# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_a14269
_database_code_depnum_ccdc_archive 'CCDC 1037969'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Compound 1'
_chemical_name_common            a14269
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H47 Mn2 N9 O11 S4'
_chemical_formula_sum            'C51 H47 Mn2 N9 O11 S4'
_chemical_formula_weight         1200.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   17.9446(5)
_cell_length_b                   11.1704(3)
_cell_length_c                   27.2280(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5457.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32031
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.04
_reflns_number_total             4802
_reflns_number_gt                4244
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.
DELU     0.010   0.010 N5A O6A C26A C25A C27A
SIMU     0.040   0.080   1.700 N5A O6A C26A C25A C27A
;

_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)+(0.0276P)²+3.2555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4802
_refine_ls_number_parameters     374
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14029(9) 0.33287(16) 0.51405(6) 0.0244(4) Uani 1 1 d . . .
C2 C 0.19484(9) 0.34698(16) 0.55511(6) 0.0234(4) Uani 1 1 d . . .
C3 C 0.24349(10) 0.25481(16) 0.56641(6) 0.0285(4) Uani 1 1 d . . .
H3 H 0.2416 0.1845 0.5468 0.034 Uiso 1 1 calc R . .
C4 C 0.29508(9) 0.35914(16) 0.62947(6) 0.0244(4) Uani 1 1 d . . .
C5 C 0.24982(10) 0.45747(16) 0.62112(6) 0.0280(4) Uani 1 1 d . . .
H5 H 0.2538 0.5274 0.6408 0.034 Uiso 1 1 calc R . .
C6 C 0.19878(10) 0.45059(16) 0.58334(7) 0.0267(4) Uani 1 1 d . . .
H6 H 0.1666 0.5161 0.5766 0.032 Uiso 1 1 calc R . .
C7 C 0.28731(9) 0.50773(16) 0.75255(6) 0.0250(4) Uani 1 1 d . . .
C8 C 0.22818(10) 0.62136(16) 0.80975(7) 0.0296(4) Uani 1 1 d . . .
H8 H 0.2232 0.6953 0.8267 0.035 Uiso 1 1 calc R . .
C9 C 0.17923(10) 0.53046(16) 0.82139(6) 0.0246(4) Uani 1 1 d . . .
C10 C 0.18579(10) 0.42347(16) 0.79586(7) 0.0300(4) Uani 1 1 d . . .
H10 H 0.1530 0.3588 0.8028 0.036 Uiso 1 1 calc R . .
C11 C 0.24034(10) 0.41155(16) 0.76025(6) 0.0295(4) Uani 1 1 d . . .
H11 H 0.2453 0.3398 0.7418 0.035 Uiso 1 1 calc R . .
C12 C 0.12221(10) 0.54509(16) 0.86145(6) 0.0261(4) Uani 1 1 d . . .
C13 C -0.08133(11) 0.27653(18) 0.52167(7) 0.0331(4) Uani 1 1 d . . .
H13 H -0.0672 0.3559 0.5301 0.040 Uiso 1 1 calc R . .
C14 C -0.13729(11) 0.22297(18) 0.54829(7) 0.0348(5) Uani 1 1 d . . .
H14 H -0.1610 0.2651 0.5743 0.042 Uiso 1 1 calc R . .
C15 C -0.15885(10) 0.10711(18) 0.53695(7) 0.0300(4) Uani 1 1 d . . .
C16 C -0.21941(11) 0.0430(2) 0.56471(8) 0.0443(5) Uani 1 1 d . . .
H16A H -0.2011 0.0210 0.5974 0.067 Uiso 1 1 calc R . .
H16B H -0.2338 -0.0295 0.5468 0.067 Uiso 1 1 calc R . .
H16C H -0.2628 0.0957 0.5680 0.067 Uiso 1 1 calc R . .
C17 C -0.12225(9) 0.05130(17) 0.49840(6) 0.0265(4) Uani 1 1 d . . .
H17 H -0.1354 -0.0282 0.4895 0.032 Uiso 1 1 calc R . .
C18 C -0.06668(9) 0.11055(15) 0.47279(6) 0.0225(4) Uani 1 1 d . . .
C19 C -0.02779(9) 0.05597(15) 0.42990(6) 0.0222(4) Uani 1 1 d . . .
C20 C -0.04387(10) -0.05890(16) 0.41348(7) 0.0282(4) Uani 1 1 d . . .
H20 H -0.0798 -0.1058 0.4303 0.034 Uiso 1 1 calc R . .
C21 C -0.00799(10) -0.10555(16) 0.37281(7) 0.0312(4) Uani 1 1 d . . .
C22 C -0.02494(14) -0.22928(19) 0.35459(8) 0.0474(6) Uani 1 1 d . . .
H22A H -0.0286 -0.2283 0.3187 0.071 Uiso 1 1 calc R . .
H22B H -0.0723 -0.2565 0.3686 0.071 Uiso 1 1 calc R . .
H22C H 0.0150 -0.2839 0.3646 0.071 Uiso 1 1 calc R . .
C23 C 0.04416(10) -0.03292(18) 0.34966(7) 0.0340(4) Uani 1 1 d . . .
H23 H 0.0700 -0.0609 0.3215 0.041 Uiso 1 1 calc R . .
C24 C 0.05805(10) 0.07993(18) 0.36790(7) 0.0312(4) Uani 1 1 d . . .
H24 H 0.0939 0.1283 0.3516 0.037 Uiso 1 1 calc R . .
N1 N 0.29300(8) 0.25843(14) 0.60318(5) 0.0294(3) Uani 1 1 d . . .
N2 N 0.28233(9) 0.61188(14) 0.77606(6) 0.0316(4) Uani 1 1 d . . .
N3 N -0.04569(8) 0.22261(13) 0.48451(5) 0.0260(3) Uani 1 1 d . . .
N4 N 0.02343(8) 0.12479(13) 0.40748(5) 0.0245(3) Uani 1 1 d . . .
O1 O 0.09249(7) 0.41411(11) 0.50617(4) 0.0292(3) Uani 1 1 d . . .
O2 O 0.14257(7) 0.24018(11) 0.48793(5) 0.0309(3) Uani 1 1 d . . .
O3 O 0.08824(8) 0.45389(12) 0.87497(5) 0.0444(4) Uani 1 1 d . . .
O4 O 0.11374(7) 0.64917(11) 0.87894(4) 0.0302(3) Uani 1 1 d . . .
O5 O -0.02395(7) 0.45134(11) 0.42276(5) 0.0314(3) Uani 1 1 d . . .
H5A H -0.0416 0.4954 0.4449 0.038 Uiso 1 1 d R . .
H5B H 0.0108 0.5002 0.4072 0.038 Uiso 1 1 d R . .
S1 S 0.36273(2) 0.34797(4) 0.677114(17) 0.03066(12) Uani 1 1 d . . .
S2 S 0.36315(2) 0.51092(5) 0.710090(17) 0.03158(12) Uani 1 1 d . . .
Mn1 Mn 0.047459(14) 0.30318(2) 0.440532(9) 0.02281(8) Uani 1 1 d . . .
N5A N 0.0213(2) 0.5621(4) 0.7435(2) 0.0571(12) Uani 0.50 1 d PU A -1
O6A O -0.0012(9) 0.3628(5) 0.7531(5) 0.122(2) Uani 0.50 1 d PU A -1
C26A C 0.0680(3) 0.5484(5) 0.70121(17) 0.0628(14) Uani 0.50 1 d PU A -1
H26A H 0.0727 0.4632 0.6931 0.094 Uiso 0.50 1 calc PR A -1
H26B H 0.1175 0.5816 0.7082 0.094 Uiso 0.50 1 calc PR A -1
H26C H 0.0459 0.5911 0.6734 0.094 Uiso 0.50 1 calc PR A -1
C25A C 0.0132(6) 0.6817(5) 0.7630(2) 0.089(3) Uani 0.50 1 d PU A -1
H25A H -0.0142 0.6786 0.7941 0.133 Uiso 0.50 1 calc PR A -1
H25B H -0.0143 0.7313 0.7394 0.133 Uiso 0.50 1 calc PR A -1
H25C H 0.0626 0.7165 0.7686 0.133 Uiso 0.50 1 calc PR A -1
C27A C -0.0089(5) 0.4651(7) 0.7644(2) 0.081(2) Uani 0.50 1 d PU A -1
H27A H -0.0404 0.4796 0.7918 0.097 Uiso 0.50 1 calc PR A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.257(2) . ?
C1 O1 1.267(2) . ?
C1 C2 1.494(2) . ?
C1 Mn1 2.6252(18) . ?
C2 C3 1.384(2) . ?
C2 C6 1.391(2) . ?
C3 N1 1.339(2) . ?
C3 H3 0.9500 . ?
C4 N1 1.334(2) . ?
C4 C5 1.385(2) . ?
C4 S1 1.7810(17) . ?
C5 C6 1.379(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N2 1.331(2) . ?
C7 C11 1.382(3) . ?
C7 S2 1.7861(17) . ?
C8 N2 1.340(2) . ?
C8 C9 1.380(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(2) . ?
C9 C12 1.504(2) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 O3 1.243(2) . ?
C12 O4 1.266(2) . ?
C13 N3 1.340(2) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.386(3) . ?
C15 C16 1.505(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 N3 1.346(2) . ?
C18 C19 1.491(2) . ?
C19 N4 1.345(2) . ?
C19 C20 1.389(2) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C23 1.390(3) . ?
C21 C22 1.500(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 N4 1.341(2) . ?
C24 H24 0.9500 . ?
N3 Mn1 2.2445(14) . ?
N4 Mn1 2.2285(15) . ?
O1 Mn1 2.3199(12) . ?
O2 Mn1 2.2526(12) . ?
O4 Mn1 2.1238(12) 7_566 ?
O5 Mn1 2.1484(12) . ?
O5 H5A 0.8413 . ?
O5 H5B 0.9299 . ?
S1 S2 2.0296(7) . ?
Mn1 O4 2.1238(12) 7_565 ?
N5A C27A 1.338(7) . ?
N5A C26A 1.434(7) . ?
N5A C25A 1.445(7) . ?
O6A C27A 1.192(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C27A H27A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 121.09(16) . . ?
O2 C1 C2 119.26(16) . . ?
O1 C1 C2 119.65(16) . . ?
O2 C1 Mn1 59.01(9) . . ?
O1 C1 Mn1 62.08(9) . . ?
C2 C1 Mn1 178.13(13) . . ?
C3 C2 C6 117.64(16) . . ?
C3 C2 C1 120.06(16) . . ?
C6 C2 C1 122.30(16) . . ?
N1 C3 C2 124.19(17) . . ?
N1 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
N1 C4 C5 124.36(16) . . ?
N1 C4 S1 110.53(13) . . ?
C5 C4 S1 125.10(14) . . ?
C6 C5 C4 117.88(16) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C2 119.48(16) . . ?
C5 C6 H6 120.3 . . ?
C2 C6 H6 120.3 . . ?
N2 C7 C11 124.46(16) . . ?
N2 C7 S2 110.19(13) . . ?
C11 C7 S2 125.35(14) . . ?
N2 C8 C9 124.10(17) . . ?
N2 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
C8 C9 C10 117.70(16) . . ?
C8 C9 C12 121.31(16) . . ?
C10 C9 C12 120.96(16) . . ?
C11 C10 C9 119.59(17) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C7 C11 C10 117.57(16) . . ?
C7 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
O3 C12 O4 125.64(16) . . ?
O3 C12 C9 117.34(16) . . ?
O4 C12 C9 117.02(15) . . ?
N3 C13 C14 123.43(18) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 119.51(18) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C17 117.17(17) . . ?
C14 C15 C16 122.28(18) . . ?
C17 C15 C16 120.55(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 120.49(17) . . ?
C18 C17 H17 119.8 . . ?
C15 C17 H17 119.8 . . ?
N3 C18 C17 121.78(16) . . ?
N3 C18 C19 115.80(15) . . ?
C17 C18 C19 122.40(16) . . ?
N4 C19 C20 121.59(16) . . ?
N4 C19 C18 116.21(15) . . ?
C20 C19 C18 122.19(16) . . ?
C21 C20 C19 120.61(17) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C23 117.17(17) . . ?
C20 C21 C22 121.18(18) . . ?
C23 C21 C22 121.65(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 119.51(17) . . ?
C24 C23 H23 120.2 . . ?
C21 C23 H23 120.2 . . ?
N4 C24 C23 123.21(18) . . ?
N4 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C4 N1 C3 116.43(15) . . ?
C7 N2 C8 116.55(16) . . ?
C13 N3 C18 117.62(15) . . ?
C13 N3 Mn1 125.31(12) . . ?
C18 N3 Mn1 117.06(11) . . ?
C24 N4 C19 117.89(15) . . ?
C24 N4 Mn1 124.68(12) . . ?
C19 N4 Mn1 117.39(11) . . ?
C1 O1 Mn1 89.07(10) . . ?
C1 O2 Mn1 92.41(11) . . ?
C12 O4 Mn1 126.49(11) . 7_566 ?
Mn1 O5 H5A 120.9 . . ?
Mn1 O5 H5B 98.9 . . ?
H5A O5 H5B 103.6 . . ?
C4 S1 S2 105.18(6) . . ?
C7 S2 S1 105.41(6) . . ?
O4 Mn1 O5 87.88(5) 7_565 . ?
O4 Mn1 N4 90.78(5) 7_565 . ?
O5 Mn1 N4 118.85(5) . . ?
O4 Mn1 N3 159.86(5) 7_565 . ?
O5 Mn1 N3 89.13(5) . . ?
N4 Mn1 N3 73.31(5) . . ?
O4 Mn1 O2 96.11(5) 7_565 . ?
O5 Mn1 O2 145.25(5) . . ?
N4 Mn1 O2 95.66(5) . . ?
N3 Mn1 O2 97.66(5) . . ?
O4 Mn1 O1 106.22(5) 7_565 . ?
O5 Mn1 O1 88.27(5) . . ?
N4 Mn1 O1 148.87(5) . . ?
N3 Mn1 O1 93.59(5) . . ?
O2 Mn1 O1 57.42(4) . . ?
O4 Mn1 C1 102.42(5) 7_565 . ?
O5 Mn1 C1 116.93(5) . . ?
N4 Mn1 C1 122.93(5) . . ?
N3 Mn1 C1 96.69(5) . . ?
O2 Mn1 C1 28.57(5) . . ?
O1 Mn1 C1 28.85(5) . . ?
C27A N5A C26A 119.5(5) . . ?
C27A N5A C25A 123.5(6) . . ?
C26A N5A C25A 116.8(5) . . ?
O6A C27A N5A 128.2(8) . . ?
O6A C27A H27A 115.9 . . ?
N5A C27A H27A 115.9 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_ch14263
_database_code_depnum_ccdc_archive 'CCDC 1037970'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Compound 2'
_chemical_name_common            ch14263
_chemical_melting_point          ?
_chemical_formula_moiety         'C150 H162 Mn6 N30 O38 S12'
_chemical_formula_sum            'C150 H162 Mn6 N30 O38 S12'
_chemical_formula_weight         3707.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P 21'

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

_cell_length_a                   11.8071(15)
_cell_length_b                   29.765(4)
_cell_length_c                   13.1818(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.456(2)
_cell_angle_gamma                90.00
_cell_volume                     4340.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1918
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29475
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13920
_reflns_number_gt                10640
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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.
