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

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

data_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 1007135'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 Mn3 N2 O14, 4(H2 O)'
_chemical_formula_sum            'C30 H50 Mn3 N2 O18'
_chemical_formula_weight         891.54

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.875(2)
_cell_length_b                   10.924(2)
_cell_length_c                   11.134(2)
_cell_angle_alpha                95.459(6)
_cell_angle_beta                 114.801(5)
_cell_angle_gamma                111.466(5)
_cell_volume                     969.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2848
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.54

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             463
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13150
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.33
_reflns_number_total             4739
_reflns_number_gt                3236
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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.
;

_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)+(0.0467P)²+0.2698P] 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         4739
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.90978(4) 0.25011(4) 0.13882(4) 0.02888(12) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.0000 0.03022(15) Uani 1 2 d S . .
O1 O 1.0730(2) 0.40759(18) 0.13969(17) 0.0381(4) Uani 1 1 d . . .
O2 O 0.7589(2) 0.09773(17) 0.15587(16) 0.0317(4) Uani 1 1 d . . .
O3 O 0.5659(2) 0.0182(2) -0.15997(19) 0.0489(5) Uani 1 1 d . . .
O4 O 0.8260(2) 0.18449(19) -0.05999(17) 0.0403(5) Uani 1 1 d . . .
O6 O 0.7553(2) 0.35856(18) 0.11912(19) 0.0390(4) Uani 1 1 d . . .
O5 O 0.4906(2) 0.19935(19) 0.0158(2) 0.0445(5) Uani 1 1 d . . .
O7 O 1.0732(3) 0.1345(3) 0.1609(2) 0.0464(5) Uani 1 1 d . . .
N1 N 1.0256(2) 0.3070(2) 0.3462(2) 0.0298(5) Uani 1 1 d . . .
C1 C 1.1678(3) 0.4103(3) 0.4256(3) 0.0352(6) Uani 1 1 d . . .
H1 H 1.2097 0.4241 0.5204 0.042 Uiso 1 1 calc R . .
C2 C 1.2698(3) 0.5073(3) 0.3833(3) 0.0336(6) Uani 1 1 d . . .
C3 C 1.2182(3) 0.5009(3) 0.2430(3) 0.0325(6) Uani 1 1 d . . .
C4 C 1.3269(3) 0.5986(3) 0.2121(3) 0.0422(7) Uani 1 1 d . . .
H4 H 1.2955 0.5954 0.1201 0.051 Uiso 1 1 calc R . .
C5 C 1.4794(3) 0.6994(3) 0.3148(3) 0.0465(7) Uani 1 1 d . . .
H5 H 1.5493 0.7635 0.2915 0.056 Uiso 1 1 calc R . .
C6 C 1.5302(3) 0.7065(3) 0.4533(3) 0.0471(7) Uani 1 1 d . . .
H6 H 1.6337 0.7744 0.5226 0.057 Uiso 1 1 calc R . .
C7 C 1.4258(3) 0.6121(3) 0.4860(3) 0.0437(7) Uani 1 1 d . . .
H7 H 1.4589 0.6174 0.5785 0.052 Uiso 1 1 calc R . .
C8 C 0.9288(3) 0.2123(3) 0.4022(3) 0.0337(6) Uani 1 1 d . . .
C9 C 1.0405(4) 0.1935(3) 0.5365(3) 0.0472(8) Uani 1 1 d . . .
H9A H 1.1209 0.1714 0.5253 0.071 Uiso 1 1 calc R . .
H9B H 0.9733 0.1201 0.5580 0.071 Uiso 1 1 calc R . .
H9C H 1.0975 0.2771 0.6104 0.071 Uiso 1 1 calc R . .
C10 C 0.8186(4) 0.2683(3) 0.4238(3) 0.0486(8) Uani 1 1 d . . .
H10A H 0.7453 0.2753 0.3376 0.073 Uiso 1 1 calc R . .
H10B H 0.8870 0.3578 0.4906 0.073 Uiso 1 1 calc R . .
H10C H 0.7535 0.2074 0.4568 0.073 Uiso 1 1 calc R . .
C11 C 0.8266(3) 0.0755(3) 0.2878(2) 0.0338(6) Uani 1 1 d . . .
H11A H 0.8971 0.0313 0.2924 0.041 Uiso 1 1 calc R . .
H11B H 0.7367 0.0150 0.3007 0.041 Uiso 1 1 calc R . .
C12 C 0.6932(3) 0.0895(3) -0.1630(3) 0.0334(6) Uani 1 1 d . . .
C13 C 0.6974(4) 0.0663(3) -0.2954(3) 0.0489(8) Uani 1 1 d . . .
H13A H 0.7501 0.1534 -0.3081 0.073 Uiso 1 1 calc R . .
H13B H 0.5854 0.0154 -0.3711 0.073 Uiso 1 1 calc R . .
H13C H 0.7592 0.0151 -0.2921 0.073 Uiso 1 1 calc R . .
C14 C 0.6042(3) 0.3185(3) 0.0863(3) 0.0327(6) Uani 1 1 d . . .
C15 C 0.5569(4) 0.4188(3) 0.1378(4) 0.0584(9) Uani 1 1 d . . .
H15A H 0.4671 0.4235 0.0614 0.088 Uiso 1 1 calc R . .
H15B H 0.6514 0.5081 0.1825 0.088 Uiso 1 1 calc R . .
H15C H 0.5217 0.3894 0.2029 0.088 Uiso 1 1 calc R . .
O13 O 0.8405(3) 0.8539(3) 0.0520(3) 0.0564(6) Uani 1 1 d . . .
O15 O 0.9270(4) 0.6473(3) 0.1412(3) 0.0586(7) Uani 1 1 d . . .
H13O H 0.855(4) 0.796(4) 0.082(4) 0.059(12) Uiso 1 1 d . . .
H14O H 0.741(5) 0.845(4) 0.032(4) 0.084(14) Uiso 1 1 d . . .
H16O H 0.883(6) 0.574(5) 0.137(5) 0.100(19) Uiso 1 1 d . . .
H15O H 0.962(6) 0.651(5) 0.100(5) 0.09(2) Uiso 1 1 d . . .
H18O H 1.007(5) 0.053(4) 0.137(4) 0.081(14) Uiso 1 1 d . . .
H17O H 1.112(5) 0.141(4) 0.111(4) 0.078(15) Uiso 1 1 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 O2 1.8733(16) . ?
Mn1 O1 1.8737(17) . ?
Mn1 O4 1.9560(18) . ?
Mn1 N1 2.004(2) . ?
Mn1 O6 2.2073(19) . ?
Mn1 O7 2.340(2) . ?
Mn2 O3 2.1400(19) 2_655 ?
Mn2 O3 2.1400(19) . ?
Mn2 O2 2.1484(16) . ?
Mn2 O2 2.1484(16) 2_655 ?
Mn2 O5 2.2068(19) . ?
Mn2 O5 2.2068(19) 2_655 ?
O1 C3 1.320(3) . ?
O2 C11 1.423(3) . ?
O3 C12 1.230(3) . ?
O4 C12 1.276(3) . ?
O6 C14 1.259(3) . ?
O5 C14 1.252(3) . ?
O7 H18O 0.82(4) . ?
O7 H17O 0.79(4) . ?
N1 C1 1.279(3) . ?
N1 C8 1.507(3) . ?
C1 C2 1.439(4) . ?
C1 H1 0.9300 . ?
C2 C7 1.405(4) . ?
C2 C3 1.411(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C10 1.515(4) . ?
C8 C11 1.527(3) . ?
C8 C9 1.528(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.491(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.493(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O13 H13O 0.77(4) . ?
O13 H14O 0.88(4) . ?
O15 H16O 0.75(5) . ?
O15 H15O 0.68(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 174.68(7) . . ?
O2 Mn1 O4 98.55(7) . . ?
O1 Mn1 O4 86.58(7) . . ?
O2 Mn1 N1 83.24(8) . . ?
O1 Mn1 N1 91.47(8) . . ?
O4 Mn1 N1 170.19(8) . . ?
O2 Mn1 O6 91.32(7) . . ?
O1 Mn1 O6 89.60(8) . . ?
O4 Mn1 O6 95.34(8) . . ?
N1 Mn1 O6 94.26(8) . . ?
O2 Mn1 O7 88.36(9) . . ?
O1 Mn1 O7 90.69(9) . . ?
O4 Mn1 O7 84.95(8) . . ?
N1 Mn1 O7 85.46(8) . . ?
O6 Mn1 O7 179.60(8) . . ?
O3 Mn2 O3 180.00(10) 2_655 . ?
O3 Mn2 O2 89.11(7) 2_655 . ?
O3 Mn2 O2 90.89(7) . . ?
O3 Mn2 O2 90.89(7) 2_655 2_655 ?
O3 Mn2 O2 89.11(7) . 2_655 ?
O2 Mn2 O2 180.00(14) . 2_655 ?
O3 Mn2 O5 87.55(8) 2_655 . ?
O3 Mn2 O5 92.45(8) . . ?
O2 Mn2 O5 91.29(7) . . ?
O2 Mn2 O5 88.71(7) 2_655 . ?
O3 Mn2 O5 92.45(8) 2_655 2_655 ?
O3 Mn2 O5 87.55(8) . 2_655 ?
O2 Mn2 O5 88.71(7) . 2_655 ?
O2 Mn2 O5 91.29(7) 2_655 2_655 ?
O5 Mn2 O5 180.00(12) . 2_655 ?
C3 O1 Mn1 130.32(16) . . ?
C11 O2 Mn1 113.52(14) . . ?
C11 O2 Mn2 125.91(14) . . ?
Mn1 O2 Mn2 119.49(8) . . ?
C12 O3 Mn2 134.29(17) . . ?
C12 O4 Mn1 136.05(17) . . ?
C14 O6 Mn1 133.19(17) . . ?
C14 O5 Mn2 130.20(18) . . ?
Mn1 O7 H18O 104(3) . . ?
Mn1 O7 H17O 115(3) . . ?
H18O O7 H17O 106(4) . . ?
C1 N1 C8 122.1(2) . . ?
C1 N1 Mn1 125.05(17) . . ?
C8 N1 Mn1 112.81(15) . . ?
N1 C1 C2 126.6(2) . . ?
N1 C1 H1 116.7 . . ?
C2 C1 H1 116.7 . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 118.5(2) . . ?
C3 C2 C1 122.3(2) . . ?
O1 C3 C4 118.4(2) . . ?
O1 C3 C2 123.4(2) . . ?
C4 C3 C2 118.1(2) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N1 C8 C10 108.6(2) . . ?
N1 C8 C11 103.26(19) . . ?
C10 C8 C11 111.9(2) . . ?
N1 C8 C9 113.2(2) . . ?
C10 C8 C9 110.4(2) . . ?
C11 C8 C9 109.3(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C8 110.1(2) . . ?
O2 C11 H11A 109.6 . . ?
C8 C11 H11A 109.6 . . ?
O2 C11 H11B 109.6 . . ?
C8 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O3 C12 O4 124.9(2) . . ?
O3 C12 C13 119.2(2) . . ?
O4 C12 C13 115.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 O6 124.7(3) . . ?
O5 C14 C15 117.3(3) . . ?
O6 C14 C15 118.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H13O O13 H14O 111(4) . . ?
H16O O15 H15O 109(5) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 1007136'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 Cl4 Mn3 N2 O18'
_chemical_formula_weight         1055.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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/c'

