# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130819d
_database_code_depnum_ccdc_archive 'CCDC 983027'
_audit_update_record             
;
2014-12-13 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 Mn2 N8 O6'
_chemical_formula_weight         828.60

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'
O O 0.0106 0.0060 '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'
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                   9.4334(7)
_cell_length_b                   10.5064(10)
_cell_length_c                   11.3707(12)
_cell_angle_alpha                64.1630(10)
_cell_angle_beta                 68.3970(10)
_cell_angle_gamma                70.361(2)
_cell_volume                     922.05(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_T_max  0.7911
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            4606
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3192
_reflns_number_gt                2714
_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)+(0.0381P)²+0.5123P] 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     SHELXL
_refine_ls_extinction_coef       0.0141(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3192
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 1.07791(4) 0.47561(3) 0.31950(3) 0.02582(14) Uani 1 1 d . . .
N1 N 1.1357(2) 0.36766(19) 0.49532(17) 0.0245(4) Uani 1 1 d . . .
N2 N 1.0781(2) 0.36530(18) 0.62502(17) 0.0233(4) Uani 1 1 d . . .
N4 N 0.8914(2) 0.3338(2) 0.4000(2) 0.0325(5) Uani 1 1 d . . .
N5 N 1.2862(2) 0.5985(2) 0.2207(2) 0.0364(5) Uani 1 1 d . . .
O1 O 1.23875(19) 0.31816(17) 0.27186(15) 0.0327(4) Uani 1 1 d . . .
O2 O 1.42860(19) 0.13168(18) 0.34248(17) 0.0392(4) Uani 1 1 d . . .
O3 O 0.9711(2) 0.44424(17) 0.84432(15) 0.0360(4) Uani 1 1 d . . .
C1 C 1.3151(3) 0.2266(2) 0.3611(2) 0.0282(5) Uani 1 1 d . . .
C2 C 1.2467(3) 0.2468(2) 0.4950(2) 0.0264(5) Uani 1 1 d . . .
C3 C 1.2641(3) 0.1645(2) 0.6241(2) 0.0297(5) Uani 1 1 d . . .
H3 H 1.3329 0.0767 0.6513 0.036 Uiso 1 1 calc R . .
C4 C 1.1554(3) 0.2421(2) 0.7051(2) 0.0261(5) Uani 1 1 d . . .
C5 C 1.1214(3) 0.2052(2) 0.8515(2) 0.0305(5) Uani 1 1 d . . .
C6 C 1.0317(3) 0.3077(3) 0.9129(2) 0.0323(5) Uani 1 1 d . . .
C7 C 1.0077(4) 0.2685(3) 1.0518(3) 0.0491(7) Uani 1 1 d . . .
H7 H 0.9512 0.3367 1.0927 0.059 Uiso 1 1 calc R . .
C8 C 1.0664(4) 0.1311(3) 1.1287(3) 0.0597(9) Uani 1 1 d . . .
H8 H 1.0480 0.1066 1.2213 0.072 Uiso 1 1 calc R . .
C9 C 1.1526(4) 0.0285(3) 1.0702(3) 0.0546(8) Uani 1 1 d . . .
H9 H 1.1915 -0.0650 1.1230 0.066 Uiso 1 1 calc R . .
C10 C 1.1805(3) 0.0661(3) 0.9326(3) 0.0424(6) Uani 1 1 d . . .
H10 H 1.2400 -0.0026 0.8929 0.051 Uiso 1 1 calc R . .
C11 C 0.8975(3) 0.2013(3) 0.4950(3) 0.0426(6) Uani 1 1 d . . .
H11 H 0.9752 0.1650 0.5401 0.051 Uiso 1 1 calc R . .
C12 C 0.7953(3) 0.1164(3) 0.5293(3) 0.0496(7) Uani 1 1 d . . .
H12 H 0.8035 0.0252 0.5967 0.060 Uiso 1 1 calc R . .
C13 C 0.6804(3) 0.1676(3) 0.4629(3) 0.0495(7) Uani 1 1 d . . .
H13 H 0.6106 0.1116 0.4832 0.059 Uiso 1 1 calc R . .
C14 C 0.6717(3) 0.3038(3) 0.3659(3) 0.0540(8) Uani 1 1 d . . .
H14 H 0.5950 0.3421 0.3195 0.065 Uiso 1 1 calc R . .
C15 C 0.7777(3) 0.3828(3) 0.3382(3) 0.0443(6) Uani 1 1 d . . .
H15 H 0.7698 0.4753 0.2729 0.053 Uiso 1 1 calc R . .
C16 C 1.3501(3) 0.6317(3) 0.0874(3) 0.0501(7) Uani 1 1 d . . .
H16 H 1.3072 0.6099 0.0385 0.060 Uiso 1 1 calc R . .
C17 C 1.4770(4) 0.6968(4) 0.0193(3) 0.0646(9) Uani 1 1 d . . .
H17 H 1.5184 0.7183 -0.0735 0.077 Uiso 1 1 calc R . .
C18 C 1.5409(4) 0.7293(4) 0.0902(4) 0.0662(9) Uani 1 1 d . . .
H18 H 1.6263 0.7734 0.0466 0.079 Uiso 1 1 calc R . .
C19 C 1.4771(4) 0.6957(4) 0.2267(4) 0.0615(9) Uani 1 1 d . . .
H19 H 1.5179 0.7169 0.2776 0.074 Uiso 1 1 calc R . .
C20 C 1.3513(3) 0.6299(3) 0.2870(3) 0.0468(7) Uani 1 1 d . . .
H20 H 1.3096 0.6061 0.3800 0.056 Uiso 1 1 calc R . .


_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 O3 1.8432(16) 2_766 ?
Mn1 O1 1.9547(15) . ?
Mn1 N2 1.9849(17) 2_766 ?
Mn1 N1 1.9977(18) . ?
Mn1 N4 2.355(2) . ?
Mn1 N5 2.368(2) . ?
N1 C2 1.347(3) . ?
N1 N2 1.363(2) . ?
N2 C4 1.365(3) . ?
N2 Mn1 1.9849(17) 2_766 ?
N4 C15 1.333(3) . ?
N4 C11 1.337(3) . ?
N5 C20 1.323(3) . ?
N5 C16 1.338(3) . ?
O1 C1 1.302(3) . ?
O2 C1 1.219(3) . ?
O3 C6 1.339(3) . ?
O3 Mn1 1.8432(16) 2_766 ?
C1 C2 1.499(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.401(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.467(3) . ?
C5 C10 1.397(3) . ?
C5 C6 1.404(3) . ?
C6 C7 1.396(3) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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
O3 Mn1 O1 93.23(7) 2_766 . ?
O3 Mn1 N2 89.79(7) 2_766 2_766 ?
O1 Mn1 N2 176.54(7) . 2_766 ?
O3 Mn1 N1 173.71(7) 2_766 . ?
O1 Mn1 N1 81.55(7) . . ?
N2 Mn1 N1 95.54(7) 2_766 . ?
O3 Mn1 N4 87.57(7) 2_766 . ?
O1 Mn1 N4 89.10(7) . . ?
N2 Mn1 N4 92.73(7) 2_766 . ?
N1 Mn1 N4 88.84(7) . . ?
O3 Mn1 N5 89.86(8) 2_766 . ?
O1 Mn1 N5 83.73(7) . . ?
N2 Mn1 N5 94.59(7) 2_766 . ?
N1 Mn1 N5 93.03(7) . . ?
N4 Mn1 N5 172.23(7) . . ?
C2 N1 N2 107.95(17) . . ?
C2 N1 Mn1 112.67(14) . . ?
N2 N1 Mn1 138.15(14) . . ?
N1 N2 C4 108.21(17) . . ?
N1 N2 Mn1 124.63(13) . 2_766 ?
C4 N2 Mn1 126.95(14) . 2_766 ?
C15 N4 C11 116.6(2) . . ?
C15 N4 Mn1 117.83(16) . . ?
C11 N4 Mn1 125.26(17) . . ?
C20 N5 C16 116.8(2) . . ?
C20 N5 Mn1 125.62(17) . . ?
C16 N5 Mn1 117.41(18) . . ?
C1 O1 Mn1 117.17(13) . . ?
C6 O3 Mn1 130.82(15) . 2_766 ?
O2 C1 O1 125.4(2) . . ?
O2 C1 C2 121.8(2) . . ?
O1 C1 C2 112.73(18) . . ?
N1 C2 C3 110.30(19) . . ?
N1 C2 C1 115.08(19) . . ?
C3 C2 C1 134.5(2) . . ?
C2 C3 C4 104.93(19) . . ?
C2 C3 H3 127.5 . . ?
C4 C3 H3 127.5 . . ?
N2 C4 C3 108.61(19) . . ?
N2 C4 C5 122.47(19) . . ?
C3 C4 C5 128.9(2) . . ?
C10 C5 C6 118.6(2) . . ?
C10 C5 C4 120.0(2) . . ?
C6 C5 C4 121.4(2) . . ?
O3 C6 C7 117.5(2) . . ?
O3 C6 C5 123.4(2) . . ?
C7 C6 C5 119.0(2) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C5 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
N4 C11 C12 123.5(3) . . ?
N4 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 123.4(3) . . ?
N4 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N5 C16 C17 122.8(3) . . ?
N5 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N5 C20 C19 123.9(3) . . ?
N5 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?

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
O3 Mn1 N1 C2 32.9(8) 2_766 . . . ?
O1 Mn1 N1 C2 -1.19(15) . . . . ?
N2 Mn1 N1 C2 -179.30(15) 2_766 . . . ?
N4 Mn1 N1 C2 88.07(15) . . . . ?
N5 Mn1 N1 C2 -84.39(15) . . . . ?
O3 Mn1 N1 N2 -132.4(6) 2_766 . . . ?
O1 Mn1 N1 N2 -166.5(2) . . . . ?
N2 Mn1 N1 N2 15.4(2) 2_766 . . . ?
N4 Mn1 N1 N2 -77.2(2) . . . . ?
N5 Mn1 N1 N2 110.3(2) . . . . ?
C2 N1 N2 C4 0.4(2) . . . . ?
Mn1 N1 N2 C4 166.15(17) . . . . ?
C2 N1 N2 Mn1 175.51(14) . . . 2_766 ?
Mn1 N1 N2 Mn1 -18.8(3) . . . 2_766 ?
O3 Mn1 N4 C15 -23.90(19) 2_766 . . . ?
O1 Mn1 N4 C15 -117.18(19) . . . . ?
N2 Mn1 N4 C15 65.77(19) 2_766 . . . ?
N1 Mn1 N4 C15 161.26(19) . . . . ?
N5 Mn1 N4 C15 -94.7(5) . . . . ?
O3 Mn1 N4 C11 149.7(2) 2_766 . . . ?
O1 Mn1 N4 C11 56.4(2) . . . . ?
N2 Mn1 N4 C11 -120.6(2) 2_766 . . . ?
N1 Mn1 N4 C11 -25.2(2) . . . . ?
N5 Mn1 N4 C11 78.9(6) . . . . ?
O3 Mn1 N5 C20 157.7(2) 2_766 . . . ?
O1 Mn1 N5 C20 -109.1(2) . . . . ?
N2 Mn1 N5 C20 67.9(2) 2_766 . . . ?
N1 Mn1 N5 C20 -27.9(2) . . . . ?
N4 Mn1 N5 C20 -131.7(5) . . . . ?
O3 Mn1 N5 C16 -26.6(2) 2_766 . . . ?
O1 Mn1 N5 C16 66.66(19) . . . . ?
N2 Mn1 N5 C16 -116.38(19) 2_766 . . . ?
N1 Mn1 N5 C16 147.8(2) . . . . ?
N4 Mn1 N5 C16 44.0(6) . . . . ?
O3 Mn1 O1 C1 178.79(16) 2_766 . . . ?
N2 Mn1 O1 C1 28.1(13) 2_766 . . . ?
N1 Mn1 O1 C1 -4.74(16) . . . . ?
N4 Mn1 O1 C1 -93.70(16) . . . . ?
N5 Mn1 O1 C1 89.29(17) . . . . ?
Mn1 O1 C1 O2 -172.16(19) . . . . ?
Mn1 O1 C1 C2 9.0(2) . . . . ?
N2 N1 C2 C3 -0.5(2) . . . . ?
Mn1 N1 C2 C3 -170.20(15) . . . . ?
N2 N1 C2 C1 175.84(18) . . . . ?
Mn1 N1 C2 C1 6.1(2) . . . . ?
O2 C1 C2 N1 171.2(2) . . . . ?
O1 C1 C2 N1 -9.9(3) . . . . ?
O2 C1 C2 C3 -13.7(4) . . . . ?
O1 C1 C2 C3 165.2(2) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 -175.0(2) . . . . ?
N1 N2 C4 C3 -0.2(2) . . . . ?
Mn1 N2 C4 C3 -175.16(15) 2_766 . . . ?
N1 N2 C4 C5 -179.69(19) . . . . ?
Mn1 N2 C4 C5 5.4(3) 2_766 . . . ?
C2 C3 C4 N2 -0.1(3) . . . . ?
C2 C3 C4 C5 179.4(2) . . . . ?
N2 C4 C5 C10 167.2(2) . . . . ?
C3 C4 C5 C10 -12.1(4) . . . . ?
N2 C4 C5 C6 -13.7(3) . . . . ?
C3 C4 C5 C6 167.0(2) . . . . ?
Mn1 O3 C6 C7 -158.6(2) 2_766 . . . ?
Mn1 O3 C6 C5 23.7(3) 2_766 . . . ?
C10 C5 C6 O3 179.2(2) . . . . ?
C4 C5 C6 O3 0.1(4) . . . . ?
C10 C5 C6 C7 1.5(4) . . . . ?
C4 C5 C6 C7 -177.6(2) . . . . ?
O3 C6 C7 C8 -179.8(3) . . . . ?
C5 C6 C7 C8 -2.0(4) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
C6 C5 C10 C9 -0.1(4) . . . . ?
C4 C5 C10 C9 179.1(3) . . . . ?
C15 N4 C11 C12 0.5(4) . . . . ?
Mn1 N4 C11 C12 -173.1(2) . . . . ?
N4 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C11 N4 C15 C14 -1.2(4) . . . . ?
Mn1 N4 C15 C14 173.0(2) . . . . ?
C13 C14 C15 N4 0.7(5) . . . . ?
C20 N5 C16 C17 -0.6(4) . . . . ?
Mn1 N5 C16 C17 -176.7(2) . . . . ?
N5 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C16 N5 C20 C19 1.1(4) . . . . ?
Mn1 N5 C20 C19 176.9(2) . . . . ?
C18 C19 C20 N5 -1.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130819g
_database_code_depnum_ccdc_archive 'CCDC 1003747'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H76 Mn6 N8 O26 S4'
_chemical_formula_weight         1783.17

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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                   11.2730(11)
_cell_length_b                   12.4619(12)
_cell_length_c                   13.9091(14)
_cell_angle_alpha                108.769(2)
_cell_angle_beta                 102.0300(10)
_cell_angle_gamma                91.8560(10)
_cell_volume                     1799.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1519
_cell_measurement_theta_min      2.676
_cell_measurement_theta_max      22.318