DELU  0.010 0.010 O5A O6A C13A C14A C15A N3A C16A C17A C18A S3A
DELU     0.010   0.010 S4A C19A N4A C20A C21A C22A C23A C24A O7A O8A
DELU     0.010   0.010 O5B O6B C13B C14B C15B N3B C16B C17B C18B S3B
DELU     0.010   0.010 S4B C19B N4B C20B C21B C22B C23B C24B O7B O8B
SIMU     0.040   0.080   1.700 O5A O6A C13A C14A C15A N3A C16A C17A
SIMU  0.040 0.080 1.700 C18A S3A S4A C19A N4A C20A C21A C22A
SIMU     0.040   0.080   1.700 C23A C24A O7A O8A O5B O6B C13B C14B
SIMU     0.040   0.080   1.700 C15B N3B C16B C17B C18B S3B S4B C19B
SIMU     0.040   0.080   1.700 N4B C20B C21B C22B C23B C24B O7B O8B
DELU     0.010   0.010 O14 C61 N11 C62 C63 O16 C67 N13 C68 C69 O17
DELU     0.010   0.010 C73 N15 C74 C75
SIMU     0.040   0.080   1.700 O14 C61 N11 C62 C63 O16 C67 N13 C68
SIMU     0.040   0.080   1.700 C69 O17 C73 N15 C74 C75
DELU     0.010   0.010 O15 C64 N12 C65 C66
SIMU     0.040   0.080   1.700 O15 C64 N12 C65 C66
EADP   O6A O6B  C14B C14A C24A C24B
;

_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)+(0.1034P)²+1.2700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_number_reflns         13920
_refine_ls_number_parameters     1199
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.066
_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
C1 C 0.6404(6) 0.1915(2) 0.3182(5) 0.0385(15) Uani 1 1 d . . .
C2 C 0.5665(5) 0.1629(2) 0.2249(5) 0.0405(16) Uani 1 1 d . . .
C3 C 0.4460(6) 0.1544(2) 0.2022(5) 0.0457(17) Uani 1 1 d . . .
H3 H 0.4059 0.1683 0.2452 0.055 Uiso 1 1 calc R . .
C4 C 0.4408(6) 0.1087(3) 0.0605(5) 0.0495(17) Uani 1 1 d . . .
C5 C 0.5599(6) 0.1159(3) 0.0756(6) 0.0525(18) Uani 1 1 d . . .
H5 H 0.5970 0.1024 0.0298 0.063 Uiso 1 1 calc R . .
C6 C 0.6226(6) 0.1431(3) 0.1581(6) 0.0505(18) Uani 1 1 d . . .
H6 H 0.7056 0.1488 0.1712 0.061 Uiso 1 1 calc R . .
C7 C 0.1073(6) 0.0926(2) -0.1358(5) 0.0433(16) Uani 1 1 d . . .
C8 C 0.0626(6) 0.1496(2) -0.2708(6) 0.0431(16) Uani 1 1 d . . .
H8 H 0.0865 0.1712 -0.3125 0.052 Uiso 1 1 calc R . .
C9 C -0.0594(5) 0.1430(2) -0.2882(6) 0.0404(16) Uani 1 1 d . . .
C10 C -0.0861(6) 0.1103(3) -0.2264(6) 0.0508(18) Uani 1 1 d . . .
H10 H -0.1691 0.1052 -0.2380 0.061 Uiso 1 1 calc R . .
C11 C -0.0069(5) 0.0857(2) -0.1527(5) 0.0345(14) Uani 1 1 d . . .
H11 H -0.0319 0.0635 -0.1131 0.041 Uiso 1 1 calc R . .
C12 C -0.1538(5) 0.1687(3) -0.3729(5) 0.0432(16) Uani 1 1 d . . .
C25 C 0.4614(6) 0.1621(2) 0.7260(5) 0.0406(15) Uani 1 1 d . A .
C26 C 0.5389(6) 0.1896(2) 0.8180(5) 0.0429(16) Uani 1 1 d . . .
C27 C 0.4912(6) 0.2107(3) 0.8849(6) 0.0471(17) Uani 1 1 d . . .
H27 H 0.4088 0.2050 0.8748 0.057 Uiso 1 1 calc R . .
C28 C 0.6669(5) 0.2444(2) 0.9794(5) 0.0397(15) Uani 1 1 d . . .
C29 C 0.7284(6) 0.2219(2) 0.9215(5) 0.0441(16) Uani 1 1 d . . .
H29 H 0.8131 0.2252 0.9391 0.053 Uiso 1 1 calc R . .
C30 C 0.6617(5) 0.1948(2) 0.8384(5) 0.0389(15) Uani 1 1 d . . .
H30 H 0.6991 0.1797 0.7949 0.047 Uiso 1 1 calc R . .
C31 C 0.9924(6) 0.2608(2) 1.1834(5) 0.0372(15) Uani 1 1 d . . .
C32 C 1.1897(5) 0.2424(3) 1.2728(5) 0.0442(17) Uani 1 1 d . . .
H32 H 1.2732 0.2458 1.2840 0.053 Uiso 1 1 calc R . .
C33 C 1.1580(5) 0.2112(2) 1.3358(5) 0.0348(14) Uani 1 1 d . . .
C34 C 1.0363(5) 0.2056(2) 1.3179(5) 0.0390(15) Uani 1 1 d . . .
H34 H 1.0108 0.1844 1.3593 0.047 Uiso 1 1 calc R . .
C35 C 0.9529(5) 0.2306(2) 1.2408(5) 0.0391(16) Uani 1 1 d . . .
H35 H 0.8689 0.2270 1.2275 0.047 Uiso 1 1 calc R . .
C36 C 1.2531(6) 0.1837(2) 1.4205(5) 0.0429(16) Uani 1 1 d . . .
C37 C 0.5605(8) 0.3074(3) 0.3181(9) 0.085(3) Uani 1 1 d . . .
H37 H 0.5110 0.2873 0.3401 0.102 Uiso 1 1 calc R . .
C38 C 0.5034(9) 0.3400(3) 0.2421(10) 0.095(4) Uani 1 1 d . . .
C39 C 0.3629(10) 0.3448(4) 0.1986(13) 0.134(6) Uani 1 1 d . . .
H39A H 0.3258 0.3150 0.1806 0.202 Uiso 1 1 calc R . .
H39B H 0.3376 0.3637 0.1336 0.202 Uiso 1 1 calc R . .
H39C H 0.3369 0.3587 0.2543 0.202 Uiso 1 1 calc R . .
C40 C 0.5807(12) 0.3671(3) 0.2085(10) 0.094(3) Uani 1 1 d . . .
H40 H 0.5478 0.3890 0.1536 0.112 Uiso 1 1 calc R . .
C41 C 0.7021(11) 0.3623(3) 0.2539(8) 0.079(3) Uani 1 1 d . . .
H41 H 0.7539 0.3816 0.2326 0.094 Uiso 1 1 calc R . .
C42 C 0.7525(7) 0.3285(3) 0.3335(6) 0.0542(19) Uani 1 1 d . . .
C43 C 0.8841(7) 0.3218(3) 0.3860(7) 0.056(2) Uani 1 1 d . . .
C44 C 0.9720(9) 0.3471(3) 0.3643(8) 0.076(3) Uani 1 1 d . . .
H44 H 0.9499 0.3707 0.3125 0.091 Uiso 1 1 calc R . .
C45 C 1.0941(9) 0.3370(4) 0.4206(10) 0.086(3) Uani 1 1 d . . .
H45 H 1.1556 0.3539 0.4071 0.103 Uiso 1 1 calc R . .
C46 C 1.1239(8) 0.3038(4) 0.4928(9) 0.076(3) Uani 1 1 d . . .
C47 C 1.2552(8) 0.2922(5) 0.5596(10) 0.117(5) Uani 1 1 d . . .
H47A H 1.2659 0.2923 0.6367 0.176 Uiso 1 1 calc R . .
H47B H 1.3091 0.3146 0.5459 0.176 Uiso 1 1 calc R . .
H47C H 1.2747 0.2624 0.5389 0.176 Uiso 1 1 calc R . .
C48 C 1.0325(7) 0.2800(3) 0.5071(7) 0.062(2) Uani 1 1 d . . .
H48 H 1.0542 0.2559 0.5573 0.075 Uiso 1 1 calc R . .
C49 C 0.0605(7) 0.0759(3) 0.5323(7) 0.066(2) Uani 1 1 d . . .
H49 H 0.0409 0.1010 0.4848 0.079 Uiso 1 1 calc R . .
C50 C -0.0344(8) 0.0494(4) 0.5448(10) 0.083(3) Uani 1 1 d . . .
C51 C -0.1631(8) 0.0605(5) 0.4846(11) 0.118(5) Uani 1 1 d . . .
H51A H -0.2001 0.0365 0.4328 0.176 Uiso 1 1 calc R . .
H51B H -0.1678 0.0889 0.4456 0.176 Uiso 1 1 calc R . .
H51C H -0.2061 0.0635 0.5357 0.176 Uiso 1 1 calc R . .
C52 C 0.0028(12) 0.0141(4) 0.6168(12) 0.105(4) Uani 1 1 d . . .
H52 H -0.0572 -0.0034 0.6309 0.126 Uiso 1 1 calc R . .
C53 C 0.1174(10) 0.0034(3) 0.6672(9) 0.083(3) Uani 1 1 d . . .
H53 H 0.1376 -0.0228 0.7110 0.099 Uiso 1 1 calc R . .
C54 C 0.2083(7) 0.0305(3) 0.6561(6) 0.055(2) Uani 1 1 d . . .
C55 C 0.3400(8) 0.0228(3) 0.7113(7) 0.059(2) Uani 1 1 d . . .
C56 C 0.3903(10) -0.0120(3) 0.7875(8) 0.075(3) Uani 1 1 d . . .
H56 H 0.3393 -0.0324 0.8067 0.089 Uiso 1 1 calc R . .
C57 C 0.5133(10) -0.0158(4) 0.8327(8) 0.086(3) Uani 1 1 d . . .
H57 H 0.5469 -0.0390 0.8839 0.103 Uiso 1 1 calc R . .
C58 C 0.5887(10) 0.0128(4) 0.8066(9) 0.098(4) Uani 1 1 d . . .
C59 C 0.7263(10) 0.0083(4) 0.8551(11) 0.132(5) Uani 1 1 d . . .
H59A H 0.7560 0.0232 0.9258 0.198 Uiso 1 1 calc R . .
H59B H 0.7626 0.0224 0.8066 0.198 Uiso 1 1 calc R . .
H59C H 0.7484 -0.0236 0.8639 0.198 Uiso 1 1 calc R . .
C60 C 0.5337(8) 0.0473(3) 0.7362(7) 0.075(3) Uani 1 1 d . . .
H60 H 0.5842 0.0689 0.7201 0.090 Uiso 1 1 calc R . .
N1 N 0.3821(5) 0.1267(2) 0.1200(5) 0.0543(16) Uani 1 1 d . . .
N2 N 0.1486(6) 0.1248(2) -0.1933(6) 0.0632(18) Uani 1 1 d . . .
N5 N 0.5516(5) 0.2388(2) 0.9639(4) 0.0459(14) Uani 1 1 d . . .
N6 N 1.1107(5) 0.2684(2) 1.1964(4) 0.0464(14) Uani 1 1 d . . .
N7 N 0.6783(5) 0.3024(2) 0.3617(5) 0.0569(17) Uani 1 1 d . . .
N8 N 0.9133(5) 0.2878(2) 0.4560(5) 0.0507(15) Uani 1 1 d . . .
N9 N 0.1757(5) 0.0662(2) 0.5858(5) 0.0501(15) Uani 1 1 d . A .
N10 N 0.4123(6) 0.0522(2) 0.6888(5) 0.0527(15) Uani 1 1 d . A .
O1 O 0.7445(4) 0.20172(18) 0.3259(4) 0.0536(13) Uani 1 1 d . . .
O2 O 0.5932(4) 0.20519(15) 0.3866(3) 0.0396(10) Uani 1 1 d . A .
O3 O -0.1172(4) 0.1970(2) -0.4248(4) 0.0641(15) Uani 1 1 d . . .
O4 O -0.2625(4) 0.16199(17) -0.3840(4) 0.0474(13) Uani 1 1 d . . .
O9 O 0.5024(4) 0.14727(14) 0.6552(3) 0.0381(10) Uani 1 1 d . A .
O10 O 0.3538(4) 0.15316(17) 0.7192(4) 0.0521(13) Uani 1 1 d . A .
O11 O 1.3622(4) 0.19193(17) 1.4292(4) 0.0503(13) Uani 1 1 d . . .
O12 O 1.2157(4) 0.15777(18) 1.4736(4) 0.0524(13) Uani 1 1 d . . .
S1 S 0.37246(18) 0.06736(7) -0.03976(16) 0.0664(6) Uani 1 1 d . . .
S2 S 0.2052(2) 0.05655(7) -0.03597(16) 0.0663(6) Uani 1 1 d . . .
S5 S 0.72988(16) 0.28589(7) 1.08099(14) 0.0528(5) Uani 1 1 d . . .
S6 S 0.89848(17) 0.29760(7) 1.08102(14) 0.0547(5) Uani 1 1 d . . .
Mn1 Mn 0.76883(8) 0.24479(3) 0.47172(8) 0.0419(3) Uani 1 1 d . . .
Mn2 Mn 0.54901(8) 0.17573(4) 0.52152(8) 0.0312(2) Uani 1 1 d . . .
Mn3 Mn 0.32528(8) 0.10854(3) 0.57455(7) 0.0382(2) Uani 1 1 d . . .
