 0.530(2) 0.939(4) 0.075 Uiso 1 1 d D . .
O6 O 0.0247(3) -0.1310(2) 0.78760(19) 0.0476(8) Uani 1 1 d . . .
O7 O -0.0230(3) -0.0167(2) 0.67163(18) 0.0401(7) Uani 1 1 d . . .
O8 O 0.3096(4) -0.3480(3) 0.8961(2) 0.0642(10) Uani 1 1 d . . .
O9 O 0.2435(3) -0.3000(3) 0.7757(2) 0.0468(7) Uani 1 1 d . . .
Cl1 Cl 0.7063(3) 0.0235(2) 0.95424(16) 0.1222(8) Uani 1 1 d . . .
O10 O 0.7948(13) 0.0726(10) 0.9697(9) 0.276(8) Uani 1 1 d . . .
O12 O 0.7623(12) -0.0208(18) 0.8795(9) 0.324(10) Uani 1 1 d . . .
O11 O 0.6625(12) -0.0656(13) 1.0192(8) 0.315(10) Uani 1 1 d . . .
O13 O 0.6212(13) 0.0996(13) 0.9176(10) 0.323(11) Uani 1 1 d . . .
O14 O 0.4584(8) 0.1849(7) 0.5279(5) 0.154(3) Uani 1 1 d . . .
O15 O 0.3030(8) 0.2910(7) 1.0500(6) 0.114(3) Uani 0.726(11) 1 d P . .
O151 O 0.366(2) 0.298(2) 0.9865(18) 0.114(3) Uani 0.274(11) 1 d P . .
O16 O 0.483(3) 0.5351(12) 0.4968(16) 0.155(6) Uani 0.50 1 d P . .
O17 O 0.331(2) 0.376(3) 0.5572(14) 0.101(11) Uani 0.47(6) 1 d P . .
O171 O 0.312(6) 0.442(5) 0.5426(19) 0.129(14) Uani 0.27(3) 1 d P . .
O172 O 0.260(4) 0.439(4) 0.588(2) 0.094(12) Uani 0.27(3) 1 d P . .
O18 O 0.576(2) 0.4063(17) 0.9753(11) 0.172(8) Uani 0.448(14) 1 d P . .
O181 O 0.612(4) 0.331(3) 0.9495(18) 0.172(8) Uani 0.276(7) 1 d P . .
O182 O 0.503(4) 0.264(2) 0.9271(15) 0.172(8) Uani 0.276(7) 1 d P . .


_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
C1 O2 1.242(5) . ?
C1 O1 1.246(4) . ?
C1 C2 1.529(5) . ?
C2 C3 1.381(5) . ?
C2 C6 1.387(5) . ?
C3 C4 1.381(6) . ?
C4 N14 1.333(5) . ?
C5 N14 1.341(6) . ?
C5 C6 1.367(6) . ?
C7 N14 1.490(5) . ?
C7 C8 1.519(5) . ?
C8 C9 1.383(6) . ?
C8 C27 1.389(5) . ?
C9 C10 1.380(5) . ?
C10 C18 1.388(5) . ?
C10 C11 1.506(5) . ?
C11 N13 1.490(5) . ?
C12 N13 1.337(5) . ?
C12 C13 1.367(6) . ?
C13 C14 1.387(6) . ?
C14 C16 1.390(5) . ?
C14 C15 1.515(5) . ?
C15 O4 1.239(5) . ?
C15 O3 1.250(5) . ?
C16 C17 1.368(6) . ?
C17 N13 1.345(5) . ?
C18 C26 1.383(6) . ?
C18 C19 1.518(5) . ?
C19 N15 1.474(5) . ?
C20 N15 1.325(6) . ?
C20 C21 1.360(7) . ?
C21 C22 1.380(6) . ?
C22 C24 1.392(6) . ?
C22 C23 1.515(5) . ?
C23 O8 1.235(5) . ?
C23 O9 1.238(5) . ?
C24 C25 1.362(6) . ?
C25 N15 1.347(6) . ?
C26 C27 1.382(5) . ?
C27 C28 1.513(6) . ?
C28 N16 1.484(5) . ?
C29 N16 1.338(6) . ?
C29 C30 1.371(6) . ?
C30 C31 1.386(5) . ?
C31 C33 1.382(5) . ?
C31 C32 1.525(5) . ?
C32 O6 1.231(5) . ?
C32 O7 1.247(5) . ?
C33 C34 1.377(6) . ?
C34 N16 1.328(6) . ?
N1 N2 1.175(5) . ?
N1 Mn1 2.249(3) . ?
N1 Mn1 2.297(3) 2_776 ?
N2 N3 1.158(6) . ?
N4 N5 1.168(5) . ?
N4 Mn1 2.204(4) . ?
N5 N6 1.171(6) . ?
N7 N8 1.156(6) . ?