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

_cell_length_a                   11.357(6)
_cell_length_b                   10.602(5)
_cell_length_c                   18.852(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.516(16)
_cell_angle_gamma                90.00
_cell_volume                     2176.3(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5939
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.48

_exptl_crystal_description       Needle
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1082
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23774
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.74
_reflns_number_total             4983
_reflns_number_gt                3280
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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.
;

_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)+(0.1188P)²+4.1319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0010(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4983
_refine_ls_number_parameters     289
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002

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 0.35448(8) 0.70464(8) -0.00910(6) 0.0405(3) Uani 1 1 d . . .
Mn2 Mn 0.5000 1.0000 0.0000 0.0370(4) Uani 1 2 d S . .
Cl1 Cl 0.1918(3) 0.8967(5) 0.1937(2) 0.1513(18) Uani 1 1 d . . .
Cl2 Cl 0.7873(4) 0.7991(3) 0.2094(2) 0.180(2) Uani 1 1 d . . .
O1 O 0.3111(4) 0.5554(4) 0.0298(3) 0.0520(13) Uani 1 1 d . . .
O2 O 0.3814(3) 0.8530(3) -0.0557(2) 0.0386(10) Uani 1 1 d . . .
O6 O 0.3297(5) 0.8137(4) 0.0876(3) 0.0571(13) Uani 1 1 d . . .
O4 O 0.5225(4) 0.6739(4) 0.0552(3) 0.0485(12) Uani 1 1 d . . .
O3 O 0.6187(4) 0.8585(4) 0.0652(3) 0.0556(13) Uani 1 1 d . . .
O5 O 0.4066(4) 1.0063(4) 0.0867(3) 0.0550(13) Uani 1 1 d . . .
O7 O 0.4139(5) 0.5930(4) -0.0948(3) 0.0565(13) Uani 1 1 d D . .
N1 N 0.1842(4) 0.7220(4) -0.0763(3) 0.0441(13) Uani 1 1 d . . .
C1 C 0.1148(6) 0.5134(6) -0.0571(5) 0.0510(18) Uani 1 1 d . . .
C2 C 0.0194(6) 0.4256(7) -0.0824(5) 0.066(2) Uani 1 1 d . . .
H2 H -0.0496 0.4487 -0.1202 0.079 Uiso 1 1 calc R . .
C3 C 0.0252(7) 0.3077(7) -0.0530(6) 0.073(3) Uani 1 1 d . . .
H3 H -0.0382 0.2504 -0.0712 0.087 Uiso 1 1 calc R . .
C4 C 0.1264(7) 0.2742(6) 0.0041(6) 0.068(2) Uani 1 1 d . . .
H4 H 0.1307 0.1938 0.0243 0.081 Uiso 1 1 calc R . .
C5 C 0.2215(6) 0.3582(6) 0.0317(5) 0.058(2) Uani 1 1 d . . .
H5 H 0.2886 0.3344 0.0706 0.070 Uiso 1 1 calc R . .
C6 C 0.2169(6) 0.4787(6) 0.0011(4) 0.0482(17) Uani 1 1 d . . .
C7 C 0.1020(6) 0.6353(6) -0.0911(4) 0.0511(18) Uani 1 1 d . . .
C8 C 0.1647(5) 0.8466(6) -0.1160(4) 0.0487(17) Uani 1 1 d . . .
C9 C 0.0718(7) 0.8414(8) -0.1918(5) 0.072(2) Uani 1 1 d . . .
H9A H 0.0898 0.7708 -0.2189 0.107 Uiso 1 1 calc R . .
H9B H 0.0762 0.9179 -0.2182 0.107 Uiso 1 1 calc R . .
H9C H -0.0092 0.8322 -0.1864 0.107 Uiso 1 1 calc R . .
C10 C 0.1267(6) 0.9426(6) -0.0669(5) 0.059(2) Uani 1 1 d . . .
H10A H 0.0495 0.9181 -0.0598 0.088 Uiso 1 1 calc R . .
H10B H 0.1185 1.0241 -0.0901 0.088 Uiso 1 1 calc R . .
H10C H 0.1880 0.9464 -0.0199 0.088 Uiso 1 1 calc R . .
C23 C 0.2916(5) 0.8731(6) -0.1246(4) 0.0453(16) Uani 1 1 d . . .
H23A H 0.3072 0.8177 -0.1618 0.054 Uiso 1 1 calc R . .
H23B H 0.2958 0.9596 -0.1405 0.054 Uiso 1 1 calc R . .
C24 C 0.3529(6) 0.9238(6) 0.1117(4) 0.0503(17) Uani 1 1 d . . .
C25 C 0.3154(10) 0.9627(10) 0.1791(6) 0.099(4) Uani 1 1 d . . .
H25A H 0.3026 1.0532 0.1765 0.118 Uiso 1 1 calc R . .
H25B H 0.3843 0.9463 0.2222 0.118 Uiso 1 1 calc R . .
C26 C 0.6106(5) 0.7504(5) 0.0840(4) 0.0412(15) Uani 1 1 d . . .
C27 C 0.7077(7) 0.6948(6) 0.1480(5) 0.066(2) Uani 1 1 d . . .
H27A H 0.7648 0.6474 0.1286 0.079 Uiso 1 1 calc R . .
H27B H 0.6687 0.6358 0.1736 0.079 Uiso 1 1 calc R . .
O36 O 0.4252(10) 0.6291(11) 0.2032(5) 0.139(3) Uani 1 1 d . . .
H36 H 0.3824 0.6878 0.1821 0.208 Uiso 1 1 calc R . .
C54 C 0.3577(14) 0.5361(13) 0.2068(8) 0.128(5) Uani 1 1 d . . .
H54A H 0.3871 0.4968 0.2544 0.192 Uiso 1 1 calc R . .
H54B H 0.3597 0.4763 0.1689 0.192 Uiso 1 1 calc R . .
H54C H 0.2749 0.5646 0.1997 0.192 Uiso 1 1 calc R . .
O18 O 0.5356(6) 0.7444(6) 0.3360(4) 0.0741(16) Uani 1 1 d D . .
H19O H 0.500(7) 0.708(7) 0.290(2) 0.07(3) Uiso 1 1 d D . .
H18O H 0.539(7) 0.672(5) 0.362(4) 0.07(3) Uiso 1 1 d D . .
H16O H 0.461(6) 0.523(4) -0.074(4) 0.07(2) Uiso 1 1 d D . .
H17O H 0.419(11) 0.627(12) -0.140(4) 0.15(5) 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 O2 1.868(4) . ?
Mn1 O1 1.868(4) . ?
Mn1 O4 1.976(4) . ?
Mn1 N1 1.997(5) . ?
Mn1 O6 2.244(5) . ?
Mn1 O7 2.255(6) . ?
Mn2 O2 2.131(4) 3_675 ?
Mn2 O2 2.131(4) . ?
Mn2 O3 2.153(4) . ?
Mn2 O3 2.153(4) 3_675 ?
Mn2 O5 2.189(5) . ?
Mn2 O5 2.189(5) 3_675 ?
Cl1 C25 1.660(9) . ?
Cl2 C27 1.669(8) . ?
O1 C6 1.330(7) . ?
O2 C23 1.421(7) . ?
O6 C24 1.253(8) . ?
O4 C26 1.282(7) . ?
O3 C26 1.211(7) . ?
O5 C24 1.234(8) . ?
O7 H16O 0.93(2) . ?
O7 H17O 0.93(2) . ?
N1 C7 1.283(8) . ?
N1 C8 1.503(8) . ?
C1 C6 1.400(10) . ?
C1 C2 1.405(9) . ?
C1 C7 1.432(10) . ?
C2 C3 1.362(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(10) . ?
C5 H5 0.9300 . ?
C8 C9 1.518(10) . ?
C8 C10 1.518(10) . ?
C8 C23 1.521(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.507(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.505(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O36 C54 1.263(14) . ?
O36 H36 0.8200 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O18 H19O 0.93(2) . ?
O18 H18O 0.91(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 173.82(18) . . ?
O2 Mn1 O4 99.71(17) . . ?
O1 Mn1 O4 86.33(18) . . ?
O2 Mn1 N1 83.26(19) . . ?
O1 Mn1 N1 90.6(2) . . ?
O4 Mn1 N1 175.67(19) . . ?
O2 Mn1 O6 91.37(18) . . ?
O1 Mn1 O6 90.5(2) . . ?
O4 Mn1 O6 84.8(2) . . ?
N1 Mn1 O6 98.4(2) . . ?
O2 Mn1 O7 88.98(19) . . ?
O1 Mn1 O7 90.2(2) . . ?
O4 Mn1 O7 85.4(2) . . ?
N1 Mn1 O7 91.5(2) . . ?
O6 Mn1 O7 170.06(18) . . ?
O2 Mn2 O2 180.0 3_675 . ?
O2 Mn2 O3 91.34(15) 3_675 . ?
O2 Mn2 O3 88.66(15) . . ?
O2 Mn2 O3 88.66(15) 3_675 3_675 ?
O2 Mn2 O3 91.34(15) . 3_675 ?
O3 Mn2 O3 180.0 . 3_675 ?
O2 Mn2 O5 88.97(17) 3_675 . ?
O2 Mn2 O5 91.03(17) . . ?
O3 Mn2 O5 87.3(2) . . ?
O3 Mn2 O5 92.7(2) 3_675 . ?
O2 Mn2 O5 91.03(17) 3_675 3_675 ?
O2 Mn2 O5 88.97(17) . 3_675 ?
O3 Mn2 O5 92.7(2) . 3_675 ?
O3 Mn2 O5 87.3(2) 3_675 3_675 ?
O5 Mn2 O5 180.0 . 3_675 ?
C6 O1 Mn1 129.0(5) . . ?
C23 O2 Mn1 112.7(3) . . ?
C23 O2 Mn2 122.0(3) . . ?
Mn1 O2 Mn2 123.3(2) . . ?
C24 O6 Mn1 135.4(5) . . ?
C26 O4 Mn1 131.1(4) . . ?
C26 O3 Mn2 137.7(4) . . ?
C24 O5 Mn2 131.4(5) . . ?
Mn1 O7 H16O 112(5) . . ?
Mn1 O7 H17O 124(8) . . ?
H16O O7 H17O 121(9) . . ?
C7 N1 C8 121.8(5) . . ?
C7 N1 Mn1 125.9(5) . . ?
C8 N1 Mn1 112.1(3) . . ?
C6 C1 C2 118.6(7) . . ?
C6 C1 C7 123.0(5) . . ?
C2 C1 C7 118.4(7) . . ?
C3 C2 C1 121.8(8) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 121.1(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O1 C6 C5 117.4(6) . . ?
O1 C6 C1 123.3(6) . . ?
C5 C6 C1 119.3(6) . . ?
N1 C7 C1 125.0(6) . . ?
N1 C8 C9 113.7(6) . . ?
N1 C8 C10 108.3(6) . . ?
C9 C8 C10 110.9(6) . . ?
N1 C8 C23 101.9(5) . . ?
C9 C8 C23 109.4(7) . . ?
C10 C8 C23 112.5(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C23 C8 109.3(6) . . ?
O2 C23 H23A 109.8 . . ?
C8 C23 H23A 109.8 . . ?
O2 C23 H23B 109.8 . . ?
C8 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
O5 C24 O6 126.7(7) . . ?
O5 C24 C25 114.6(6) . . ?
O6 C24 C25 118.7(7) . . ?
C24 C25 Cl1 118.6(6) . . ?
C24 C25 H25A 107.7 . . ?
Cl1 C25 H25A 107.7 . . ?
C24 C25 H25B 107.7 . . ?
Cl1 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
O3 C26 O4 126.1(6) . . ?
O3 C26 C27 120.4(5) . . ?
O4 C26 C27 113.4(5) . . ?
C26 C27 Cl2 115.2(5) . . ?
C26 C27 H27A 108.5 . . ?
Cl2 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
Cl2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C54 O36 H36 109.5 . . ?
O36 C54 H54A 109.5 . . ?
O36 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O36 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H19O O18 H18O 96(7) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.74
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.120
_vrf_PLAT031_Complex_2           
;
Problem:Refined Extinction Parameter within Range ...... 1.250 Sigma
RESPONSE: The extinction was refined and it's value and corresponding
s.u. are reported.
;
_vrf_PLAT414_Complex_2           
;
Problem:Short Intra D-H..H-X H36 .. H54C .. 1.88 Ang.
RESPONSE: Cl atoms are disordered.
;
####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1007137'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H70 Cl Mn4 N7 O17 S3'
_chemical_formula_weight         1392.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   11.9220(9)
_cell_length_b                   12.4025(9)
_cell_length_c                   42.763(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.768(2)
_cell_angle_gamma                90.00
_cell_volume                     6279.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5680
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      18.83