O5A O 0.5321(15) 0.1107(7) 0.438(2) 0.036(3) Uani 0.659(13) 1 d PDU A 1
O6A O 0.3733(9) 0.0750(3) 0.4589(7) 0.0421(10) Uani 0.659(13) 1 d PDU A 1
C13A C 0.4496(16) 0.0815(7) 0.411(2) 0.038(4) Uani 0.659(13) 1 d PDU A 1
C14A C 0.4474(12) 0.0464(6) 0.3308(14) 0.0421(10) Uani 0.659(13) 1 d PDU A 1
C15A C 0.5338(18) 0.0441(8) 0.283(2) 0.053(5) Uani 0.659(13) 1 d PDU A 1
H15A H 0.5972 0.0656 0.3041 0.063 Uiso 0.659(13) 1 calc PR A 1
N3A N 0.5336(11) 0.0137(5) 0.2105(12) 0.048(3) Uani 0.659(13) 1 d PDU A 1
C16A C 0.4457(14) -0.0165(5) 0.1831(13) 0.043(3) Uani 0.659(13) 1 d PDU A 1
C17A C 0.3528(13) -0.0163(6) 0.2231(17) 0.045(3) Uani 0.659(13) 1 d PDU A 1
H17A H 0.2903 -0.0381 0.2001 0.054 Uiso 0.659(13) 1 calc PR A 1
C18A C 0.3524(18) 0.0159(9) 0.297(2) 0.051(5) Uani 0.659(13) 1 d PDU A 1
H18A H 0.2880 0.0175 0.3239 0.061 Uiso 0.659(13) 1 calc PR A 1
S3A S 0.4625(6) -0.05344(12) 0.0839(4) 0.0546(14) Uani 0.659(13) 1 d PDU A 1
S4A S 0.3078(5) -0.08965(12) 0.0353(2) 0.0535(13) Uani 0.659(13) 1 d PDU A 1
C19A C 0.3346(13) -0.1327(5) 0.1362(11) 0.038(3) Uani 0.659(13) 1 d PDU A 1
N4A N 0.2395(10) -0.1398(6) 0.1646(14) 0.056(3) Uani 0.659(13) 1 d PDU A 1
C20A C 0.2479(13) -0.1719(7) 0.2396(17) 0.055(4) Uani 0.659(13) 1 d PDU A 1
H20A H 0.1792 -0.1778 0.2592 0.066 Uiso 0.659(13) 1 calc PR A 1
C21A C 0.349(2) -0.1958(11) 0.288(3) 0.042(5) Uani 0.659(13) 1 d PDU A 1
C22A C 0.4467(19) -0.1888(8) 0.254(2) 0.051(5) Uani 0.659(13) 1 d PDU A 1
H22A H 0.5188 -0.2056 0.2860 0.061 Uiso 0.659(13) 1 calc PR A 1
C23A C 0.4399(13) -0.1575(5) 0.1749(14) 0.046(3) Uani 0.659(13) 1 d PDU A 1
H23A H 0.5044 -0.1532 0.1484 0.055 Uiso 0.659(13) 1 calc PR A 1
C24A C 0.3552(16) -0.2325(6) 0.3696(16) 0.0421(10) Uani 0.659(13) 1 d PDU A 1
O7A O 0.4374(17) -0.2614(6) 0.3918(15) 0.036(4) Uani 0.659(13) 1 d PDU . 1
O8A O 0.2723(16) -0.2281(10) 0.4113(17) 0.062(4) Uani 0.659(13) 1 d PDU . 1
O5B O 0.542(4) 0.1097(16) 0.459(5) 0.052(10) Uani 0.341(13) 1 d PDU A 2
O6B O 0.3570(18) 0.0852(6) 0.4355(15) 0.0421(10) Uani 0.341(13) 1 d PDU A 2
C13B C 0.460(3) 0.0802(16) 0.423(4) 0.039(6) Uani 0.341(13) 1 d PDU A 2
C14B C 0.468(2) 0.0485(11) 0.339(3) 0.0421(10) Uani 0.341(13) 1 d PDU A 2
C15B C 0.564(3) 0.0480(11) 0.301(3) 0.035(5) Uani 0.341(13) 1 d PDU A 2
H15B H 0.6214 0.0718 0.3241 0.042 Uiso 0.341(13) 1 calc PR A 2
N3B N 0.584(2) 0.0170(8) 0.236(2) 0.049(6) Uani 0.341(13) 1 d PDU A 2
C16B C 0.502(3) -0.0152(9) 0.201(3) 0.049(6) Uani 0.341(13) 1 d PDU A 2
C17B C 0.398(3) -0.0152(11) 0.225(3) 0.053(6) Uani 0.341(13) 1 d PDU A 2
H17B H 0.3350 -0.0358 0.1898 0.063 Uiso 0.341(13) 1 calc PR A 2
C18B C 0.385(3) 0.0143(11) 0.299(3) 0.042(6) Uani 0.341(13) 1 d PDU A 2
H18B H 0.3188 0.0114 0.3243 0.051 Uiso 0.341(13) 1 calc PR A 2
S3B S 0.550(2) -0.0552(3) 0.1253(9) 0.085(5) Uani 0.341(13) 1 d PDU A 2
S4B S 0.399(2) -0.0903(3) 0.0475(7) 0.098(6) Uani 0.341(13) 1 d PDU A 2
C19B C 0.396(3) -0.1328(9) 0.145(3) 0.069(9) Uani 0.341(13) 1 d PDU A 2
N4B N 0.293(3) -0.1342(11) 0.160(3) 0.072(9) Uani 0.341(13) 1 d PDU A 2
C20B C 0.282(3) -0.1650(12) 0.233(3) 0.056(8) Uani 0.341(13) 1 d PDU A 2
H20B H 0.2120 -0.1645 0.2530 0.068 Uiso 0.341(13) 1 calc PR A 2
C21B C 0.368(4) -0.1960(19) 0.278(5) 0.031(6) Uani 0.341(13) 1 d PDU A 2
C22B C 0.472(3) -0.1948(13) 0.252(3) 0.039(5) Uani 0.341(13) 1 d PDU A 2
H22B H 0.5294 -0.2185 0.2761 0.046 Uiso 0.341(13) 1 calc PR A 2
C23B C 0.495(3) -0.1601(10) 0.192(3) 0.056(6) Uani 0.341(13) 1 d PDU A 2
H23B H 0.5715 -0.1556 0.1837 0.067 Uiso 0.341(13) 1 calc PR A 2
C24B C 0.360(3) -0.2266(11) 0.366(3) 0.0421(10) Uani 0.341(13) 1 d PDU A 2
O7B O 0.442(3) -0.2538(10) 0.415(3) 0.022(5) Uani 0.341(13) 1 d PDU . 2
O8B O 0.258(3) -0.2227(18) 0.382(3) 0.053(6) Uani 0.341(13) 1 d PDU . 2
O14 O 0.2536(11) 0.3320(4) -0.1617(12) 0.190(5) Uani 1 1 d DU . .
C61 C 0.2799(13) 0.2988(4) -0.1012(13) 0.138(5) Uani 1 1 d DU . .
H61 H 0.3639 0.2936 -0.0654 0.165 Uiso 1 1 calc R . .
N11 N 0.2087(10) 0.2703(3) -0.0803(9) 0.121(3) Uani 1 1 d DU . .
C62 C 0.0829(13) 0.2724(6) -0.1378(13) 0.175(7) Uani 1 1 d DU . .
H62A H 0.0502 0.3001 -0.1184 0.262 Uiso 1 1 calc R . .
H62B H 0.0434 0.2464 -0.1190 0.262 Uiso 1 1 calc R . .
H62C H 0.0679 0.2723 -0.2157 0.262 Uiso 1 1 calc R . .
C63 C 0.2504(14) 0.2360(4) -0.0001(10) 0.129(5) Uani 1 1 d DU . .
H63A H 0.3386 0.2376 0.0329 0.194 Uiso 1 1 calc R . .
H63B H 0.2269 0.2065 -0.0340 0.194 Uiso 1 1 calc R . .
H63C H 0.2142 0.2404 0.0557 0.194 Uiso 1 1 calc R . .
O16 O 0.9799(16) 0.4274(3) 0.2037(8) 0.199(7) Uani 1 1 d DU . .
C67 C 0.9802(18) 0.4484(6) 0.1210(12) 0.173(6) Uani 1 1 d DU . .
H67 H 0.9506 0.4783 0.1157 0.208 Uiso 1 1 calc R . .
N13 N 1.0130(10) 0.4364(4) 0.0441(9) 0.126(3) Uani 1 1 d DU . .
C68 C 1.0539(14) 0.3948(5) 0.0239(17) 0.179(7) Uani 1 1 d DU . .
H68A H 1.0731 0.3963 -0.0426 0.269 Uiso 1 1 calc R . .
H68B H 0.9909 0.3722 0.0154 0.269 Uiso 1 1 calc R . .
H68C H 1.1267 0.3864 0.0847 0.269 Uiso 1 1 calc R . .
C69 C 0.9923(15) 0.4679(7) -0.0472(13) 0.182(8) Uani 1 1 d DU . .
H69A H 1.0218 0.4545 -0.1012 0.273 Uiso 1 1 calc R . .
H69B H 1.0357 0.4960 -0.0206 0.273 Uiso 1 1 calc R . .
H69C H 0.9056 0.4741 -0.0804 0.273 Uiso 1 1 calc R . .
O17 O 1.1095(11) 0.9757(5) 0.3153(12) 0.212(6) Uani 1 1 d DU . .
C73 C 1.0115(13) 0.9711(5) 0.3273(14) 0.147(5) Uani 1 1 d DU . .
H73 H 0.9652 0.9973 0.3263 0.176 Uiso 1 1 calc R . .
N15 N 0.9672(10) 0.9325(3) 0.3413(10) 0.120(3) Uani 1 1 d DU . .
C74 C 1.0251(17) 0.8916(5) 0.3378(16) 0.169(7) Uani 1 1 d DU . .
H74A H 1.1127 0.8964 0.3627 0.254 Uiso 1 1 calc R . .
H74B H 0.9970 0.8803 0.2633 0.254 Uiso 1 1 calc R . .
H74C H 1.0060 0.8697 0.3848 0.254 Uiso 1 1 calc R . .
C75 C 0.8448(13) 0.9283(6) 0.3478(16) 0.173(7) Uani 1 1 d DU . .
H75A H 0.8010 0.9567 0.3254 0.259 Uiso 1 1 calc R . .
H75B H 0.8518 0.9215 0.4225 0.259 Uiso 1 1 calc R . .
H75C H 0.8006 0.9041 0.2998 0.259 Uiso 1 1 calc R . .
O19 O 0.690(2) -0.0487(11) 0.535(2) 0.408(15) Uiso 1 1 d D . .
C70 C 0.591(2) -0.0385(8) 0.548(2) 0.232(10) Uiso 1 1 d D . .
H70 H 0.5781 -0.0112 0.5800 0.279 Uiso 1 1 calc R . .
N14 N 0.5086(14) -0.0694(5) 0.5122(11) 0.148(4) Uiso 1 1 d D . .
C71 C 0.535(3) -0.1087(8) 0.464(3) 0.332(18) Uiso 1 1 d D . .
H71A H 0.4656 -0.1290 0.4430 0.499 Uiso 1 1 calc R . .
H71B H 0.6054 -0.1240 0.5157 0.499 Uiso 1 1 calc R . .
H71C H 0.5540 -0.1004 0.3994 0.499 Uiso 1 1 calc R . .
C72 C 0.3793(17) -0.0651(9) 0.486(2) 0.263(12) Uiso 1 1 d D . .
H72A H 0.3401 -0.0940 0.4600 0.395 Uiso 1 1 calc R . .
H72B H 0.3474 -0.0422 0.4302 0.395 Uiso 1 1 calc R . .
H72C H 0.3628 -0.0562 0.5515 0.395 Uiso 1 1 calc R . .
O15 O 0.869(2) 0.0780(8) 0.155(3) 0.452(17) Uani 1 1 d DU . .
C64 C 0.9136(12) 0.1002(7) 0.0960(16) 0.228(8) Uani 1 1 d DU . .
H64 H 0.8674 0.1063 0.0224 0.273 Uiso 1 1 calc R . .
N12 N 1.0189(9) 0.1134(4) 0.1368(11) 0.141(4) Uani 1 1 d DU . .
C65 C 1.1190(16) 0.0941(6) 0.2095(12) 0.207(8) Uani 1 1 d DU . .
H65A H 1.1288 0.1045 0.2826 0.311 Uiso 1 1 calc R . .
H65B H 1.1903 0.1025 0.1921 0.311 Uiso 1 1 calc R . .
H65C H 1.1098 0.0614 0.2060 0.311 Uiso 1 1 calc R . .
C66 C 1.049(2) 0.1529(5) 0.0755(15) 0.211(8) Uani 1 1 d DU . .
H66A H 1.0956 0.1417 0.0317 0.316 Uiso 1 1 calc R . .
H66B H 1.0977 0.1751 0.1275 0.316 Uiso 1 1 calc R . .
H66C H 0.9745 0.1669 0.0282 0.316 Uiso 1 1 calc R . .
O13 O 0.7366(10) 0.0065(4) 0.1331(11) 0.171(5) Uani 1 1 d . B 1
O18 O 0.7163(11) -0.0826(4) 0.0371(9) 0.173(4) Uani 1 1 d . C 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.236(7) . ?
C1 O2 1.281(7) . ?
C1 C2 1.499(9) . ?
C1 Mn1 2.602(7) . ?
C2 C3 1.371(9) . ?
C2 C6 1.403(9) . ?
C3 N1 1.360(9) . ?
C3 H3 0.9500 . ?
C4 N1 1.327(9) . ?
C4 C5 1.366(10) . ?
C4 S1 1.780(7) . ?
C5 C6 1.349(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C11 1.303(9) . ?
C7 N2 1.412(10) . ?
C7 S2 1.776(7) . ?
C8 N2 1.376(9) . ?
C8 C9 1.390(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(10) . ?
C9 C12 1.485(9) . ?
C10 C11 1.313(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 O3 1.254(8) . ?
C12 O4 1.257(7) . ?
C25 O10 1.269(8) . ?
C25 O9 1.272(8) . ?
C25 C26 1.483(10) . ?
C25 Mn3 2.621(7) . ?
C26 C27 1.356(9) . ?
C26 C30 1.388(9) . ?
C27 N5 1.331(9) . ?
C27 H27 0.9500 . ?
C28 N5 1.315(8) . ?
C28 C29 1.394(9) . ?
C28 S5 1.783(7) . ?
C29 C30 1.366(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C35 1.358(9) . ?
C31 N6 1.365(8) . ?
C31 S6 1.791(7) . ?
C32 N6 1.351(9) . ?
C32 C33 1.382(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(8) . ?
C33 C36 1.517(9) . ?
C34 C35 1.362(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O12 1.223(8) . ?
C36 O11 1.276(8) . ?
C37 N7 1.315(10) . ?
C37 C38 1.388(13) . ?
C37 H37 0.9500 . ?
C38 C40 1.401(15) . ?
C38 C39 1.561(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.353(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.424(12) . ?
C41 H41 0.9500 . ?
C42 N7 1.319(10) . ?
C42 C43 1.477(11) . ?
C43 N8 1.330(10) . ?
C43 C44 1.391(11) . ?
C44 C45 1.404(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.330(15) . ?
C45 H45 0.9500 . ?
C46 C48 1.358(11) . ?
C46 C47 1.531(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N8 1.351(10) . ?
C48 H48 0.9500 . ?
C49 N9 1.327(10) . ?
C49 C50 1.426(13) . ?
C49 H49 0.9500 . ?
C50 C52 1.379(17) . ?
C50 C51 1.485(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.321(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(11) . ?
C53 H53 0.9500 . ?
C54 N9 1.373(10) . ?
C54 C55 1.487(12) . ?
C55 N10 1.327(10) . ?
C55 C56 1.420(12) . ?
C56 C57 1.368(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.359(15) . ?
C57 H57 0.9500 . ?
C58 C60 1.384(13) . ?
C58 C59 1.530(15) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N10 1.357(11) . ?
C60 H60 0.9500 . ?
N7 Mn1 2.258(6) . ?
N8 Mn1 2.200(6) . ?
N9 Mn3 2.216(6) . ?
N10 Mn3 2.248(6) . ?
O1 Mn1 2.243(5) . ?
O2 Mn2 2.203(4) . ?
O2 Mn1 2.307(4) . ?
O3 Mn1 2.100(5) 1_454 ?
O4 Mn2 2.175(4) 1_454 ?
O9 Mn2 2.192(4) . ?
O9 Mn3 2.297(4) . ?
O10 Mn3 2.250(5) . ?
O11 Mn2 2.168(4) 1_656 ?
O12 Mn3 2.095(5) 1_656 ?
S1 S2 2.019(3) . ?
S5 S6 2.021(3) . ?
Mn1 O8A 1.947(14) 2_656 ?
Mn1 O3 2.100(5) 1_656 ?
Mn1 O8B 2.28(2) 2_656 ?
Mn2 O5B 2.12(4) . ?
Mn2 O7A 2.168(18) 2_656 ?
Mn2 O11 2.168(4) 1_454 ?
Mn2 O4 2.175(4) 1_656 ?
Mn2 O5A 2.204(13) . ?
Mn2 O7B 2.25(3) 2_656 ?
Mn3 O6A 2.062(9) . ?
Mn3 O12 2.095(5) 1_454 ?
Mn3 O6B 2.113(18) . ?
O5A C13A 1.259(11) . ?
O6A C13A 1.279(15) . ?
C13A C14A 1.485(12) . ?
C14A C15A 1.372(13) . ?
C14A C18A 1.390(13) . ?
C15A N3A 1.321(13) . ?
C15A H15A 0.9500 . ?
N3A C16A 1.324(15) . ?
C16A C17A 1.372(16) . ?
C16A S3A 1.773(11) . ?
C17A C18A 1.364(14) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
S3A S4A 2.023(5) . ?
S4A C19A 1.794(11) . ?
C19A N4A 1.318(17) . ?
C19A C23A 1.381(17) . ?