_exptl_crystal_description       piece
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_T_max  0.7338
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            8669
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.2984
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5966
_reflns_number_gt                2653
_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)+(0.1265P)²+3.3642P] 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     SHELXL
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5966
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_gt           0.1218
_refine_ls_wR_factor_ref         0.3872
_refine_ls_wR_factor_gt          0.2640
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
Mn1 Mn 0.16098(7) 0.08074(6) 0.18042(5) 0.0397(2) Uani 1 1 d . . .
Mn2 Mn -0.13031(7) 0.03936(6) 0.03395(5) 0.0379(2) Uani 1 1 d . . .
Mn3 Mn 0.25142(7) -0.19196(6) 0.12609(5) 0.0415(2) Uani 1 1 d . . .
N2 N -0.2203(4) 0.2570(3) 0.0437(3) 0.0435(13) Uani 1 1 d . . .
N3 N -0.1821(4) 0.1888(3) 0.0980(3) 0.0425(13) Uani 1 1 d . . .
N5 N 0.2642(4) -0.0711(3) 0.2852(3) 0.0490(14) Uani 1 1 d . . .
N6 N 0.2256(4) 0.0331(3) 0.2979(3) 0.0450(14) Uani 1 1 d . . .
O1 O -0.3131(4) 0.4107(3) -0.0277(3) 0.0619(13) Uani 1 1 d . . .
O2 O -0.3187(5) 0.5258(3) 0.1270(3) 0.0853(18) Uani 1 1 d . . .
O3 O -0.0666(3) 0.0309(3) 0.1669(2) 0.0445(11) Uani 1 1 d . . .
O4 O 0.4089(4) -0.1670(3) 0.4849(3) 0.0674(14) Uani 1 1 d . . .
O5 O 0.3549(4) -0.2631(3) 0.3160(3) 0.0727(16) Uani 1 1 d . . .
O6 O 0.1429(3) 0.2200(3) 0.2708(2) 0.0493(12) Uani 1 1 d . . .
O7 O 0.3269(3) 0.1465(3) 0.1600(2) 0.0529(12) Uani 1 1 d . . .
O8 O 0.2990(3) 0.0571(3) -0.0103(2) 0.0507(12) Uani 1 1 d . . .
O9 O 0.0733(3) 0.1000(2) 0.0510(2) 0.0388(10) Uani 1 1 d . . .
O10 O 0.1681(3) -0.0596(3) 0.0906(2) 0.0419(10) Uani 1 1 d . . .
O11 O 0.4397(3) -0.1748(3) 0.1449(3) 0.0580(13) Uani 1 1 d . . .
O12 O 0.1207(4) -0.3134(3) 0.1321(3) 0.0728(14) Uani 1 1 d . . .
O13 O 0.3270(7) 0.4063(5) 0.2522(5) 0.147(3) Uani 1 1 d . . .
H13 H 0.2800 0.3647 0.2657 0.220 Uiso 1 1 calc R . .
S1 S 0.54048(14) -0.12521(13) 0.23860(11) 0.0562(5) Uani 1 1 d . . .
S2 S 0.0830(2) -0.3173(2) 0.22652(18) 0.0895(9) Uani 0.782(3) 1 d P A 1
S2' S 0.0097(10) -0.3810(8) 0.1317(7) 0.098(4) Uani 0.218(3) 1 d P A 2
C1 C -0.2975(5) 0.4370(4) 0.0733(4) 0.0527(19) Uani 1 1 d . . .
C2 C -0.2518(5) 0.3485(4) 0.1108(4) 0.0473(17) Uani 1 1 d . . .
C3 C -0.2264(5) 0.3423(4) 0.2072(4) 0.0498(18) Uani 1 1 d . . .
H3 H -0.2361 0.3974 0.2678 0.060 Uiso 1 1 calc R . .
C4 C -0.1841(5) 0.2405(4) 0.1993(3) 0.0430(16) Uani 1 1 d . . .
C5 C -0.1503(5) 0.1855(4) 0.2763(4) 0.0481(17) Uani 1 1 d . . .
C6 C -0.0949(5) 0.0859(4) 0.2569(4) 0.0481(18) Uani 1 1 d . . .
C7 C -0.0649(5) 0.0381(5) 0.3359(4) 0.0528(19) Uani 1 1 d . . .
H7 H -0.0288 -0.0296 0.3236 0.063 Uiso 1 1 calc R . .
C8 C -0.0895(6) 0.0927(5) 0.4332(4) 0.061(2) Uani 1 1 d . . .
H8 H -0.0691 0.0614 0.4860 0.073 Uiso 1 1 calc R . .
C9 C -0.1421(5) 0.1894(5) 0.4512(4) 0.060(2) Uani 1 1 d . . .
H9 H -0.1582 0.2251 0.5163 0.072 Uiso 1 1 calc R . .
C10 C -0.1723(5) 0.2361(5) 0.3739(4) 0.0517(18) Uani 1 1 d . . .
H10 H -0.2085 0.3038 0.3875 0.062 Uiso 1 1 calc R . .
C11 C -0.3608(7) 0.4886(5) -0.0745(5) 0.084(3) Uani 1 1 d . . .
H11A H -0.4133 0.4482 -0.1415 0.126 Uiso 1 1 calc R . .
H11B H -0.2952 0.5332 -0.0832 0.126 Uiso 1 1 calc R . .
H11C H -0.4065 0.5381 -0.0311 0.126 Uiso 1 1 calc R . .
C12 C 0.3594(5) -0.1804(4) 0.3865(4) 0.0535(18) Uani 1 1 d . . .
C13 C 0.3123(5) -0.0744(4) 0.3779(4) 0.0480(17) Uani 1 1 d . . .
C14 C 0.3074(5) 0.0271(4) 0.4535(4) 0.0550(19) Uani 1 1 d . . .
H14 H 0.3364 0.0468 0.5253 0.066 Uiso 1 1 calc R . .
C15 C 0.2507(5) 0.0926(4) 0.4000(4) 0.0486(17) Uani 1 1 d . . .
C16 C 0.2141(5) 0.2050(4) 0.4376(4) 0.0520(19) Uani 1 1 d . . .
C17 C 0.1624(5) 0.2645(4) 0.3733(4) 0.0508(18) Uani 1 1 d . . .
C18 C 0.1267(6) 0.3682(5) 0.4170(4) 0.061(2) Uani 1 1 d . . .
H18 H 0.0867 0.4056 0.3737 0.073 Uiso 1 1 calc R . .
C19 C 0.1472(6) 0.4186(5) 0.5208(4) 0.065(2) Uani 1 1 d . . .
H19 H 0.1206 0.4897 0.5476 0.078 Uiso 1 1 calc R . .
C20 C 0.2068(6) 0.3675(5) 0.5883(5) 0.069(2) Uani 1 1 d . . .
H20 H 0.2267 0.4046 0.6601 0.083 Uiso 1 1 calc R . .
C21 C 0.2346(6) 0.2624(5) 0.5462(4) 0.063(2) Uani 1 1 d . . .
H21 H 0.2697 0.2245 0.5908 0.076 Uiso 1 1 calc R . .
C22 C 0.4514(7) -0.2657(5) 0.5037(5) 0.088(3) Uani 1 1 d . . .
H22A H 0.3861 -0.3089 0.5141 0.132 Uiso 1 1 calc R . .
H22B H 0.5171 -0.2437 0.5649 0.132 Uiso 1 1 calc R . .
H22C H 0.4800 -0.3115 0.4448 0.132 Uiso 1 1 calc R . .
C23 C 0.3623(5) 0.1223(4) 0.0764(4) 0.0514(18) Uani 1 1 d . . .
C24 C 0.4822(5) 0.1733(5) 0.0756(4) 0.066(2) Uani 1 1 d . . .
H24A H 0.4727 0.2439 0.0625 0.100 Uiso 1 1 calc R . .
H24B H 0.5144 0.1218 0.0219 0.100 Uiso 1 1 calc R . .
H24C H 0.5373 0.1872 0.1421 0.100 Uiso 1 1 calc R . .
C25 C 0.0853(5) 0.2082(4) 0.0335(4) 0.0523(18) Uani 1 1 d . . .
H25A H 0.0558 0.2656 0.0851 0.078 Uiso 1 1 calc R . .
H25B H 0.0385 0.2008 -0.0348 0.078 Uiso 1 1 calc R . .
H25C H 0.1695 0.2297 0.0387 0.078 Uiso 1 1 calc R . .
C26 C 0.5770(6) 0.0128(5) 0.2465(5) 0.077(3) Uani 1 1 d . . .
H26A H 0.5902 0.0135 0.1807 0.116 Uiso 1 1 calc R . .
H26B H 0.6500 0.0449 0.3000 0.116 Uiso 1 1 calc R . .
H26C H 0.5113 0.0569 0.2633 0.116 Uiso 1 1 calc R . .
C27 C 0.6692(6) -0.1793(5) 0.1996(5) 0.073(2) Uani 1 1 d . . .
H27A H 0.6620 -0.2603 0.1844 0.110 Uiso 1 1 calc R . .
H27B H 0.7403 -0.1448 0.2546 0.110 Uiso 1 1 calc R . .
H27C H 0.6767 -0.1626 0.1383 0.110 Uiso 1 1 calc R . .
C28 C -0.0624(8) -0.2941(7) 0.2091(7) 0.123(4) Uani 1 1 d . . .
H28A H -0.0688 -0.2151 0.2175 0.185 Uiso 0.782(3) 1 calc PR A 1
H28B H -0.0972 -0.3134 0.2595 0.185 Uiso 0.782(3) 1 calc PR A 1
H28C H -0.1056 -0.3404 0.1400 0.185 Uiso 0.782(3) 1 calc PR A 1
H28D H -0.0430 -0.3027 0.2766 0.185 Uiso 0.218(3) 1 d PR A 2
H28E H -0.1486 -0.3124 0.1799 0.185 Uiso 0.218(3) 1 d PR A 2
H28F H -0.0391 -0.2168 0.2158 0.185 Uiso 0.218(3) 1 d PR A 2
C29 C 0.0668(8) -0.4590(7) 0.2105(6) 0.123(4) Uani 1 1 d . . .
H29A H 0.1458 -0.4861 0.2191 0.185 Uiso 0.782(3) 1 calc PR A 1
H29B H 0.0187 -0.5003 0.1418 0.185 Uiso 0.782(3) 1 calc PR A 1
H29C H 0.0268 -0.4703 0.2615 0.185 Uiso 0.782(3) 1 calc PR A 1
H29D H 0.1404 -0.4872 0.1926 0.185 Uiso 0.218(3) 1 d PR A 2
H29E H 0.0073 -0.5220 0.1970 0.185 Uiso 0.218(3) 1 d PR A 2
H29F H 0.0840 -0.4137 0.2831 0.185 Uiso 0.218(3) 1 d PR A 2
C30 C 0.4431(9) 0.4221(9) 0.3212(7) 0.160(6) Uani 1 1 d . . .
H30A H 0.4951 0.4785 0.3116 0.240 Uiso 1 1 calc R . .
H30B H 0.4787 0.3514 0.3068 0.240 Uiso 1 1 calc R . .
H30C H 0.4341 0.4472 0.3919 0.240 Uiso 1 1 calc R . .