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79807
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         26.43
_reflns_number_total             12849
_reflns_number_gt                6961
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick,1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'

_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.
;

_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)+(0.1077P)²+10.5945P] 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         12849
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.1183(4) 0.1042(4) -0.02528(9) 0.1435(14) Uani 1 1 d . . .
O16 O 0.6654(6) 0.4693(6) 0.0827(2) 0.133(3) Uani 1 1 d . . .
C53 C 0.5770(7) 0.1877(6) 0.0785(2) 0.070(2) Uani 1 1 d . . .
H53A H 0.6450 0.1955 0.0928 0.105 Uiso 1 1 calc R . .
H53B H 0.5132 0.1842 0.0903 0.105 Uiso 1 1 calc R . .
H53C H 0.5689 0.2484 0.0645 0.105 Uiso 1 1 calc R . .
C55 C 0.3850(8) 0.3774(7) 0.1608(3) 0.102(4) Uani 1 1 d . . .
H55A H 0.4128 0.3732 0.1406 0.152 Uiso 1 1 calc R . .
H55B H 0.4413 0.3501 0.1767 0.152 Uiso 1 1 calc R . .
H55C H 0.3686 0.4511 0.1653 0.152 Uiso 1 1 calc R . .
O15 O 0.8096(8) 0.3691(7) 0.0730(3) 0.182(5) Uani 1 1 d . . .
C52 C 0.6346(9) -0.3505(9) 0.1504(2) 0.108(4) Uani 1 1 d . . .
H52A H 0.5597 -0.3678 0.1549 0.162 Uiso 1 1 calc R . .
H52B H 0.6861 -0.3553 0.1694 0.162 Uiso 1 1 calc R . .
H52C H 0.6572 -0.4003 0.1351 0.162 Uiso 1 1 calc R . .
O18 O 0.8444(10) 0.5082(17) 0.1004(3) 0.288(11) Uani 1 1 d . . .
C56 C 0.2527(17) 0.3105(9) 0.1947(3) 0.232(12) Uani 1 1 d . . .
H56A H 0.1855 0.2736 0.1992 0.348 Uiso 1 1 calc R . .
H56B H 0.2479 0.3851 0.2004 0.348 Uiso 1 1 calc R . .
H56C H 0.3174 0.2783 0.2066 0.348 Uiso 1 1 calc R . .
O17 O 0.7968(10) 0.5287(12) 0.0528(4) 0.253(8) Uani 1 1 d . . .
O20 O 0.1684(8) 0.0443(8) 0.00125(18) 0.150(4) Uani 1 1 d . . .
C58 C 0.0196(10) 0.1943(14) -0.0114(3) 0.161(6) Uani 1 1 d . . .
H58A H -0.0389 0.1539 -0.0031 0.242 Uiso 1 1 calc R . .
H58B H -0.0132 0.2387 -0.0285 0.242 Uiso 1 1 calc R . .
H58C H 0.0573 0.2391 0.0048 0.242 Uiso 1 1 calc R . .
C57 C 0.1930(13) 0.1947(9) -0.0184(6) 0.319(18) Uani 1 1 d . . .
H57A H 0.2635 0.1807 -0.0264 0.479 Uiso 1 1 calc R . .
H57B H 0.2060 0.2053 0.0040 0.479 Uiso 1 1 calc R . .
H57C H 0.1591 0.2583 -0.0282 0.479 Uiso 1 1 calc R . .
Mn2 Mn 0.23354(8) 0.09610(7) 0.10917(2) 0.0394(3) Uani 1 1 d . . .
Mn1 Mn 0.45107(8) -0.09615(7) 0.11102(2) 0.0383(2) Uani 1 1 d . . .
Mn3 Mn 0.44369(8) 0.06386(7) 0.16328(2) 0.0383(3) Uani 1 1 d . . .
Mn4 Mn 0.22933(8) -0.13508(8) 0.16265(2) 0.0406(3) Uani 1 1 d . . .
S1 S 0.58432(16) 0.06839(16) 0.05655(5) 0.0590(5) Uani 1 1 d . . .
S2 S 0.2639(2) 0.30156(17) 0.16013(6) 0.0787(7) Uani 1 1 d . . .
O6 O 0.3767(3) 0.0325(3) 0.12102(9) 0.0378(10) Uani 1 1 d . . .
O3 O 0.5432(4) -0.0708(3) 0.14921(10) 0.0425(10) Uani 1 1 d . . .
O8 O 0.1563(3) -0.0139(3) 0.12846(11) 0.0443(11) Uani 1 1 d . . .
O2 O 0.3415(3) -0.0309(3) 0.18223(10) 0.0413(10) Uani 1 1 d . . .
O1 O 0.5405(4) 0.1724(4) 0.15174(11) 0.0516(12) Uani 1 1 d . . .
O5 O 0.2963(4) 0.2191(4) 0.09162(12) 0.0554(13) Uani 1 1 d . . .
N4 N 0.1302(4) -0.2613(4) 0.14811(13) 0.0452(13) Uani 1 1 d . . .
O10 O 0.3639(4) -0.1350(3) 0.07227(10) 0.0469(11) Uani 1 1 d . . .
O11 O 0.3239(3) -0.1911(3) 0.13446(10) 0.0430(10) Uani 1 1 d . . .
N1 N 0.5518(4) -0.2230(4) 0.10870(13) 0.0448(13) Uani 1 1 d . . .
O9 O 0.1971(4) 0.0093(4) 0.06319(11) 0.0569(13) Uani 1 1 d . . .
N3 N 0.5072(5) 0.0841(4) 0.20824(12) 0.0460(13) Uani 1 1 d . . .
O4 O 0.2926(4) 0.1834(3) 0.15891(12) 0.0544(12) Uani 1 1 d . . .
O12 O 0.1199(4) -0.0861(4) 0.18747(12) 0.0546(12) Uani 1 1 d . . .
N2 N 0.0803(4) 0.1640(4) 0.10287(13) 0.0435(13) Uani 1 1 d . . .
N6 N 0.2713(5) -0.3405(5) 0.20576(14) 0.0566(16) Uani 1 1 d . . .
O7 O 0.5759(4) -0.0228(4) 0.07973(12) 0.0639(14) Uani 1 1 d . . .
C18 C 0.0513(6) -0.2978(6) 0.16324(18) 0.0559(19) Uani 1 1 d . . .
H18 H 0.0201 -0.3640 0.1569 0.067 Uiso 1 1 calc R . .
C10 C -0.0025(8) 0.1435(7) 0.1522(2) 0.087(3) Uani 1 1 d . . .
H10A H 0.0729 0.1374 0.1627 0.131 Uiso 1 1 calc R . .
H10B H -0.0529 0.1013 0.1632 0.131 Uiso 1 1 calc R . .
H10C H -0.0257 0.2176 0.1519 0.131 Uiso 1 1 calc R . .
C23 C 0.3893(6) -0.2050(5) 0.05026(15) 0.0424(15) Uani 1 1 d . . .
C27 C 0.5021(7) -0.3451(6) 0.03058(19) 0.059(2) Uani 1 1 d . . .
H27 H 0.5641 -0.3910 0.0334 0.071 Uiso 1 1 calc R . .
C11 C 0.0383(5) -0.0120(5) 0.11854(19) 0.0531(18) Uani 1 1 d . . .
H11A H -0.0007 -0.0555 0.1327 0.064 Uiso 1 1 calc R . .
H11B H 0.0235 -0.0428 0.0976 0.064 Uiso 1 1 calc R . .
C30 C 0.6362(6) -0.2354(6) 0.13729(17) 0.057(2) Uani 1 1 d . . .
C2 C 0.1291(6) 0.3128(5) 0.07009(16) 0.0498(17) Uani 1 1 d . . .
C33 C 0.6252(6) 0.2257(5) 0.16789(17) 0.0477(16) Uani 1 1 d . . .
N5 N 0.3031(5) -0.2519(5) 0.20239(15) 0.0628(17) Uani 1 1 d . . .
C26 C 0.4335(7) -0.3478(6) 0.00250(19) 0.063(2) Uani 1 1 d . . .
H26 H 0.4489 -0.3942 -0.0135 0.076 Uiso 1 1 calc R . .
C1 C 0.2462(6) 0.2964(5) 0.07398(17) 0.0533(18) Uani 1 1 d . . .
C20 C 0.1490(7) -0.4428(6) 0.1221(2) 0.070(2) Uani 1 1 d . . .
H20A H 0.1830 -0.4733 0.1416 0.105 Uiso 1 1 calc R . .
H20B H 0.1799 -0.4767 0.1049 0.105 Uiso 1 1 calc R . .
H20C H 0.0688 -0.4545 0.1201 0.105 Uiso 1 1 calc R . .
C22 C 0.3014(6) -0.3014(5) 0.12674(17) 0.0499(17) Uani 1 1 d . . .
H22A H 0.3355 -0.3472 0.1436 0.060 Uiso 1 1 calc R . .
H22B H 0.3339 -0.3199 0.1077 0.060 Uiso 1 1 calc R . .
C7 C 0.0533(6) 0.2477(5) 0.08575(17) 0.0500(17) Uani 1 1 d . . .
H7 H -0.0224 0.2677 0.0833 0.060 Uiso 1 1 calc R . .
C28 C 0.4817(6) -0.2757(5) 0.05506(16) 0.0473(16) Uani 1 1 d . . .
C39 C 0.4495(6) 0.0190(6) 0.23130(16) 0.0525(18) Uani 1 1 d . . .
C3 C 0.0828(7) 0.3978(6) 0.05043(19) 0.065(2) Uani 1 1 d . . .
H3 H 0.0051 0.4093 0.0482 0.078 Uiso 1 1 calc R . .
C40 C 0.3315(6) -0.0007(6) 0.21384(15) 0.0487(17) Uani 1 1 d . . .
H40A H 0.2940 -0.0576 0.2242 0.058 Uiso 1 1 calc R . .