N4A C20A 1.353(14) . ?
C20A C21A 1.340(14) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.390(13) . ?
C21A C24A 1.519(12) . ?
C22A C23A 1.382(15) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A O7A 1.254(11) . ?
C24A O8A 1.286(12) . ?
O7A Mn2 2.168(17) 2_646 ?
O8A Mn1 1.947(14) 2_646 ?
O5B C13B 1.268(16) . ?
O6B C13B 1.29(2) . ?
C13B C14B 1.486(15) . ?
C14B C18B 1.384(17) . ?
C14B C15B 1.385(17) . ?
C15B N3B 1.330(16) . ?
C15B H15B 0.9500 . ?
N3B C16B 1.33(2) . ?
C16B C17B 1.36(2) . ?
C16B S3B 1.774(16) . ?
C17B C18B 1.365(18) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
S3B S4B 2.012(13) . ?
S4B C19B 1.807(16) . ?
C19B N4B 1.31(2) . ?
C19B C23B 1.38(2) . ?
N4B C20B 1.364(19) . ?
C20B C21B 1.345(18) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.388(18) . ?
C21B C24B 1.514(16) . ?
C22B C23B 1.385(19) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B O7B 1.253(15) . ?
C24B O8B 1.289(16) . ?
O7B Mn2 2.25(3) 2_646 ?
O8B Mn1 2.28(2) 2_646 ?
O14 C61 1.239(12) . ?
C61 N11 1.290(12) . ?
C61 H61 0.9500 . ?
N11 C62 1.413(13) . ?
N11 C63 1.426(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O16 C67 1.256(12) . ?
C67 N13 1.257(12) . ?
C67 H67 0.9500 . ?
N13 C68 1.389(13) . ?
N13 C69 1.478(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O17 C73 1.230(12) . ?
C73 N15 1.303(12) . ?
C73 H73 0.9500 . ?
N15 C74 1.403(12) . ?
N15 C75 1.483(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O19 C70 1.283(16) . ?
C70 N14 1.298(15) . ?
C70 H70 0.9500 . ?
N14 C71 1.421(15) . ?
N14 C72 1.450(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O15 C64 1.273(16) . ?
C64 N12 1.234(13) . ?
C64 H64 0.9500 . ?
N12 C65 1.361(13) . ?
N12 C66 1.538(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

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 C1 O2 121.9(6) . . ?
O1 C1 C2 119.0(6) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 Mn1 59.5(3) . . ?
O2 C1 Mn1 62.4(3) . . ?
C2 C1 Mn1 176.5(5) . . ?
C3 C2 C6 117.8(6) . . ?
C3 C2 C1 123.0(6) . . ?
C6 C2 C1 119.1(5) . . ?
N1 C3 C2 122.0(7) . . ?
N1 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
N1 C4 C5 125.0(7) . . ?
N1 C4 S1 121.5(5) . . ?
C5 C4 S1 113.1(6) . . ?
C6 C5 C4 117.3(7) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C5 C6 C2 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C2 C6 H6 119.6 . . ?
C11 C7 N2 123.1(6) . . ?
C11 C7 S2 113.4(5) . . ?
N2 C7 S2 123.4(5) . . ?
N2 C8 C9 120.0(6) . . ?
N2 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 116.2(6) . . ?
C10 C9 C12 122.9(6) . . ?
C8 C9 C12 120.9(6) . . ?
C11 C10 C9 125.6(6) . . ?
C11 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
C7 C11 C10 117.7(6) . . ?
C7 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
O3 C12 O4 125.2(6) . . ?
O3 C12 C9 116.4(5) . . ?
O4 C12 C9 118.3(6) . . ?
O10 C25 O9 120.2(6) . . ?
O10 C25 C26 119.3(6) . . ?
O9 C25 C26 120.5(6) . . ?
O10 C25 Mn3 59.1(3) . . ?
O9 C25 Mn3 61.2(3) . . ?
C26 C25 Mn3 175.5(5) . . ?
C27 C26 C30 117.7(6) . . ?
C27 C26 C25 120.6(6) . . ?
C30 C26 C25 121.6(6) . . ?
N5 C27 C26 124.8(6) . . ?
N5 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
N5 C28 C29 124.3(6) . . ?
N5 C28 S5 109.9(5) . . ?
C29 C28 S5 125.7(5) . . ?
C30 C29 C28 117.3(6) . . ?
C30 C29 H29 121.4 . . ?
C28 C29 H29 121.4 . . ?
C29 C30 C26 119.4(6) . . ?
C29 C30 H30 120.3 . . ?
C26 C30 H30 120.3 . . ?
C35 C31 N6 125.1(6) . . ?
C35 C31 S6 125.5(5) . . ?
N6 C31 S6 109.3(5) . . ?
N6 C32 C33 124.8(5) . . ?
N6 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
C32 C33 C34 117.5(6) . . ?
C32 C33 C36 121.2(5) . . ?
C34 C33 C36 121.3(6) . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C31 C35 C34 118.5(6) . . ?
C31 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
O12 C36 O11 128.7(6) . . ?
O12 C36 C33 116.0(5) . . ?
O11 C36 C33 115.3(6) . . ?
N7 C37 C38 124.7(9) . . ?
N7 C37 H37 117.7 . . ?
C38 C37 H37 117.7 . . ?
C37 C38 C40 115.1(9) . . ?
C37 C38 C39 121.0(10) . . ?
C40 C38 C39 123.9(10) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C38 120.4(10) . . ?
C41 C40 H40 119.8 . . ?
C38 C40 H40 119.8 . . ?
C40 C41 C42 120.4(9) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N7 C42 C41 118.5(8) . . ?
N7 C42 C43 118.7(7) . . ?
C41 C42 C43 122.8(8) . . ?
N8 C43 C44 121.5(8) . . ?
N8 C43 C42 113.8(6) . . ?
C44 C43 C42 124.6(8) . . ?
C43 C44 C45 118.5(9) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C46 C45 C44 120.2(9) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C48 117.5(9) . . ?
C45 C46 C47 122.7(10) . . ?
C48 C46 C47 119.8(11) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 C46 125.5(9) . . ?
N8 C48 H48 117.2 . . ?
C46 C48 H48 117.2 . . ?
N9 C49 C50 121.3(10) . . ?
N9 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C52 C50 C49 115.2(9) . . ?
C52 C50 C51 123.9(11) . . ?
C49 C50 C51 120.9(12) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C50 123.6(10) . . ?
C53 C52 H52 118.2 . . ?
C50 C52 H52 118.2 . . ?
C52 C53 C54 120.0(11) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N9 C54 C53 118.4(9) . . ?
N9 C54 C55 116.7(6) . . ?
C53 C54 C55 124.9(9) . . ?
N10 C55 C56 119.8(8) . . ?
N10 C55 C54 115.6(7) . . ?
C56 C55 C54 124.5(8) . . ?
C57 C56 C55 119.1(9) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C58 C57 C56 121.9(9) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C60 116.0(10) . . ?
C57 C58 C59 122.3(9) . . ?
C60 C58 C59 121.7(10) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N10 C60 C58 124.2(9) . . ?
N10 C60 H60 117.9 . . ?
C58 C60 H60 117.9 . . ?
C4 N1 C3 117.1(6) . . ?
C8 N2 C7 117.3(6) . . ?
C28 N5 C27 116.2(6) . . ?
C32 N6 C31 114.1(5) . . ?
C37 N7 C42 120.9(8) . . ?
C37 N7 Mn1 124.0(6) . . ?
C42 N7 Mn1 114.7(5) . . ?
C43 N8 C48 116.6(7) . . ?
C43 N8 Mn1 119.1(5) . . ?
C48 N8 Mn1 124.1(6) . . ?
C49 N9 C54 121.3(7) . . ?
C49 N9 Mn3 122.3(6) . . ?
C54 N9 Mn3 116.3(5) . . ?
C55 N10 C60 118.9(7) . . ?
C55 N10 Mn3 117.6(5) . . ?
C60 N10 Mn3 123.4(5) . . ?
C1 O1 Mn1 92.2(4) . . ?
C1 O2 Mn2 136.5(4) . . ?
C1 O2 Mn1 88.1(3) . . ?
Mn2 O2 Mn1 103.69(17) . . ?
C12 O3 Mn1 123.0(4) . 1_454 ?
C12 O4 Mn2 146.7(5) . 1_454 ?
C25 O9 Mn2 136.3(4) . . ?
C25 O9 Mn3 89.8(4) . . ?
Mn2 O9 Mn3 105.41(17) . . ?
C25 O10 Mn3 92.0(4) . . ?
C36 O11 Mn2 143.5(5) . 1_656 ?
C36 O12 Mn3 122.6(4) . 1_656 ?
C4 S1 S2 106.6(3) . . ?
C7 S2 S1 105.9(3) . . ?
C28 S5 S6 105.8(2) . . ?
C31 S6 S5 104.2(2) . . ?
O8A Mn1 O3 92.7(10) 2_656 1_656 ?
O8A Mn1 N8 104.4(6) 2_656 . ?
O3 Mn1 N8 96.5(2) 1_656 . ?
O8A Mn1 O1 157.4(5) 2_656 . ?
O3 Mn1 O1 91.8(2) 1_656 . ?
N8 Mn1 O1 97.07(19) . . ?
O8A Mn1 N7 90.1(10) 2_656 . ?
O3 Mn1 N7 169.4(2) 1_656 . ?
N8 Mn1 N7 72.9(2) . . ?
O1 Mn1 N7 89.6(2) . . ?
O8A Mn1 O8B 6.0(13) 2_656 2_656 ?
O3 Mn1 O8B 89.0(15) 1_656 2_656 ?
N8 Mn1 O8B 100.1(9) . 2_656 ?
O1 Mn1 O8B 162.6(8) . 2_656 ?
N7 Mn1 O8B 92.8(16) . 2_656 ?
O8A Mn1 O2 99.6(5) 2_656 . ?
O3 Mn1 O2 103.51(19) 1_656 . ?
N8 Mn1 O2 147.80(19) . . ?
O1 Mn1 O2 57.81(15) . . ?
N7 Mn1 O2 86.10(19) . . ?
O8B Mn1 O2 105.2(7) 2_656 . ?
O8A Mn1 C1 129.1(5) 2_656 . ?
O3 Mn1 C1 99.2(2) 1_656 . ?
N8 Mn1 C1 122.8(2) . . ?
O1 Mn1 C1 28.35(17) . . ?
N7 Mn1 C1 87.0(2) . . ?
O8B Mn1 C1 134.6(8) 2_656 . ?
O2 Mn1 C1 29.47(16) . . ?
O5B Mn2 O7A 171.8(18) . 2_656 ?
O5B Mn2 O11 95.3(14) . 1_454 ?
O7A Mn2 O11 88.7(6) 2_656 1_454 ?
O5B Mn2 O4 86.7(14) . 1_656 ?
O7A Mn2 O4 89.3(6) 2_656 1_656 ?
O11 Mn2 O4 177.9(2) 1_454 1_656 ?
O5B Mn2 O9 88.3(15) . . ?
O7A Mn2 O9 84.4(5) 2_656 . ?
O11 Mn2 O9 92.60(17) 1_454 . ?
O4 Mn2 O9 87.78(17) 1_656 . ?
O5B Mn2 O2 92.4(15) . . ?
O7A Mn2 O2 95.0(5) 2_656 . ?
O11 Mn2 O2 86.52(17) 1_454 . ?
O4 Mn2 O2 93.08(17) 1_656 . ?
O9 Mn2 O2 178.97(19) . . ?
O5B Mn2 O5A 7(3) . . ?
O7A Mn2 O5A 177.8(8) 2_656 . ?
O11 Mn2 O5A 91.0(6) 1_454 . ?
O4 Mn2 O5A 91.0(6) 1_656 . ?
O9 Mn2 O5A 93.4(7) . . ?
O2 Mn2 O5A 87.1(7) . . ?
O5B Mn2 O7B 178.7(16) . 2_656 ?
O7A Mn2 O7B 9.3(13) 2_656 2_656 ?
O11 Mn2 O7B 84.8(9) 1_454 2_656 ?
O4 Mn2 O7B 93.1(9) 1_656 2_656 ?
O9 Mn2 O7B 93.0(9) . 2_656 ?
O2 Mn2 O7B 86.3(9) . 2_656 ?
O5A Mn2 O7B 172.5(12) . 2_656 ?
O6A Mn3 O12 97.9(3) . 1_454 ?
O6A Mn3 O6B 11.7(5) . . ?
O12 Mn3 O6B 86.4(5) 1_454 . ?
O6A Mn3 N9 101.8(3) . . ?
O12 Mn3 N9 96.4(2) 1_454 . ?
O6B Mn3 N9 104.9(6) . . ?
O6A Mn3 N10 87.4(3) . . ?
O12 Mn3 N10 169.6(2) 1_454 . ?
O6B Mn3 N10 99.1(5) . . ?
N9 Mn3 N10 73.7(2) . . ?
O6A Mn3 O10 156.1(3) . . ?
O12 Mn3 O10 90.1(2) 1_454 . ?
O6B Mn3 O10 155.5(6) . . ?
N9 Mn3 O10 99.57(19) . . ?
N10 Mn3 O10 88.6(2) . . ?
O6A Mn3 O9 98.3(3) . . ?
O12 Mn3 O9 101.71(17) 1_454 . ?
O6B Mn3 O9 99.1(6) . . ?
N9 Mn3 O9 150.7(2) . . ?
N10 Mn3 O9 86.31(19) . . ?
O10 Mn3 O9 57.93(15) . . ?
O6A Mn3 C25 127.2(3) . . ?
O12 Mn3 C25 97.8(2) 1_454 . ?
O6B Mn3 C25 127.9(6) . . ?
N9 Mn3 C25 125.9(2) . . ?
N10 Mn3 C25 85.9(2) . . ?
O10 Mn3 C25 28.95(18) . . ?
O9 Mn3 C25 29.02(17) . . ?
C13A O5A Mn2 131.9(10) . . ?
C13A O6A Mn3 135.3(8) . . ?
O5A C13A O6A 125.5(13) . . ?
O5A C13A C14A 120.0(11) . . ?
O6A C13A C14A 113.8(10) . . ?
C15A C14A C18A 117.6(10) . . ?
C15A C14A C13A 122.1(10) . . ?
C18A C14A C13A 120.2(9) . . ?
N3A C15A C14A 123.6(12) . . ?
N3A C15A H15A 118.2 . . ?
C14A C15A H15A 118.2 . . ?
C15A N3A C16A 117.7(11) . . ?
N3A C16A C17A 123.3(10) . . ?
N3A C16A S3A 110.0(11) . . ?
C17A C16A S3A 126.6(9) . . ?
C18A C17A C16A 118.5(11) . . ?
C18A C17A H17A 120.8 . . ?
C16A C17A H17A 120.8 . . ?
C17A C18A C14A 119.1(11) . . ?
C17A C18A H18A 120.4 . . ?
C14A C18A H18A 120.4 . . ?
C16A S3A S4A 104.0(5) . . ?
C19A S4A S3A 103.9(5) . . ?
N4A C19A C23A 123.8(11) . . ?
N4A C19A S4A 112.2(10) . . ?
C23A C19A S4A 123.9(10) . . ?
C19A N4A C20A 117.9(11) . . ?
C21A C20A N4A 123.1(12) . . ?
C21A C20A H20A 118.5 . . ?
N4A C20A H20A 118.5 . . ?
C20A C21A C22A 118.1(11) . . ?
C20A C21A C24A 122.2(11) . . ?
C22A C21A C24A 119.5(10) . . ?
C23A C22A C21A 120.4(12) . . ?
C23A C22A H22A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C19A C23A C22A 116.5(12) . . ?