_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 O10 1.808(3) . ?
Mn1 O6 1.833(3) . ?
Mn1 N6 1.925(4) . ?
Mn1 O9 1.956(3) . ?
Mn1 O7 2.127(4) . ?
Mn1 Mn2 2.8134(10) 2 ?
Mn2 O10 1.796(3) 2 ?
Mn2 O3 1.877(3) . ?
Mn2 N3 1.955(4) . ?
Mn2 O9 1.974(3) 2 ?
Mn2 O8 2.123(4) 2 ?
Mn2 O9 2.333(3) . ?
Mn2 Mn1 2.8134(10) 2 ?
Mn3 O10 2.069(3) . ?
Mn3 O11 2.080(4) . ?
Mn3 O12 2.111(4) . ?
Mn3 N2 2.182(4) 2 ?
Mn3 N5 2.212(4) . ?
N2 C2 1.333(6) . ?
N2 N3 1.334(6) . ?
N2 Mn3 2.182(4) 2 ?
N3 C4 1.353(6) . ?
N5 C13 1.305(6) . ?
N5 N6 1.352(6) . ?
N6 C15 1.338(6) . ?
O1 C1 1.306(6) . ?
O1 C11 1.397(8) . ?
O2 C1 1.183(6) . ?
O3 C6 1.329(6) . ?
O4 C12 1.320(6) . ?
O4 C22 1.416(7) . ?
O5 C12 1.162(6) . ?
O6 C17 1.319(6) . ?
O7 C23 1.257(7) . ?
O8 C23 1.263(5) . ?
O8 Mn2 2.123(4) 2 ?
O9 C25 1.451(6) . ?
O9 Mn2 1.974(3) 2 ?
O10 Mn2 1.796(3) 2 ?
O11 S1 1.479(3) . ?
O12 S2 1.476(5) . ?
O12 S2' 1.484(12) . ?
O13 C30 1.418(11) . ?
O13 H13 0.8200 . ?
S1 C26 1.718(7) . ?
S1 C27 1.735(7) . ?
S2 C28 1.656(9) . ?
S2 C29 1.706(9) . ?
S2 H28D 1.6979 . ?
S2 H29F 1.6339 . ?
S2' C28 1.631(13) . ?
S2' C29 1.729(14) . ?
C1 C2 1.431(8) . ?
C2 C3 1.340(8) . ?
C3 C4 1.349(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.442(8) . ?
C5 C10 1.379(7) . ?
C5 C6 1.381(8) . ?
C6 C7 1.399(8) . ?
C7 C8 1.397(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.334(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.470(8) . ?
C13 C14 1.372(7) . ?
C14 C15 1.361(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.437(7) . ?
C16 C17 1.387(8) . ?
C16 C21 1.413(7) . ?
C17 C18 1.353(8) . ?
C18 C19 1.342(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.328(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.478(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
O10 Mn1 O6 176.11(17) . . ?
O10 Mn1 N6 90.98(16) . . ?
O6 Mn1 N6 89.40(16) . . ?
O10 Mn1 O9 81.08(14) . . ?
O6 Mn1 O9 97.95(14) . . ?
N6 Mn1 O9 168.28(15) . . ?
O10 Mn1 O7 92.41(15) . . ?
O6 Mn1 O7 91.35(15) . . ?
N6 Mn1 O7 99.12(17) . . ?
O9 Mn1 O7 89.87(14) . . ?
O10 Mn1 Mn2 38.54(11) . 2 ?
O6 Mn1 Mn2 141.42(12) . 2 ?
N6 Mn1 Mn2 129.13(12) . 2 ?
O9 Mn1 Mn2 44.53(9) . 2 ?
O7 Mn1 Mn2 81.70(9) . 2 ?
O10 Mn2 O3 170.85(16) 2 . ?
O10 Mn2 N3 89.37(16) 2 . ?
O3 Mn2 N3 89.99(15) . . ?
O10 Mn2 O9 80.89(14) 2 2 ?
O3 Mn2 O9 98.93(14) . 2 ?
N3 Mn2 O9 169.34(17) . 2 ?
O10 Mn2 O8 94.24(14) 2 2 ?
O3 Mn2 O8 94.90(15) . 2 ?
N3 Mn2 O8 96.56(16) . 2 ?
O9 Mn2 O8 88.53(13) 2 2 ?
O10 Mn2 O9 89.39(14) 2 . ?
O3 Mn2 O9 81.64(14) . . ?
N3 Mn2 O9 97.57(14) . . ?
O9 Mn2 O9 78.12(12) 2 . ?
O8 Mn2 O9 165.44(13) 2 . ?
O10 Mn2 Mn1 38.84(10) 2 2 ?
O3 Mn2 Mn1 142.72(10) . 2 ?
N3 Mn2 Mn1 127.29(12) . 2 ?
O9 Mn2 Mn1 44.04(9) 2 2 ?
O8 Mn2 Mn1 82.16(9) 2 2 ?
O9 Mn2 Mn1 92.01(7) . 2 ?
O10 Mn3 O11 113.44(16) . . ?
O10 Mn3 O12 110.68(16) . . ?
O11 Mn3 O12 135.88(17) . . ?
O10 Mn3 N2 80.07(14) . 2 ?
O11 Mn3 N2 92.31(15) . 2 ?
O12 Mn3 N2 94.45(15) . 2 ?
O10 Mn3 N5 79.82(14) . . ?
O11 Mn3 N5 92.02(15) . . ?
O12 Mn3 N5 96.33(16) . . ?
N2 Mn3 N5 159.49(17) 2 . ?
C2 N2 N3 106.1(4) . . ?
C2 N2 Mn3 133.3(4) . 2 ?
N3 N2 Mn3 119.3(3) . 2 ?
N2 N3 C4 109.5(4) . . ?
N2 N3 Mn2 122.5(3) . . ?
C4 N3 Mn2 128.0(4) . . ?
C13 N5 N6 107.3(4) . . ?
C13 N5 Mn3 132.7(4) . . ?
N6 N5 Mn3 119.8(3) . . ?
C15 N6 N5 108.4(4) . . ?
C15 N6 Mn1 129.7(4) . . ?
N5 N6 Mn1 121.6(3) . . ?
C1 O1 C11 118.8(4) . . ?
C6 O3 Mn2 128.9(3) . . ?
C12 O4 C22 115.3(4) . . ?
C17 O6 Mn1 134.1(4) . . ?
C23 O7 Mn1 126.6(3) . . ?
C23 O8 Mn2 125.9(4) . 2 ?
C25 O9 Mn1 121.2(2) . . ?
C25 O9 Mn2 122.6(3) . 2 ?
Mn1 O9 Mn2 91.43(14) . 2 ?
C25 O9 Mn2 111.4(3) . . ?
Mn1 O9 Mn2 104.96(15) . . ?
Mn2 O9 Mn2 101.88(12) 2 . ?
Mn2 O10 Mn1 102.62(17) 2 . ?
Mn2 O10 Mn3 127.82(16) 2 . ?
Mn1 O10 Mn3 127.02(16) . . ?
S1 O11 Mn3 131.9(2) . . ?
S2 O12 S2' 55.2(4) . . ?
S2 O12 Mn3 126.1(2) . . ?
S2' O12 Mn3 167.4(5) . . ?
C30 O13 H13 109.5 . . ?
O11 S1 C26 106.5(3) . . ?
O11 S1 C27 104.6(2) . . ?
C26 S1 C27 96.8(3) . . ?
O12 S2 C28 105.8(4) . . ?
O12 S2 C29 104.2(4) . . ?
C28 S2 C29 99.2(5) . . ?
O12 S2 H28D 139.0 . . ?
C28 S2 H28D 33.2 . . ?
C29 S2 H28D 88.6 . . ?
O12 S2 H29F 133.4 . . ?
C28 S2 H29F 101.0 . . ?
C29 S2 H29F 33.3 . . ?
H28D S2 H29F 75.1 . . ?
O12 S2' C28 106.7(6) . . ?
O12 S2' C29 102.8(7) . . ?
C28 S2' C29 99.2(7) . . ?
O2 C1 O1 122.5(6) . . ?
O2 C1 C2 124.4(5) . . ?
O1 C1 C2 113.2(4) . . ?
N2 C2 C3 110.5(5) . . ?
N2 C2 C1 118.4(5) . . ?
C3 C2 C1 131.0(5) . . ?
C2 C3 C4 106.7(5) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C3 C4 N3 107.1(5) . . ?
C3 C4 C5 131.0(5) . . ?
N3 C4 C5 121.9(5) . . ?
C10 C5 C6 118.9(5) . . ?
C10 C5 C4 118.3(5) . . ?
C6 C5 C4 122.8(5) . . ?
O3 C6 C5 124.4(5) . . ?
O3 C6 C7 116.4(5) . . ?
C5 C6 C7 119.2(5) . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 121.7(5) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O4 125.3(6) . . ?
O5 C12 C13 124.4(5) . . ?
O4 C12 C13 110.2(4) . . ?
N5 C13 C14 110.9(5) . . ?
N5 C13 C12 118.5(4) . . ?
C14 C13 C12 130.7(5) . . ?
C15 C14 C13 104.6(4) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N6 C15 C14 108.9(4) . . ?
N6 C15 C16 120.9(5) . . ?
C14 C15 C16 130.2(4) . . ?
C17 C16 C21 116.5(5) . . ?
C17 C16 C15 124.0(4) . . ?
C21 C16 C15 119.5(5) . . ?
O6 C17 C18 119.6(5) . . ?
O6 C17 C16 121.4(5) . . ?
C18 C17 C16 119.0(5) . . ?
C19 C18 C17 122.1(6) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 121.4(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 116.9(5) . . ?
C21 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
C20 C21 C16 123.9(6) . . ?
C20 C21 H21 118.1 . . ?
C16 C21 H21 118.1 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 123.3(5) . . ?
O7 C23 C24 120.0(4) . . ?
O8 C23 C24 116.6(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 H25A 109.5 . . ?
O9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2' C28 S2 49.3(4) . . ?
S2' C28 H28A 126.6 . . ?
S2 C28 H28A 109.5 . . ?
S2' C28 H28B 123.6 . . ?
S2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S2' C28 H28C 60.2 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S2' C28 H28D 109.6 . . ?
S2 C28 H28D 75.8 . . ?
H28A C28 H28D 109.2 . . ?
H28B C28 H28D 36.5 . . ?
H28C C28 H28D 136.1 . . ?
S2' C28 H28E 108.8 . . ?
S2 C28 H28E 156.2 . . ?
H28A C28 H28E 91.0 . . ?
H28B C28 H28E 73.0 . . ?
H28C C28 H28E 50.2 . . ?
H28D C28 H28E 109.5 . . ?
S2' C28 H28F 110.0 . . ?
S2 C28 H28F 89.4 . . ?
H28A C28 H28F 20.5 . . ?
H28B C28 H28F 122.6 . . ?
H28C C28 H28F 114.1 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
S2 C29 S2' 47.1(4) . . ?
S2 C29 H29A 109.5 . . ?
S2' C29 H29A 127.3 . . ?
S2 C29 H29B 109.5 . . ?
S2' C29 H29B 62.5 . . ?
H29A C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
S2' C29 H29C 122.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S2 C29 H29D 105.3 . . ?
S2' C29 H29D 108.5 . . ?
H29A C29 H29D 21.5 . . ?
H29B C29 H29D 92.2 . . ?
H29C C29 H29D 129.0 . . ?
S2 C29 H29E 143.0 . . ?
S2' C29 H29E 108.2 . . ?
H29A C29 H29E 107.5 . . ?
H29B C29 H29E 57.5 . . ?
H29C C29 H29E 55.7 . . ?
H29D C29 H29E 109.5 . . ?
S2 C29 H29F 69.2 . . ?
S2' C29 H29F 111.7 . . ?
H29A C29 H29F 90.9 . . ?
H29B C29 H29F 158.0 . . ?
H29C C29 H29F 53.9 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
O13 C30 H30A 109.5 . . ?
O13 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O13 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C2 N2 N3 C4 -3.1(5) . . . . ?
Mn3 N2 N3 C4 -172.0(3) 2 . . . ?
C2 N2 N3 Mn2 177.9(3) . . . . ?
Mn3 N2 N3 Mn2 8.9(5) 2 . . . ?
O10 Mn2 N3 N2 -2.5(4) 2 . . . ?
O3 Mn2 N3 N2 168.4(4) . . . . ?
O9 Mn2 N3 N2 21.4(10) 2 . . . ?
O8 Mn2 N3 N2 -96.7(4) 2 . . . ?
O9 Mn2 N3 N2 86.8(4) . . . . ?
Mn1 Mn2 N3 N2 -11.6(4) 2 . . . ?
O10 Mn2 N3 C4 178.7(4) 2 . . . ?
O3 Mn2 N3 C4 -10.5(4) . . . . ?
O9 Mn2 N3 C4 -157.4(7) 2 . . . ?
O8 Mn2 N3 C4 84.5(4) 2 . . . ?
O9 Mn2 N3 C4 -92.0(4) . . . . ?
Mn1 Mn2 N3 C4 169.6(4) 2 . . . ?
O10 Mn3 N5 C13 -177.9(5) . . . . ?
O11 Mn3 N5 C13 -64.5(5) . . . . ?
O12 Mn3 N5 C13 72.1(5) . . . . ?
N2 Mn3 N5 C13 -166.6(5) 2 . . . ?
O10 Mn3 N5 N6 -4.0(4) . . . . ?
O11 Mn3 N5 N6 109.5(4) . . . . ?
O12 Mn3 N5 N6 -113.9(4) . . . . ?
N2 Mn3 N5 N6 7.4(7) 2 . . . ?
C13 N5 N6 C15 -0.3(6) . . . . ?
Mn3 N5 N6 C15 -175.6(4) . . . . ?
C13 N5 N6 Mn1 174.5(4) . . . . ?
Mn3 N5 N6 Mn1 -0.8(5) . . . . ?
O10 Mn1 N6 C15 179.3(5) . . . . ?
O6 Mn1 N6 C15 -4.6(5) . . . . ?
O9 Mn1 N6 C15 -133.7(7) . . . . ?
O7 Mn1 N6 C15 86.7(5) . . . . ?
Mn2 Mn1 N6 C15 173.4(4) 2 . . . ?
O10 Mn1 N6 N5 5.7(4) . . . . ?
O6 Mn1 N6 N5 -178.2(4) . . . . ?
O9 Mn1 N6 N5 52.7(10) . . . . ?
O7 Mn1 N6 N5 -86.9(4) . . . . ?
Mn2 Mn1 N6 N5 -0.2(5) 2 . . . ?
O10 Mn2 O3 C6 108.0(10) 2 . . . ?
N3 Mn2 O3 C6 22.0(4) . . . . ?
O9 Mn2 O3 C6 -163.8(4) 2 . . . ?
O8 Mn2 O3 C6 -74.5(4) 2 . . . ?
O9 Mn2 O3 C6 119.7(4) . . . . ?
Mn1 Mn2 O3 C6 -158.0(3) 2 . . . ?
O10 Mn1 O6 C17 93(2) . . . . ?
N6 Mn1 O6 C17 -2.3(5) . . . . ?
O9 Mn1 O6 C17 168.5(5) . . . . ?
O7 Mn1 O6 C17 -101.4(5) . . . . ?
Mn2 Mn1 O6 C17 -179.8(4) 2 . . . ?
O10 Mn1 O7 C23 37.8(5) . . . . ?
O6 Mn1 O7 C23 -141.3(5) . . . . ?
N6 Mn1 O7 C23 129.1(5) . . . . ?
O9 Mn1 O7 C23 -43.3(5) . . . . ?
Mn2 Mn1 O7 C23 0.6(4) 2 . . . ?
O10 Mn1 O9 C25 -144.4(4) . . . . ?
O6 Mn1 O9 C25 39.4(4) . . . . ?
N6 Mn1 O9 C25 167.8(8) . . . . ?
O7 Mn1 O9 C25 -52.0(4) . . . . ?
Mn2 Mn1 O9 C25 -130.2(4) 2 . . . ?
O10 Mn1 O9 Mn2 -14.21(15) . . . 2 ?
O6 Mn1 O9 Mn2 169.60(15) . . . 2 ?
N6 Mn1 O9 Mn2 -62.0(9) . . . 2 ?
O7 Mn1 O9 Mn2 78.26(14) . . . 2 ?
O10 Mn1 O9 Mn2 88.50(15) . . . . ?
O6 Mn1 O9 Mn2 -87.70(16) . . . . ?
N6 Mn1 O9 Mn2 40.7(9) . . . . ?
O7 Mn1 O9 Mn2 -179.04(13) . . . . ?
Mn2 Mn1 O9 Mn2 102.70(15) 2 . . . ?
O10 Mn2 O9 C25 51.6(3) 2 . . . ?
O3 Mn2 O9 C25 -126.6(3) . . . . ?
N3 Mn2 O9 C25 -37.7(3) . . . . ?
O9 Mn2 O9 C25 132.4(3) 2 . . . ?
O8 Mn2 O9 C25 156.3(5) 2 . . . ?
Mn1 Mn2 O9 C25 90.3(3) 2 . . . ?
O10 Mn2 O9 Mn1 -175.56(14) 2 . . . ?
O3 Mn2 O9 Mn1 6.29(14) . . . . ?
N3 Mn2 O9 Mn1 95.16(17) . . . . ?
O9 Mn2 O9 Mn1 -94.74(17) 2 . . . ?
O8 Mn2 O9 Mn1 -70.9(5) 2 . . . ?
Mn1 Mn2 O9 Mn1 -136.80(11) 2 . . . ?
O10 Mn2 O9 Mn2 -80.82(15) 2 . . 2 ?
O3 Mn2 O9 Mn2 101.03(15) . . . 2 ?
N3 Mn2 O9 Mn2 -170.10(16) . . . 2 ?
O9 Mn2 O9 Mn2 0.0 2 . . 2 ?
O8 Mn2 O9 Mn2 23.9(5) 2 . . 2 ?
Mn1 Mn2 O9 Mn2 -42.06(12) 2 . . 2 ?
O6 Mn1 O10 Mn2 92(2) . . . 2 ?
N6 Mn1 O10 Mn2 -172.62(19) . . . 2 ?
O9 Mn1 O10 Mn2 16.04(16) . . . 2 ?
O7 Mn1 O10 Mn2 -73.45(17) . . . 2 ?
O6 Mn1 O10 Mn3 -105(2) . . . . ?
N6 Mn1 O10 Mn3 -9.7(3) . . . . ?
O9 Mn1 O10 Mn3 178.9(3) . . . . ?
O7 Mn1 O10 Mn3 89.5(2) . . . . ?
Mn2 Mn1 O10 Mn3 162.9(3) 2 . . . ?
O11 Mn3 O10 Mn2 79.8(2) . . . 2 ?
O12 Mn3 O10 Mn2 -99.5(2) . . . 2 ?
N2 Mn3 O10 Mn2 -8.4(2) 2 . . 2 ?
N5 Mn3 O10 Mn2 167.6(3) . . . 2 ?
O11 Mn3 O10 Mn1 -78.9(3) . . . . ?
O12 Mn3 O10 Mn1 101.8(2) . . . . ?
N2 Mn3 O10 Mn1 -167.1(3) 2 . . . ?
N5 Mn3 O10 Mn1 8.9(2) . . . . ?
O10 Mn3 O11 S1 93.9(4) . . . . ?
O12 Mn3 O11 S1 -87.1(4) . . . . ?
N2 Mn3 O11 S1 174.1(4) 2 . . . ?
N5 Mn3 O11 S1 14.1(4) . . . . ?
O10 Mn3 O12 S2 -94.1(3) . . . . ?
O11 Mn3 O12 S2 86.9(4) . . . . ?
N2 Mn3 O12 S2 -175.1(3) 2 . . . ?
N5 Mn3 O12 S2 -12.6(4) . . . . ?
O10 Mn3 O12 S2' -2.6(19) . . . . ?
O11 Mn3 O12 S2' 178.4(19) . . . . ?
N2 Mn3 O12 S2' -83.6(19) 2 . . . ?
N5 Mn3 O12 S2' 78.9(19) . . . . ?
Mn3 O11 S1 C26 -95.6(4) . . . . ?
Mn3 O11 S1 C27 162.5(4) . . . . ?
S2' O12 S2 C28 -49.4(6) . . . . ?
Mn3 O12 S2 C28 115.3(4) . . . . ?
S2' O12 S2 C29 54.7(6) . . . . ?
Mn3 O12 S2 C29 -140.7(4) . . . . ?
S2 O12 S2' C28 50.7(5) . . . . ?
Mn3 O12 S2' C28 -50(2) . . . . ?
S2 O12 S2' C29 -53.1(4) . . . . ?
Mn3 O12 S2' C29 -153.6(16) . . . . ?
C11 O1 C1 O2 -2.4(9) . . . . ?
C11 O1 C1 C2 178.1(5) . . . . ?
N3 N2 C2 C3 4.1(6) . . . . ?
Mn3 N2 C2 C3 170.9(4) 2 . . . ?
N3 N2 C2 C1 -179.6(5) . . . . ?
Mn3 N2 C2 C1 -12.9(8) 2 . . . ?
O2 C1 C2 N2 -173.5(6) . . . . ?
O1 C1 C2 N2 6.0(8) . . . . ?
O2 C1 C2 C3 1.9(11) . . . . ?
O1 C1 C2 C3 -178.7(6) . . . . ?
N2 C2 C3 C4 -3.5(7) . . . . ?
C1 C2 C3 C4 -179.2(6) . . . . ?
C2 C3 C4 N3 1.5(6) . . . . ?
C2 C3 C4 C5 -175.6(6) . . . . ?
N2 N3 C4 C3 1.0(6) . . . . ?
Mn2 N3 C4 C3 179.9(4) . . . . ?
N2 N3 C4 C5 178.4(5) . . . . ?
Mn2 N3 C4 C5 -2.6(7) . . . . ?
C3 C4 C5 C10 6.5(9) . . . . ?
N3 C4 C5 C10 -170.3(5) . . . . ?
C3 C4 C5 C6 -172.2(6) . . . . ?
N3 C4 C5 C6 11.0(8) . . . . ?
Mn2 O3 C6 C5 -20.7(7) . . . . ?
Mn2 O3 C6 C7 159.7(4) . . . . ?
C10 C5 C6 O3 -178.4(5) . . . . ?
C4 C5 C6 O3 0.3(8) . . . . ?
C10 C5 C6 C7 1.3(8) . . . . ?
C4 C5 C6 C7 179.9(5) . . . . ?
O3 C6 C7 C8 178.6(5) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C6 C7 C8 C9 0.5(9) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C5 0.3(9) . . . . ?
C6 C5 C10 C9 -0.9(8) . . . . ?
C4 C5 C10 C9 -179.6(5) . . . . ?
C22 O4 C12 O5 -4.5(9) . . . . ?
C22 O4 C12 C13 176.6(5) . . . . ?
N6 N5 C13 C14 -0.4(7) . . . . ?
Mn3 N5 C13 C14 174.1(4) . . . . ?
N6 N5 C13 C12 178.6(5) . . . . ?
Mn3 N5 C13 C12 -6.9(8) . . . . ?
O5 C12 C13 N5 -1.4(10) . . . . ?
O4 C12 C13 N5 177.5(5) . . . . ?
O5 C12 C13 C14 177.3(7) . . . . ?
O4 C12 C13 C14 -3.7(9) . . . . ?
N5 C13 C14 C15 0.9(7) . . . . ?
C12 C13 C14 C15 -177.9(6) . . . . ?
N5 N6 C15 C14 0.9(6) . . . . ?
Mn1 N6 C15 C14 -173.4(4) . . . . ?
N5 N6 C15 C16 -176.7(5) . . . . ?
Mn1 N6 C15 C16 9.0(8) . . . . ?
C13 C14 C15 N6 -1.1(7) . . . . ?
C13 C14 C15 C16 176.2(6) . . . . ?
N6 C15 C16 C17 -6.6(9) . . . . ?
C14 C15 C16 C17 176.3(6) . . . . ?
N6 C15 C16 C21 175.7(5) . . . . ?
C14 C15 C16 C21 -1.3(10) . . . . ?
Mn1 O6 C17 C18 -172.7(4) . . . . ?
Mn1 O6 C17 C16 4.4(9) . . . . ?
C21 C16 C17 O6 177.9(5) . . . . ?
C15 C16 C17 O6 0.2(9) . . . . ?
C21 C16 C17 C18 -5.0(9) . . . . ?
C15 C16 C17 C18 177.3(6) . . . . ?
O6 C17 C18 C19 -178.2(6) . . . . ?
C16 C17 C18 C19 4.6(10) . . . . ?
C17 C18 C19 C20 0.5(11) . . . . ?
C18 C19 C20 C21 -5.0(10) . . . . ?
C19 C20 C21 C16 4.5(10) . . . . ?
C17 C16 C21 C20 0.5(10) . . . . ?
C15 C16 C21 C20 178.3(6) . . . . ?
Mn1 O7 C23 O8 3.3(8) . . . . ?
Mn1 O7 C23 C24 -178.4(4) . . . . ?
Mn2 O8 C23 O7 -6.8(8) 2 . . . ?
Mn2 O8 C23 C24 174.8(4) 2 . . . ?
O12 S2' C28 S2 -48.3(5) . . . . ?
C29 S2' C28 S2 58.1(5) . . . . ?
O12 S2 C28 S2' 48.4(6) . . . . ?
C29 S2 C28 S2' -59.4(6) . . . . ?
O12 S2 C29 S2' -51.8(6) . . . . ?
C28 S2 C29 S2' 57.2(6) . . . . ?
O12 S2' C29 S2 51.0(4) . . . . ?
C28 S2' C29 S2 -58.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.939
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.151

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 0.000 0.000 0.007 914.7 69.6
2 0.250 0.250 0.000 105.0 25.6
3 0.750 0.250 0.500 105.0 25.6
4 0.500 0.500 0.236 914.7 69.6
5 0.500 0.204 0.750 27.5 2.4
6 0.359 0.251 0.705 27.9 5.0
7 0.641 0.251 0.795 27.8 4.0
8 0.141 0.249 0.295 27.9 5.0
9 0.859 0.249 0.205 27.9 6.0
10 0.000 0.295 0.250 27.6 1.0
11 0.250 0.750 0.500 105.0 25.6
12 0.750 0.750 0.000 105.0 25.6
13 0.000 0.704 0.750 27.5 2.4
14 0.141 0.751 0.795 27.8 4.0
15 0.859 0.751 0.705 27.9 5.0
16 0.359 0.749 0.205 27.9 6.0
17 0.641 0.749 0.295 27.9 5.0
18 0.500 0.795 0.250 27.6 1.0
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_131016d
_database_code_depnum_ccdc_archive 'CCDC 1003748'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 Mn4 N12 O12'
_chemical_formula_weight         1204.74

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I4(1)/a  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.683(2)
_cell_length_b                   22.683(2)
_cell_length_c                   11.5196(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5926.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1049
_cell_measurement_theta_min      2.685
_cell_measurement_theta_max      26.24

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            12158
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_sigmaI/netI    0.1442
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2618
_reflns_number_gt                993
_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)+(0.0503P)²+0.0000P] 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         2618
_refine_ls_number_parameters     175
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Mn1 Mn 0.40502(4) 0.69667(5) 0.10364(8) 0.0648(4) Uani 1 1 d . . .
N1 N 0.4421(3) 0.6324(2) 0.0111(5) 0.0641(16) Uani 1 1 d . . .
N2 N 0.3666(2) 0.7511(3) 0.2184(5) 0.0644(16) Uani 1 1 d . . .
N3 N 0.2687(3) 0.6533(3) 0.3600(6) 0.0826(18) Uani 1 1 d U . .
O1 O 0.3450(2) 0.6994(2) -0.0080(4) 0.0839(16) Uani 1 1 d . . .
O2 O 0.3356(2) 0.6423(2) 0.2196(5) 0.0914(18) Uani 1 1 d . . .
O3 O 0.43727(18) 0.78081(16) 0.0452(3) 0.0685(13) Uani 1 1 d . . .
H3A H 0.4137 0.7922 -0.0076 0.082 Uiso 1 1 d R . .
C11 C 0.2539(4) 0.5917(4) 0.3521(8) 0.140(4) Uani 1 1 d . . .
H11A H 0.2535 0.5799 0.2721 0.210 Uiso 1 1 calc R . .
H11B H 0.2156 0.5853 0.3855 0.210 Uiso 1 1 calc R . .
H11C H 0.2826 0.5689 0.3935 0.210 Uiso 1 1 calc R . .
C12 C 0.2352(4) 0.6817(4) 0.4533(8) 0.151(4) Uani 1 1 d U . .
H12A H 0.2605 0.6881 0.5188 0.226 Uiso 1 1 calc R . .
H12B H 0.2030 0.6567 0.4758 0.226 Uiso 1 1 calc R . .
H12C H 0.2201 0.7188 0.4264 0.226 Uiso 1 1 calc R . .
C1 C 0.3100(4) 0.6733(4) 0.2894(8) 0.072(2) Uani 1 1 d . . .
C2 C 0.3262(3) 0.7341(4) 0.2971(7) 0.070(2) Uani 1 1 d . . .
C3 C 0.4666(4) 0.5649(3) -0.1183(6) 0.084(2) Uani 1 1 d . . .
H3 H 0.4648 0.5380 -0.1791 0.100 Uiso 1 1 calc R . .
C4 C 0.4207(3) 0.6016(3) -0.0802(6) 0.069(2) Uani 1 1 d . . .
C5 C 0.3609(3) 0.6142(4) -0.1272(6) 0.078(2) Uani 1 1 d . . .
C6 C 0.3281(3) 0.6648(4) -0.0897(7) 0.072(2) Uani 1 1 d . . .
C7 C 0.2757(4) 0.6749(4) -0.1515(7) 0.093(3) Uani 1 1 d . . .
H7 H 0.2541 0.7085 -0.1330 0.112 Uiso 1 1 calc R . .
C8 C 0.2538(4) 0.6389(6) -0.2371(8) 0.124(4) Uani 1 1 d . . .
H8 H 0.2183 0.6479 -0.2733 0.149 Uiso 1 1 calc R . .
C9 C 0.2847(5) 0.5896(6) -0.2686(9) 0.152(5) Uani 1 1 d . . .
H9 H 0.2702 0.5649 -0.3264 0.182 Uiso 1 1 calc R . .
C10 C 0.3387(4) 0.5761(4) -0.2134(8) 0.122(3) Uani 1 1 d . . .
H10 H 0.3595 0.5423 -0.2338 0.146 Uiso 1 1 calc R . .