H40B H 0.2865 0.0643 0.2141 0.058 Uiso 1 1 calc R . .
C12 C 0.0398(6) -0.1401(7) 0.19869(17) 0.059(2) Uani 1 1 d . . .
C38 C 0.5955(6) 0.1376(6) 0.21854(17) 0.0570(19) Uani 1 1 d . . .
H38 H 0.6211 0.1309 0.2399 0.068 Uiso 1 1 calc R . .
C24 C 0.3207(6) -0.2086(6) 0.02153(15) 0.0500(17) Uani 1 1 d . . .
H24 H 0.2598 -0.1615 0.0179 0.060 Uiso 1 1 calc R . .
C25 C 0.3415(7) -0.2800(6) -0.00142(17) 0.060(2) Uani 1 1 d . . .
H25 H 0.2925 -0.2829 -0.0200 0.072 Uiso 1 1 calc R . .
C34 C 0.6824(6) 0.3051(6) 0.15272(19) 0.0585(19) Uani 1 1 d . . .
H34 H 0.6607 0.3199 0.1316 0.070 Uiso 1 1 calc R . .
C9 C -0.1244(6) 0.1081(7) 0.0999(3) 0.095(3) Uani 1 1 d . . .
H9A H -0.1224 0.0804 0.0791 0.143 Uiso 1 1 calc R . .
H9B H -0.1492 0.1818 0.0988 0.143 Uiso 1 1 calc R . .
H9C H -0.1757 0.0659 0.1106 0.143 Uiso 1 1 calc R . .
C31 C 0.5892(10) -0.1662(9) 0.1622(2) 0.131(5) Uani 1 1 d . . .
H31A H 0.5314 -0.2062 0.1715 0.157 Uiso 1 1 calc R . .
H31B H 0.6492 -0.1495 0.1789 0.157 Uiso 1 1 calc R . .
C51 C 0.6589(6) 0.2073(6) 0.20027(17) 0.0559(19) Uani 1 1 d . . .
C29 C 0.5569(6) -0.2826(6) 0.08452(17) 0.0528(18) Uani 1 1 d . . .
H29 H 0.6133 -0.3348 0.0858 0.063 Uiso 1 1 calc R . .
C35 C 0.7698(7) 0.3611(7) 0.1688(2) 0.074(2) Uani 1 1 d . . .
H35 H 0.8061 0.4140 0.1582 0.089 Uiso 1 1 calc R . .
C8 C -0.0056(6) 0.1019(6) 0.1182(2) 0.058(2) Uani 1 1 d . . .
C13 C 0.0071(6) -0.2456(7) 0.18907(18) 0.062(2) Uani 1 1 d . . .
C19 C 0.1734(6) -0.3200(5) 0.12178(16) 0.0491(17) Uani 1 1 d . . .
C6 C 0.3126(7) 0.3666(7) 0.0584(2) 0.077(3) Uani 1 1 d . . .
H6 H 0.3907 0.3588 0.0609 0.092 Uiso 1 1 calc R . .
C42 C 0.4383(8) 0.0816(7) 0.26183(17) 0.075(3) Uani 1 1 d . . .
H42A H 0.5120 0.0949 0.2727 0.113 Uiso 1 1 calc R . .
H42B H 0.3949 0.0399 0.2750 0.113 Uiso 1 1 calc R . .
H42C H 0.4009 0.1490 0.2568 0.113 Uiso 1 1 calc R . .
C50 C 0.4508(7) 0.0837(7) 0.0341(2) 0.075(2) Uani 1 1 d . . .
H50A H 0.4374 0.0240 0.0198 0.112 Uiso 1 1 calc R . .
H50B H 0.4495 0.1497 0.0223 0.112 Uiso 1 1 calc R . .
H50C H 0.3930 0.0857 0.0479 0.112 Uiso 1 1 calc R . .
C4 C 0.1479(9) 0.4619(7) 0.0350(2) 0.081(3) Uani 1 1 d . . .
H4 H 0.1158 0.5155 0.0216 0.097 Uiso 1 1 calc R . .
C16 C -0.1054(9) -0.1396(11) 0.2340(3) 0.106(4) Uani 1 1 d . . .
H16 H -0.1473 -0.1031 0.2477 0.127 Uiso 1 1 calc R . .
C21 C 0.1206(7) -0.2708(6) 0.09101(17) 0.063(2) Uani 1 1 d . . .
H21A H 0.0405 -0.2828 0.0887 0.095 Uiso 1 1 calc R . .
H21B H 0.1526 -0.3038 0.0738 0.095 Uiso 1 1 calc R . .
H21C H 0.1355 -0.1947 0.0911 0.095 Uiso 1 1 calc R . .
N7 N 0.2396(7) -0.4281(6) 0.20948(19) 0.091(3) Uani 1 1 d . . .
C41 C 0.5135(8) -0.0860(6) 0.2378(2) 0.076(2) Uani 1 1 d . . .
H41A H 0.5873 -0.0710 0.2485 0.113 Uiso 1 1 calc R . .
H41B H 0.5205 -0.1221 0.2183 0.113 Uiso 1 1 calc R . .
H41C H 0.4731 -0.1313 0.2509 0.113 Uiso 1 1 calc R . .
C37 C 0.7494(8) 0.2670(8) 0.2152(2) 0.082(3) Uani 1 1 d . . .
H37 H 0.7715 0.2550 0.2365 0.099 Uiso 1 1 calc R . .
C32 C 0.7493(8) -0.2041(10) 0.1295(2) 0.106(4) Uani 1 1 d . . .
H32A H 0.7464 -0.1320 0.1213 0.159 Uiso 1 1 calc R . .
H32B H 0.7723 -0.2527 0.1140 0.159 Uiso 1 1 calc R . .
H32C H 0.8025 -0.2073 0.1481 0.159 Uiso 1 1 calc R . .
C17 C -0.0170(7) -0.0881(8) 0.2214(2) 0.080(3) Uani 1 1 d . . .
H17 H 0.0044 -0.0189 0.2280 0.096 Uiso 1 1 calc R . .
C5 C 0.2638(9) 0.4473(8) 0.0393(2) 0.091(3) Uani 1 1 d . . .
H5 H 0.3096 0.4928 0.0290 0.110 Uiso 1 1 calc R . .
C14 C -0.0775(8) -0.2986(9) 0.2034(2) 0.088(3) Uani 1 1 d . . .
H14 H -0.0981 -0.3689 0.1976 0.106 Uiso 1 1 calc R . .
C15 C -0.1297(9) -0.2456(12) 0.2259(3) 0.112(4) Uani 1 1 d . . .
H15 H -0.1831 -0.2822 0.2361 0.134 Uiso 1 1 calc R . .
C36 C 0.8059(8) 0.3412(8) 0.2001(2) 0.087(3) Uani 1 1 d . . .
H36 H 0.8673 0.3780 0.2105 0.105 Uiso 1 1 calc R . .
Cl1 Cl 0.7809(2) 0.47180(17) 0.07715(6) 0.0755(6) Uani 1 1 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
S3 O20 1.427(8) . ?
S3 C57 1.442(13) . ?
S3 C58 1.774(12) . ?
O16 Cl1 1.426(7) . ?
C53 S1 1.761(8) . ?
C55 S2 1.721(9) . ?
O15 Cl1 1.335(8) . ?
C52 C30 1.534(12) . ?
O18 Cl1 1.261(11) . ?
C56 S2 1.503(15) . ?
O17 Cl1 1.291(10) . ?
Mn2 O8 1.889(4) . ?
Mn2 O5 1.893(4) . ?
Mn2 O6 1.894(4) . ?
Mn2 N2 2.000(5) . ?
Mn2 O9 2.239(5) . ?
Mn2 O4 2.417(5) . ?
Mn2 Mn3 3.2286(14) . ?
Mn1 O3 1.884(4) . ?
Mn1 O6 1.899(4) . ?
Mn1 O10 1.911(4) . ?
Mn1 N1 1.989(5) . ?
Mn1 O11 2.247(4) . ?
Mn1 O7 2.302(5) . ?
Mn1 Mn3 2.9978(13) . ?
Mn3 O1 1.877(5) . ?
Mn3 O6 1.927(4) . ?
Mn3 O2 1.938(4) . ?
Mn3 N3 1.998(5) . ?
Mn3 O3 2.174(4) . ?
Mn3 O4 2.324(4) . ?
Mn4 O12 1.877(5) . ?
Mn4 O11 1.878(4) . ?
Mn4 O2 1.973(4) . ?
Mn4 N4 2.016(5) . ?
Mn4 O8 2.203(4) . ?
Mn4 N5 2.325(6) . ?
S1 O7 1.515(5) . ?
S1 C50 1.770(8) . ?
S2 O4 1.507(5) . ?
O3 C31 1.393(10) . ?
O8 C11 1.421(7) . ?
O2 C40 1.421(7) . ?
O1 C33 1.330(8) . ?
O5 C1 1.318(8) . ?
N4 C18 1.284(8) . ?
N4 C19 1.483(9) . ?
O10 C23 1.341(7) . ?
O11 C22 1.425(7) . ?
N1 C29 1.278(8) . ?
N1 C30 1.497(9) . ?
N3 C38 1.278(8) . ?
N3 C39 1.503(8) . ?
O12 C12 1.303(8) . ?
N2 C7 1.289(8) . ?
N2 C8 1.493(8) . ?
N6 N7 1.167(9) . ?
N6 N5 1.177(8) . ?
C18 C13 1.433(11) . ?
C10 C8 1.537(12) . ?
C23 C24 1.394(9) . ?
C23 C28 1.404(9) . ?
C27 C26 1.371(11) . ?
C27 C28 1.398(9) . ?
C11 C8 1.507(9) . ?
C30 C32 1.479(11) . ?
C30 C31 1.526(11) . ?
C2 C1 1.401(10) . ?
C2 C3 1.419(9) . ?
C2 C7 1.436(9) . ?
C33 C34 1.400(9) . ?
C33 C51 1.414(10) . ?
C26 C25 1.377(11) . ?
C1 C6 1.398(10) . ?
C20 C19 1.552(9) . ?
C22 C19 1.533(9) . ?
C28 C29 1.460(10) . ?
C39 C41 1.518(10) . ?
C39 C40 1.532(10) . ?
C39 C42 1.538(10) . ?
C3 C4 1.338(11) . ?
C12 C17 1.404(11) . ?
C12 C13 1.411(11) . ?
C38 C51 1.438(10) . ?
C24 C25 1.366(9) . ?
C34 C35 1.367(11) . ?
C9 C8 1.537(10) . ?
C51 C37 1.400(10) . ?
C35 C36 1.381(12) . ?
C13 C14 1.404(11) . ?
C19 C21 1.518(9) . ?
C6 C5 1.376(11) . ?
C4 C5 1.384(13) . ?
C16 C15 1.381(15) . ?
C16 C17 1.395(12) . ?
C37 C36 1.350(12) . ?
C14 C15 1.376(14) . ?