N7 Mn1 2.228(3) . ?
N7 Mn2 2.234(3) . ?
N8 N9 1.147(8) . ?
N10 N11 1.184(5) . ?
N10 Mn2 2.201(3) . ?
N10 Mn3 2.212(3) . ?
N11 N12 1.152(6) . ?
Mn1 O7 2.169(3) 1_665 ?
Mn1 O1 2.180(3) . ?
Mn1 N1 2.297(3) 2_776 ?
Mn2 O6 2.144(3) 1_665 ?
Mn2 O3 2.165(3) . ?
Mn2 O9 2.172(3) 1_665 ?
Mn2 O2 2.198(3) . ?
Mn3 O4 2.160(3) . ?
Mn3 O4 2.160(3) 2_767 ?
Mn3 O5 2.211(3) 2_767 ?
Mn3 O5 2.211(4) . ?
Mn3 N10 2.212(3) 2_767 ?
O6 Mn2 2.144(3) 1_445 ?
O7 Mn1 2.169(3) 1_445 ?
O9 Mn2 2.172(3) 1_445 ?
Cl1 O10 1.356(8) . ?
Cl1 O13 1.397(12) . ?
Cl1 O11 1.412(10) . ?
Cl1 O12 1.440(11) . ?
O15 O151 1.10(3) . ?
O151 O182 1.66(4) . ?
O16 O16 0.91(3) 2_666 ?
O17 O171 0.83(5) . ?
O17 O172 1.15(3) . ?
O171 O172 0.81(5) . ?
O18 O181 1.13(4) . ?
O181 O182 1.76(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
O2 C1 O1 128.6(3) . . ?
O2 C1 C2 115.2(3) . . ?
O1 C1 C2 116.3(3) . . ?
C3 C2 C6 119.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C6 C2 C1 120.7(3) . . ?
C4 C3 C2 119.7(4) . . ?
N14 C4 C3 120.0(4) . . ?
N14 C5 C6 121.2(4) . . ?
C5 C6 C2 119.0(4) . . ?
N14 C7 C8 110.3(3) . . ?
C9 C8 C27 117.9(3) . . ?
C9 C8 C7 121.3(3) . . ?
C27 C8 C7 120.9(3) . . ?
C10 C9 C8 123.4(3) . . ?
C9 C10 C18 118.4(3) . . ?
C9 C10 C11 118.7(3) . . ?
C18 C10 C11 122.9(3) . . ?
N13 C11 C10 108.7(3) . . ?
N13 C12 C13 120.8(4) . . ?
C12 C13 C14 119.5(3) . . ?
C13 C14 C16 118.7(4) . . ?
C13 C14 C15 120.6(3) . . ?
C16 C14 C15 120.7(4) . . ?
O4 C15 O3 128.7(4) . . ?
O4 C15 C14 115.2(3) . . ?
O3 C15 C14 116.1(4) . . ?
C17 C16 C14 119.5(4) . . ?
N13 C17 C16 120.6(4) . . ?
C26 C18 C10 118.6(3) . . ?
C26 C18 C19 122.1(3) . . ?
C10 C18 C19 119.3(3) . . ?
N15 C19 C18 111.8(3) . . ?
N15 C20 C21 121.0(4) . . ?
C20 C21 C22 120.0(5) . . ?
C21 C22 C24 118.1(4) . . ?
C21 C22 C23 121.1(4) . . ?
C24 C22 C23 120.6(4) . . ?
O8 C23 O9 126.9(4) . . ?
O8 C23 C22 116.5(4) . . ?
O9 C23 C22 116.4(4) . . ?
C25 C24 C22 119.6(4) . . ?
N15 C25 C24 120.4(4) . . ?
C27 C26 C18 122.6(3) . . ?
C26 C27 C8 119.1(4) . . ?
C26 C27 C28 119.7(3) . . ?
C8 C27 C28 121.3(3) . . ?
N16 C28 C27 111.0(3) . . ?
N16 C29 C30 120.3(4) . . ?
C29 C30 C31 119.3(4) . . ?
C33 C31 C30 119.0(3) . . ?
C33 C31 C32 121.0(3) . . ?
C30 C31 C32 119.9(3) . . ?
O6 C32 O7 129.0(3) . . ?
O6 C32 C31 115.0(3) . . ?
O7 C32 C31 116.0(3) . . ?
C34 C33 C31 119.3(4) . . ?
N16 C34 C33 120.3(4) . . ?
N2 N1 Mn1 120.5(3) . . ?
N2 N1 Mn1 122.9(3) . 2_776 ?
Mn1 N1 Mn1 100.25(14) . 2_776 ?
N3 N2 N1 179.0(6) . . ?
N5 N4 Mn1 129.0(3) . . ?
N4 N5 N6 177.7(5) . . ?
N8 N7 Mn1 122.7(3) . . ?