_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 O1 1.874(5) . ?
Mn1 O3 1.876(4) 12_766 ?
Mn1 N1 1.991(5) . ?
Mn1 N2 2.008(6) . ?
Mn1 O3 2.152(4) . ?
Mn1 O2 2.405(5) . ?
N1 C4 1.353(7) . ?
N1 N2 1.358(6) 12_766 ?
N2 C2 1.345(8) . ?
N2 N1 1.358(6) 15_565 ?
N3 C1 1.319(8) . ?
N3 C11 1.440(10) . ?
N3 C12 1.466(9) . ?
O1 C6 1.284(8) . ?
O2 C1 1.217(8) . ?
O3 Mn1 1.876(4) 15_565 ?
O3 H3A 0.8501 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 C2 1.431(9) . ?
C2 C3 1.411(9) 15_565 ?
C3 C4 1.403(9) . ?
C3 C2 1.411(9) 12_766 ?
C3 H3 0.9300 . ?
C4 C5 1.488(10) . ?
C5 C10 1.408(9) . ?
C5 C6 1.436(10) . ?
C6 C7 1.405(10) . ?
C7 C8 1.374(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

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
O1 Mn1 O3 173.44(19) . 12_766 ?
O1 Mn1 N1 87.9(2) . . ?
O3 Mn1 N1 85.5(2) 12_766 . ?
O1 Mn1 N2 96.6(2) . . ?
O3 Mn1 N2 89.87(19) 12_766 . ?
N1 Mn1 N2 170.2(3) . . ?
O1 Mn1 O3 90.16(19) . . ?
O3 Mn1 O3 91.8(2) 12_766 . ?
N1 Mn1 O3 109.75(19) . . ?
N2 Mn1 O3 78.9(2) . . ?
O1 Mn1 O2 85.6(2) . . ?
O3 Mn1 O2 96.00(18) 12_766 . ?
N1 Mn1 O2 101.4(2) . . ?
N2 Mn1 O2 70.5(2) . . ?
O3 Mn1 O2 148.35(17) . . ?
C4 N1 N2 109.8(6) . 12_766 ?
C4 N1 Mn1 130.0(6) . . ?
N2 N1 Mn1 120.1(5) 12_766 . ?
C2 N2 N1 109.6(6) . 15_565 ?
C2 N2 Mn1 124.3(5) . . ?
N1 N2 Mn1 125.6(5) 15_565 . ?
C1 N3 C11 117.4(7) . . ?
C1 N3 C12 132.0(8) . . ?
C11 N3 C12 110.5(7) . . ?
C6 O1 Mn1 134.4(5) . . ?
C1 O2 Mn1 112.6(5) . . ?
Mn1 O3 Mn1 122.17(19) 15_565 . ?
Mn1 O3 H3A 106.3 15_565 . ?
Mn1 O3 H3A 106.3 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C1 N3 123.2(8) . . ?
O2 C1 C2 118.4(8) . . ?
N3 C1 C2 118.4(8) . . ?
N2 C2 C3 106.8(7) . 15_565 ?
N2 C2 C1 114.2(7) . . ?
C3 C2 C1 138.9(8) 15_565 . ?
C4 C3 C2 107.3(7) . 12_766 ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 12_766 . ?
N1 C4 C3 106.5(7) . . ?
N1 C4 C5 120.7(7) . . ?
C3 C4 C5 132.5(8) . . ?
C10 C5 C6 121.1(8) . . ?
C10 C5 C4 117.7(8) . . ?
C6 C5 C4 121.1(7) . . ?
O1 C6 C7 121.6(8) . . ?
O1 C6 C5 123.7(7) . . ?
C7 C6 C5 114.6(8) . . ?
C8 C7 C6 124.9(9) . . ?
C8 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C9 C8 C7 119.4(10) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.1(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 119.7(9) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?

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
O1 Mn1 N1 C4 -10.2(6) . . . . ?
O3 Mn1 N1 C4 170.1(6) 12_766 . . . ?
N2 Mn1 N1 C4 108.2(13) . . . . ?
O3 Mn1 N1 C4 -99.6(6) . . . . ?
O2 Mn1 N1 C4 74.9(6) . . . . ?
O1 Mn1 N1 N2 165.0(5) . . . 12_766 ?
O3 Mn1 N1 N2 -14.7(5) 12_766 . . 12_766 ?
N2 Mn1 N1 N2 -76.6(12) . . . 12_766 ?
O3 Mn1 N1 N2 75.6(5) . . . 12_766 ?
O2 Mn1 N1 N2 -109.9(4) . . . 12_766 ?
O1 Mn1 N2 C2 83.9(6) . . . . ?
O3 Mn1 N2 C2 -95.4(5) 12_766 . . . ?
N1 Mn1 N2 C2 -33.8(15) . . . . ?
O3 Mn1 N2 C2 172.7(6) . . . . ?
O2 Mn1 N2 C2 1.0(5) . . . . ?
O1 Mn1 N2 N1 -105.2(5) . . . 15_565 ?
O3 Mn1 N2 N1 75.5(5) 12_766 . . 15_565 ?
N1 Mn1 N2 N1 137.0(12) . . . 15_565 ?
O3 Mn1 N2 N1 -16.4(5) . . . 15_565 ?
O2 Mn1 N2 N1 171.9(5) . . . 15_565 ?
O3 Mn1 O1 C6 18(2) 12_766 . . . ?
N1 Mn1 O1 C6 15.5(7) . . . . ?
N2 Mn1 O1 C6 -155.9(7) . . . . ?
O3 Mn1 O1 C6 125.2(7) . . . . ?
O2 Mn1 O1 C6 -86.2(7) . . . . ?
O1 Mn1 O2 C1 -97.3(6) . . . . ?
O3 Mn1 O2 C1 89.1(6) 12_766 . . . ?
N1 Mn1 O2 C1 175.7(6) . . . . ?
N2 Mn1 O2 C1 1.4(5) . . . . ?
O3 Mn1 O2 C1 -14.2(8) . . . . ?
O1 Mn1 O3 Mn1 124.6(3) . . . 15_565 ?
O3 Mn1 O3 Mn1 -61.6(2) 12_766 . . 15_565 ?
N1 Mn1 O3 Mn1 -147.5(3) . . . 15_565 ?
N2 Mn1 O3 Mn1 27.9(3) . . . 15_565 ?
O2 Mn1 O3 Mn1 42.9(5) . . . 15_565 ?
Mn1 O2 C1 N3 178.0(6) . . . . ?
Mn1 O2 C1 C2 -3.4(9) . . . . ?
C11 N3 C1 O2 -0.3(12) . . . . ?
C12 N3 C1 O2 176.1(8) . . . . ?
C11 N3 C1 C2 -178.9(7) . . . . ?
C12 N3 C1 C2 -2.5(12) . . . . ?
N1 N2 C2 C3 1.9(8) 15_565 . . 15_565 ?
Mn1 N2 C2 C3 174.1(4) . . . 15_565 ?
N1 N2 C2 C1 -175.1(6) 15_565 . . . ?
Mn1 N2 C2 C1 -3.0(9) . . . . ?
O2 C1 C2 N2 4.2(11) . . . . ?
N3 C1 C2 N2 -177.1(6) . . . . ?
O2 C1 C2 C3 -171.5(9) . . . 15_565 ?
N3 C1 C2 C3 7.2(14) . . . 15_565 ?
N2 N1 C4 C3 -0.1(7) 12_766 . . . ?
Mn1 N1 C4 C3 175.5(4) . . . . ?
N2 N1 C4 C5 -174.8(6) 12_766 . . . ?
Mn1 N1 C4 C5 0.8(9) . . . . ?
C2 C3 C4 N1 -1.1(8) 12_766 . . . ?
C2 C3 C4 C5 172.7(7) 12_766 . . . ?
N1 C4 C5 C10 -172.9(7) . . . . ?
C3 C4 C5 C10 14.0(12) . . . . ?
N1 C4 C5 C6 9.8(10) . . . . ?
C3 C4 C5 C6 -163.3(7) . . . . ?
Mn1 O1 C6 C7 171.3(5) . . . . ?
Mn1 O1 C6 C5 -10.1(11) . . . . ?
C10 C5 C6 O1 176.7(7) . . . . ?
C4 C5 C6 O1 -6.0(11) . . . . ?
C10 C5 C6 C7 -4.5(11) . . . . ?
C4 C5 C6 C7 172.7(6) . . . . ?
O1 C6 C7 C8 -177.7(8) . . . . ?
C5 C6 C7 C8 3.6(12) . . . . ?
C6 C7 C8 C9 -1.4(15) . . . . ?
C7 C8 C9 C10 -0.1(17) . . . . ?
C6 C5 C10 C9 3.5(13) . . . . ?
C4 C5 C10 C9 -173.9(8) . . . . ?
C8 C9 C10 C5 -1.0(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.075

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 0.000 0.250 0.125 324.5 12.8
2 0.000 0.750 -0.125 324.5 13.2
3 0.500 0.250 0.375 324.5 13.2
4 0.500 0.750 0.625 324.5 12.8
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_140314d
_database_code_depnum_ccdc_archive 'CCDC 1003749'
_audit_update_record             
;
2014-05-19 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 Mn2 N4 O10 S4'
_chemical_formula_weight         824.71

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   9.2195(8)
_cell_length_b                   18.7801(19)
_cell_length_c                   11.0378(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.254(2)
_cell_angle_gamma                90.00
_cell_volume                     1742.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            8586
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3059
_reflns_number_gt                2268
_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)+(0.0541P)²+5.1167P] 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         3059
_refine_ls_number_parameters     290
_refine_ls_number_restraints     900
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.010
_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 0.48319(8) 0.41340(4) 0.09627(6) 0.0415(2) Uani 1 1 d U . .
N1 N 0.6199(4) 0.50030(17) 0.1469(3) 0.0333(8) Uani 1 1 d U . .
N2 N 0.3499(4) 0.44226(18) -0.0875(3) 0.0343(8) Uani 1 1 d U . .
O1 O 0.6122(4) 0.39006(17) 0.2806(3) 0.0516(9) Uani 1 1 d U A .
O2 O 0.8095(4) 0.42647(18) 0.4670(3) 0.0553(9) Uani 1 1 d U A .
O3 O 0.3774(5) 0.3277(2) 0.0692(4) 0.0799(13) Uani 1 1 d U A .
O4 O 0.6782(9) 0.3749(5) 0.0347(8) 0.0506(18) Uani 0.667(16) 1 d PU A 1
O4' O 0.642(2) 0.3549(9) 0.0479(18) 0.054(3) Uani 0.333(16) 1 d PU A 2
O5 O 0.3077(5) 0.4636(3) 0.1614(4) 0.0864(13) Uani 1 1 d U A .
S1 S 0.7102(7) 0.3308(4) -0.0621(4) 0.0755(15) Uani 0.667(16) 1 d PU A 1
S2 S 0.2311(3) 0.40597(14) 0.2276(3) 0.0734(9) Uani 0.650(4) 1 d PU A 1
S1' S 0.6600(13) 0.3018(7) -0.0532(8) 0.077(2) Uani 0.333(16) 1 d PU A 2
S2' S 0.2049(6) 0.4895(3) 0.2391(5) 0.0778(17) Uani 0.350(4) 1 d PU A 2
C1 C 0.7209(5) 0.4348(2) 0.3507(4) 0.0402(10) Uani 1 1 d U . .
C2 C 0.7308(5) 0.4981(2) 0.2732(4) 0.0363(9) Uani 1 1 d U . .
C3 C 0.1679(5) 0.4449(2) -0.2973(4) 0.0407(10) Uani 1 1 d U . .
H3 H 0.0826 0.4334 -0.3766 0.049 Uiso 1 1 calc R . .
C4 C 0.2205(5) 0.4078(2) -0.1772(4) 0.0371(9) Uani 1 1 d U . .
C5 C 0.1565(5) 0.3430(2) -0.1435(4) 0.0399(10) Uani 1 1 d U A .
C6 C 0.2344(6) 0.3077(3) -0.0218(5) 0.0532(12) Uani 1 1 d U . .
C7 C 0.1651(6) 0.2475(3) 0.0057(5) 0.0569(13) Uani 1 1 d U A .
H7 H 0.2148 0.2251 0.0877 0.068 Uiso 1 1 calc R . .
C8 C 0.0249(6) 0.2207(3) -0.0863(5) 0.0551(13) Uani 1 1 d U . .
H8 H -0.0195 0.1801 -0.0669 0.066 Uiso 1 1 calc R A .
C9 C -0.0503(6) 0.2538(3) -0.2073(5) 0.0553(13) Uani 1 1 d U A .
H9 H -0.1445 0.2351 -0.2704 0.066 Uiso 1 1 calc R . .
C10 C 0.0136(6) 0.3144(3) -0.2352(5) 0.0481(11) Uani 1 1 d U . .
H10 H -0.0393 0.3368 -0.3167 0.058 Uiso 1 1 calc R A .
C11 C 0.6032(18) 0.3703(8) -0.2179(13) 0.095(4) Uani 0.667(16) 1 d PU A 1
H11A H 0.4912 0.3665 -0.2404 0.142 Uiso 0.667(16) 1 calc PR A 1
H11B H 0.6278 0.3463 -0.2840 0.142 Uiso 0.667(16) 1 calc PR A 1
H11C H 0.6321 0.4196 -0.2145 0.142 Uiso 0.667(16) 1 calc PR A 1
C12 C 0.603(2) 0.2522(7) -0.0841(15) 0.113(5) Uani 0.667(16) 1 d PU A 1
H12A H 0.6330 0.2288 0.0000 0.170 Uiso 0.667(16) 1 calc PR A 1
H12B H 0.6254 0.2216 -0.1440 0.170 Uiso 0.667(16) 1 calc PR A 1
H12C H 0.4912 0.2628 -0.1205 0.170 Uiso 0.667(16) 1 calc PR A 1
C13 C 0.0242(16) 0.4290(10) 0.1313(15) 0.118(5) Uani 0.650(4) 1 d PU A 1
H13A H 0.0161 0.4789 0.1100 0.176 Uiso 0.650(4) 1 calc PR A 1
H13B H -0.0364 0.4188 0.1821 0.176 Uiso 0.650(4) 1 calc PR A 1
H13C H -0.0167 0.4017 0.0507 0.176 Uiso 0.650(4) 1 calc PR A 1
C14 C 0.261(2) 0.4387(11) 0.3696(16) 0.127(5) Uani 0.650(4) 1 d PU A 1
H14A H 0.2917 0.4877 0.3727 0.191 Uiso 0.650(4) 1 calc PR A 1
H14B H 0.3438 0.4126 0.4379 0.191 Uiso 0.650(4) 1 calc PR A 1
H14C H 0.1647 0.4356 0.3833 0.191 Uiso 0.650(4) 1 calc PR A 1
C11' C 0.558(3) 0.3320(16) -0.215(3) 0.095(7) Uani 0.333(16) 1 d PU A 2
H11D H 0.4575 0.3515 -0.2254 0.143 Uiso 0.333(16) 1 calc PR A 2
H11E H 0.5408 0.2930 -0.2758 0.143 Uiso 0.333(16) 1 calc PR A 2
H11F H 0.6197 0.3681 -0.2338 0.143 Uiso 0.333(16) 1 calc PR A 2
C12' C 0.514(3) 0.2353(13) -0.078(3) 0.084(6) Uani 0.333(16) 1 d PU A 2
H12D H 0.5314 0.2138 0.0056 0.126 Uiso 0.333(16) 1 calc PR A 2
H12E H 0.5222 0.1996 -0.1373 0.126 Uiso 0.333(16) 1 calc PR A 2
H12F H 0.4104 0.2564 -0.1159 0.126 Uiso 0.333(16) 1 calc PR A 2
C13' C 0.061(3) 0.4454(18) 0.213(3) 0.109(6) Uani 0.350(4) 1 d PU A 2
H13D H -0.0305 0.4689 0.1487 0.164 Uiso 0.350(4) 1 calc PR A 2
H13E H 0.0481 0.4388 0.2938 0.164 Uiso 0.350(4) 1 calc PR A 2
H13F H 0.0739 0.3998 0.1786 0.164 Uiso 0.350(4) 1 calc PR A 2
C14' C 0.348(3) 0.4306(16) 0.405(2) 0.082(5) Uani 0.350(4) 1 d PU A 2
H14D H 0.2985 0.4280 0.4661 0.123 Uiso 0.350(4) 1 calc PR A 2
H14E H 0.4500 0.4531 0.4471 0.123 Uiso 0.350(4) 1 calc PR A 2
H14F H 0.3613 0.3834 0.3777 0.123 Uiso 0.350(4) 1 calc PR A 2


_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 O3 1.842(3) . ?
Mn1 O1 1.939(3) . ?
Mn1 N2 1.967(3) . ?
Mn1 N1 1.996(3) . ?
Mn1 O4' 2.065(19) . ?
Mn1 O5 2.231(4) . ?
Mn1 O4 2.285(8) . ?
N1 C2 1.349(5) . ?
N1 N2 1.350(5) 3_665 ?
N2 N1 1.350(5) 3_665 ?
N2 C4 1.361(5) . ?
O1 C1 1.293(5) . ?
O2 C1 1.216(5) . ?
O3 C6 1.342(6) . ?
O4 S1 1.474(9) . ?
O4' S1' 1.56(2) . ?
O5 S2' 1.593(6) . ?
O5 S2 1.621(5) . ?
S1 C12 1.737(13) . ?
S1 C11 1.757(13) . ?
S2 C14 1.599(18) . ?
S2 C13 1.814(15) . ?
S1' C11' 1.74(3) . ?
S1' C12' 1.77(2) . ?
S2' C13' 1.49(3) . ?
S2' C14' 2.08(2) . ?
C1 C2 1.488(6) . ?
C2 C3 1.374(6) 3_665 ?
C3 C2 1.374(6) 3_665 ?
C3 C4 1.396(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.466(6) . ?
C5 C10 1.398(6) . ?
C5 C6 1.402(6) . ?
C6 C7 1.393(7) . ?
C7 C8 1.370(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?