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
O20 S3 C57 93.0(8) . . ?
O20 S3 C58 107.2(7) . . ?
C57 S3 C58 81.9(10) . . ?
O8 Mn2 O5 172.3(2) . . ?
O8 Mn2 O6 93.02(18) . . ?
O5 Mn2 O6 93.23(18) . . ?
O8 Mn2 N2 83.0(2) . . ?
O5 Mn2 N2 90.3(2) . . ?
O6 Mn2 N2 172.3(2) . . ?
O8 Mn2 O9 88.98(19) . . ?
O5 Mn2 O9 94.8(2) . . ?
O6 Mn2 O9 96.31(17) . . ?
N2 Mn2 O9 90.3(2) . . ?
O8 Mn2 O4 92.62(18) . . ?
O5 Mn2 O4 84.3(2) . . ?
O6 Mn2 O4 77.96(16) . . ?
N2 Mn2 O4 95.55(19) . . ?
O9 Mn2 O4 174.12(17) . . ?
O8 Mn2 Mn3 88.56(13) . . ?
O5 Mn2 Mn3 94.28(15) . . ?
O6 Mn2 Mn3 32.66(12) . . ?
N2 Mn2 Mn3 140.16(17) . . ?
O9 Mn2 Mn3 128.57(12) . . ?
O4 Mn2 Mn3 45.88(11) . . ?
O3 Mn1 O6 84.52(17) . . ?
O3 Mn1 O10 174.62(18) . . ?
O6 Mn1 O10 100.75(18) . . ?
O3 Mn1 N1 83.2(2) . . ?
O6 Mn1 N1 167.7(2) . . ?
O10 Mn1 N1 91.6(2) . . ?
O3 Mn1 O11 93.21(17) . . ?
O6 Mn1 O11 88.98(16) . . ?
O10 Mn1 O11 85.87(18) . . ?
N1 Mn1 O11 92.91(19) . . ?
O3 Mn1 O7 94.97(19) . . ?
O6 Mn1 O7 98.64(18) . . ?
O10 Mn1 O7 85.3(2) . . ?
N1 Mn1 O7 81.3(2) . . ?
O11 Mn1 O7 169.31(18) . . ?
O3 Mn1 Mn3 46.26(12) . . ?
O6 Mn1 Mn3 38.76(12) . . ?
O10 Mn1 Mn3 138.81(13) . . ?
N1 Mn1 Mn3 129.18(16) . . ?
O11 Mn1 Mn3 86.20(11) . . ?
O7 Mn1 Mn3 104.44(14) . . ?
O1 Mn3 O6 95.64(19) . . ?
O1 Mn3 O2 168.94(19) . . ?
O6 Mn3 O2 93.33(17) . . ?
O1 Mn3 N3 89.3(2) . . ?
O6 Mn3 N3 174.9(2) . . ?
O2 Mn3 N3 81.9(2) . . ?
O1 Mn3 O3 96.06(19) . . ?
O6 Mn3 O3 76.42(16) . . ?
O2 Mn3 O3 92.31(17) . . ?
N3 Mn3 O3 101.85(19) . . ?
O1 Mn3 O4 90.91(19) . . ?
O6 Mn3 O4 79.73(17) . . ?
O2 Mn3 O4 84.33(17) . . ?
N3 Mn3 O4 101.5(2) . . ?
O3 Mn3 O4 155.67(17) . . ?
O1 Mn3 Mn1 101.89(15) . . ?
O6 Mn3 Mn1 38.08(12) . . ?
O2 Mn3 Mn1 89.16(12) . . ?
N3 Mn3 Mn1 139.42(16) . . ?
O3 Mn3 Mn1 38.77(11) . . ?
O4 Mn3 Mn1 116.95(13) . . ?
O1 Mn3 Mn2 99.91(14) . . ?
O6 Mn3 Mn2 32.02(11) . . ?
O2 Mn3 Mn2 84.38(13) . . ?
N3 Mn3 Mn2 148.04(16) . . ?
O3 Mn3 Mn2 107.44(11) . . ?
O4 Mn3 Mn2 48.29(12) . . ?
Mn1 Mn3 Mn2 68.67(3) . . ?
O12 Mn4 O11 172.9(2) . . ?
O12 Mn4 O2 91.70(19) . . ?
O11 Mn4 O2 94.94(18) . . ?
O12 Mn4 N4 90.2(2) . . ?
O11 Mn4 N4 83.7(2) . . ?
O2 Mn4 N4 169.4(2) . . ?
O12 Mn4 O8 84.71(19) . . ?
O11 Mn4 O8 92.69(18) . . ?
O2 Mn4 O8 91.74(17) . . ?
N4 Mn4 O8 98.83(19) . . ?
O12 Mn4 N5 90.9(2) . . ?
O11 Mn4 N5 92.0(2) . . ?
O2 Mn4 N5 85.3(2) . . ?
N4 Mn4 N5 84.2(2) . . ?
O8 Mn4 N5 174.7(2) . . ?
O7 S1 C53 105.5(4) . . ?
O7 S1 C50 108.1(4) . . ?
C53 S1 C50 95.8(4) . . ?
C56 S2 O4 98.8(5) . . ?
C56 S2 C55 96.7(7) . . ?
O4 S2 C55 109.8(4) . . ?
Mn2 O6 Mn1 136.0(2) . . ?
Mn2 O6 Mn3 115.3(2) . . ?
Mn1 O6 Mn3 103.17(18) . . ?
C31 O3 Mn1 111.5(5) . . ?
C31 O3 Mn3 138.1(5) . . ?
Mn1 O3 Mn3 94.96(17) . . ?
C11 O8 Mn2 112.0(4) . . ?
C11 O8 Mn4 120.6(4) . . ?
Mn2 O8 Mn4 127.4(2) . . ?
C40 O2 Mn3 111.4(4) . . ?
C40 O2 Mn4 116.6(4) . . ?
Mn3 O2 Mn4 130.4(2) . . ?
C33 O1 Mn3 132.3(4) . . ?
C1 O5 Mn2 129.8(4) . . ?
C18 N4 C19 123.4(6) . . ?
C18 N4 Mn4 123.7(5) . . ?
C19 N4 Mn4 111.8(4) . . ?
C23 O10 Mn1 128.8(4) . . ?
C22 O11 Mn4 113.1(4) . . ?
C22 O11 Mn1 121.2(4) . . ?
Mn4 O11 Mn1 125.5(2) . . ?
C29 N1 C30 120.7(5) . . ?
C29 N1 Mn1 125.7(5) . . ?
C30 N1 Mn1 113.1(4) . . ?
C38 N3 C39 118.4(6) . . ?
C38 N3 Mn3 126.9(5) . . ?
C39 N3 Mn3 114.4(4) . . ?
S2 O4 Mn3 142.6(3) . . ?
S2 O4 Mn2 115.0(3) . . ?
Mn3 O4 Mn2 85.83(15) . . ?
C12 O12 Mn4 129.0(5) . . ?
C7 N2 C8 121.7(5) . . ?
C7 N2 Mn2 125.4(5) . . ?
C8 N2 Mn2 112.8(4) . . ?
N7 N6 N5 179.1(9) . . ?
S1 O7 Mn1 140.5(3) . . ?
N4 C18 C13 125.9(7) . . ?
O10 C23 C24 118.8(6) . . ?
O10 C23 C28 122.7(6) . . ?
C24 C23 C28 118.5(6) . . ?
C26 C27 C28 122.2(7) . . ?
O8 C11 C8 110.4(6) . . ?
C32 C30 N1 109.4(7) . . ?
C32 C30 C31 115.4(9) . . ?
N1 C30 C31 104.3(6) . . ?
C32 C30 C52 112.2(8) . . ?
N1 C30 C52 111.0(7) . . ?
C31 C30 C52 104.3(8) . . ?
C1 C2 C3 119.4(7) . . ?
C1 C2 C7 122.4(6) . . ?
C3 C2 C7 118.2(7) . . ?
O1 C33 C34 119.4(6) . . ?
O1 C33 C51 122.6(6) . . ?
C34 C33 C51 118.0(7) . . ?
N6 N5 Mn4 124.9(5) . . ?
C27 C26 C25 118.4(7) . . ?
O5 C1 C6 118.8(7) . . ?
O5 C1 C2 123.5(6) . . ?
C6 C1 C2 117.7(7) . . ?
O11 C22 C19 109.5(5) . . ?
N2 C7 C2 126.1(6) . . ?
C27 C28 C23 118.5(7) . . ?
C27 C28 C29 117.8(6) . . ?
C23 C28 C29 123.6(6) . . ?
N3 C39 C41 108.8(6) . . ?
N3 C39 C40 103.4(5) . . ?
C41 C39 C40 111.4(6) . . ?
N3 C39 C42 112.2(6) . . ?
C41 C39 C42 111.6(7) . . ?
C40 C39 C42 109.1(6) . . ?
C4 C3 C2 121.7(8) . . ?
O2 C40 C39 109.3(5) . . ?
O12 C12 C17 116.9(8) . . ?
O12 C12 C13 123.9(7) . . ?
C17 C12 C13 119.2(8) . . ?
N3 C38 C51 126.1(7) . . ?
C25 C24 C23 121.1(7) . . ?
C24 C25 C26 121.2(7) . . ?
C35 C34 C33 120.6(8) . . ?
O3 C31 C30 111.0(8) . . ?
C37 C51 C33 118.5(7) . . ?
C37 C51 C38 119.7(7) . . ?
C33 C51 C38 121.5(6) . . ?
N1 C29 C28 125.6(6) . . ?
C34 C35 C36 121.9(8) . . ?
N2 C8 C11 103.4(5) . . ?
N2 C8 C9 112.9(6) . . ?
C11 C8 C9 110.4(7) . . ?
N2 C8 C10 107.6(6) . . ?
C11 C8 C10 109.7(7) . . ?
C9 C8 C10 112.4(7) . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 C18 118.2(8) . . ?
C12 C13 C18 121.9(7) . . ?
N4 C19 C21 108.4(6) . . ?
N4 C19 C22 104.5(5) . . ?
C21 C19 C22 111.3(6) . . ?
N4 C19 C20 113.1(6) . . ?
C21 C19 C20 110.1(6) . . ?
C22 C19 C20 109.3(6) . . ?
C5 C6 C1 120.8(8) . . ?
C3 C4 C5 119.0(8) . . ?
C15 C16 C17 119.0(10) . . ?
C36 C37 C51 122.9(8) . . ?
C16 C17 C12 120.4(10) . . ?
C6 C5 C4 121.3(8) . . ?
C15 C14 C13 119.3(10) . . ?
C14 C15 C16 122.1(10) . . ?
C37 C36 C35 118.1(8) . . ?
O18 Cl1 O17 108.1(11) . . ?
O18 Cl1 O15 107.8(11) . . ?
O17 Cl1 O15 110.6(10) . . ?
O18 Cl1 O16 112.2(7) . . ?
O17 Cl1 O16 112.5(6) . . ?
O15 Cl1 O16 105.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.103
_vrf_PLAT214_Complex3            
;
Problem:Atom C57 (Anion/Solvent) ADP max/min Ratio  5.1 prolat
RESPONSE:C57 is disordered.
;
_vrf_PLAT230_Complex3            
;
Problem:Hirshfeld Test Diff for    S2     --  C56   ..  7.6 su
RESPONSE:The S2 and C56 atoms of solvent DMSO show positional
disorder, which could not be resolved.
;
_vrf_PLAT241_Complex3            
;
Problem:High Ueq as Compared to Neighbors for ..... C31 Check
RESPONSE:C31 is disordered.
;
_vrf_PLAT242_Complex3            
;
problem:Low Ueq as Compared to Neighbors for ..... S2 Check
RESPONSE:S2 is disordered.
;
_vrf_PLAT430_Complex3            
;
Problem:Short Inter D...A Contact O9 ..  O20  ..  2.67 Ang.
RESPONSE: O9 and O20 are disordered.
;
####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1007138'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H70 Cl2 Mn4 N4 O21 S3'
_chemical_formula_weight         1449.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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/c'