N8 N7 Mn2 121.9(3) . . ?
Mn1 N7 Mn2 115.19(16) . . ?
N9 N8 N7 179.7(10) . . ?
N11 N10 Mn2 119.8(3) . . ?
N11 N10 Mn3 116.5(3) . . ?
Mn2 N10 Mn3 121.19(16) . . ?
N12 N11 N10 179.2(7) . . ?
C12 N13 C17 120.9(3) . . ?
C12 N13 C11 120.7(3) . . ?
C17 N13 C11 118.2(3) . . ?
C4 N14 C5 121.1(3) . . ?
C4 N14 C7 120.2(4) . . ?
C5 N14 C7 118.6(4) . . ?
C20 N15 C25 120.8(4) . . ?
C20 N15 C19 119.5(4) . . ?
C25 N15 C19 119.6(4) . . ?
C34 N16 C29 121.8(3) . . ?
C34 N16 C28 120.3(4) . . ?
C29 N16 C28 117.8(4) . . ?
O7 Mn1 O1 92.35(11) 1_665 . ?
O7 Mn1 N4 177.87(12) 1_665 . ?
O1 Mn1 N4 85.66(13) . . ?
O7 Mn1 N7 91.25(12) 1_665 . ?
O1 Mn1 N7 94.97(12) . . ?
N4 Mn1 N7 88.18(15) . . ?
O7 Mn1 N1 89.18(12) 1_665 . ?
O1 Mn1 N1 93.81(11) . . ?
N4 Mn1 N1 91.70(14) . . ?
N7 Mn1 N1 171.18(13) . . ?
O7 Mn1 N1 87.81(12) 1_665 2_776 ?
O1 Mn1 N1 173.55(11) . 2_776 ?
N4 Mn1 N1 94.25(14) . 2_776 ?
N7 Mn1 N1 91.47(13) . 2_776 ?
N1 Mn1 N1 79.75(14) . 2_776 ?
O6 Mn2 O3 178.87(13) 1_665 . ?
O6 Mn2 O9 88.72(13) 1_665 1_665 ?
O3 Mn2 O9 92.37(12) . 1_665 ?
O6 Mn2 O2 96.05(13) 1_665 . ?
O3 Mn2 O2 82.89(12) . . ?
O9 Mn2 O2 172.41(13) 1_665 . ?
O6 Mn2 N10 85.67(12) 1_665 . ?
O3 Mn2 N10 94.00(12) . . ?
O9 Mn2 N10 92.46(13) 1_665 . ?
O2 Mn2 N10 93.79(13) . . ?
O6 Mn2 N7 87.58(12) 1_665 . ?
O3 Mn2 N7 92.79(12) . . ?
O9 Mn2 N7 85.40(13) 1_665 . ?
O2 Mn2 N7 88.89(13) . . ?
N10 Mn2 N7 172.96(13) . . ?
O4 Mn3 O4 180.000(1) . 2_767 ?
O4 Mn3 O5 89.51(14) . 2_767 ?
O4 Mn3 O5 90.49(14) 2_767 2_767 ?
O4 Mn3 O5 90.49(14) . . ?
O4 Mn3 O5 89.51(14) 2_767 . ?
O5 Mn3 O5 180.000(1) 2_767 . ?
O4 Mn3 N10 89.66(12) . 2_767 ?
O4 Mn3 N10 90.34(12) 2_767 2_767 ?
O5 Mn3 N10 90.47(13) 2_767 2_767 ?
O5 Mn3 N10 89.53(13) . 2_767 ?
O4 Mn3 N10 90.34(12) . . ?
O4 Mn3 N10 89.66(12) 2_767 . ?
O5 Mn3 N10 89.53(13) 2_767 . ?
O5 Mn3 N10 90.47(13) . . ?
N10 Mn3 N10 180.000(1) 2_767 . ?
C1 O1 Mn1 128.8(3) . . ?
C1 O2 Mn2 136.6(3) . . ?
C15 O3 Mn2 123.4(3) . . ?
C15 O4 Mn3 131.3(3) . . ?
C32 O6 Mn2 136.7(3) . 1_445 ?
C32 O7 Mn1 128.9(2) . 1_445 ?
C23 O9 Mn2 134.4(3) . 1_445 ?
O10 Cl1 O13 111.4(9) . . ?
O10 Cl1 O11 115.1(7) . . ?
O13 Cl1 O11 118.9(8) . . ?
O10 Cl1 O12 106.6(10) . . ?
O13 Cl1 O12 96.8(11) . . ?
O11 Cl1 O12 105.4(12) . . ?
O15 O151 O182 149(2) . . ?
O171 O17 O172 45(3) . . ?
O172 O171 O17 89(4) . . ?
O171 O172 O17 46(4) . . ?
O18 O181 O182 116(4) . . ?
O151 O182 O181 107(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 981763'