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
O3 Mn1 O1 91.64(14) . . ?
O3 Mn1 N2 90.49(14) . . ?
O1 Mn1 N2 176.82(15) . . ?
O3 Mn1 N1 172.40(14) . . ?
O1 Mn1 N1 81.16(13) . . ?
N2 Mn1 N1 96.80(13) . . ?
O3 Mn1 O4' 82.9(5) . . ?
O1 Mn1 O4' 87.5(5) . . ?
N2 Mn1 O4' 95.1(5) . . ?
N1 Mn1 O4' 94.3(5) . . ?
O3 Mn1 O5 90.9(2) . . ?
O1 Mn1 O5 88.34(16) . . ?
N2 Mn1 O5 89.27(16) . . ?
N1 Mn1 O5 91.29(17) . . ?
O4' Mn1 O5 172.5(5) . . ?
O3 Mn1 O4 95.9(3) . . ?
O1 Mn1 O4 91.3(2) . . ?
N2 Mn1 O4 90.9(2) . . ?
N1 Mn1 O4 81.9(2) . . ?
O4' Mn1 O4 13.7(5) . . ?
O5 Mn1 O4 173.1(3) . . ?
C2 N1 N2 107.9(3) . 3_665 ?
C2 N1 Mn1 112.8(3) . . ?
N2 N1 Mn1 138.6(2) 3_665 . ?
N1 N2 C4 108.7(3) 3_665 . ?
N1 N2 Mn1 123.7(2) 3_665 . ?
C4 N2 Mn1 127.5(3) . . ?
C1 O1 Mn1 118.1(3) . . ?
C6 O3 Mn1 131.1(3) . . ?
S1 O4 Mn1 144.1(4) . . ?
S1' O4' Mn1 145.4(10) . . ?
S2' O5 S2 59.7(3) . . ?
S2' O5 Mn1 166.6(3) . . ?
S2 O5 Mn1 111.8(3) . . ?
O4 S1 C12 107.9(6) . . ?
O4 S1 C11 105.9(6) . . ?
C12 S1 C11 99.4(7) . . ?
C14 S2 O5 104.7(7) . . ?
C14 S2 C13 101.4(8) . . ?
O5 S2 C13 97.1(6) . . ?
O4' S1' C11' 110.9(12) . . ?
O4' S1' C12' 105.3(11) . . ?
C11' S1' C12' 90.9(13) . . ?
C13' S2' O5 113.7(12) . . ?
C13' S2' C14' 93.8(14) . . ?
O5 S2' C14' 90.5(7) . . ?
O2 C1 O1 124.6(4) . . ?
O2 C1 C2 122.5(4) . . ?
O1 C1 C2 113.0(4) . . ?
N1 C2 C3 110.1(4) . 3_665 ?
N1 C2 C1 114.8(4) . . ?
C3 C2 C1 135.1(4) 3_665 . ?
C2 C3 C4 105.1(4) 3_665 . ?
C2 C3 H3 127.4 3_665 . ?
C4 C3 H3 127.4 . . ?
N2 C4 C3 108.3(4) . . ?
N2 C4 C5 122.2(4) . . ?
C3 C4 C5 129.5(4) . . ?
C10 C5 C6 118.1(4) . . ?
C10 C5 C4 119.6(4) . . ?
C6 C5 C4 122.3(4) . . ?
O3 C6 C7 117.5(4) . . ?
O3 C6 C5 123.0(4) . . ?
C7 C6 C5 119.5(4) . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 121.3(5) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
S1' C11' H11D 109.5 . . ?
S1' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
S1' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
S1' C12' H12D 109.5 . . ?
S1' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
S1' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
S2' C13' H13D 109.5 . . ?
S2' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
S2' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
S2' C14' H14D 109.5 . . ?
S2' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
S2' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?

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
O3 Mn1 N1 C2 -15.9(16) . . . . ?
O1 Mn1 N1 C2 2.8(3) . . . . ?
N2 Mn1 N1 C2 -179.7(3) . . . . ?
O4' Mn1 N1 C2 -84.1(6) . . . . ?
O5 Mn1 N1 C2 90.9(3) . . . . ?
O4 Mn1 N1 C2 -89.8(4) . . . . ?
O3 Mn1 N1 N2 152.4(14) . . . 3_665 ?
O1 Mn1 N1 N2 171.1(4) . . . 3_665 ?
N2 Mn1 N1 N2 -11.4(5) . . . 3_665 ?
O4' Mn1 N1 N2 84.3(6) . . . 3_665 ?
O5 Mn1 N1 N2 -100.8(4) . . . 3_665 ?
O4 Mn1 N1 N2 78.5(5) . . . 3_665 ?
O3 Mn1 N2 N1 -168.9(4) . . . 3_665 ?
O1 Mn1 N2 N1 59(3) . . . 3_665 ?
N1 Mn1 N2 N1 9.0(4) . . . 3_665 ?
O4' Mn1 N2 N1 -85.9(6) . . . 3_665 ?
O5 Mn1 N2 N1 100.2(3) . . . 3_665 ?
O4 Mn1 N2 N1 -72.9(4) . . . 3_665 ?
O3 Mn1 N2 C4 7.6(4) . . . . ?
O1 Mn1 N2 C4 -125(3) . . . . ?
N1 Mn1 N2 C4 -174.5(4) . . . . ?
O4' Mn1 N2 C4 90.5(6) . . . . ?
O5 Mn1 N2 C4 -83.3(4) . . . . ?
O4 Mn1 N2 C4 103.5(4) . . . . ?
O3 Mn1 O1 C1 177.0(4) . . . . ?
N2 Mn1 O1 C1 -51(3) . . . . ?
N1 Mn1 O1 C1 -0.6(3) . . . . ?
O4' Mn1 O1 C1 94.2(6) . . . . ?
O5 Mn1 O1 C1 -92.1(4) . . . . ?
O4 Mn1 O1 C1 81.0(4) . . . . ?
O1 Mn1 O3 C6 157.2(6) . . . . ?
N2 Mn1 O3 C6 -20.4(6) . . . . ?
N1 Mn1 O3 C6 175.7(12) . . . . ?
O4' Mn1 O3 C6 -115.4(7) . . . . ?
O5 Mn1 O3 C6 68.9(6) . . . . ?
O4 Mn1 O3 C6 -111.3(6) . . . . ?
O3 Mn1 O4 S1 40.7(8) . . . . ?
O1 Mn1 O4 S1 132.5(8) . . . . ?
N2 Mn1 O4 S1 -49.9(8) . . . . ?
N1 Mn1 O4 S1 -146.6(8) . . . . ?
O4' Mn1 O4 S1 58(2) . . . . ?
O5 Mn1 O4 S1 -140.9(15) . . . . ?
O3 Mn1 O4' S1' 49.2(17) . . . . ?
O1 Mn1 O4' S1' 141.2(17) . . . . ?
N2 Mn1 O4' S1' -40.6(17) . . . . ?
N1 Mn1 O4' S1' -137.9(17) . . . . ?
O5 Mn1 O4' S1' 84(4) . . . . ?
O4 Mn1 O4' S1' -113(4) . . . . ?
O3 Mn1 O5 S2' 76.8(16) . . . . ?
O1 Mn1 O5 S2' -14.8(16) . . . . ?
N2 Mn1 O5 S2' 167.3(16) . . . . ?
N1 Mn1 O5 S2' -96.0(16) . . . . ?
O4' Mn1 O5 S2' 42(4) . . . . ?
O4 Mn1 O5 S2' -102(2) . . . . ?
O3 Mn1 O5 S2 28.5(3) . . . . ?
O1 Mn1 O5 S2 -63.1(3) . . . . ?
N2 Mn1 O5 S2 119.0(3) . . . . ?
N1 Mn1 O5 S2 -144.2(3) . . . . ?
O4' Mn1 O5 S2 -6(4) . . . . ?
O4 Mn1 O5 S2 -149.8(19) . . . . ?
Mn1 O4 S1 C12 -42.8(10) . . . . ?
Mn1 O4 S1 C11 62.9(10) . . . . ?
S2' O5 S2 C14 -42.4(7) . . . . ?
Mn1 O5 S2 C14 126.1(7) . . . . ?
S2' O5 S2 C13 61.5(6) . . . . ?
Mn1 O5 S2 C13 -130.1(5) . . . . ?
Mn1 O4' S1' C11' 50(2) . . . . ?
Mn1 O4' S1' C12' -47(2) . . . . ?
S2 O5 S2' C13' -40.7(13) . . . . ?
Mn1 O5 S2' C13' -94(2) . . . . ?
S2 O5 S2' C14' 53.7(8) . . . . ?
Mn1 O5 S2' C14' 0.4(18) . . . . ?
Mn1 O1 C1 O2 -180.0(4) . . . . ?
Mn1 O1 C1 C2 -1.6(5) . . . . ?
N2 N1 C2 C3 1.2(5) 3_665 . . 3_665 ?
Mn1 N1 C2 C3 173.2(3) . . . 3_665 ?
N2 N1 C2 C1 -176.2(4) 3_665 . . . ?
Mn1 N1 C2 C1 -4.3(5) . . . . ?
O2 C1 C2 N1 -177.6(4) . . . . ?
O1 C1 C2 N1 3.9(6) . . . . ?
O2 C1 C2 C3 5.7(8) . . . 3_665 ?
O1 C1 C2 C3 -172.7(5) . . . 3_665 ?
N1 N2 C4 C3 0.1(5) 3_665 . . . ?
Mn1 N2 C4 C3 -176.7(3) . . . . ?
N1 N2 C4 C5 -179.9(4) 3_665 . . . ?
Mn1 N2 C4 C5 3.2(6) . . . . ?
C2 C3 C4 N2 -0.9(5) 3_665 . . . ?
C2 C3 C4 C5 179.2(5) 3_665 . . . ?
N2 C4 C5 C10 173.1(4) . . . . ?
C3 C4 C5 C10 -6.9(8) . . . . ?
N2 C4 C5 C6 -7.4(7) . . . . ?
C3 C4 C5 C6 172.6(5) . . . . ?
Mn1 O3 C6 C7 -160.7(4) . . . . ?
Mn1 O3 C6 C5 21.8(9) . . . . ?
C10 C5 C6 O3 175.1(5) . . . . ?
C4 C5 C6 O3 -4.4(8) . . . . ?
C10 C5 C6 C7 -2.3(8) . . . . ?
C4 C5 C6 C7 178.2(5) . . . . ?
O3 C6 C7 C8 -175.2(5) . . . . ?
C5 C6 C7 C8 2.4(9) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C7 C8 C9 C10 -1.2(9) . . . . ?
C8 C9 C10 C5 1.2(8) . . . . ?
C6 C5 C10 C9 0.5(8) . . . . ?
C4 C5 C10 C9 -180.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.088
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130819f
_database_code_depnum_ccdc_archive 'CCDC 1049231'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H65 Mn4 N10 O18 S7'
_chemical_formula_weight         1586.34

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   44.504(4)
_cell_length_b                   14.6592(11)
_cell_length_c                   24.169(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.539(2)
_cell_angle_gamma                90.00
_cell_volume                     15330(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2846
_cell_measurement_theta_min      2.686
_cell_measurement_theta_max      26.122

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6520
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            37625
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_sigmaI/netI    0.2055
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13313
_reflns_number_gt                4738
_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)+(0.0261P)²+0.0000P] 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         13313
_refine_ls_number_parameters     860
_refine_ls_number_restraints     3041
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.001