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

_cell_length_a                   11.6789(18)
_cell_length_b                   45.485(7)
_cell_length_c                   16.2162(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.030(7)
_cell_angle_gamma                90.00
_cell_volume                     6498.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7080
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      19.79

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62705
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         25.22
_reflns_number_total             11634
_reflns_number_gt                7070
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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.
;

_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)+(0.1157P)²+29.8221P] 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         11634
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.007

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 0.00122(12) -0.10493(2) 0.10174(9) 0.0342(3) Uani 1 1 d . . .
Mn2 Mn -0.39927(12) -0.10869(3) -0.08933(9) 0.0387(3) Uani 1 1 d . . .
Mn3 Mn -0.16141(12) -0.15534(2) -0.05392(9) 0.0353(3) Uani 1 1 d . . .
Mn4 Mn -0.19659(13) -0.15611(3) 0.14474(9) 0.0388(3) Uani 1 1 d . . .
Cl1 Cl 0.0996(4) -0.21102(7) 0.3768(2) 0.0808(8) Uani 1 1 d . . .
S1 S -0.5693(3) -0.16148(6) -0.2889(2) 0.0713(8) Uani 1 1 d . . .
S3 S -0.0084(3) -0.05290(5) -0.06840(19) 0.0528(6) Uani 1 1 d . . .
O10 O -0.0435(6) -0.06980(11) 0.1411(4) 0.0413(13) Uani 1 1 d . . .
O2 O -0.1691(6) -0.17477(11) 0.0502(4) 0.0384(12) Uani 1 1 d . . .
O3 O 0.0669(5) -0.13905(11) 0.0766(4) 0.0403(12) Uani 1 1 d . . .
O4 O -0.4276(6) -0.15584(13) -0.1716(4) 0.0554(16) Uani 1 1 d . . .
O12 O -0.3425(7) -0.18425(14) 0.1054(5) 0.0565(16) Uani 1 1 d . . .
O6 O -0.1967(5) -0.11696(11) -0.0253(4) 0.0353(11) Uani 1 1 d . . .
O5 O -0.4498(6) -0.09173(14) -0.2157(5) 0.0568(16) Uani 1 1 d . . .
O8 O -0.3744(5) -0.12686(12) 0.0264(4) 0.0425(13) Uani 1 1 d . . .
O9 O -0.3494(6) -0.06511(12) -0.0094(5) 0.0532(15) Uani 1 1 d . . .
O7 O 0.0631(6) -0.07383(13) 0.0258(5) 0.0547(15) Uani 1 1 d . . .
O11 O -0.0383(5) -0.12963(11) 0.2015(4) 0.0392(12) Uani 1 1 d . . .
O1 O -0.1734(6) -0.14317(12) -0.1702(4) 0.0469(14) Uani 1 1 d . . .
O18 O 0.234(2) -0.1996(4) 0.4107(15) 0.242(8) Uani 1 1 d . . .
O19 O 0.139(2) -0.2386(3) 0.3906(16) 0.248(9) Uani 1 1 d . . .
O20 O 0.0897(16) -0.1994(3) 0.4528(9) 0.167(5) Uani 1 1 d . . .
O13 O -0.0019(17) -0.2002(4) 0.2808(8) 0.257(11) Uani 1 1 d . . .
N1 N 0.2227(7) -0.10117(13) 0.2315(5) 0.0359(14) Uani 1 1 d . . .
N2 N -0.6144(7) -0.10533(15) -0.1533(5) 0.0444(16) Uani 1 1 d . . .
N3 N -0.1194(7) -0.19628(14) -0.0720(5) 0.0409(15) Uani 1 1 d . . .
N4 N -0.1681(7) -0.14486(15) 0.2765(5) 0.0389(15) Uani 1 1 d . . .
C1 C -0.5670(9) -0.0747(2) -0.2887(7) 0.050(2) Uani 1 1 d . . .
C2 C -0.5619(13) -0.0590(3) -0.3607(8) 0.088(4) Uani 1 1 d . . .
H2 H -0.4792 -0.0610 -0.3568 0.106 Uiso 1 1 calc R . .
C3 C -0.6809(14) -0.0403(3) -0.4379(10) 0.103(5) Uani 1 1 d . . .
H3 H -0.6758 -0.0299 -0.4847 0.123 Uiso 1 1 calc R . .
C4 C -0.8046(13) -0.0369(3) -0.4470(9) 0.081(3) Uani 1 1 d . . .
H4 H -0.8816 -0.0238 -0.4977 0.098 Uiso 1 1 calc R . .
C5 C -0.8136(11) -0.0531(2) -0.3798(8) 0.065(3) Uani 1 1 d . . .
H5 H -0.8996 -0.0515 -0.3876 0.078 Uiso 1 1 calc R . .
C6 C -0.6957(9) -0.07194(19) -0.2998(6) 0.050(2) Uani 1 1 d . . .
C7 C -0.7156(8) -0.08861(18) -0.2347(7) 0.046(2) Uani 1 1 d . . .
H7 H -0.8092 -0.0873 -0.2526 0.055 Uiso 1 1 calc R . .
C8 C -0.6461(9) -0.1214(2) -0.0906(7) 0.054(2) Uani 1 1 d . . .
C9 C -0.6842(12) -0.1542(2) -0.1320(9) 0.074(3) Uani 1 1 d . . .
H9A H -0.5976 -0.1630 -0.1171 0.112 Uiso 1 1 calc R . .
H9B H -0.7688 -0.1545 -0.2093 0.112 Uiso 1 1 calc R . .
H9C H -0.7096 -0.1649 -0.0950 0.112 Uiso 1 1 calc R . .
C10 C -0.7709(10) -0.1084(3) -0.0965(8) 0.072(3) Uani 1 1 d . . .
H10A H -0.7543 -0.0877 -0.0824 0.108 Uiso 1 1 calc R . .
H10B H -0.7699 -0.1176 -0.0428 0.108 Uiso 1 1 calc R . .
H10C H -0.8675 -0.1117 -0.1680 0.108 Uiso 1 1 calc R . .
C11 C -0.4954(9) -0.1206(2) 0.0252(7) 0.049(2) Uani 1 1 d . . .
H11A H -0.4805 -0.1012 0.0563 0.059 Uiso 1 1 calc R . .
H11B H -0.4955 -0.1349 0.0694 0.059 Uiso 1 1 calc R . .
C12 C -0.1444(9) -0.15698(18) -0.2270(6) 0.0439(19) Uani 1 1 d . . .
C13 C -0.1687(10) -0.1421(2) -0.3129(7) 0.053(2) Uani 1 1 d . . .
H13 H -0.2072 -0.1230 -0.3300 0.063 Uiso 1 1 calc R . .
C14 C -0.1368(12) -0.1550(2) -0.3722(8) 0.067(3) Uani 1 1 d . . .
H14 H -0.1508 -0.1444 -0.4273 0.080 Uiso 1 1 calc R . .
C15 C -0.0836(13) -0.1839(3) -0.3509(9) 0.076(3) Uani 1 1 d . . .
H15 H -0.0617 -0.1927 -0.3909 0.091 Uiso 1 1 calc R . .
C16 C -0.0645(13) -0.1987(2) -0.2694(9) 0.077(3) Uani 1 1 d . . .
H16 H -0.0297 -0.2180 -0.2547 0.092 Uiso 1 1 calc R . .
C17 C -0.0954(10) -0.18603(19) -0.2074(7) 0.048(2) Uani 1 1 d . . .
C18 C -0.0862(10) -0.20407(18) -0.1309(7) 0.049(2) Uani 1 1 d . . .
H18 H -0.0530 -0.2233 -0.1227 0.059 Uiso 1 1 calc R . .
C19 C -0.1168(9) -0.21873(18) -0.0029(7) 0.049(2) Uani 1 1 d . . .
C20 C -0.2077(9) -0.20519(17) 0.0224(7) 0.048(2) Uani 1 1 d . . .
H20A H -0.3151 -0.2070 -0.0406 0.057 Uiso 1 1 calc R . .
H20B H -0.1878 -0.2156 0.0830 0.057 Uiso 1 1 calc R . .
C21 C 0.0492(10) -0.2245(2) 0.1019(8) 0.063(3) Uani 1 1 d . . .
H21A H 0.0931 -0.2066 0.1431 0.095 Uiso 1 1 calc R . .
H21B H 0.1064 -0.2313 0.0823 0.095 Uiso 1 1 calc R . .
H21C H 0.0511 -0.2391 0.1454 0.095 Uiso 1 1 calc R . .