C19A C23A H23A 121.8 . . ?
C22A C23A H23A 121.8 . . ?
O7A C24A O8A 127.8(12) . . ?
O7A C24A C21A 120.2(12) . . ?
O8A C24A C21A 112.0(11) . . ?
C24A O7A Mn2 128.6(14) . 2_646 ?
C24A O8A Mn1 137.2(11) . 2_646 ?
C13B O5B Mn2 135(3) . . ?
C13B O6B Mn3 128(2) . . ?
O5B C13B O6B 120(2) . . ?
O5B C13B C14B 118.6(19) . . ?
O6B C13B C14B 118.7(19) . . ?
C18B C14B C15B 115.2(15) . . ?
C18B C14B C13B 121.5(15) . . ?
C15B C14B C13B 123.1(15) . . ?
N3B C15B C14B 125.4(18) . . ?
N3B C15B H15B 117.3 . . ?
C14B C15B H15B 117.3 . . ?
C16B N3B C15B 117.4(18) . . ?
N3B C16B C17B 121.5(16) . . ?
N3B C16B S3B 110.0(16) . . ?
C17B C16B S3B 128.4(17) . . ?
C16B C17B C18B 120(2) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C14B 119.7(18) . . ?
C17B C18B H18B 120.1 . . ?
C14B C18B H18B 120.1 . . ?
C16B S3B S4B 103.5(10) . . ?
C19B S4B S3B 103.6(13) . . ?
N4B C19B C23B 126.9(17) . . ?
N4B C19B S4B 113(2) . . ?
C23B C19B S4B 120.4(18) . . ?
C19B N4B C20B 117.1(19) . . ?
C21B C20B N4B 121.7(19) . . ?
C21B C20B H20B 119.2 . . ?
N4B C20B H20B 119.2 . . ?
C20B C21B C22B 118.4(16) . . ?
C20B C21B C24B 120.4(18) . . ?
C22B C21B C24B 120.5(16) . . ?
C23B C22B C21B 122(2) . . ?
C23B C22B H22B 119.0 . . ?
C21B C22B H22B 119.0 . . ?
C19B C23B C22B 112.9(19) . . ?
C19B C23B H23B 123.6 . . ?
C22B C23B H23B 123.6 . . ?
O7B C24B O8B 125.1(19) . . ?
O7B C24B C21B 122.4(18) . . ?
O8B C24B C21B 112.4(16) . . ?
C24B O7B Mn2 136(3) . 2_646 ?
C24B O8B Mn1 120.4(18) . 2_646 ?
O14 C61 N11 128.8(14) . . ?
O14 C61 H61 115.6 . . ?
N11 C61 H61 115.6 . . ?
C61 N11 C62 119.8(12) . . ?
C61 N11 C63 123.1(12) . . ?
C62 N11 C63 117.1(12) . . ?
N11 C62 H62A 109.5 . . ?
N11 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N11 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N11 C63 H63A 109.5 . . ?
N11 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N11 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O16 C67 N13 130.9(16) . . ?
O16 C67 H67 114.6 . . ?
N13 C67 H67 114.6 . . ?
C67 N13 C68 129.3(14) . . ?
C67 N13 C69 117.8(13) . . ?
C68 N13 C69 112.3(12) . . ?
N13 C68 H68A 109.5 . . ?
N13 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N13 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N13 C69 H69A 109.5 . . ?
N13 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N13 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O17 C73 N15 124.0(15) . . ?
O17 C73 H73 118.0 . . ?
N15 C73 H73 118.0 . . ?
C73 N15 C74 122.4(12) . . ?
C73 N15 C75 121.9(11) . . ?
C74 N15 C75 115.2(11) . . ?
N15 C74 H74A 109.5 . . ?
N15 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N15 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N15 C75 H75A 109.5 . . ?
N15 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N15 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O19 C70 N14 113(2) . . ?
O19 C70 H70 123.7 . . ?
N14 C70 H70 123.7 . . ?
C70 N14 C71 119.4(16) . . ?
C70 N14 C72 127.8(17) . . ?
C71 N14 C72 110.5(16) . . ?
N14 C71 H71A 109.5 . . ?
N14 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N14 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N14 C72 H72A 109.5 . . ?
N14 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N14 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N12 C64 O15 118.0(19) . . ?
N12 C64 H64 121.0 . . ?
O15 C64 H64 121.0 . . ?
C64 N12 C65 131.7(16) . . ?
C64 N12 C66 113.6(15) . . ?
C65 N12 C66 112.8(13) . . ?
N12 C65 H65A 109.5 . . ?
N12 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N12 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N12 C66 H66A 109.5 . . ?
N12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_ch14268
_database_code_depnum_ccdc_archive 'CCDC 1037971'
_audit_update_record             
;
2015-02-08 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Compound 3'
_chemical_name_common            ch14268
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H44 Mn3 N12 O17 S8'
_chemical_formula_sum            'C72 H44 Mn3 N12 O17 S8'
_chemical_formula_weight         1770.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.1946(7)
_cell_length_b                   12.5819(9)
_cell_length_c                   14.6838(9)
_cell_angle_alpha                72.430(4)
_cell_angle_beta                 69.157(4)
_cell_angle_gamma                62.887(4)
_cell_volume                     1847.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale brown'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             899
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14346
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.22
_reflns_number_total             6414
_reflns_number_gt                3926
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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.
DFIX     0.820   0.020 H8A O8
;

_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)+(0.1083P)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         6414
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 1.14975(8) -0.00747(8) 0.16060(6) 0.0302(3) Uani 1 1 d . . .
Mn2 Mn 1.0000 0.0000 0.0000 0.0266(3) Uani 1 2 d S . .
C1 C 1.0803(5) 0.2013(5) 0.0337(4) 0.0322(14) Uani 1 1 d . . .
C2 C 1.0315(5) 0.3110(5) -0.0380(4) 0.0306(14) Uani 1 1 d . . .
C3 C 1.0996(6) 0.3850(6) -0.0848(4) 0.0412(16) Uani 1 1 d . . .
H3 H 1.1738 0.3666 -0.0655 0.049 Uiso 1 1 calc R . .
C4 C 0.9605(5) 0.5047(5) -0.1790(4) 0.0314(14) Uani 1 1 d . . .
C5 C 0.8823(5) 0.4419(5) -0.1333(4) 0.0337(14) Uani 1 1 d . . .
H5 H 0.8048 0.4667 -0.1500 0.040 Uiso 1 1 calc R . .
C6 C 0.9201(5) 0.3420(5) -0.0625(4) 0.0323(14) Uani 1 1 d . . .
H6 H 0.8699 0.2950 -0.0308 0.039 Uiso 1 1 calc R . .
C7 C 0.6472(5) 0.7147(5) -0.2207(4) 0.0330(14) Uani 1 1 d . . .
C8 C 0.6538(5) 0.7476(5) -0.1426(4) 0.0351(15) Uani 1 1 d . . .
H8 H 0.7333 0.7351 -0.1351 0.042 Uiso 1 1 calc R . .
C9 C 0.5415(5) 0.7993(5) -0.0756(4) 0.0388(15) Uani 1 1 d . . .
H9 H 0.5423 0.8219 -0.0197 0.047 Uiso 1 1 calc R . .
C10 C 0.4270(5) 0.8185(5) -0.0895(4) 0.0307(14) Uani 1 1 d . . .
C11 C 0.4320(6) 0.7845(6) -0.1722(4) 0.0416(16) Uani 1 1 d . . .
H11 H 0.3536 0.7995 -0.1832 0.050 Uiso 1 1 calc R . .
C12 C 0.3030(6) 0.8750(6) -0.0174(5) 0.0389(16) Uani 1 1 d . . .
C13 C 1.0139(7) -0.1598(6) 0.2209(4) 0.0434(17) Uani 1 1 d . . .
C14 C 0.9406(6) -0.2347(6) 0.2868(4) 0.0350(15) Uani 1 1 d . . .
C15 C 0.9895(6) -0.3324(6) 0.3566(4) 0.0385(15) Uani 1 1 d . . .
H15 H 1.0734 -0.3550 0.3608 0.046 Uiso 1 1 calc R . .
C16 C 0.7996(6) -0.3606(6) 0.4084(4) 0.0384(15) Uani 1 1 d . . .
C17 C 0.7491(6) -0.2702(6) 0.3435(5) 0.0422(16) Uani 1 1 d . . .
H17 H 0.6654 -0.2496 0.3397 0.051 Uiso 1 1 calc R . .
C18 C 0.8192(7) -0.2072(6) 0.2823(5) 0.0509(18) Uani 1 1 d . . .
H18 H 0.7840 -0.1416 0.2343 0.061 Uiso 1 1 calc R . .
C19 C 0.5428(6) -0.3997(6) 0.3646(5) 0.0463(18) Uani 1 1 d . . .
C20 C 0.4185(6) -0.3768(6) 0.2668(5) 0.0449(17) Uani 1 1 d . . .
H20 H 0.3370 -0.3448 0.2544 0.054 Uiso 1 1 calc R . .
C21 C 0.5225(5) -0.4441(6) 0.2016(4) 0.0364(15) Uani 1 1 d . . .
C22 C 0.6407(6) -0.4889(6) 0.2188(5) 0.0479(18) Uani 1 1 d . . .
H22 H 0.7141 -0.5345 0.1741 0.057 Uiso 1 1 calc R . .
C23 C 0.6527(6) -0.4676(7) 0.3014(5) 0.0545(19) Uani 1 1 d . . .
H23 H 0.7336 -0.4984 0.3144 0.065 Uiso 1 1 calc R . .
C24 C 0.5102(6) -0.4669(6) 0.1159(5) 0.0429(17) Uani 1 1 d . . .
C25 C 0.8699(6) 0.1421(6) 0.2894(5) 0.0483(18) Uani 1 1 d . . .
H25 H 0.8414 0.1390 0.2383 0.058 Uiso 1 1 calc R . .
C26 C 0.7796(7) 0.1982(6) 0.3670(5) 0.059(2) Uani 1 1 d . . .
H26 H 0.6915 0.2318 0.3695 0.071 Uiso 1 1 calc R . .
C27 C 0.8198(7) 0.2042(6) 0.4403(5) 0.062(2) Uani 1 1 d . . .
H27 H 0.7593 0.2426 0.4945 0.075 Uiso 1 1 calc R . .
C28 C 0.9509(8) 0.1536(6) 0.4357(4) 0.051(2) Uani 1 1 d . . .
C29 C 1.0353(6) 0.0972(5) 0.3529(4) 0.0373(16) Uani 1 1 d . . .
C30 C 1.1710(6) 0.0458(5) 0.3425(4) 0.0382(16) Uani 1 1 d . . .
C31 C 1.2205(8) 0.0530(7) 0.4127(5) 0.057(2) Uani 1 1 d . . .
C32 C 1.1300(9) 0.1100(7) 0.4968(5) 0.065(2) Uani 1 1 d . . .
H32 H 1.1606 0.1151 0.5458 0.078 Uiso 1 1 calc R . .
C33 C 1.0025(9) 0.1563(7) 0.5071(5) 0.067(3) Uani 1 1 d . . .
H33 H 0.9461 0.1917 0.5638 0.080 Uiso 1 1 calc R . .
C34 C 1.3511(9) 0.0051(8) 0.3979(6) 0.071(2) Uani 1 1 d . . .
H34 H 1.3864 0.0091 0.4443 0.085 Uiso 1 1 calc R . .
C35 C 1.4283(8) -0.0468(7) 0.3186(6) 0.067(2) Uani 1 1 d . . .
H35 H 1.5182 -0.0787 0.3080 0.081 Uiso 1 1 calc R . .
C36 C 1.3743(6) -0.0536(6) 0.2508(5) 0.0528(18) Uani 1 1 d . . .
H36 H 1.4295 -0.0918 0.1952 0.063 Uiso 1 1 calc R . .
N1 N 1.0665(4) 0.4794(4) -0.1544(3) 0.0373(13) Uani 1 1 d . . .
N2 N 0.5394(5) 0.7320(5) -0.2379(3) 0.0407(13) Uani 1 1 d . . .
N3 N 0.9193(5) -0.3966(5) 0.4192(4) 0.0504(15) Uani 1 1 d . . .
N4 N 0.4269(5) -0.3539(5) 0.3483(4) 0.0542(16) Uani 1 1 d . . .
N5 N 0.9946(5) 0.0920(4) 0.2815(3) 0.0369(13) Uani 1 1 d . . .
N6 N 1.2495(5) -0.0085(5) 0.2621(3) 0.0376(12) Uani 1 1 d . . .
O1 O 1.1673(4) 0.1843(4) 0.0687(3) 0.0425(11) Uani 1 1 d . . .
O2 O 1.0307(3) 0.1215(3) 0.0589(3) 0.0310(9) Uani 1 1 d . . .
O3 O 0.3090(4) 0.9043(4) 0.0553(3) 0.0448(11) Uani 1 1 d . . .
O4 O 0.2026(4) 0.8890(4) -0.0337(3) 0.0503(12) Uani 1 1 d . . .
O5 O 1.1102(4) -0.1684(4) 0.2406(3) 0.0509(13) Uani 1 1 d . . .
O6 O 0.9698(5) -0.0865(4) 0.1507(3) 0.0601(14) Uani 1 1 d . . .
O7 O 0.6098(4) -0.5252(5) 0.0561(3) 0.0618(14) Uani 1 1 d . . .
O8 O 0.3997(4) -0.4266(5) 0.1017(3) 0.0533(13) Uani 1 1 d D . .
S1 S 0.93402(14) 0.63069(14) -0.27686(11) 0.0393(4) Uani 1 1 d . . .
S2 S 0.78306(14) 0.64128(15) -0.31339(10) 0.0392(4) Uani 1 1 d . . .
S3 S 0.71737(17) -0.45414(18) 0.49071(12) 0.0538(5) Uani 1 1 d . . .
S4 S 0.53758(17) -0.36256(19) 0.47373(13) 0.0569(5) Uani 1 1 d . . .
O10 O 1.639(3) -0.148(5) 0.106(3) 0.23(2) Uani 0.25 1 d P . .
O9 O 1.487(2) 0.139(2) 0.4418(18) 0.096(8) Uani 0.25 1 d P . .
H8A H 0.401(10) -0.455(9) 0.057(5) 0.144 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.081(4) 1_645 ?
Mn1 O5 2.182(4) . ?
Mn1 O2 2.215(4) . ?
Mn1 N6 2.228(5) . ?
Mn1 N5 2.256(4) . ?
Mn1 O1 2.447(4) . ?
Mn2 O6 2.133(4) 2_755 ?
Mn2 O6 2.133(4) . ?
Mn2 O4 2.168(4) 1_645 ?
Mn2 O4 2.168(4) 2_665 ?
Mn2 O2 2.184(4) . ?
Mn2 O2 2.184(4) 2_755 ?
C1 O1 1.245(7) . ?
C1 O2 1.297(6) . ?
C1 C2 1.479(8) . ?
C2 C6 1.381(8) . ?
C2 C3 1.394(7) . ?
C3 N1 1.320(7) . ?
C4 N1 1.338(7) . ?
C4 C5 1.376(7) . ?
C4 S1 1.781(6) . ?
C5 C6 1.377(8) . ?
C7 N2 1.335(7) . ?
C7 C8 1.370(8) . ?
C7 S2 1.791(5) . ?
C8 C9 1.372(7) . ?
C9 C10 1.384(8) . ?
C10 C11 1.378(8) . ?
C10 C12 1.499(7) . ?
C11 N2 1.334(7) . ?
C12 O4 1.254(7) . ?
C12 O3 1.264(7) . ?
C13 O6 1.253(8) . ?
C13 O5 1.258(8) . ?