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 0.37746(3) 0.44718(8) 0.22149(5) 0.0437(3) Uani 1 1 d U . .
Mn2 Mn 0.28532(3) 0.48114(8) 0.13875(4) 0.0457(3) Uani 1 1 d U A .
Mn3 Mn 0.20438(3) 0.45572(9) 0.13657(4) 0.0511(4) Uani 1 1 d U . .
Mn4 Mn 0.11344(3) 0.41183(8) 0.04616(4) 0.0419(3) Uani 1 1 d U . .
N1 N 0.24120(14) 0.4554(4) 0.2784(2) 0.0510(16) Uani 1 1 d U . .
N2 N 0.34100(13) 0.4527(4) 0.2577(2) 0.0393(14) Uani 1 1 d U . .
N3 N 0.31064(14) 0.4619(4) 0.2293(2) 0.0424(14) Uani 1 1 d U . .
N4 N 0.15940(14) 0.4373(4) 0.1628(2) 0.0435(14) Uani 1 1 d U . .
N5 N 0.13002(14) 0.4295(4) 0.1322(2) 0.0409(14) Uani 1 1 d U . .
N6 N 0.24731(15) 0.5183(4) -0.0008(3) 0.0550(16) Uani 1 1 d U . .
N7 N 0.17890(14) 0.4618(4) 0.0453(2) 0.0443(14) Uani 1 1 d U . .
N8 N 0.14853(14) 0.4699(4) 0.0192(2) 0.0458(15) Uani 1 1 d U . .
N9 N 0.33024(14) 0.5082(4) 0.1149(2) 0.0458(15) Uani 1 1 d U . .
N10 N 0.35950(14) 0.5160(4) 0.1465(2) 0.0419(14) Uani 1 1 d U . .
O1 O 0.21090(13) 0.4610(4) 0.2420(2) 0.0640(14) Uani 1 1 d U . .
O2 O 0.25109(12) 0.4688(4) 0.1902(2) 0.0696(15) Uani 1 1 d U . .
O3 O 0.39805(12) 0.3786(3) 0.2861(2) 0.0563(14) Uani 1 1 d U . .
O4 O 0.18853(12) 0.4515(4) 0.3136(2) 0.0677(17) Uani 1 1 d U . .
O5 O 0.07885(11) 0.3545(3) 0.0625(2) 0.0511(13) Uani 1 1 d U . .
O6 O 0.27865(12) 0.5109(4) 0.03506(19) 0.0524(13) Uani 1 1 d U . .
O7 O 0.23883(11) 0.4670(4) 0.0847(2) 0.0580(14) Uani 1 1 d U . .
O8 O 0.09256(11) 0.3989(3) -0.0324(2) 0.0535(13) Uani 1 1 d U . .
O9 O 0.29760(13) 0.6006(5) -0.0228(2) 0.087(2) Uani 1 1 d U . .
O10 O 0.41434(12) 0.4402(3) 0.1956(2) 0.0552(13) Uani 1 1 d U . .
O11 O 0.39127(12) 0.5830(3) 0.2646(2) 0.0580(14) Uani 1 1 d U . .
O12 O 0.35844(12) 0.3160(3) 0.1747(2) 0.0704(15) Uani 1 1 d DU . .
O13 O 0.28059(14) 0.6319(4) 0.1393(3) 0.0880(17) Uani 1 1 d DU . .
O14 O 0.29393(16) 0.3351(4) 0.1225(3) 0.117(2) Uani 1 1 d DU . .
H14B H 0.3038 0.3201 0.1558 0.140 Uiso 1 1 d RD A .
H14C H 0.3102 0.3421 0.1104 0.140 Uiso 1 1 d RD . .
O15 O 0.19890(16) 0.6056(5) 0.1455(3) 0.0935(17) Uani 1 1 d U . .
O16 O 0.21277(14) 0.3088(4) 0.1463(3) 0.0789(16) Uani 1 1 d U . .
O17 O 0.09241(12) 0.5519(3) 0.04790(19) 0.0536(13) Uani 1 1 d U . .
O18 O 0.13602(13) 0.2771(3) 0.0461(2) 0.0618(15) Uani 1 1 d U . .
S1 S 0.42091(6) 0.60800(15) 0.30560(10) 0.0672(7) Uani 1 1 d U . .
S2 S 0.36177(10) 0.2261(2) 0.20481(14) 0.1236(12) Uani 1 1 d U . .
S3 S 0.26384(12) 0.7006(3) 0.09676(19) 0.0951(19) Uani 0.607(6) 1 d PDU A 1
S3' S 0.28704(18) 0.7216(5) 0.1499(4) 0.115(3) Uani 0.393(6) 1 d PDU A 2
S4 S 0.18199(11) 0.6917(2) 0.13362(16) 0.1372(13) Uani 1 1 d U . .
S5 S 0.20917(8) 0.2612(2) 0.20050(13) 0.1077(10) Uani 1 1 d U . .
S6 S 0.05955(6) 0.58173(16) 0.02125(10) 0.0652(7) Uani 1 1 d U . .
S7 S 0.14538(8) 0.24814(19) -0.00767(12) 0.1013(10) Uani 1 1 d U . .
C1 C 0.25981(19) 0.4610(5) 0.2446(3) 0.0509(13) Uani 1 1 d U . .
C2 C 0.29336(18) 0.4534(5) 0.2679(3) 0.0454(13) Uani 1 1 d U . .
C3 C 0.31168(17) 0.4398(5) 0.3200(3) 0.0488(13) Uani 1 1 d U . .
H3 H 0.3051 0.4328 0.3535 0.059 Uiso 1 1 calc R . .
C4 C 0.34206(18) 0.4380(5) 0.3152(3) 0.0481(11) Uani 1 1 d U . .
C5 C 0.37124(18) 0.4234(5) 0.3549(3) 0.0500(11) Uani 1 1 d U . .
C6 C 0.39818(19) 0.3980(5) 0.3401(3) 0.0521(12) Uani 1 1 d U . .
C7 C 0.42487(18) 0.3879(5) 0.3807(3) 0.0525(13) Uani 1 1 d U . .
H7 H 0.4427 0.3704 0.3699 0.063 Uiso 1 1 calc R . .
C8 C 0.42621(19) 0.4028(5) 0.4372(3) 0.0558(14) Uani 1 1 d U . .
H8 H 0.4448 0.3944 0.4638 0.067 Uiso 1 1 calc R . .
C9 C 0.40062(18) 0.4296(5) 0.4547(3) 0.0526(13) Uani 1 1 d U . .
H9 H 0.4018 0.4400 0.4931 0.063 Uiso 1 1 calc R . .
C10 C 0.37253(18) 0.4414(5) 0.4148(3) 0.0521(12) Uani 1 1 d U . .
H10 H 0.3550 0.4604 0.4263 0.063 Uiso 1 1 calc R . .
C11 C 0.18680(19) 0.4523(5) 0.2637(3) 0.0500(13) Uani 1 1 d U . .
C12 C 0.15876(19) 0.4439(5) 0.2183(3) 0.0520(13) Uani 1 1 d U . .
C13 C 0.12830(17) 0.4423(5) 0.2231(3) 0.0499(12) Uani 1 1 d U . .
H13 H 0.1214 0.4474 0.2565 0.060 Uiso 1 1 calc R . .
C14 C 0.11010(18) 0.4317(5) 0.1686(3) 0.0506(11) Uani 1 1 d U . .
C15 C 0.07690(19) 0.4270(5) 0.1501(3) 0.0516(11) Uani 1 1 d U . .
C16 C 0.06315(19) 0.3856(5) 0.0985(3) 0.0524(12) Uani 1 1 d U . .
C17 C 0.02949(19) 0.3757(5) 0.0843(3) 0.0575(13) Uani 1 1 d U . .
H17 H 0.0197 0.3505 0.0494 0.069 Uiso 1 1 calc R . .
C18 C 0.01201(19) 0.4030(5) 0.1215(3) 0.0581(14) Uani 1 1 d U . .
H18 H -0.0093 0.3941 0.1127 0.070 Uiso 1 1 calc R . .
C19 C 0.02681(19) 0.4440(5) 0.1723(3) 0.0563(13) Uani 1 1 d U . .
H19 H 0.0151 0.4646 0.1971 0.068 Uiso 1 1 calc R . .
C20 C 0.05841(18) 0.4548(5) 0.1867(3) 0.0530(12) Uani 1 1 d U . .
H20 H 0.0677 0.4810 0.2216 0.064 Uiso 1 1 calc R . .
C21 C 0.23004(19) 0.4908(5) 0.0332(3) 0.0508(13) Uani 1 1 d U . .
C22 C 0.19610(18) 0.4906(5) 0.0096(3) 0.0470(13) Uani 1 1 d U . .
C23 C 0.17659(18) 0.5159(5) -0.0417(3) 0.0498(12) Uani 1 1 d U . .
H23 H 0.1822 0.5384 -0.0739 0.060 Uiso 1 1 calc R . .
C24 C 0.14642(19) 0.5001(5) -0.0345(3) 0.0520(11) Uani 1 1 d U . .
C25 C 0.11740(18) 0.5170(6) -0.0746(3) 0.0511(11) Uani 1 1 d U . .
C26 C 0.09141(19) 0.4630(6) -0.0727(3) 0.0532(12) Uani 1 1 d U . .
C27 C 0.06383(18) 0.4755(5) -0.1136(3) 0.0554(13) Uani 1 1 d U . .
H27 H 0.0468 0.4391 -0.1130 0.066 Uiso 1 1 calc R . .
C28 C 0.06180(19) 0.5421(6) -0.1552(3) 0.0573(14) Uani 1 1 d U . .
H28 H 0.0432 0.5505 -0.1819 0.069 Uiso 1 1 calc R . .
C29 C 0.08607(19) 0.5944(6) -0.1574(3) 0.0559(13) Uani 1 1 d U . .
H29 H 0.0842 0.6385 -0.1857 0.067 Uiso 1 1 calc R . .
C30 C 0.11392(19) 0.5836(5) -0.1181(3) 0.0550(12) Uani 1 1 d U . .
H30 H 0.1306 0.6206 -0.1203 0.066 Uiso 1 1 calc R . .
C31 C 0.3008(2) 0.5589(6) 0.0206(4) 0.0597(13) Uani 1 1 d U . .
C32 C 0.32929(18) 0.5529(5) 0.0643(3) 0.0518(13) Uani 1 1 d U . .
C33 C 0.35790(18) 0.5897(5) 0.0663(3) 0.0538(12) Uani 1 1 d U . .
H33 H 0.3634 0.6264 0.0390 0.065 Uiso 1 1 calc R . .
C34 C 0.37705(19) 0.5608(6) 0.1178(3) 0.0549(12) Uani 1 1 d U . .
C35 C 0.40978(19) 0.5765(6) 0.1378(3) 0.0567(12) Uani 1 1 d U . .
C36 C 0.4279(2) 0.5122(6) 0.1771(3) 0.0570(12) Uani 1 1 d U . .
C37 C 0.45868(19) 0.5257(6) 0.1954(3) 0.0611(13) Uani 1 1 d U . .
H37 H 0.4702 0.4840 0.2208 0.073 Uiso 1 1 calc R . .
C38 C 0.4737(2) 0.5992(6) 0.1778(3) 0.0636(14) Uani 1 1 d U . .
H38 H 0.4948 0.6081 0.1920 0.076 Uiso 1 1 calc R . .
C39 C 0.45702(19) 0.6572(6) 0.1399(3) 0.0637(13) Uani 1 1 d U . .
H39 H 0.4670 0.7047 0.1259 0.076 Uiso 1 1 calc R . .
C40 C 0.42495(19) 0.6481(6) 0.1208(3) 0.0593(12) Uani 1 1 d U . .
H40 H 0.4139 0.6915 0.0962 0.071 Uiso 1 1 calc R . .
C41 C 0.4093(2) 0.6522(6) 0.3664(3) 0.086(2) Uani 1 1 d U . .
H41A H 0.3937 0.6979 0.3544 0.129 Uiso 1 1 calc R . .
H41B H 0.4268 0.6787 0.3922 0.129 Uiso 1 1 calc R . .
H41C H 0.4011 0.6036 0.3851 0.129 Uiso 1 1 calc R . .
C42 C 0.4319(2) 0.7126(6) 0.2815(4) 0.086(3) Uani 1 1 d U . .
H42A H 0.4392 0.7031 0.2476 0.129 Uiso 1 1 calc R . .
H42B H 0.4481 0.7391 0.3104 0.129 Uiso 1 1 calc R . .
H42C H 0.4145 0.7530 0.2734 0.129 Uiso 1 1 calc R . .
C43 C 0.3479(3) 0.1422(8) 0.1533(6) 0.167(5) Uani 1 1 d U . .
H43A H 0.3518 0.0828 0.1703 0.251 Uiso 1 1 calc R . .
H43B H 0.3583 0.1476 0.1228 0.251 Uiso 1 1 calc R . .
H43C H 0.3261 0.1502 0.1386 0.251 Uiso 1 1 calc R . .
C44 C 0.3970(4) 0.1871(9) 0.2088(6) 0.188(5) Uani 1 1 d U . .
H44A H 0.4037 0.2055 0.1755 0.282 Uiso 1 1 calc R . .
H44B H 0.3969 0.1217 0.2110 0.282 Uiso 1 1 calc R . .
H44C H 0.4108 0.2113 0.2421 0.282 Uiso 1 1 calc R . .
C45 C 0.2888(2) 0.7829(6) 0.0837(4) 0.110(2) Uani 1 1 d DU . .
H45A H 0.3023 0.7569 0.0622 0.165 Uiso 0.607(6) 1 calc PR A 1
H45B H 0.3009 0.8060 0.1191 0.165 Uiso 0.607(6) 1 calc PR A 1
H45C H 0.2772 0.8319 0.0624 0.165 Uiso 0.607(6) 1 calc PR A 1
H45D H 0.3098 0.7906 0.0806 0.165 Uiso 0.607(6) 1 d PR A 2
H45E H 0.2796 0.8417 0.0854 0.165 Uiso 0.607(6) 1 d PR A 2
H45F H 0.2774 0.7503 0.0510 0.165 Uiso 0.607(6) 1 d PR A 2
C46 C 0.2522(2) 0.7935(6) 0.1306(4) 0.129(3) Uani 1 1 d DU . .
H46A H 0.2354 0.7760 0.1469 0.194 Uiso 0.607(6) 1 calc PR A 1
H46B H 0.2456 0.8416 0.1035 0.194 Uiso 0.607(6) 1 calc PR A 1
H46C H 0.2692 0.8145 0.1601 0.194 Uiso 0.607(6) 1 calc PR A 1
H46D H 0.2560 0.8403 0.1053 0.194 Uiso 0.607(6) 1 d PR A 2
H46E H 0.2485 0.8210 0.1644 0.194 Uiso 0.607(6) 1 d PR A 2
H46F H 0.2344 0.7587 0.1121 0.194 Uiso 0.607(6) 1 d PR A 2
C47 C 0.1638(3) 0.7066(7) 0.0614(5) 0.128(3) Uani 1 1 d U . .
H47A H 0.1791 0.7168 0.0400 0.192 Uiso 1 1 calc R . .
H47B H 0.1502 0.7582 0.0573 0.192 Uiso 1 1 calc R . .
H47C H 0.1521 0.6529 0.0474 0.192 Uiso 1 1 calc R . .
C48 C 0.1472(3) 0.6686(8) 0.1476(5) 0.133(3) Uani 1 1 d U . .
H48A H 0.1447 0.6038 0.1501 0.200 Uiso 1 1 calc R . .
H48B H 0.1310 0.6925 0.1175 0.200 Uiso 1 1 calc R . .
H48C H 0.1460 0.6965 0.1830 0.200 Uiso 1 1 calc R . .
C49 C 0.2418(3) 0.1990(8) 0.2240(5) 0.147(4) Uani 1 1 d U . .
H49A H 0.2435 0.1540 0.1960 0.220 Uiso 1 1 calc R . .
H49B H 0.2410 0.1691 0.2590 0.220 Uiso 1 1 calc R . .
H49C H 0.2595 0.2386 0.2304 0.220 Uiso 1 1 calc R . .
C50 C 0.1876(3) 0.1814(9) 0.1711(5) 0.173(4) Uani 1 1 d U . .
H50A H 0.1674 0.1885 0.1782 0.260 Uiso 1 1 calc R . .
H50B H 0.1962 0.1240 0.1862 0.260 Uiso 1 1 calc R . .
H50C H 0.1861 0.1828 0.1308 0.260 Uiso 1 1 calc R . .
C51 C 0.0449(2) 0.6350(6) 0.0751(3) 0.079(2) Uani 1 1 d U . .
H51A H 0.0603 0.6754 0.0966 0.119 Uiso 1 1 calc R . .
H51B H 0.0399 0.5894 0.0999 0.119 Uiso 1 1 calc R . .
H51C H 0.0267 0.6692 0.0580 0.119 Uiso 1 1 calc R . .
C52 C 0.0638(2) 0.6799(6) -0.0167(3) 0.074(2) Uani 1 1 d U . .
H52A H 0.0804 0.7162 0.0051 0.111 Uiso 1 1 calc R . .
H52B H 0.0450 0.7145 -0.0240 0.111 Uiso 1 1 calc R . .
H52C H 0.0685 0.6633 -0.0522 0.111 Uiso 1 1 calc R . .
C53 C 0.1774(4) 0.1921(10) 0.0138(6) 0.181(4) Uani 1 1 d U . .
H53A H 0.1801 0.1765 0.0532 0.272 Uiso 1 1 calc R . .
H53B H 0.1944 0.2293 0.0092 0.272 Uiso 1 1 calc R . .
H53C H 0.1767 0.1375 -0.0084 0.272 Uiso 1 1 calc R . .
C54 C 0.1217(3) 0.1563(10) -0.0328(5) 0.177(4) Uani 1 1 d U . .
H54A H 0.1093 0.1420 -0.0064 0.265 Uiso 1 1 calc R . .
H54B H 0.1341 0.1045 -0.0371 0.265 Uiso 1 1 calc R . .
H54C H 0.1084 0.1716 -0.0691 0.265 Uiso 1 1 calc R . .


_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 O10 1.891(5) . ?
Mn1 O3 1.901(5) . ?
Mn1 N2 2.018(6) . ?
Mn1 N10 2.064(6) . ?
Mn1 O11 2.264(5) . ?
Mn1 O12 2.291(5) . ?
Mn2 O7 2.183(5) . ?
Mn2 O2 2.188(5) . ?
Mn2 O13 2.221(6) . ?
Mn2 O14 2.225(6) . ?
Mn2 N3 2.232(6) . ?
Mn2 N9 2.241(6) . ?
Mn2 O6 2.492(4) . ?
Mn3 O2 2.186(5) . ?
Mn3 O16 2.189(6) . ?
Mn3 O7 2.201(5) . ?
Mn3 O15 2.227(7) . ?
Mn3 N7 2.233(6) . ?
Mn3 N4 2.253(6) . ?
Mn3 O1 2.498(5) . ?
Mn4 O5 1.876(5) . ?
Mn4 O8 1.917(5) . ?
Mn4 N8 2.015(6) . ?
Mn4 N5 2.054(6) . ?
Mn4 O18 2.217(5) . ?
Mn4 O17 2.261(5) . ?
N1 C1 1.297(8) . ?
N1 O1 1.430(7) . ?
N2 N3 1.372(7) . ?
N2 C4 1.397(8) . ?
N3 C2 1.347(8) . ?
N4 N5 1.348(7) . ?
N4 C12 1.352(8) . ?
N5 C14 1.387(8) . ?
N6 C21 1.313(9) . ?
N6 O6 1.464(7) . ?
N7 C22 1.348(8) . ?
N7 N8 1.356(7) . ?
N8 C24 1.355(8) . ?
N9 N10 1.352(7) . ?
N9 C32 1.380(8) . ?
N10 C34 1.333(9) . ?
O1 C11 1.305(8) . ?
O2 C1 1.286(8) . ?
O3 C6 1.334(8) . ?
O4 C11 1.190(8) . ?
O5 C16 1.317(8) . ?
O6 C31 1.323(9) . ?
O7 C21 1.265(8) . ?
O8 C26 1.348(8) . ?
O9 C31 1.194(9) . ?
O10 C36 1.344(9) . ?
O11 S1 1.498(5) . ?
O12 S2 1.496(6) . ?
O13 S3' 1.357(7) . ?
O13 S3 1.505(6) . ?
O15 S4 1.463(7) . ?
O16 S5 1.525(6) . ?
O17 S6 1.518(5) . ?
O18 S7 1.515(5) . ?
S1 C42 1.750(8) . ?
S1 C41 1.789(9) . ?
S2 C44 1.650(15) . ?
S2 C43 1.757(12) . ?
S3 C45 1.720(7) . ?
S3 C46 1.729(8) . ?
S3' C46 1.843(8) . ?
S3' C45 1.854(8) . ?
S4 C48 1.696(12) . ?
S4 C47 1.758(11) . ?
S5 C50 1.573(13) . ?
S5 C49 1.698(11) . ?
S6 C52 1.741(8) . ?
S6 C51 1.767(8) . ?
S7 C53 1.622(14) . ?
S7 C54 1.730(13) . ?
C1 C2 1.471(10) . ?
C2 C3 1.345(9) . ?
C3 C4 1.383(9) . ?
C4 C5 1.438(10) . ?
C5 C6 1.380(10) . ?
C5 C10 1.460(9) . ?
C6 C7 1.361(9) . ?
C7 C8 1.368(9) . ?
C8 C9 1.363(10) . ?
C9 C10 1.400(9) . ?
C11 C12 1.461(10) . ?
C12 C13 1.387(9) . ?
C13 C14 1.385(9) . ?
C14 C15 1.442(10) . ?
C15 C16 1.394(10) . ?
C15 C20 1.403(10) . ?
C16 C17 1.463(10) . ?
C17 C18 1.379(10) . ?
C18 C19 1.386(9) . ?
C19 C20 1.377(10) . ?
C21 C22 1.484(10) . ?
C22 C23 1.388(9) . ?
C23 C24 1.413(9) . ?
C24 C25 1.443(10) . ?
C25 C26 1.411(10) . ?
C25 C30 1.417(10) . ?
C26 C27 1.396(10) . ?
C27 C28 1.390(9) . ?
C28 C29 1.336(10) . ?
C29 C30 1.383(9) . ?
C31 C32 1.451(10) . ?
C32 C33 1.373(10) . ?
C33 C34 1.399(9) . ?
C34 C35 1.442(10) . ?
C35 C40 1.364(10) . ?
C35 C36 1.443(10) . ?
C36 C37 1.351(10) . ?
C37 C38 1.388(10) . ?
C38 C39 1.340(10) . ?
C39 C40 1.400(10) . ?