C22 C 0.0505(9) -0.04813(18) 0.2049(6) 0.0429(19) Uani 1 1 d . . .
C23 C -0.0102(11) -0.02173(18) 0.2055(7) 0.052(2) Uani 1 1 d . . .
H23 H -0.1147 -0.0196 0.1613 0.063 Uiso 1 1 calc R . .
C24 C 0.0841(14) 0.0012(2) 0.2712(9) 0.065(3) Uani 1 1 d . . .
H24 H 0.0419 0.0184 0.2721 0.078 Uiso 1 1 calc R . .
C25 C 0.2398(13) -0.0007(2) 0.3359(8) 0.064(3) Uani 1 1 d . . .
H25 H 0.3015 0.0153 0.3774 0.077 Uiso 1 1 calc R . .
C26 C 0.3021(11) -0.02664(19) 0.3379(7) 0.055(2) Uani 1 1 d . . .
H26 H 0.4069 -0.0282 0.3821 0.066 Uiso 1 1 calc R . .
C27 C 0.2099(9) -0.05097(17) 0.2741(6) 0.0433(19) Uani 1 1 d . . .
C28 C 0.2874(9) -0.07764(18) 0.2861(6) 0.0427(19) Uani 1 1 d . . .
H28 H 0.3929 -0.0776 0.3377 0.051 Uiso 1 1 calc R . .
C29 C 0.3140(8) -0.12706(17) 0.2478(6) 0.0386(18) Uani 1 1 d . . .
C30 C 0.3950(10) -0.1188(2) 0.2080(8) 0.058(2) Uani 1 1 d . . .
H30A H 0.4680 -0.1037 0.2541 0.087 Uiso 1 1 calc R . .
H30B H 0.3228 -0.1117 0.1343 0.087 Uiso 1 1 calc R . .
H30C H 0.4459 -0.1358 0.2103 0.087 Uiso 1 1 calc R . .
C31 C 0.4216(10) -0.1368(2) 0.3685(7) 0.055(2) Uani 1 1 d . . .
H31A H 0.3666 -0.1376 0.3936 0.083 Uiso 1 1 calc R . .
H31B H 0.5036 -0.1231 0.4121 0.083 Uiso 1 1 calc R . .
H31C H 0.4615 -0.1560 0.3751 0.083 Uiso 1 1 calc R . .
C32 C 0.1970(9) -0.15138(19) 0.1784(7) 0.049(2) Uani 1 1 d . . .
H32A H 0.2406 -0.1668 0.1650 0.059 Uiso 1 1 calc R . .
H32B H 0.1674 -0.1599 0.2168 0.059 Uiso 1 1 calc R . .
C34 C -0.3959(10) -0.19221(19) 0.1526(7) 0.050(2) Uani 1 1 d . . .
C35 C -0.5108(11) -0.2132(2) 0.1004(9) 0.064(3) Uani 1 1 d . . .
H35 H -0.5471 -0.2212 0.0343 0.077 Uiso 1 1 calc R . .
C36 C -0.5708(12) -0.2222(2) 0.1459(11) 0.073(3) Uani 1 1 d . . .
H36 H -0.6485 -0.2360 0.1092 0.088 Uiso 1 1 calc R . .
C37 C -0.5195(12) -0.2113(2) 0.2443(10) 0.072(3) Uani 1 1 d . . .
H37 H -0.5618 -0.2176 0.2739 0.087 Uiso 1 1 calc R . .
C38 C -0.4055(10) -0.1911(2) 0.2973(8) 0.056(2) Uani 1 1 d . . .
H38 H -0.3681 -0.1839 0.3647 0.067 Uiso 1 1 calc R . .
C39 C -0.3427(9) -0.18077(19) 0.2518(7) 0.048(2) Uani 1 1 d . . .
C40 C -0.2305(9) -0.15803(18) 0.3090(7) 0.046(2) Uani 1 1 d . . .
H40 H -0.1995 -0.1522 0.3759 0.056 Uiso 1 1 calc R . .
C41 C -0.0605(9) -0.12017(18) 0.3382(6) 0.0439(19) Uani 1 1 d . . .
C42 C 0.0324(10) -0.1219(2) 0.4610(7) 0.061(3) Uani 1 1 d . . .
H42A H 0.0673 -0.1417 0.4855 0.092 Uiso 1 1 calc R . .
H42B H -0.0296 -0.1161 0.4777 0.092 Uiso 1 1 calc R . .
H42C H 0.1180 -0.1089 0.4974 0.092 Uiso 1 1 calc R . .
C45 C 0.0449(9) -0.12294(19) 0.3141(6) 0.044(2) Uani 1 1 d . . .
H45A H 0.0997 -0.1046 0.3323 0.053 Uiso 1 1 calc R . .
H45B H 0.1186 -0.1384 0.3592 0.053 Uiso 1 1 calc R . .
C46 C -0.1487(10) -0.0913(2) 0.2914(7) 0.056(2) Uani 1 1 d . . .
H46A H -0.1966 -0.0898 0.2158 0.084 Uiso 1 1 calc R . .
H46B H -0.0802 -0.0751 0.3312 0.084 Uiso 1 1 calc R . .
H46C H -0.2247 -0.0909 0.2979 0.084 Uiso 1 1 calc R . .
C53 C -0.1933(12) -0.2477(2) -0.0653(8) 0.067(3) Uani 1 1 d . . .
H53A H -0.1230 -0.2592 -0.0636 0.100 Uiso 1 1 calc R . .
H53B H -0.2810 -0.2434 -0.1398 0.100 Uiso 1 1 calc R . .
H53C H -0.2237 -0.2584 -0.0315 0.100 Uiso 1 1 calc R . .
C55 C -0.1467(14) -0.0324(2) -0.0790(9) 0.083(3) Uani 1 1 d . . .
H55A H -0.1000 -0.0230 -0.0104 0.124 Uiso 1 1 calc R . .
H55B H -0.2256 -0.0453 -0.0975 0.124 Uiso 1 1 calc R . .
H55C H -0.1894 -0.0177 -0.1349 0.124 Uiso 1 1 calc R . .
C56 C -0.1329(11) -0.0740(2) -0.1882(7) 0.063(3) Uani 1 1 d . . .
H56A H -0.0755 -0.0880 -0.1928 0.095 Uiso 1 1 calc R . .
H56B H -0.1882 -0.0613 -0.2508 0.095 Uiso 1 1 calc R . .
H56C H -0.2027 -0.0844 -0.1861 0.095 Uiso 1 1 calc R . .
C57 C -0.5340(15) -0.1528(4) -0.3738(9) 0.127(6) Uani 1 1 d . . .
H57A H -0.4955 -0.1331 -0.3590 0.190 Uiso 1 1 calc R . .
H57B H -0.6265 -0.1542 -0.4486 0.190 Uiso 1 1 calc R . .
H57C H -0.4605 -0.1662 -0.3612 0.190 Uiso 1 1 calc R . .
C58 C -0.591(3) -0.2001(3) -0.2997(13) 0.245(16) Uani 1 1 d . . .
H58A H -0.5821 -0.2074 -0.2402 0.368 Uiso 1 1 calc R . .
H58B H -0.5135 -0.2087 -0.2969 0.368 Uiso 1 1 calc R . .
H58C H -0.6891 -0.2050 -0.3678 0.368 Uiso 1 1 calc R . .
S6 S -0.5505(9) -0.02028(17) 0.0849(6) 0.199(3) Uiso 1 1 d . . .
C61 C -0.525(3) -0.0422(4) 0.030(2) 0.205(12) Uani 1 1 d . . .
H61A H -0.6140 -0.0544 -0.0177 0.308 Uiso 1 1 calc R . .
H61B H -0.4395 -0.0543 0.0837 0.308 Uiso 1 1 calc R . .
H61C H -0.5068 -0.0321 -0.0125 0.308 Uiso 1 1 calc R . .
C62 C -0.561(2) -0.0378(4) 0.1742(16) 0.179(9) Uani 1 1 d . . .
H62A H -0.5603 -0.0234 0.2178 0.269 Uiso 1 1 calc R . .
H62B H -0.4751 -0.0506 0.2210 0.269 Uiso 1 1 calc R . .
H62C H -0.6527 -0.0491 0.1336 0.269 Uiso 1 1 calc R . .
Cl3 Cl -0.2374(3) -0.06895(6) 0.51574(19) 0.0620(6) Uani 1 1 d . . .
O21 O -0.0956(8) -0.0720(2) 0.6212(6) 0.106(3) Uani 1 1 d . . .
O15 O -0.2364(17) -0.0428(3) 0.4721(11) 0.176(5) Uani 1 1 d . . .
O16 O -0.2641(12) -0.0930(2) 0.4513(8) 0.119(3) Uani 1 1 d . . .
O17 O -0.3491(8) -0.0689(2) 0.5279(6) 0.095(3) Uani 1 1 d . . .
O33B O -0.4727(17) -0.0016(3) 0.1893(13) 0.192(6) Uiso 1 1 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 1.890(5) . ?
Mn1 O6 1.906(5) . ?
Mn1 O10 1.916(5) . ?
Mn1 N1 2.000(6) . ?
Mn1 O11 2.252(5) . ?
Mn1 O7 2.282(6) . ?
Mn1 Mn3 2.9904(16) . ?
Mn2 O5 1.886(6) . ?
Mn2 O8 1.891(5) . ?
Mn2 O6 1.895(5) . ?
Mn2 N2 1.997(6) . ?
Mn2 O9 2.227(6) . ?
Mn2 O4 2.431(6) . ?
Mn2 Mn3 3.2334(16) . ?
Mn3 O1 1.881(5) . ?
Mn3 O6 1.919(5) . ?
Mn3 O2 1.959(5) . ?
Mn3 N3 1.996(6) . ?
Mn3 O3 2.175(5) . ?
Mn3 O4 2.349(6) . ?
Mn4 O11 1.866(5) . ?
Mn4 O12 1.876(6) . ?
Mn4 O2 1.955(5) . ?