C13 C14 1.492(8) . ?
C14 C18 1.380(8) . ?
C14 C15 1.387(8) . ?
C15 N3 1.361(7) . ?
C16 C17 1.306(8) . ?
C16 N3 1.371(8) . ?
C16 S3 1.790(6) . ?
C17 C18 1.344(8) . ?
C19 N4 1.342(8) . ?
C19 C23 1.392(8) . ?
C19 S4 1.773(7) . ?
C20 N4 1.359(8) . ?
C20 C21 1.375(8) . ?
C21 C22 1.375(9) . ?
C21 C24 1.443(9) . ?
C22 C23 1.387(9) . ?
C24 O7 1.265(7) . ?
C24 O8 1.276(8) . ?
C25 N5 1.329(8) . ?
C25 C26 1.376(9) . ?
C26 C27 1.364(11) . ?
C27 C28 1.409(10) . ?
C28 C33 1.417(10) . ?
C28 C29 1.416(8) . ?
C29 N5 1.338(7) . ?
C29 C30 1.443(9) . ?
C30 N6 1.366(7) . ?
C30 C31 1.408(9) . ?
C31 C34 1.381(11) . ?
C31 C32 1.450(10) . ?
C32 C33 1.357(11) . ?
C34 C35 1.336(11) . ?
C35 C36 1.415(10) . ?
C36 N6 1.325(8) . ?
O3 Mn1 2.081(4) 1_465 ?
O4 Mn2 2.168(4) 1_465 ?
S1 S2 2.032(2) . ?
S3 S4 2.027(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O5 95.39(16) 1_645 . ?
O3 Mn1 O2 97.86(16) 1_645 . ?
O5 Mn1 O2 117.33(17) . . ?
O3 Mn1 N6 98.53(18) 1_645 . ?
O5 Mn1 N6 96.98(18) . . ?
O2 Mn1 N6 140.11(16) . . ?
O3 Mn1 N5 172.61(18) 1_645 . ?
O5 Mn1 N5 87.67(16) . . ?
O2 Mn1 N5 86.65(16) . . ?
N6 Mn1 N5 74.38(18) . . ?
O3 Mn1 O1 88.58(15) 1_645 . ?
O5 Mn1 O1 172.96(17) . . ?
O2 Mn1 O1 56.20(13) . . ?
N6 Mn1 O1 88.15(16) . . ?
N5 Mn1 O1 89.09(15) . . ?
O6 Mn2 O6 180.0 2_755 . ?
O6 Mn2 O4 87.09(18) 2_755 1_645 ?
O6 Mn2 O4 92.91(18) . 1_645 ?
O6 Mn2 O4 92.91(18) 2_755 2_665 ?
O6 Mn2 O4 87.09(18) . 2_665 ?
O4 Mn2 O4 180.0 1_645 2_665 ?
O6 Mn2 O2 97.27(16) 2_755 . ?
O6 Mn2 O2 82.73(16) . . ?
O4 Mn2 O2 90.64(15) 1_645 . ?
O4 Mn2 O2 89.36(15) 2_665 . ?
O6 Mn2 O2 82.73(16) 2_755 2_755 ?
O6 Mn2 O2 97.27(16) . 2_755 ?
O4 Mn2 O2 89.36(15) 1_645 2_755 ?
O4 Mn2 O2 90.64(15) 2_665 2_755 ?
O2 Mn2 O2 180.00 . 2_755 ?
O1 C1 O2 120.3(5) . . ?
O1 C1 C2 121.7(5) . . ?
O2 C1 C2 118.0(5) . . ?
C6 C2 C3 118.0(6) . . ?
C6 C2 C1 121.9(5) . . ?
C3 C2 C1 120.1(5) . . ?
N1 C3 C2 123.4(6) . . ?
N1 C4 C5 124.0(5) . . ?
N1 C4 S1 110.9(4) . . ?
C5 C4 S1 125.1(5) . . ?
C4 C5 C6 117.9(6) . . ?
C5 C6 C2 119.4(5) . . ?
N2 C7 C8 124.9(5) . . ?
N2 C7 S2 110.8(4) . . ?
C8 C7 S2 124.3(5) . . ?
C7 C8 C9 117.6(6) . . ?
C8 C9 C10 119.9(6) . . ?
C11 C10 C9 117.3(5) . . ?
C11 C10 C12 121.8(5) . . ?
C9 C10 C12 120.9(5) . . ?
N2 C11 C10 124.5(6) . . ?
O4 C12 O3 125.5(5) . . ?
O4 C12 C10 117.8(6) . . ?
O3 C12 C10 116.7(6) . . ?
O6 C13 O5 124.0(6) . . ?
O6 C13 C14 116.2(7) . . ?
O5 C13 C14 119.7(6) . . ?
C18 C14 C15 117.2(5) . . ?
C18 C14 C13 121.0(6) . . ?
C15 C14 C13 121.8(6) . . ?
N3 C15 C14 121.2(6) . . ?
C17 C16 N3 125.0(6) . . ?
C17 C16 S3 121.9(5) . . ?
N3 C16 S3 113.1(5) . . ?
C16 C17 C18 117.9(6) . . ?
C17 C18 C14 122.2(6) . . ?
N4 C19 C23 122.7(7) . . ?
N4 C19 S4 112.1(5) . . ?
C23 C19 S4 125.2(6) . . ?
N4 C20 C21 123.0(6) . . ?
C22 C21 C20 118.5(6) . . ?
C22 C21 C24 119.9(6) . . ?
C20 C21 C24 121.6(6) . . ?
C21 C22 C23 120.0(6) . . ?
C22 C23 C19 118.1(7) . . ?
O7 C24 O8 121.9(7) . . ?
O7 C24 C21 118.8(6) . . ?
O8 C24 C21 119.3(6) . . ?
N5 C25 C26 124.1(7) . . ?
C27 C26 C25 118.3(7) . . ?
C26 C27 C28 120.2(6) . . ?
C27 C28 C33 124.6(7) . . ?
C27 C28 C29 116.7(7) . . ?
C33 C28 C29 118.7(7) . . ?
N5 C29 C28 122.5(6) . . ?
N5 C29 C30 118.0(5) . . ?
C28 C29 C30 119.5(6) . . ?
N6 C30 C31 121.2(6) . . ?
N6 C30 C29 117.9(5) . . ?
C31 C30 C29 120.9(6) . . ?
C34 C31 C30 118.5(7) . . ?
C34 C31 C32 124.1(8) . . ?
C30 C31 C32 117.5(7) . . ?
C33 C32 C31 121.4(7) . . ?
C32 C33 C28 122.0(7) . . ?
C35 C34 C31 120.5(8) . . ?
C34 C35 C36 119.1(7) . . ?
N6 C36 C35 122.3(7) . . ?
C3 N1 C4 117.1(5) . . ?
C11 N2 C7 115.8(5) . . ?
C15 N3 C16 116.5(6) . . ?
C19 N4 C20 117.7(6) . . ?
C25 N5 C29 118.2(5) . . ?
C25 N5 Mn1 127.0(4) . . ?
C29 N5 Mn1 114.8(4) . . ?
C36 N6 C30 118.4(6) . . ?
C36 N6 Mn1 126.8(5) . . ?
C30 N6 Mn1 114.8(4) . . ?
C1 O1 Mn1 87.1(3) . . ?
C1 O2 Mn2 143.0(3) . . ?
C1 O2 Mn1 96.4(3) . . ?
Mn2 O2 Mn1 101.94(15) . . ?
C12 O3 Mn1 123.7(4) . 1_465 ?
C12 O4 Mn2 140.4(4) . 1_465 ?
C13 O5 Mn1 107.9(4) . . ?
C13 O6 Mn2 149.7(4) . . ?
C4 S1 S2 104.6(2) . . ?
C7 S2 S1 104.3(2) . . ?
C16 S3 S4 103.5(2) . . ?
C19 S4 S3 105.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.22
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.156
####################################################################### 
# 
# 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_a15483
_database_code_depnum_ccdc_archive 'CCDC 1037973'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Compound 4'
_chemical_name_common            a15483
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H162 Mn6 N26 O52 S12'
_chemical_formula_sum            'C114 H162 Mn6 N26 O52 S12'
_chemical_formula_weight         3443.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.498(14)
_cell_length_b                   15.220(16)
_cell_length_c                   20.51(2)
_cell_angle_alpha                90.775(13)
_cell_angle_beta                 97.172(18)
_cell_angle_gamma                111.158(13)
_cell_volume                     3891(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale brown'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1786
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26220
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_sigmaI/netI    0.3623
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         25.03
_reflns_number_total             13508
_reflns_number_gt                3665
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          SQUEEZE

_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)+(0.0250P)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         13508
_refine_ls_number_parameters     691
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.2078
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.12538(13) 0.40945(11) -0.16491(7) 0.0524(5) Uani 1 1 d D . .
Mn2 Mn 0.0000 0.5000 0.0000 0.0490(7) Uani 1 2 d S . .
Mn3 Mn 0.07359(13) 0.25600(11) 0.51075(7) 0.0482(5) Uani 1 1 d D . .
Mn4 Mn 0.0000 0.0000 0.5000 0.0422(7) Uani 1 2 d S . .
C1 C -0.2168(9) 0.2098(7) -0.0100(4) 0.049(3) Uani 1 1 d . . .
C2 C -0.1544(9) 0.1868(8) 0.0425(5) 0.079(4) Uani 1 1 d . . .
H2 H -0.0797 0.2222 0.0527 0.095 Uiso 1 1 calc R . .
C3 C -0.2032(9) 0.1131(8) 0.0780(5) 0.056(4) Uani 1 1 d . . .
H3 H -0.1641 0.0962 0.1142 0.068 Uiso 1 1 calc R . .
C4 C -0.3073(10) 0.0652(7) 0.0607(5) 0.048(3) Uani 1 1 d . . .
C5 C -0.3261(9) 0.1544(8) -0.0275(5) 0.057(3) Uani 1 1 d . . .
H5 H -0.3668 0.1675 -0.0647 0.069 Uiso 1 1 calc R . .
C6 C -0.1636(9) 0.2944(7) -0.0493(6) 0.062(4) Uani 1 1 d . . .
C7 C -0.1007(8) 0.1058(7) 0.3386(4) 0.042(3) Uani 1 1 d . . .
C8 C -0.1762(8) 0.1311(7) 0.2980(4) 0.042(3) Uani 1 1 d . . .
H8 H -0.1894 0.1859 0.3103 0.050 Uiso 1 1 calc R . .
C9 C -0.2313(8) 0.0796(7) 0.2413(4) 0.047(3) Uani 1 1 d . . .
H9 H -0.2811 0.0986 0.2139 0.056 Uiso 1 1 calc R . .
C10 C -0.2130(8) -0.0020(7) 0.2245(4) 0.041(3) Uani 1 1 d . . .
C11 C -0.0843(8) 0.0284(7) 0.3187(5) 0.048(3) Uani 1 1 d . . .
H11 H -0.0328 0.0106 0.3455 0.057 Uiso 1 1 calc R . .
C12 C -0.0431(9) 0.1576(8) 0.4002(5) 0.054(3) Uani 1 1 d . . .
C13 C 0.1783(10) 0.6142(8) -0.1418(6) 0.054(3) Uani 1 1 d . . .
C14 C 0.2523(10) 0.6159(7) -0.0880(6) 0.059(3) Uani 1 1 d . . .
H14 H 0.2319 0.5710 -0.0558 0.071 Uiso 1 1 calc R . .
C15 C 0.3592(10) 0.6846(9) -0.0804(6) 0.072(4) Uani 1 1 d . . .
H15 H 0.4090 0.6880 -0.0425 0.086 Uiso 1 1 calc R . .
C16 C 0.3879(9) 0.7459(8) -0.1298(6) 0.057(3) Uani 1 1 d . . .
C17 C 0.2215(11) 0.6819(9) -0.1903(6) 0.084(4) Uani 1 1 d . . .
H17 H 0.1744 0.6811 -0.2290 0.101 Uiso 1 1 calc R . .
C18 C 0.0688(10) 0.5454(8) -0.1534(7) 0.054(3) Uani 1 1 d . . .
C19 C 0.7551(8) 0.6151(8) -0.0828(6) 0.059(3) Uani 1 1 d . . .
C20 C 0.7014(8) 0.6388(7) -0.1358(5) 0.056(3) Uani 1 1 d . . .
H20 H 0.6977 0.6099 -0.1779 0.067 Uiso 1 1 calc R . .
C21 C 0.6510(8) 0.7043(8) -0.1308(5) 0.057(3) Uani 1 1 d . . .
H21 H 0.6163 0.7239 -0.1678 0.068 Uiso 1 1 calc R . .
C22 C 0.6569(8) 0.7381(7) -0.0656(7) 0.058(3) Uani 1 1 d . . .
C23 C 0.7588(9) 0.6571(8) -0.0176(6) 0.073(4) Uani 1 1 d . . .
H23 H 0.7945 0.6395 0.0200 0.088 Uiso 1 1 calc R . .
C24 C 0.8083(8) 0.5433(8) -0.0893(6) 0.049(3) Uani 1 1 d . . .
C25 C 0.3042(8) 0.1539(7) 0.6307(5) 0.040(3) Uani 1 1 d . . .
C26 C 0.3386(8) 0.0808(7) 0.6356(5) 0.052(3) Uani 1 1 d . . .
H26 H 0.3057 0.0265 0.6060 0.063 Uiso 1 1 calc R . .
C28 C 0.4719(8) 0.1649(8) 0.7260(5) 0.044(3) Uani 1 1 d . . .
N5 N 0.4381(7) 0.2367(6) 0.7226(4) 0.058(3) Uani 1 1 d . . .
C29 C 0.3579(8) 0.2323(8) 0.6736(5) 0.061(3) Uani 1 1 d . . .
H29 H 0.3379 0.2859 0.6688 0.073 Uiso 1 1 calc R . .
C30 C 0.2093(9) 0.1527(9) 0.5819(5) 0.053(3) Uani 1 1 d . . .
C31 C 0.8302(9) 0.1053(9) 0.6398(5) 0.057(3) Uani 1 1 d . . .
C32 C 0.7904(10) 0.0155(9) 0.6676(6) 0.080(4) Uani 1 1 d . . .
H32 H 0.8089 -0.0361 0.6546 0.096 Uiso 1 1 calc R . .
C33 C 0.7255(11) 0.0089(9) 0.7133(6) 0.091(4) Uani 1 1 d . . .
H33 H 0.6994 -0.0485 0.7345 0.109 Uiso 1 1 calc R . .
C34 C 0.6946(9) 0.0839(10) 0.7308(5) 0.062(4) Uani 1 1 d . . .
C35 C 0.7974(9) 0.1755(8) 0.6579(5) 0.058(3) Uani 1 1 d . . .
H35 H 0.8233 0.2336 0.6375 0.070 Uiso 1 1 calc R . .
C36 C 0.9036(11) 0.1178(9) 0.5913(6) 0.069(4) Uani 1 1 d . . .
N1 N -0.3724(7) 0.0816(6) 0.0098(4) 0.059(3) Uani 1 1 d . . .
N2 N -0.1375(7) -0.0276(5) 0.2614(4) 0.045(2) Uani 1 1 d . . .
N3 N 0.3219(9) 0.7450(7) -0.1847(5) 0.076(3) Uani 1 1 d . . .
N4 N 0.7120(8) 0.7206(7) -0.0103(4) 0.069(3) Uani 1 1 d . . .
C27 C 0.4230(7) 0.0855(8) 0.6846(5) 0.047(3) Uani 1 1 d . . .
H27 H 0.4462 0.0337 0.6891 0.056 Uiso 1 1 calc R . .
N6 N 0.7307(7) 0.1682(6) 0.7028(4) 0.051(3) Uani 1 1 d . . .