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
O10 Mn1 O3 87.4(2) . . ?
O10 Mn1 N2 173.8(2) . . ?
O3 Mn1 N2 87.0(2) . . ?
O10 Mn1 N10 85.6(2) . . ?
O3 Mn1 N10 172.7(2) . . ?
N2 Mn1 N10 100.1(2) . . ?
O10 Mn1 O11 92.1(2) . . ?
O3 Mn1 O11 93.4(2) . . ?
N2 Mn1 O11 85.6(2) . . ?
N10 Mn1 O11 89.0(2) . . ?
O10 Mn1 O12 92.3(2) . . ?
O3 Mn1 O12 90.8(2) . . ?
N2 Mn1 O12 90.4(2) . . ?
N10 Mn1 O12 87.4(2) . . ?
O11 Mn1 O12 174.04(19) . . ?
O7 Mn2 O2 69.09(18) . . ?
O7 Mn2 O13 91.1(2) . . ?
O2 Mn2 O13 90.0(2) . . ?
O7 Mn2 O14 88.9(2) . . ?
O2 Mn2 O14 101.1(3) . . ?
O13 Mn2 O14 168.2(3) . . ?
O7 Mn2 N3 139.9(2) . . ?
O2 Mn2 N3 72.0(2) . . ?
O13 Mn2 N3 98.4(2) . . ?
O14 Mn2 N3 89.0(2) . . ?
O7 Mn2 N9 129.9(2) . . ?
O2 Mn2 N9 160.4(2) . . ?
O13 Mn2 N9 85.2(2) . . ?
O14 Mn2 N9 85.7(2) . . ?
N3 Mn2 N9 89.9(2) . . ?
O7 Mn2 O6 62.75(17) . . ?
O2 Mn2 O6 130.62(18) . . ?
O13 Mn2 O6 80.9(2) . . ?
O14 Mn2 O6 88.6(2) . . ?
N3 Mn2 O6 157.2(2) . . ?
N9 Mn2 O6 67.32(19) . . ?
O2 Mn3 O16 84.7(2) . . ?
O2 Mn3 O7 68.79(18) . . ?
O16 Mn3 O7 90.6(2) . . ?
O2 Mn3 O15 88.1(2) . . ?
O16 Mn3 O15 168.5(2) . . ?
O7 Mn3 O15 95.1(2) . . ?
O2 Mn3 N7 140.8(2) . . ?
O16 Mn3 N7 100.4(2) . . ?
O7 Mn3 N7 72.3(2) . . ?
O15 Mn3 N7 90.9(2) . . ?
O2 Mn3 N4 128.9(2) . . ?
O16 Mn3 N4 89.5(2) . . ?
O7 Mn3 N4 162.2(2) . . ?
O15 Mn3 N4 88.1(2) . . ?
N7 Mn3 N4 90.2(2) . . ?
O2 Mn3 O1 61.65(19) . . ?
O16 Mn3 O1 86.8(2) . . ?
O7 Mn3 O1 130.40(19) . . ?
O15 Mn3 O1 81.9(2) . . ?
N7 Mn3 O1 156.5(2) . . ?
N4 Mn3 O1 67.38(19) . . ?
O5 Mn4 O8 86.1(2) . . ?
O5 Mn4 N8 173.5(2) . . ?
O8 Mn4 N8 87.4(2) . . ?
O5 Mn4 N5 87.8(2) . . ?
O8 Mn4 N5 172.2(2) . . ?
N8 Mn4 N5 98.7(2) . . ?
O5 Mn4 O18 89.7(2) . . ?
O8 Mn4 O18 91.5(2) . . ?
N8 Mn4 O18 89.4(2) . . ?
N5 Mn4 O18 93.3(2) . . ?
O5 Mn4 O17 92.3(2) . . ?
O8 Mn4 O17 90.1(2) . . ?
N8 Mn4 O17 88.7(2) . . ?
N5 Mn4 O17 85.3(2) . . ?
O18 Mn4 O17 177.5(2) . . ?
C1 N1 O1 104.9(6) . . ?
N3 N2 C4 108.3(6) . . ?
N3 N2 Mn1 125.7(4) . . ?
C4 N2 Mn1 125.6(5) . . ?
C2 N3 N2 107.4(6) . . ?
C2 N3 Mn2 116.9(5) . . ?
N2 N3 Mn2 135.7(5) . . ?
N5 N4 C12 107.9(6) . . ?
N5 N4 Mn3 131.9(4) . . ?
C12 N4 Mn3 119.8(5) . . ?
N4 N5 C14 109.4(6) . . ?
N4 N5 Mn4 129.7(5) . . ?
C14 N5 Mn4 120.9(5) . . ?
C21 N6 O6 102.9(6) . . ?
C22 N7 N8 109.2(6) . . ?
C22 N7 Mn3 114.3(5) . . ?
N8 N7 Mn3 133.1(4) . . ?
C24 N8 N7 108.2(6) . . ?
C24 N8 Mn4 124.2(5) . . ?
N7 N8 Mn4 125.2(5) . . ?
N10 N9 C32 106.6(6) . . ?
N10 N9 Mn2 132.0(4) . . ?
C32 N9 Mn2 117.9(5) . . ?
C34 N10 N9 110.6(6) . . ?
C34 N10 Mn1 122.9(5) . . ?
N9 N10 Mn1 125.3(5) . . ?
C11 O1 N1 119.5(6) . . ?
C11 O1 Mn3 119.8(5) . . ?
N1 O1 Mn3 119.6(4) . . ?
C1 O2 Mn3 128.0(5) . . ?
C1 O2 Mn2 120.3(5) . . ?
Mn3 O2 Mn2 111.3(2) . . ?
C6 O3 Mn1 125.5(5) . . ?
C16 O5 Mn4 124.9(5) . . ?
C31 O6 N6 118.0(6) . . ?
C31 O6 Mn2 116.0(5) . . ?
N6 O6 Mn2 118.8(4) . . ?
C21 O7 Mn2 126.4(5) . . ?
C21 O7 Mn3 119.1(5) . . ?
Mn2 O7 Mn3 110.9(2) . . ?
C26 O8 Mn4 125.1(5) . . ?
C36 O10 Mn1 124.1(5) . . ?
S1 O11 Mn1 128.5(3) . . ?
S2 O12 Mn1 121.1(3) . . ?
S3' O13 S3 62.0(4) . . ?
S3' O13 Mn2 161.6(5) . . ?
S3 O13 Mn2 134.0(4) . . ?
S4 O15 Mn3 153.5(4) . . ?
S5 O16 Mn3 119.5(3) . . ?
S6 O17 Mn4 128.0(3) . . ?
S7 O18 Mn4 117.8(3) . . ?
O11 S1 C42 105.5(4) . . ?
O11 S1 C41 104.6(4) . . ?
C42 S1 C41 96.5(4) . . ?
O12 S2 C44 108.6(6) . . ?
O12 S2 C43 107.1(5) . . ?
C44 S2 C43 88.2(7) . . ?
O13 S3 C45 110.9(5) . . ?
O13 S3 C46 111.1(5) . . ?
C45 S3 C46 79.2(6) . . ?
O13 S3' C46 112.2(6) . . ?
O13 S3' C45 110.9(6) . . ?
C46 S3' C45 73.0(5) . . ?
O15 S4 C48 103.9(5) . . ?
O15 S4 C47 113.5(5) . . ?
C48 S4 C47 89.5(6) . . ?
O16 S5 C50 97.3(6) . . ?
O16 S5 C49 106.2(5) . . ?
C50 S5 C49 97.7(7) . . ?
O17 S6 C52 104.4(4) . . ?
O17 S6 C51 107.4(4) . . ?
C52 S6 C51 97.3(4) . . ?
O18 S7 C53 105.4(6) . . ?
O18 S7 C54 104.6(5) . . ?
C53 S7 C54 97.9(7) . . ?
O2 C1 N1 124.5(7) . . ?
O2 C1 C2 115.8(7) . . ?
N1 C1 C2 119.6(7) . . ?
C3 C2 N3 110.1(7) . . ?
C3 C2 C1 135.1(7) . . ?
N3 C2 C1 114.8(7) . . ?
C2 C3 C4 108.4(7) . . ?
C3 C4 N2 105.9(7) . . ?
C3 C4 C5 134.0(7) . . ?
N2 C4 C5 120.1(7) . . ?
C6 C5 C4 124.8(7) . . ?
C6 C5 C10 118.1(7) . . ?
C4 C5 C10 117.0(7) . . ?
O3 C6 C7 119.1(8) . . ?
O3 C6 C5 120.4(7) . . ?
C7 C6 C5 120.4(8) . . ?
C6 C7 C8 122.0(8) . . ?
C9 C8 C7 120.8(8) . . ?
C8 C9 C10 119.9(7) . . ?
C9 C10 C5 118.9(7) . . ?
O4 C11 O1 122.9(8) . . ?
O4 C11 C12 126.9(8) . . ?
O1 C11 C12 110.2(7) . . ?
N4 C12 C13 109.2(7) . . ?
N4 C12 C11 122.5(7) . . ?
C13 C12 C11 128.2(7) . . ?
C14 C13 C12 106.7(7) . . ?
C13 C14 N5 106.7(7) . . ?
C13 C14 C15 129.0(7) . . ?
N5 C14 C15 124.2(7) . . ?
C16 C15 C20 119.5(8) . . ?
C16 C15 C14 120.1(7) . . ?
C20 C15 C14 120.0(7) . . ?
O5 C16 C15 123.5(7) . . ?
O5 C16 C17 118.9(7) . . ?
C15 C16 C17 117.6(8) . . ?
C18 C17 C16 121.4(8) . . ?
C17 C18 C19 118.7(8) . . ?
C20 C19 C18 121.3(8) . . ?
C19 C20 C15 121.4(8) . . ?
O7 C21 N6 127.6(8) . . ?
O7 C21 C22 115.4(7) . . ?
N6 C21 C22 116.9(7) . . ?
N7 C22 C23 109.0(7) . . ?
N7 C22 C21 115.8(7) . . ?
C23 C22 C21 135.2(7) . . ?
C22 C23 C24 105.0(7) . . ?
N8 C24 C23 108.5(7) . . ?
N8 C24 C25 123.4(7) . . ?
C23 C24 C25 128.0(7) . . ?
C26 C25 C30 117.5(8) . . ?
C26 C25 C24 119.6(7) . . ?
C30 C25 C24 122.8(8) . . ?
O8 C26 C27 118.8(7) . . ?
O8 C26 C25 121.5(7) . . ?
C27 C26 C25 119.7(8) . . ?
C28 C27 C26 120.1(8) . . ?
C29 C28 C27 121.1(8) . . ?
C28 C29 C30 120.6(8) . . ?
C29 C30 C25 120.9(8) . . ?
O9 C31 O6 124.2(8) . . ?
O9 C31 C32 125.1(9) . . ?
O6 C31 C32 110.7(7) . . ?
C33 C32 N9 108.6(7) . . ?
C33 C32 C31 130.3(8) . . ?
N9 C32 C31 121.0(7) . . ?
C32 C33 C34 106.2(7) . . ?
N10 C34 C33 107.6(7) . . ?
N10 C34 C35 125.0(7) . . ?
C33 C34 C35 127.4(8) . . ?
C40 C35 C34 123.7(8) . . ?
C40 C35 C36 117.5(8) . . ?
C34 C35 C36 118.8(7) . . ?
O10 C36 C37 120.4(8) . . ?
O10 C36 C35 120.3(7) . . ?
C37 C36 C35 119.3(8) . . ?
C36 C37 C38 122.5(8) . . ?
C39 C38 C37 118.2(8) . . ?
C38 C39 C40 121.7(8) . . ?
C35 C40 C39 120.8(8) . . ?
S3 C45 S3' 48.7(3) . . ?
S3 C46 S3' 48.8(3) . . ?

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
O10 Mn1 N2 N3 -177.9(19) . . . . ?
O3 Mn1 N2 N3 -153.2(5) . . . . ?
N10 Mn1 N2 N3 25.0(5) . . . . ?
O11 Mn1 N2 N3 113.1(5) . . . . ?
O12 Mn1 N2 N3 -62.4(5) . . . . ?
O10 Mn1 N2 C4 -5(2) . . . . ?
O3 Mn1 N2 C4 19.4(6) . . . . ?
N10 Mn1 N2 C4 -162.4(6) . . . . ?
O11 Mn1 N2 C4 -74.2(6) . . . . ?
O12 Mn1 N2 C4 110.2(6) . . . . ?
C4 N2 N3 C2 0.2(8) . . . . ?
Mn1 N2 N3 C2 173.8(5) . . . . ?
C4 N2 N3 Mn2 -177.0(5) . . . . ?
Mn1 N2 N3 Mn2 -3.4(9) . . . . ?
O7 Mn2 N3 C2 -15.1(7) . . . . ?
O2 Mn2 N3 C2 -0.4(5) . . . . ?
O13 Mn2 N3 C2 86.9(5) . . . . ?
O14 Mn2 N3 C2 -102.3(5) . . . . ?
N9 Mn2 N3 C2 172.0(5) . . . . ?
O6 Mn2 N3 C2 173.5(5) . . . . ?
O7 Mn2 N3 N2 161.9(5) . . . . ?
O2 Mn2 N3 N2 176.6(6) . . . . ?
O13 Mn2 N3 N2 -96.1(6) . . . . ?
O14 Mn2 N3 N2 74.7(6) . . . . ?
N9 Mn2 N3 N2 -11.0(6) . . . . ?
O6 Mn2 N3 N2 -9.5(10) . . . . ?
O2 Mn3 N4 N5 179.5(5) . . . . ?
O16 Mn3 N4 N5 -97.7(6) . . . . ?
O7 Mn3 N4 N5 -7.1(11) . . . . ?
O15 Mn3 N4 N5 93.5(6) . . . . ?
N7 Mn3 N4 N5 2.6(6) . . . . ?
O1 Mn3 N4 N5 175.5(6) . . . . ?
O2 Mn3 N4 C12 7.9(7) . . . . ?
O16 Mn3 N4 C12 90.7(6) . . . . ?
O7 Mn3 N4 C12 -178.7(6) . . . . ?
O15 Mn3 N4 C12 -78.1(6) . . . . ?
N7 Mn3 N4 C12 -168.9(6) . . . . ?
O1 Mn3 N4 C12 3.9(5) . . . . ?
C12 N4 N5 C14 0.3(8) . . . . ?
Mn3 N4 N5 C14 -172.0(5) . . . . ?
C12 N4 N5 Mn4 -177.4(5) . . . . ?
Mn3 N4 N5 Mn4 10.3(9) . . . . ?
O5 Mn4 N5 N4 153.1(6) . . . . ?
O8 Mn4 N5 N4 -168.6(14) . . . . ?
N8 Mn4 N5 N4 -26.4(6) . . . . ?
O18 Mn4 N5 N4 63.5(6) . . . . ?
O17 Mn4 N5 N4 -114.4(6) . . . . ?
O5 Mn4 N5 C14 -24.4(5) . . . . ?
O8 Mn4 N5 C14 14.0(19) . . . . ?
N8 Mn4 N5 C14 156.1(5) . . . . ?
O18 Mn4 N5 C14 -114.0(5) . . . . ?
O17 Mn4 N5 C14 68.1(5) . . . . ?
O2 Mn3 N7 C22 -8.2(7) . . . . ?
O16 Mn3 N7 C22 -102.6(5) . . . . ?
O7 Mn3 N7 C22 -15.2(5) . . . . ?
O15 Mn3 N7 C22 79.8(5) . . . . ?
N4 Mn3 N7 C22 167.9(5) . . . . ?
O1 Mn3 N7 C22 151.2(5) . . . . ?
O2 Mn3 N7 N8 -164.5(5) . . . . ?
O16 Mn3 N7 N8 101.2(6) . . . . ?
O7 Mn3 N7 N8 -171.5(7) . . . . ?
O15 Mn3 N7 N8 -76.5(6) . . . . ?
N4 Mn3 N7 N8 11.6(6) . . . . ?
O1 Mn3 N7 N8 -5.1(10) . . . . ?
C22 N7 N8 C24 2.8(8) . . . . ?
Mn3 N7 N8 C24 160.0(5) . . . . ?
C22 N7 N8 Mn4 165.8(5) . . . . ?
Mn3 N7 N8 Mn4 -37.0(9) . . . . ?
O5 Mn4 N8 C24 23(2) . . . . ?
O8 Mn4 N8 C24 14.4(6) . . . . ?
N5 Mn4 N8 C24 -160.9(6) . . . . ?
O18 Mn4 N8 C24 105.9(6) . . . . ?
O17 Mn4 N8 C24 -75.8(6) . . . . ?
O5 Mn4 N8 N7 -137.1(19) . . . . ?
O8 Mn4 N8 N7 -146.0(6) . . . . ?
N5 Mn4 N8 N7 38.7(6) . . . . ?
O18 Mn4 N8 N7 -54.5(5) . . . . ?
O17 Mn4 N8 N7 123.8(5) . . . . ?
O7 Mn2 N9 N10 -178.7(5) . . . . ?
O2 Mn2 N9 N10 17.4(11) . . . . ?
O13 Mn2 N9 N10 93.8(6) . . . . ?
O14 Mn2 N9 N10 -93.8(6) . . . . ?
N3 Mn2 N9 N10 -4.7(6) . . . . ?
O6 Mn2 N9 N10 175.9(7) . . . . ?
O7 Mn2 N9 C32 25.4(6) . . . . ?
O2 Mn2 N9 C32 -138.5(7) . . . . ?
O13 Mn2 N9 C32 -62.1(5) . . . . ?
O14 Mn2 N9 C32 110.3(5) . . . . ?
N3 Mn2 N9 C32 -160.6(5) . . . . ?
O6 Mn2 N9 C32 20.0(5) . . . . ?
C32 N9 N10 C34 -1.8(8) . . . . ?
Mn2 N9 N10 C34 -159.6(5) . . . . ?
C32 N9 N10 Mn1 -170.1(5) . . . . ?
Mn2 N9 N10 Mn1 32.1(8) . . . . ?
O10 Mn1 N10 C34 -24.0(6) . . . . ?
O3 Mn1 N10 C34 -41(2) . . . . ?
N2 Mn1 N10 C34 153.6(6) . . . . ?
O11 Mn1 N10 C34 68.2(6) . . . . ?
O12 Mn1 N10 C34 -116.5(6) . . . . ?
O10 Mn1 N10 N9 142.9(5) . . . . ?
O3 Mn1 N10 N9 125.8(18) . . . . ?
N2 Mn1 N10 N9 -39.5(6) . . . . ?
O11 Mn1 N10 N9 -124.9(5) . . . . ?
O12 Mn1 N10 N9 50.4(5) . . . . ?
C1 N1 O1 C11 176.3(7) . . . . ?
C1 N1 O1 Mn3 8.6(7) . . . . ?
O2 Mn3 O1 C11 -177.3(6) . . . . ?
O16 Mn3 O1 C11 -91.6(6) . . . . ?
O7 Mn3 O1 C11 -179.7(5) . . . . ?
O15 Mn3 O1 C11 90.5(6) . . . . ?
N7 Mn3 O1 C11 17.4(9) . . . . ?
N4 Mn3 O1 C11 -0.7(5) . . . . ?
O2 Mn3 O1 N1 -9.6(4) . . . . ?
O16 Mn3 O1 N1 76.1(5) . . . . ?
O7 Mn3 O1 N1 -12.0(6) . . . . ?
O15 Mn3 O1 N1 -101.8(5) . . . . ?
N7 Mn3 O1 N1 -174.9(5) . . . . ?
N4 Mn3 O1 N1 167.0(5) . . . . ?
O16 Mn3 O2 C1 -79.5(7) . . . . ?
O7 Mn3 O2 C1 -172.2(7) . . . . ?
O15 Mn3 O2 C1 91.6(7) . . . . ?
N7 Mn3 O2 C1 -179.4(6) . . . . ?
N4 Mn3 O2 C1 5.6(8) . . . . ?
O1 Mn3 O2 C1 9.8(6) . . . . ?
O16 Mn3 O2 Mn2 93.2(3) . . . . ?
O7 Mn3 O2 Mn2 0.5(2) . . . . ?
O15 Mn3 O2 Mn2 -95.7(3) . . . . ?
N7 Mn3 O2 Mn2 -6.7(5) . . . . ?
N4 Mn3 O2 Mn2 178.3(2) . . . . ?
O1 Mn3 O2 Mn2 -177.5(3) . . . . ?
O7 Mn2 O2 C1 172.9(6) . . . . ?
O13 Mn2 O2 C1 -95.9(6) . . . . ?
O14 Mn2 O2 C1 88.3(6) . . . . ?
N3 Mn2 O2 C1 3.0(6) . . . . ?
N9 Mn2 O2 C1 -20.3(10) . . . . ?
O6 Mn2 O2 C1 -173.9(5) . . . . ?
O7 Mn2 O2 Mn3 -0.5(2) . . . . ?
O13 Mn2 O2 Mn3 90.7(3) . . . . ?
O14 Mn2 O2 Mn3 -85.0(3) . . . . ?
N3 Mn2 O2 Mn3 -170.4(3) . . . . ?
N9 Mn2 O2 Mn3 166.3(5) . . . . ?
O6 Mn2 O2 Mn3 12.7(4) . . . . ?
O10 Mn1 O3 C6 133.2(6) . . . . ?
N2 Mn1 O3 C6 -44.2(6) . . . . ?
N10 Mn1 O3 C6 150.2(17) . . . . ?
O11 Mn1 O3 C6 41.2(6) . . . . ?
O12 Mn1 O3 C6 -134.6(6) . . . . ?
O8 Mn4 O5 C16 -129.1(6) . . . . ?
N8 Mn4 O5 C16 -138(2) . . . . ?
N5 Mn4 O5 C16 46.1(6) . . . . ?
O18 Mn4 O5 C16 139.4(6) . . . . ?
O17 Mn4 O5 C16 -39.2(6) . . . . ?
C21 N6 O6 C31 -159.4(7) . . . . ?
C21 N6 O6 Mn2 -10.3(7) . . . . ?
O7 Mn2 O6 C31 160.6(6) . . . . ?
O2 Mn2 O6 C31 146.6(5) . . . . ?
O13 Mn2 O6 C31 64.5(6) . . . . ?
O14 Mn2 O6 C31 -109.9(6) . . . . ?
N3 Mn2 O6 C31 -25.7(8) . . . . ?
N9 Mn2 O6 C31 -24.0(5) . . . . ?
O7 Mn2 O6 N6 10.9(4) . . . . ?
O2 Mn2 O6 N6 -3.1(5) . . . . ?
O13 Mn2 O6 N6 -85.2(4) . . . . ?
O14 Mn2 O6 N6 100.4(4) . . . . ?
N3 Mn2 O6 N6 -175.4(5) . . . . ?
N9 Mn2 O6 N6 -173.8(5) . . . . ?
O2 Mn2 O7 C21 158.5(7) . . . . ?
O13 Mn2 O7 C21 69.0(6) . . . . ?
O14 Mn2 O7 C21 -99.2(6) . . . . ?
N3 Mn2 O7 C21 173.5(6) . . . . ?
N9 Mn2 O7 C21 -15.8(7) . . . . ?
O6 Mn2 O7 C21 -10.2(6) . . . . ?
O2 Mn2 O7 Mn3 0.5(2) . . . . ?
O13 Mn2 O7 Mn3 -89.1(3) . . . . ?
O14 Mn2 O7 Mn3 102.8(3) . . . . ?
N3 Mn2 O7 Mn3 15.5(4) . . . . ?
N9 Mn2 O7 Mn3 -173.8(2) . . . . ?
O6 Mn2 O7 Mn3 -168.2(3) . . . . ?
O2 Mn3 O7 C21 -160.3(6) . . . . ?
O16 Mn3 O7 C21 115.6(6) . . . . ?
O15 Mn3 O7 C21 -74.4(6) . . . . ?
N7 Mn3 O7 C21 14.9(5) . . . . ?
N4 Mn3 O7 C21 25.1(10) . . . . ?
O1 Mn3 O7 C21 -158.0(5) . . . . ?
O2 Mn3 O7 Mn2 -0.5(2) . . . . ?
O16 Mn3 O7 Mn2 -84.6(3) . . . . ?
O15 Mn3 O7 Mn2 85.5(3) . . . . ?
N7 Mn3 O7 Mn2 174.8(3) . . . . ?
N4 Mn3 O7 Mn2 -175.0(6) . . . . ?
O1 Mn3 O7 Mn2 1.8(4) . . . . ?
O5 Mn4 O8 C26 138.4(6) . . . . ?
N8 Mn4 O8 C26 -42.6(6) . . . . ?
N5 Mn4 O8 C26 100.0(17) . . . . ?
O18 Mn4 O8 C26 -132.0(6) . . . . ?
O17 Mn4 O8 C26 46.1(6) . . . . ?
O3 Mn1 O10 C36 -131.2(6) . . . . ?
N2 Mn1 O10 C36 -107(2) . . . . ?
N10 Mn1 O10 C36 50.9(6) . . . . ?
O11 Mn1 O10 C36 -37.9(6) . . . . ?
O12 Mn1 O10 C36 138.1(6) . . . . ?
O10 Mn1 O11 S1 -51.4(4) . . . . ?
O3 Mn1 O11 S1 36.2(4) . . . . ?
N2 Mn1 O11 S1 122.8(4) . . . . ?
N10 Mn1 O11 S1 -136.9(4) . . . . ?
O12 Mn1 O11 S1 170.9(17) . . . . ?
O10 Mn1 O12 S2 96.6(4) . . . . ?
O3 Mn1 O12 S2 9.2(4) . . . . ?
N2 Mn1 O12 S2 -77.8(4) . . . . ?
N10 Mn1 O12 S2 -177.9(4) . . . . ?
O11 Mn1 O12 S2 -125.6(18) . . . . ?
O7 Mn2 O13 S3' -179(100) . . . . ?
O2 Mn2 O13 S3' 111.9(18) . . . . ?
O14 Mn2 O13 S3' -89(2) . . . . ?
N3 Mn2 O13 S3' 40.1(18) . . . . ?
N9 Mn2 O13 S3' -49.1(18) . . . . ?
O6 Mn2 O13 S3' -116.9(18) . . . . ?
O7 Mn2 O13 S3 -32.4(6) . . . . ?
O2 Mn2 O13 S3 -101.5(6) . . . . ?
O14 Mn2 O13 S3 57.8(14) . . . . ?
N3 Mn2 O13 S3 -173.4(6) . . . . ?
N9 Mn2 O13 S3 97.5(6) . . . . ?
O6 Mn2 O13 S3 29.7(6) . . . . ?
O2 Mn3 O15 S4 176.8(10) . . . . ?
O16 Mn3 O15 S4 -132.3(11) . . . . ?
O7 Mn3 O15 S4 108.3(10) . . . . ?
N7 Mn3 O15 S4 36.0(10) . . . . ?
N4 Mn3 O15 S4 -54.2(10) . . . . ?
O1 Mn3 O15 S4 -121.6(10) . . . . ?
O2 Mn3 O16 S5 80.2(4) . . . . ?
O7 Mn3 O16 S5 148.9(4) . . . . ?
O15 Mn3 O16 S5 29.0(15) . . . . ?
N7 Mn3 O16 S5 -139.1(4) . . . . ?
N4 Mn3 O16 S5 -48.9(4) . . . . ?
O1 Mn3 O16 S5 18.4(4) . . . . ?
O5 Mn4 O17 S6 -44.4(4) . . . . ?
O8 Mn4 O17 S6 41.7(4) . . . . ?
N8 Mn4 O17 S6 129.2(4) . . . . ?
N5 Mn4 O17 S6 -132.0(4) . . . . ?
O18 Mn4 O17 S6 171(4) . . . . ?
O5 Mn4 O18 S7 121.4(4) . . . . ?
O8 Mn4 O18 S7 35.3(4) . . . . ?
N8 Mn4 O18 S7 -52.1(4) . . . . ?
N5 Mn4 O18 S7 -150.8(4) . . . . ?
O17 Mn4 O18 S7 -94(4) . . . . ?
Mn1 O11 S1 C42 133.4(4) . . . . ?
Mn1 O11 S1 C41 -125.5(4) . . . . ?
Mn1 O12 S2 C44 -80.2(6) . . . . ?
Mn1 O12 S2 C43 -174.2(6) . . . . ?
S3' O13 S3 C45 43.9(6) . . . . ?
Mn2 O13 S3 C45 -124.8(6) . . . . ?
S3' O13 S3 C46 -42.2(6) . . . . ?
Mn2 O13 S3 C46 149.1(6) . . . . ?
S3 O13 S3' C46 39.5(6) . . . . ?
Mn2 O13 S3' C46 -167.2(15) . . . . ?
S3 O13 S3' C45 -40.0(5) . . . . ?
Mn2 O13 S3' C45 113.3(17) . . . . ?
Mn3 O15 S4 C48 51.9(11) . . . . ?
Mn3 O15 S4 C47 -43.7(12) . . . . ?
Mn3 O16 S5 C50 129.6(6) . . . . ?
Mn3 O16 S5 C49 -130.1(5) . . . . ?
Mn4 O17 S6 C52 -130.1(4) . . . . ?
Mn4 O17 S6 C51 127.4(4) . . . . ?
Mn4 O18 S7 C53 144.2(6) . . . . ?
Mn4 O18 S7 C54 -113.2(6) . . . . ?
Mn3 O2 C1 N1 -9.5(12) . . . . ?
Mn2 O2 C1 N1 178.4(6) . . . . ?
Mn3 O2 C1 C2 167.2(5) . . . . ?
Mn2 O2 C1 C2 -4.9(9) . . . . ?
O1 N1 C1 O2 -0.7(10) . . . . ?
O1 N1 C1 C2 -177.3(6) . . . . ?
N2 N3 C2 C3 0.5(8) . . . . ?
Mn2 N3 C2 C3 178.3(5) . . . . ?
N2 N3 C2 C1 -179.6(6) . . . . ?
Mn2 N3 C2 C1 -1.8(8) . . . . ?
O2 C1 C2 C3 -175.8(8) . . . . ?
N1 C1 C2 C3 1.1(14) . . . . ?
O2 C1 C2 N3 4.3(10) . . . . ?
N1 C1 C2 N3 -178.8(7) . . . . ?
N3 C2 C3 C4 -0.9(9) . . . . ?
C1 C2 C3 C4 179.2(8) . . . . ?
C2 C3 C4 N2 1.0(8) . . . . ?
C2 C3 C4 C5 -177.8(8) . . . . ?
N3 N2 C4 C3 -0.7(8) . . . . ?
Mn1 N2 C4 C3 -174.4(5) . . . . ?
N3 N2 C4 C5 178.3(6) . . . . ?
Mn1 N2 C4 C5 4.6(10) . . . . ?
C3 C4 C5 C6 160.1(9) . . . . ?
N2 C4 C5 C6 -18.5(12) . . . . ?
C3 C4 C5 C10 -23.1(13) . . . . ?
N2 C4 C5 C10 158.3(7) . . . . ?
Mn1 O3 C6 C7 -139.3(6) . . . . ?
Mn1 O3 C6 C5 44.1(10) . . . . ?
C4 C5 C6 O3 -4.9(12) . . . . ?
C10 C5 C6 O3 178.3(7) . . . . ?
C4 C5 C6 C7 178.5(7) . . . . ?
C10 C5 C6 C7 1.8(11) . . . . ?
O3 C6 C7 C8 -177.1(7) . . . . ?
C5 C6 C7 C8 -0.4(12) . . . . ?
C6 C7 C8 C9 -0.8(12) . . . . ?
C7 C8 C9 C10 0.6(12) . . . . ?
C8 C9 C10 C5 0.7(11) . . . . ?
C6 C5 C10 C9 -1.9(11) . . . . ?
C4 C5 C10 C9 -178.9(7) . . . . ?
N1 O1 C11 O4 10.0(12) . . . . ?
Mn3 O1 C11 O4 177.7(6) . . . . ?
N1 O1 C11 C12 -169.9(6) . . . . ?
Mn3 O1 C11 C12 -2.1(8) . . . . ?
N5 N4 C12 C13 -1.3(8) . . . . ?
Mn3 N4 C12 C13 172.1(5) . . . . ?
N5 N4 C12 C11 179.4(7) . . . . ?
Mn3 N4 C12 C11 -7.2(10) . . . . ?
O4 C11 C12 N4 -173.8(8) . . . . ?
O1 C11 C12 N4 6.0(11) . . . . ?
O4 C11 C12 C13 7.0(14) . . . . ?
O1 C11 C12 C13 -173.2(7) . . . . ?
N4 C12 C13 C14 1.8(9) . . . . ?
C11 C12 C13 C14 -179.0(8) . . . . ?
C12 C13 C14 N5 -1.5(8) . . . . ?
C12 C13 C14 C15 -179.2(8) . . . . ?
N4 N5 C14 C13 0.7(8) . . . . ?
Mn4 N5 C14 C13 178.7(5) . . . . ?
N4 N5 C14 C15 178.5(7) . . . . ?
Mn4 N5 C14 C15 -3.5(10) . . . . ?
C13 C14 C15 C16 -157.6(8) . . . . ?
N5 C14 C15 C16 25.1(11) . . . . ?
C13 C14 C15 C20 15.1(12) . . . . ?
N5 C14 C15 C20 -162.2(7) . . . . ?
Mn4 O5 C16 C15 -38.9(10) . . . . ?
Mn4 O5 C16 C17 141.8(6) . . . . ?
C20 C15 C16 O5 -177.4(7) . . . . ?
C14 C15 C16 O5 -4.7(12) . . . . ?
C20 C15 C16 C17 1.9(11) . . . . ?
C14 C15 C16 C17 174.7(7) . . . . ?
O5 C16 C17 C18 176.8(7) . . . . ?
C15 C16 C17 C18 -2.5(12) . . . . ?
C16 C17 C18 C19 2.7(12) . . . . ?
C17 C18 C19 C20 -2.2(12) . . . . ?
C18 C19 C20 C15 1.7(12) . . . . ?
C16 C15 C20 C19 -1.6(12) . . . . ?
C14 C15 C20 C19 -174.4(7) . . . . ?
Mn2 O7 C21 N6 9.0(12) . . . . ?
Mn3 O7 C21 N6 165.4(6) . . . . ?
Mn2 O7 C21 C22 -168.4(5) . . . . ?
Mn3 O7 C21 C22 -12.0(9) . . . . ?
O6 N6 C21 O7 2.1(10) . . . . ?
O6 N6 C21 C22 179.5(6) . . . . ?
N8 N7 C22 C23 -1.6(8) . . . . ?
Mn3 N7 C22 C23 -163.5(5) . . . . ?
N8 N7 C22 C21 176.8(6) . . . . ?
Mn3 N7 C22 C21 15.0(8) . . . . ?
O7 C21 C22 N7 -2.5(10) . . . . ?
N6 C21 C22 N7 179.8(7) . . . . ?
O7 C21 C22 C23 175.4(8) . . . . ?
N6 C21 C22 C23 -2.3(13) . . . . ?
N7 C22 C23 C24 -0.2(8) . . . . ?
C21 C22 C23 C24 -178.2(8) . . . . ?
N7 N8 C24 C23 -2.9(8) . . . . ?
Mn4 N8 C24 C23 -166.1(5) . . . . ?
N7 N8 C24 C25 -179.7(7) . . . . ?
Mn4 N8 C24 C25 17.1(11) . . . . ?
C22 C23 C24 N8 1.9(8) . . . . ?
C22 C23 C24 C25 178.5(8) . . . . ?
N8 C24 C25 C26 -32.5(11) . . . . ?
C23 C24 C25 C26 151.4(8) . . . . ?
N8 C24 C25 C30 150.4(7) . . . . ?
C23 C24 C25 C30 -25.7(13) . . . . ?
Mn4 O8 C26 C27 -140.4(6) . . . . ?
Mn4 O8 C26 C25 39.9(10) . . . . ?
C30 C25 C26 O8 -179.1(7) . . . . ?
C24 C25 C26 O8 3.5(11) . . . . ?
C30 C25 C26 C27 1.2(11) . . . . ?
C24 C25 C26 C27 -176.1(7) . . . . ?
O8 C26 C27 C28 178.9(7) . . . . ?
C25 C26 C27 C28 -1.4(11) . . . . ?
C26 C27 C28 C29 0.9(12) . . . . ?
C27 C28 C29 C30 -0.2(12) . . . . ?
C28 C29 C30 C25 0.0(12) . . . . ?
C26 C25 C30 C29 -0.5(11) . . . . ?
C24 C25 C30 C29 176.7(7) . . . . ?
N6 O6 C31 O9 -8.0(12) . . . . ?
Mn2 O6 C31 O9 -157.9(7) . . . . ?
N6 O6 C31 C32 172.7(6) . . . . ?
Mn2 O6 C31 C32 22.7(8) . . . . ?
N10 N9 C32 C33 -1.7(8) . . . . ?
Mn2 N9 C32 C33 159.9(5) . . . . ?
N10 N9 C32 C31 -178.9(7) . . . . ?
Mn2 N9 C32 C31 -17.3(9) . . . . ?
O9 C31 C32 C33 -1.1(15) . . . . ?
O6 C31 C32 C33 178.3(8) . . . . ?
O9 C31 C32 N9 175.4(8) . . . . ?
O6 C31 C32 N9 -5.2(11) . . . . ?
N9 C32 C33 C34 4.2(9) . . . . ?
C31 C32 C33 C34 -178.9(8) . . . . ?
N9 N10 C34 C33 4.4(8) . . . . ?
Mn1 N10 C34 C33 173.0(5) . . . . ?
N9 N10 C34 C35 -176.4(7) . . . . ?
Mn1 N10 C34 C35 -7.8(11) . . . . ?
C32 C33 C34 N10 -5.3(9) . . . . ?
C32 C33 C34 C35 175.5(8) . . . . ?
N10 C34 C35 C40 -153.6(8) . . . . ?
C33 C34 C35 C40 25.4(14) . . . . ?
N10 C34 C35 C36 27.9(12) . . . . ?
C33 C34 C35 C36 -153.1(8) . . . . ?
Mn1 O10 C36 C37 133.4(7) . . . . ?
Mn1 O10 C36 C35 -46.1(9) . . . . ?
C40 C35 C36 O10 179.9(7) . . . . ?
C34 C35 C36 O10 -1.5(12) . . . . ?
C40 C35 C36 C37 0.5(12) . . . . ?
C34 C35 C36 C37 179.0(8) . . . . ?
O10 C36 C37 C38 -179.7(7) . . . . ?
C35 C36 C37 C38 -0.2(13) . . . . ?
C36 C37 C38 C39 -2.0(13) . . . . ?
C37 C38 C39 C40 3.9(13) . . . . ?
C34 C35 C40 C39 -177.1(8) . . . . ?
C36 C35 C40 C39 1.4(12) . . . . ?
C38 C39 C40 C35 -3.7(13) . . . . ?
O13 S3 C45 S3' -36.5(5) . . . . ?
C46 S3 C45 S3' 72.0(4) . . . . ?
O13 S3' C45 S3 41.4(5) . . . . ?
C46 S3' C45 S3 -66.5(4) . . . . ?
O13 S3 C46 S3' 35.5(5) . . . . ?
C45 S3 C46 S3' -72.9(4) . . . . ?
O13 S3' C46 S3 -40.5(6) . . . . ?
C45 S3' C46 S3 65.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.096

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 0.000 0.000 0.007 914.7 69.6
2 0.250 0.250 0.000 105.0 25.6
3 0.750 0.250 0.500 105.0 25.6
4 0.500 0.500 0.236 914.7 69.6
5 0.500 0.204 0.750 27.5 2.4
6 0.359 0.251 0.705 27.9 5.0
7 0.641 0.251 0.795 27.8 4.0
8 0.141 0.249 0.295 27.9 5.0
9 0.859 0.249 0.205 27.9 6.0
10 0.000 0.295 0.250 27.6 1.0
11 0.250 0.750 0.500 105.0 25.6
12 0.750 0.750 0.000 105.0 25.6
13 0.000 0.704 0.750 27.5 2.4
14 0.141 0.751 0.795 27.8 4.0
15 0.859 0.751 0.705 27.9 5.0
16 0.359 0.749 0.205 27.9 6.0
17 0.641 0.749 0.295 27.9 5.0
18 0.500 0.795 0.250 27.6 1.0
_platon_squeeze_details          
; 
;