O1 O -0.0751(6) 0.3505(5) -0.0184(3) 0.070(2) Uani 1 1 d . . .
O2 O -0.2102(6) 0.3043(5) -0.1025(3) 0.071(3) Uani 1 1 d . . .
O3 O 0.0164(5) 0.1248(4) 0.4401(3) 0.053(2) Uani 1 1 d . . .
O4 O -0.0402(6) 0.2414(5) 0.4129(3) 0.059(2) Uani 1 1 d . . .
O5 O 0.0129(6) 0.5320(5) -0.2080(4) 0.071(3) Uani 1 1 d . . .
O6 O 0.0342(6) 0.4986(5) -0.1030(3) 0.062(2) Uani 1 1 d . . .
O7 O 0.8049(5) 0.5108(5) -0.1450(4) 0.054(2) Uani 1 1 d . . .
O8 O 0.8534(5) 0.5239(5) -0.0333(3) 0.061(2) Uani 1 1 d . . .
O9 O 0.1842(5) 0.2252(5) 0.5796(3) 0.057(2) Uani 1 1 d . . .
O10 O 0.1589(6) 0.0749(5) 0.5477(3) 0.064(2) Uani 1 1 d . . .
O11 O 0.9320(6) 0.0508(5) 0.5742(3) 0.060(2) Uani 1 1 d . . .
O12 O 0.9386(5) 0.1992(5) 0.5640(3) 0.060(2) Uani 1 1 d . . .
O13 O -0.2232(5) 0.3639(4) -0.2597(3) 0.059(2) Uani 1 1 d D . .
O14 O 0.2103(6) 0.3259(6) 0.4572(3) 0.082(3) Uani 1 1 d D . .
S1 S -0.2713(2) -0.0765(2) 0.15396(13) 0.0580(9) Uani 1 1 d . . .
S2 S -0.3857(2) -0.03123(19) 0.10881(13) 0.0565(9) Uani 1 1 d . . .
S3 S 0.5146(2) 0.8391(2) -0.12879(17) 0.0797(11) Uani 1 1 d . . .
S4 S 0.6049(3) 0.8267(2) -0.04294(18) 0.0856(12) Uani 1 1 d . . .
S5 S 0.5714(2) 0.1841(2) 0.79219(12) 0.0535(9) Uani 1 1 d . . .
S6 S 0.6091(2) 0.0658(2) 0.79045(13) 0.0611(9) Uani 1 1 d . . .
O15 O 0.0759(8) 0.3930(6) 0.5430(4) 0.096(3) Uani 1 1 d DU . .
C37 C -0.0099(13) 0.3977(11) 0.5458(7) 0.136(6) Uani 1 1 d DU . .
H37 H -0.0652 0.3496 0.5183 0.164 Uiso 1 1 calc R . .
N7 N -0.0504(12) 0.4554(10) 0.5788(8) 0.172(6) Uani 1 1 d DU . .
C38 C 0.0313(17) 0.5158(13) 0.6263(8) 0.265(11) Uani 1 1 d DU . .
H38A H 0.0034 0.5566 0.6495 0.398 Uiso 1 1 calc R . .
H38B H 0.0914 0.5548 0.6045 0.398 Uiso 1 1 calc R . .
H38C H 0.0561 0.4779 0.6580 0.398 Uiso 1 1 calc R . .
C39 C -0.1577(14) 0.4567(14) 0.5667(11) 0.312(12) Uani 1 1 d DU . .
H39A H -0.1642 0.5039 0.5972 0.468 Uiso 1 1 calc R . .
H39B H -0.2097 0.3942 0.5734 0.468 Uiso 1 1 calc R . .
H39C H -0.1721 0.4727 0.5213 0.468 Uiso 1 1 calc R . .
O16 O -0.0485(9) 0.3179(9) -0.1906(6) 0.130(5) Uani 1 1 d DU . .
C40 C 0.0192(14) 0.3166(16) -0.2145(11) 0.168(7) Uani 1 1 d DU . .
H40 H 0.0173 0.3532 -0.2515 0.202 Uiso 1 1 calc R . .
N8 N 0.1065(12) 0.2900(11) -0.2198(8) 0.175(6) Uani 1 1 d DU . .
C41 C 0.1091(14) 0.2731(15) -0.2859(8) 0.228(10) Uani 1 1 d DU . .
H41A H 0.1596 0.2413 -0.2905 0.342 Uiso 1 1 calc R . .
H41B H 0.1321 0.3331 -0.3071 0.342 Uiso 1 1 calc R . .
H41C H 0.0373 0.2328 -0.3069 0.342 Uiso 1 1 calc R . .
C42 C 0.2077(15) 0.3037(16) -0.1791(10) 0.322(14) Uani 1 1 d DU . .
H42A H 0.2010 0.3139 -0.1328 0.482 Uiso 1 1 calc R . .
H42B H 0.2643 0.3588 -0.1926 0.482 Uiso 1 1 calc R . .
H42C H 0.2261 0.2475 -0.1845 0.482 Uiso 1 1 calc R . .
H131 H -0.274(11) 0.314(7) -0.269(4) 0.482 Uiso 1 1 d D . .
H132 H -0.197(5) 0.373(14) -0.2942(16) 0.482 Uiso 1 1 d D . .
H141 H 0.253(9) 0.302(6) 0.449(8) 0.482 Uiso 1 1 d D . .
H142 H 0.212(8) 0.361(12) 0.427(7) 0.482 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O16 2.112(10) . ?
Mn1 O7 2.136(7) 1_455 ?
Mn1 O2 2.147(7) . ?
Mn1 O13 2.160(6) . ?
Mn1 O6 2.292(7) . ?
Mn1 O5 2.385(8) . ?
Mn2 O1 2.137(7) . ?
Mn2 O1 2.137(7) 2_565 ?
Mn2 O8 2.169(7) 2_665 ?
Mn2 O8 2.169(7) 1_455 ?
Mn2 O6 2.219(8) 2_565 ?
Mn2 O6 2.219(8) . ?
Mn3 O9 2.107(6) . ?
Mn3 O12 2.155(7) 1_455 ?
Mn3 O15 2.168(8) . ?
Mn3 O14 2.206(7) . ?
Mn3 O3 2.283(6) . ?
Mn3 O4 2.325(7) . ?
Mn4 O10 2.131(7) 2_556 ?
Mn4 O10 2.131(7) . ?
Mn4 O11 2.141(7) 1_455 ?
Mn4 O11 2.141(7) 2_656 ?
Mn4 O3 2.235(7) . ?
Mn4 O3 2.235(7) 2_556 ?
C1 C5 1.407(12) . ?
C1 C2 1.411(12) . ?
C1 C6 1.526(14) . ?
C2 C3 1.352(12) . ?
C3 C4 1.327(12) . ?
C4 N1 1.364(11) . ?
C4 S2 1.851(10) . ?
C5 N1 1.359(11) . ?
C6 O2 1.228(11) . ?
C6 O1 1.271(10) . ?
C7 C11 1.343(11) . ?
C7 C8 1.399(11) . ?
C7 C12 1.453(11) . ?
C8 C9 1.363(10) . ?
C9 C10 1.398(12) . ?
C10 N2 1.366(10) . ?
C10 S1 1.740(9) . ?
C11 N2 1.394(10) . ?
C12 O4 1.284(11) . ?
C12 O3 1.303(10) . ?
C13 C14 1.385(12) . ?
C13 C18 1.458(14) . ?
C13 C17 1.459(15) . ?
C14 C15 1.432(13) . ?
C15 C16 1.381(14) . ?
C16 N3 1.342(12) . ?
C16 S3 1.782(11) . ?
C17 N3 1.339(13) . ?
C18 O5 1.239(12) . ?
C18 O6 1.303(12) . ?
C19 C20 1.357(11) . ?
C19 C23 1.461(13) . ?
C19 C24 1.521(14) . ?
C20 C21 1.404(12) . ?
C21 C22 1.407(13) . ?
C22 N4 1.361(12) . ?
C22 S4 1.810(11) . ?
C23 N4 1.348(12) . ?
C24 O7 1.227(11) . ?
C24 O8 1.320(10) . ?
C25 C26 1.351(11) . ?
C25 C29 1.384(12) . ?
C25 C30 1.518(12) . ?
C26 C27 1.402(11) . ?
C28 N5 1.328(11) . ?
C28 C27 1.368(12) . ?
C28 S5 1.727(10) . ?
N5 C29 1.364(10) . ?
C30 O9 1.266(11) . ?
C30 O10 1.278(11) . ?
C31 C35 1.359(13) . ?
C31 C32 1.432(14) . ?
C31 C36 1.456(15) . ?
C32 C33 1.341(14) . ?
C33 C34 1.405(14) . ?
C34 N6 1.361(13) . ?
C34 S6 1.743(11) . ?
C35 N6 1.345(12) . ?
C36 O11 1.272(11) . ?
C36 O12 1.316(13) . ?
O7 Mn1 2.136(7) 1_655 ?
O8 Mn2 2.169(7) 1_655 ?
O11 Mn4 2.141(7) 1_655 ?
O12 Mn3 2.155(7) 1_655 ?
S1 S2 2.035(4) . ?
S3 S4 2.064(5) . ?
S5 S6 2.040(4) . ?
O15 C37 1.194(13) . ?
C37 N7 1.397(8) . ?
N7 C38 1.409(9) . ?
N7 C39 1.446(8) . ?
O16 C40 1.096(15) . ?
C40 N8 1.393(8) . ?
N8 C41 1.384(8) . ?
N8 C42 1.453(8) . ?

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
O16 Mn1 O7 174.8(4) . 1_455 ?
O16 Mn1 O2 87.9(4) . . ?
O7 Mn1 O2 97.3(3) 1_455 . ?
O16 Mn1 O13 85.8(4) . . ?
O7 Mn1 O13 93.0(3) 1_455 . ?
O2 Mn1 O13 102.6(3) . . ?
O16 Mn1 O6 86.9(4) . . ?
O7 Mn1 O6 91.7(3) 1_455 . ?
O2 Mn1 O6 106.1(3) . . ?
O13 Mn1 O6 150.0(3) . . ?
O16 Mn1 O5 86.9(4) . . ?
O7 Mn1 O5 88.1(3) 1_455 . ?
O2 Mn1 O5 162.4(3) . . ?
O13 Mn1 O5 93.7(3) . . ?
O6 Mn1 O5 56.8(2) . . ?
O1 Mn2 O1 180 . 2_565 ?
O1 Mn2 O8 86.9(3) . 2_665 ?
O1 Mn2 O8 93.1(3) 2_565 2_665 ?
O1 Mn2 O8 93.1(3) . 1_455 ?
O1 Mn2 O8 86.9(3) 2_565 1_455 ?
O8 Mn2 O8 180 2_665 1_455 ?
O1 Mn2 O6 95.3(3) . 2_565 ?
O1 Mn2 O6 84.7(3) 2_565 2_565 ?
O8 Mn2 O6 90.3(3) 2_665 2_565 ?
O8 Mn2 O6 89.7(3) 1_455 2_565 ?
O1 Mn2 O6 84.7(3) . . ?
O1 Mn2 O6 95.3(3) 2_565 . ?
O8 Mn2 O6 89.7(3) 2_665 . ?
O8 Mn2 O6 90.3(3) 1_455 . ?
O6 Mn2 O6 180 2_565 . ?
O9 Mn3 O12 96.0(3) . 1_455 ?
O9 Mn3 O15 106.2(3) . . ?
O12 Mn3 O15 85.5(3) 1_455 . ?
O9 Mn3 O14 86.4(3) . . ?
O12 Mn3 O14 175.1(3) 1_455 . ?
O15 Mn3 O14 89.7(4) . . ?
O9 Mn3 O3 100.6(3) . . ?
O12 Mn3 O3 92.5(3) 1_455 . ?
O15 Mn3 O3 153.2(3) . . ?
O14 Mn3 O3 91.3(3) . . ?
O9 Mn3 O4 157.5(3) . . ?
O12 Mn3 O4 91.1(3) 1_455 . ?
O15 Mn3 O4 95.6(3) . . ?
O14 Mn3 O4 88.3(3) . . ?
O3 Mn3 O4 57.7(2) . . ?
O10 Mn4 O10 180 2_556 . ?
O10 Mn4 O11 88.1(3) 2_556 1_455 ?
O10 Mn4 O11 91.9(3) . 1_455 ?
O10 Mn4 O11 91.9(3) 2_556 2_656 ?
O10 Mn4 O11 88.1(3) . 2_656 ?
O11 Mn4 O11 180 1_455 2_656 ?
O10 Mn4 O3 92.1(3) 2_556 . ?
O10 Mn4 O3 87.9(3) . . ?
O11 Mn4 O3 92.9(2) 1_455 . ?
O11 Mn4 O3 87.1(2) 2_656 . ?
O10 Mn4 O3 87.9(3) 2_556 2_556 ?
O10 Mn4 O3 92.1(3) . 2_556 ?
O11 Mn4 O3 87.1(2) 1_455 2_556 ?
O11 Mn4 O3 92.9(2) 2_656 2_556 ?
O3 Mn4 O3 180 . 2_556 ?
C5 C1 C2 120.9(10) . . ?
C5 C1 C6 119.9(9) . . ?
C2 C1 C6 119.2(10) . . ?
C3 C2 C1 118.5(10) . . ?
C4 C3 C2 118.1(9) . . ?
C3 C4 N1 126.9(10) . . ?
C3 C4 S2 122.3(8) . . ?
N1 C4 S2 110.7(9) . . ?
N1 C5 C1 118.7(9) . . ?
O2 C6 O1 128.0(11) . . ?
O2 C6 C1 119.8(10) . . ?
O1 C6 C1 112.1(10) . . ?
C11 C7 C8 116.7(9) . . ?
C11 C7 C12 119.9(9) . . ?
C8 C7 C12 123.3(9) . . ?
C9 C8 C7 122.0(9) . . ?
C8 C9 C10 118.5(9) . . ?
N2 C10 C9 121.5(8) . . ?
N2 C10 S1 111.9(8) . . ?
C9 C10 S1 126.4(7) . . ?
C7 C11 N2 124.5(9) . . ?
O4 C12 O3 118.4(9) . . ?
O4 C12 C7 120.2(9) . . ?
O3 C12 C7 120.9(10) . . ?
C14 C13 C18 124.0(12) . . ?
C14 C13 C17 114.4(12) . . ?
C18 C13 C17 121.4(12) . . ?
C13 C14 C15 120.9(11) . . ?
C16 C15 C14 118.1(11) . . ?
N3 C16 C15 124.1(11) . . ?
N3 C16 S3 110.5(10) . . ?
C15 C16 S3 125.3(10) . . ?
N3 C17 C13 125.4(12) . . ?
O5 C18 O6 122.3(11) . . ?
O5 C18 C13 122.0(12) . . ?
O6 C18 C13 115.6(11) . . ?
C20 C19 C23 119.2(11) . . ?
C20 C19 C24 121.5(11) . . ?
C23 C19 C24 119.3(10) . . ?
C19 C20 C21 122.4(10) . . ?
C20 C21 C22 113.5(9) . . ?
N4 C22 C21 127.7(10) . . ?
N4 C22 S4 107.6(10) . . ?
C21 C22 S4 124.3(9) . . ?
N4 C23 C19 120.5(11) . . ?
O7 C24 O8 127.8(11) . . ?
O7 C24 C19 117.2(9) . . ?
O8 C24 C19 114.9(11) . . ?
C26 C25 C29 117.3(9) . . ?
C26 C25 C30 123.4(10) . . ?
C29 C25 C30 119.3(10) . . ?
C25 C26 C27 119.7(10) . . ?
N5 C28 C27 121.2(9) . . ?
N5 C28 S5 110.4(8) . . ?
C27 C28 S5 128.1(8) . . ?
C28 N5 C29 118.2(9) . . ?
N5 C29 C25 123.4(10) . . ?
O9 C30 O10 125.6(10) . . ?
O9 C30 C25 119.1(10) . . ?
O10 C30 C25 115.3(10) . . ?
C35 C31 C32 119.7(11) . . ?
C35 C31 C36 121.9(12) . . ?
C32 C31 C36 118.4(12) . . ?
C33 C32 C31 115.8(12) . . ?
C32 C33 C34 122.3(13) . . ?
N6 C34 C33 121.5(11) . . ?
N6 C34 S6 120.8(10) . . ?
C33 C34 S6 117.7(11) . . ?
N6 C35 C31 124.4(11) . . ?
O11 C36 O12 120.0(13) . . ?
O11 C36 C31 120.9(12) . . ?
O12 C36 C31 119.1(11) . . ?
C5 N1 C4 116.8(9) . . ?
C10 N2 C11 116.8(8) . . ?
C17 N3 C16 116.9(11) . . ?
C23 N4 C22 116.4(10) . . ?
C28 C27 C26 119.9(10) . . ?
C35 N6 C34 116.2(10) . . ?
C6 O1 Mn2 135.5(7) . . ?
C6 O2 Mn1 119.6(7) . . ?
C12 O3 Mn4 139.5(7) . . ?
C12 O3 Mn3 92.6(6) . . ?
Mn4 O3 Mn3 107.9(2) . . ?
C12 O4 Mn3 91.2(6) . . ?
C18 O5 Mn1 89.1(7) . . ?
C18 O6 Mn2 148.8(7) . . ?
C18 O6 Mn1 91.7(7) . . ?
Mn2 O6 Mn1 105.9(3) . . ?
C24 O7 Mn1 123.2(7) . 1_655 ?
C24 O8 Mn2 136.0(7) . 1_655 ?
C30 O9 Mn3 129.4(7) . . ?
C30 O10 Mn4 137.3(7) . . ?
C36 O11 Mn4 144.2(8) . 1_655 ?
C36 O12 Mn3 129.3(8) . 1_655 ?
C10 S1 S2 105.9(4) . . ?
C4 S2 S1 102.4(4) . . ?
C16 S3 S4 104.7(5) . . ?
C22 S4 S3 103.6(5) . . ?
C28 S5 S6 104.5(4) . . ?
C34 S6 S5 104.5(5) . . ?
C37 O15 Mn3 115.5(10) . . ?
O15 C37 N7 136.8(16) . . ?
C37 N7 C38 109.2(14) . . ?
C37 N7 C39 126.8(15) . . ?
C38 N7 C39 123.9(15) . . ?
C40 O16 Mn1 141.7(19) . . ?
O16 C40 N8 153(3) . . ?
C41 N8 C40 108.1(14) . . ?
C41 N8 C42 112.8(15) . . ?
C40 N8 C42 135.6(18) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.102

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.017 -0.011 -0.014 1633 720 ' '
_platon_squeeze_details          
;
In the new formula, this added solvent of 10DMF and 10H2O 
correspond with 500 electrons (the proposed amounts 
correspond to the results of EA and TGA measurements.), 
which is slightly less than the 720 total found by SQUEEZE. 
It would be attributed to the fact that this crystal can 
easily loss its guest molecules.
;
####################################################################### 
# 
# 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_i14732
_database_code_depnum_ccdc_archive 'CCDC 1042806'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Compound 5'
_chemical_name_common            i14732
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 Mn2 N4 O15 S4'
_chemical_formula_sum            'C28 H34 Mn2 N4 O15 S4'
_chemical_formula_weight         904.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   22.739(5)
_cell_length_b                   16.038(3)
_cell_length_c                   9.7046(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                90.00
_cell_volume                     3530.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28839
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3905
_reflns_number_gt                3309
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.
DFIX  0.820 0.020 H5A O5 H5B O5
DANG  1.280 0.040 H5A H5B
SADI  MN2 H5A MN2 H5B
DFIX     0.820   0.020 O7 H71
SADI  C14 O8 O9 C15 C16 O10
DELU  0.010 0.010 C14 O8 O9 C15 C16 O10
SIMU  0.040 0.080 1.700 C14 O8 O9 C15 C16 O10
ISOR  0.010 C14 O8 O9 C15 C16 O10
;

_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)+(0.0396P)²+15.2863P] 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         3905
_refine_ls_number_parameters     290
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.052
_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 1.0000 0.0000 1.0000 0.01042(13) Uani 1 2 d S . .
Mn2 Mn 1.0000 0.16922(3) 1.2500 0.01802(15) Uani 1 2 d SD . .
S3 S 0.85887(3) 0.41436(5) 0.51029(7) 0.02806(19) Uani 1 1 d . . .
S4 S 0.83504(3) 0.52186(5) 0.60011(8) 0.02455(17) Uani 1 1 d . . .
C1 C 0.94271(12) 0.17428(17) 0.9532(3) 0.0189(5) Uani 1 1 d . . .
C2 C 0.91742(12) 0.23548(17) 0.8482(3) 0.0191(5) Uani 1 1 d . . .
C3 C 0.92404(12) 0.22312(17) 0.7084(3) 0.0173(5) Uani 1 1 d . . .
H3 H 0.9423 0.1731 0.6806 0.021 Uiso 1 1 calc R . .
C4 C 0.87936(13) 0.34745(18) 0.6519(3) 0.0225(6) Uani 1 1 d . . .
C5 C 0.86874(16) 0.3639(2) 0.7882(3) 0.0347(8) Uani 1 1 d . . .
H5 H 0.8483 0.4128 0.8126 0.042 Uiso 1 1 calc R . .
C6 C 0.88878(16) 0.3070(2) 0.8872(3) 0.0328(8) Uani 1 1 d . . .
H6 H 0.8829 0.3168 0.9818 0.039 Uiso 1 1 calc R . .
C7 C 0.75979(12) 0.50632(17) 0.6366(3) 0.0186(5) Uani 1 1 d . . .
C8 C 0.67161(12) 0.43460(19) 0.6207(3) 0.0228(6) Uani 1 1 d . . .
H8 H 0.6479 0.3902 0.5835 0.027 Uiso 1 1 calc R . .
C9 C 0.64728(11) 0.49124(17) 0.7078(3) 0.0169(5) Uani 1 1 d . . .
C10 C 0.68170(12) 0.55748(18) 0.7559(3) 0.0222(6) Uani 1 1 d . . .
H10 H 0.6659 0.5973 0.8156 0.027 Uiso 1 1 calc R . .
C11 C 0.73833(12) 0.56642(17) 0.7185(3) 0.0182(5) Uani 1 1 d . . .
H11 H 0.7618 0.6129 0.7485 0.022 Uiso 1 1 calc R . .
C12 C 0.58634(11) 0.47708(16) 0.7534(2) 0.0150(5) Uani 1 1 d . . .
N1 N 0.90603(10) 0.27815(15) 0.6114(2) 0.0197(5) Uani 1 1 d . . .
N2 N 0.72850(11) 0.44048(17) 0.5865(3) 0.0285(6) Uani 1 1 d . . .
O1 O 0.96720(8) 0.11114(11) 0.90780(18) 0.0171(4) Uani 1 1 d . . .
O2 O 0.93914(11) 0.19244(14) 1.0780(2) 0.0344(6) Uani 1 1 d . . .
O3 O 0.55214(8) 0.43310(11) 0.67117(17) 0.0148(4) Uani 1 1 d . . .
O4 O 0.57422(8) 0.50641(11) 0.86684(18) 0.0165(4) Uani 1 1 d . . .
O5 O 1.06019(14) 0.25826(16) 1.1596(2) 0.0449(7) Uani 1 1 d D . .
O6 O 1.1833(2) 0.2640(3) 1.2352(5) 0.1096(16) Uani 1 1 d . . .
C13 C 1.2103(3) 0.2222(5) 1.3466(7) 0.112(3) Uani 1 1 d . . .
H13A H 1.2272 0.2627 1.4139 0.168 Uiso 1 1 calc R . .
H13B H 1.2417 0.1866 1.3151 0.168 Uiso 1 1 calc R . .
H13C H 1.1812 0.1877 1.3900 0.168 Uiso 1 1 calc R . .
O7 O 1.2590(3) 0.2756(4) 1.0259(9) 0.0692(19) Uiso 0.50 1 d P A -1
O8 O 0.9842(14) 0.4232(16) 1.278(2) 0.195(9) Uani 0.33 1 d PDU B -1
C14 C 0.9868(6) 0.4197(8) 1.1204(16) 0.058(3) Uani 0.33 1 d PDU B -1
H14A H 0.9474 0.4085 1.0774 0.087 Uiso 0.33 1 calc PR B -1
H14B H 1.0138 0.3752 1.0963 0.087 Uiso 0.33 1 calc PR B -1
H14C H 1.0010 0.4733 1.0871 0.087 Uiso 0.33 1 calc PR B -1
O9 O 0.9984(7) 0.4884(12) 1.0808(19) 0.115(5) Uani 0.33 1 d PDU C -2
C15 C 1.0073(12) 0.5738(15) 1.026(3) 0.138(8) Uani 0.33 1 d PDU C -2
H15A H 0.9745 0.6096 1.0492 0.208 Uiso 0.33 1 calc PR C -2
H15B H 1.0091 0.5714 0.9257 0.208 Uiso 0.33 1 calc PR C -2
H15C H 1.0443 0.5968 1.0680 0.208 Uiso 0.33 1 calc PR C -2
O10 O 1.0036(10) 0.5672(11) 1.168(2) 0.163(7) Uani 0.33 1 d PDU D -3
C16 C 0.9999(7) 0.4759(10) 1.2010(19) 0.070(4) Uani 0.33 1 d PDU D -3
H16A H 1.0373 0.4488 1.1841 0.105 Uiso 0.33 1 calc PR D -3
H16B H 0.9680 0.4503 1.1422 0.105 Uiso 0.33 1 calc PR D -3
H16C H 0.9918 0.4689 1.2982 0.105 Uiso 0.33 1 calc PR D -3
H7A H 1.236(3) 0.245(4) 1.075(6) 0.105 Uiso 1 1 d . . .
H5A H 1.063(2) 0.264(3) 1.077(2) 0.105 Uiso 1 1 d D . .
H5B H 1.0924(14) 0.271(3) 1.198(4) 0.105 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.1073(18) 5_757 ?
Mn1 O1 2.1073(18) . ?
Mn1 O4 2.1985(18) 7_657 ?
Mn1 O4 2.1985(18) 3_545 ?
Mn1 O3 2.2453(18) 4_646 ?
Mn1 O3 2.2453(18) 8_556 ?
Mn2 O2 2.125(2) 2_757 ?
Mn2 O2 2.125(2) . ?
Mn2 O3 2.1934(18) 7_657 ?
Mn2 O3 2.1934(18) 8_556 ?
Mn2 O5 2.202(2) . ?
Mn2 O5 2.202(2) 2_757 ?
S3 C4 1.780(3) . ?
S3 S4 2.0229(11) . ?
S4 C7 1.789(3) . ?
C1 O1 1.251(3) . ?
C1 O2 1.254(3) . ?
C1 C2 1.500(4) . ?
C2 C6 1.384(4) . ?
C2 C3 1.389(4) . ?
C3 N1 1.334(3) . ?
C4 N1 1.338(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.379(4) . ?
C7 N2 1.345(4) . ?
C7 C11 1.361(4) . ?
C8 N2 1.361(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.381(4) . ?
C9 C12 1.501(4) . ?
C10 C11 1.370(4) . ?
C12 O4 1.245(3) . ?
C12 O3 1.286(3) . ?
O3 Mn2 2.1934(18) 7_657 ?
O3 Mn1 2.2453(18) 4_656 ?
O4 Mn1 2.1985(18) 3_455 ?
O6 C13 1.380(8) . ?
O8 C14 1.54(2) . ?
O9 C15 1.488(19) . ?
O10 C16 1.503(18) . ?

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 O1 180 5_757 . ?
O1 Mn1 O4 88.53(7) 5_757 7_657 ?
O1 Mn1 O4 91.47(7) . 7_657 ?
O1 Mn1 O4 91.47(7) 5_757 3_545 ?
O1 Mn1 O4 88.53(7) . 3_545 ?
O4 Mn1 O4 180 7_657 3_545 ?
O1 Mn1 O3 93.61(7) 5_757 4_646 ?
O1 Mn1 O3 86.39(7) . 4_646 ?
O4 Mn1 O3 91.44(7) 7_657 4_646 ?
O4 Mn1 O3 88.56(7) 3_545 4_646 ?
O1 Mn1 O3 86.39(7) 5_757 8_556 ?
O1 Mn1 O3 93.61(7) . 8_556 ?
O4 Mn1 O3 88.56(7) 7_657 8_556 ?
O4 Mn1 O3 91.44(7) 3_545 8_556 ?
O3 Mn1 O3 180 4_646 8_556 ?
O2 Mn2 O2 159.82(13) 2_757 . ?
O2 Mn2 O3 101.27(7) 2_757 7_657 ?
O2 Mn2 O3 93.83(9) . 7_657 ?
O2 Mn2 O3 93.83(8) 2_757 8_556 ?
O2 Mn2 O3 101.27(7) . 8_556 ?
O3 Mn2 O3 83.13(9) 7_657 8_556 ?
O2 Mn2 O5 79.08(9) 2_757 . ?
O2 Mn2 O5 87.83(11) . . ?
O3 Mn2 O5 171.99(9) 7_657 . ?
O3 Mn2 O5 88.86(9) 8_556 . ?
O2 Mn2 O5 87.83(11) 2_757 2_757 ?
O2 Mn2 O5 79.08(9) . 2_757 ?
O3 Mn2 O5 88.86(9) 7_657 2_757 ?
O3 Mn2 O5 171.99(9) 8_556 2_757 ?
O5 Mn2 O5 99.15(16) . 2_757 ?
C4 S3 S4 104.16(10) . . ?
C7 S4 S3 104.79(10) . . ?
O1 C1 O2 126.1(2) . . ?
O1 C1 C2 116.7(2) . . ?
O2 C1 C2 117.2(2) . . ?
C6 C2 C3 118.1(2) . . ?
C6 C2 C1 121.4(2) . . ?
C3 C2 C1 120.5(2) . . ?
N1 C3 C2 123.1(2) . . ?
N1 C4 C5 123.4(3) . . ?
N1 C4 S3 111.9(2) . . ?
C5 C4 S3 124.6(2) . . ?
C6 C5 C4 117.9(3) . . ?
C5 C6 C2 119.8(3) . . ?
N2 C7 C11 124.4(2) . . ?
N2 C7 S4 121.8(2) . . ?
C11 C7 S4 113.8(2) . . ?
N2 C8 C9 122.1(3) . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 C12 119.9(2) . . ?
C10 C9 C12 122.0(2) . . ?
C11 C10 C9 120.8(3) . . ?
C7 C11 C10 117.6(3) . . ?
O4 C12 O3 126.5(2) . . ?
O4 C12 C9 118.0(2) . . ?
O3 C12 C9 115.5(2) . . ?
C3 N1 C4 117.7(2) . . ?
C7 N2 C8 117.0(2) . . ?
C1 O1 Mn1 133.51(17) . . ?
C1 O2 Mn2 129.46(19) . . ?
C12 O3 Mn2 120.81(15) . 7_657 ?
C12 O3 Mn1 117.55(16) . 4_656 ?
Mn2 O3 Mn1 110.19(8) 7_657 4_656 ?
C12 O4 Mn1 136.73(18) . 3_455 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.084