Mn4 N4 2.001(6) . ?
Mn4 O8 2.129(5) . ?
Cl1 O13 1.284(11) . ?
Cl1 O19 1.303(13) . ?
Cl1 O18 1.385(15) . ?
Cl1 O20 1.413(11) . ?
S1 O4 1.513(6) . ?
S1 C57 1.722(13) . ?
S1 C58 1.765(15) . ?
S3 O7 1.504(6) . ?
S3 C56 1.762(9) . ?
S3 C55 1.774(11) . ?
O10 C22 1.325(9) . ?
O2 C20 1.433(9) . ?
O3 C32 1.434(9) . ?
O12 C34 1.317(10) . ?
O5 C1 1.322(9) . ?
O8 C11 1.429(9) . ?
O11 C45 1.428(8) . ?
O1 C12 1.329(9) . ?
N1 C28 1.274(9) . ?
N1 C29 1.491(9) . ?
N2 C7 1.292(10) . ?
N2 C8 1.483(11) . ?
N3 C18 1.294(10) . ?
N3 C19 1.502(10) . ?
N4 C40 1.293(10) . ?
N4 C41 1.480(10) . ?
C1 C6 1.397(12) . ?
C1 C2 1.404(13) . ?
C2 C3 1.390(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.438(12) . ?
C7 H7 0.9300 . ?
C8 C11 1.512(11) . ?
C8 C10 1.518(12) . ?
C8 C9 1.572(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.391(11) . ?
C12 C13 1.400(11) . ?
C13 C14 1.372(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.431(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.500(12) . ?
C19 C21 1.545(12) . ?
C19 C53 1.539(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.398(11) . ?
C22 C27 1.414(11) . ?
C23 C24 1.375(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.411(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.448(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.501(11) . ?
C29 C32 1.529(11) . ?
C29 C31 1.542(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 C35 1.392(12) . ?
C34 C39 1.391(12) . ?
C35 C36 1.371(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.420(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.432(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.520(11) . ?
C41 C45 1.523(11) . ?
C41 C46 1.527(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
S6 C61 1.493(14) . ?
S6 O33B 1.546(15) . ?
S6 C62 1.724(17) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Cl3 O15 1.388(10) . ?
Cl3 O21 1.402(8) . ?
Cl3 O16 1.400(8) . ?
Cl3 O17 1.442(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
O3 Mn1 O6 84.7(2) . . ?
O3 Mn1 O10 174.0(2) . . ?
O6 Mn1 O10 101.4(2) . . ?
O3 Mn1 N1 82.5(2) . . ?
O6 Mn1 N1 167.0(2) . . ?
O10 Mn1 N1 91.4(2) . . ?
O3 Mn1 O11 92.8(2) . . ?
O6 Mn1 O11 87.61(19) . . ?
O10 Mn1 O11 87.0(2) . . ?
N1 Mn1 O11 91.1(2) . . ?
O3 Mn1 O7 94.4(2) . . ?
O6 Mn1 O7 100.6(2) . . ?
O10 Mn1 O7 85.1(2) . . ?
N1 Mn1 O7 82.3(2) . . ?
O11 Mn1 O7 169.6(2) . . ?
O3 Mn1 Mn3 46.46(15) . . ?
O6 Mn1 Mn3 38.74(15) . . ?
O10 Mn1 Mn3 139.43(16) . . ?
N1 Mn1 Mn3 128.30(18) . . ?
O11 Mn1 Mn3 84.72(13) . . ?
O7 Mn1 Mn3 105.69(16) . . ?
O5 Mn2 O8 172.9(2) . . ?
O5 Mn2 O6 93.7(2) . . ?
O8 Mn2 O6 92.7(2) . . ?
O5 Mn2 N2 90.8(3) . . ?
O8 Mn2 N2 82.5(2) . . ?
O6 Mn2 N2 172.7(3) . . ?
O5 Mn2 O9 92.5(3) . . ?
O8 Mn2 O9 90.0(2) . . ?
O6 Mn2 O9 95.9(2) . . ?
N2 Mn2 O9 89.6(2) . . ?
O5 Mn2 O4 86.1(2) . . ?
O8 Mn2 O4 92.1(2) . . ?
O6 Mn2 O4 78.3(2) . . ?
N2 Mn2 O4 96.4(2) . . ?
O9 Mn2 O4 173.9(2) . . ?
O5 Mn2 Mn3 94.65(17) . . ?
O8 Mn2 Mn3 89.01(16) . . ?
O6 Mn2 Mn3 32.27(15) . . ?
N2 Mn2 Mn3 141.6(2) . . ?
O9 Mn2 Mn3 127.95(15) . . ?
O4 Mn2 Mn3 46.38(13) . . ?
O1 Mn3 O6 95.1(2) . . ?
O1 Mn3 O2 169.0(2) . . ?
O6 Mn3 O2 93.6(2) . . ?
O1 Mn3 N3 89.5(3) . . ?
O6 Mn3 N3 175.3(2) . . ?
O2 Mn3 N3 82.0(2) . . ?
O1 Mn3 O3 96.5(2) . . ?
O6 Mn3 O3 77.0(2) . . ?
O2 Mn3 O3 92.0(2) . . ?
N3 Mn3 O3 101.5(2) . . ?
O1 Mn3 O4 90.1(2) . . ?
O6 Mn3 O4 80.0(2) . . ?
O2 Mn3 O4 84.9(2) . . ?
N3 Mn3 O4 101.2(2) . . ?
O3 Mn3 O4 156.5(2) . . ?
O1 Mn3 Mn1 102.04(17) . . ?
O6 Mn3 Mn1 38.42(14) . . ?
O2 Mn3 Mn1 88.93(15) . . ?
N3 Mn3 Mn1 139.32(18) . . ?
O3 Mn3 Mn1 39.05(13) . . ?
O4 Mn3 Mn1 117.49(15) . . ?
O1 Mn3 Mn2 97.99(17) . . ?
O6 Mn3 Mn2 31.82(14) . . ?
O2 Mn3 Mn2 85.92(15) . . ?
N3 Mn3 Mn2 148.39(19) . . ?
O3 Mn3 Mn2 108.09(14) . . ?
O4 Mn3 Mn2 48.50(15) . . ?
Mn1 Mn3 Mn2 69.04(4) . . ?
O11 Mn4 O12 173.0(2) . . ?
O11 Mn4 O2 92.7(2) . . ?
O12 Mn4 O2 91.0(2) . . ?
O11 Mn4 N4 83.8(2) . . ?
O12 Mn4 N4 90.9(3) . . ?
O2 Mn4 N4 162.0(2) . . ?
O11 Mn4 O8 96.1(2) . . ?
O12 Mn4 O8 89.4(2) . . ?
O2 Mn4 O8 97.4(2) . . ?
N4 Mn4 O8 100.5(2) . . ?
O13 Cl1 O19 121.2(12) . . ?
O13 Cl1 O18 103.9(13) . . ?
O19 Cl1 O18 96.2(12) . . ?
O13 Cl1 O20 112.0(8) . . ?
O19 Cl1 O20 115.7(11) . . ?
O18 Cl1 O20 103.6(10) . . ?
O4 S1 C57 109.2(5) . . ?
O4 S1 C58 105.1(6) . . ?
C57 S1 C58 104.0(11) . . ?
O7 S3 C56 106.3(4) . . ?
O7 S3 C55 107.2(4) . . ?
C56 S3 C55 98.1(5) . . ?
C22 O10 Mn1 127.8(5) . . ?
C20 O2 Mn4 119.0(5) . . ?
C20 O2 Mn3 110.4(5) . . ?
Mn4 O2 Mn3 127.2(3) . . ?
C32 O3 Mn1 110.3(5) . . ?
C32 O3 Mn3 133.1(5) . . ?
Mn1 O3 Mn3 94.5(2) . . ?
S1 O4 Mn3 142.6(4) . . ?
S1 O4 Mn2 118.8(3) . . ?
Mn3 O4 Mn2 85.11(18) . . ?
C34 O12 Mn4 131.4(6) . . ?
Mn2 O6 Mn1 136.6(3) . . ?
Mn2 O6 Mn3 115.9(3) . . ?
Mn1 O6 Mn3 102.8(2) . . ?
C1 O5 Mn2 127.9(5) . . ?
C11 O8 Mn2 113.1(4) . . ?
C11 O8 Mn4 120.6(4) . . ?
Mn2 O8 Mn4 126.2(3) . . ?
S3 O7 Mn1 141.2(4) . . ?
C45 O11 Mn4 113.0(4) . . ?
C45 O11 Mn1 121.6(4) . . ?
Mn4 O11 Mn1 124.8(2) . . ?
C12 O1 Mn3 132.1(5) . . ?
C28 N1 C29 120.7(6) . . ?
C28 N1 Mn1 124.8(5) . . ?
C29 N1 Mn1 113.5(4) . . ?
C7 N2 C8 121.2(7) . . ?
C7 N2 Mn2 124.9(6) . . ?
C8 N2 Mn2 113.6(5) . . ?
C18 N3 C19 119.7(7) . . ?
C18 N3 Mn3 125.9(6) . . ?
C19 N3 Mn3 114.3(5) . . ?
C40 N4 C41 122.1(7) . . ?
C40 N4 Mn4 125.0(6) . . ?
C41 N4 Mn4 112.9(5) . . ?
O5 C1 C6 124.2(8) . . ?
O5 C1 C2 117.3(8) . . ?
C6 C1 C2 118.5(8) . . ?
C3 C2 C1 119.8(10) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 122.0(11) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.6(9) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 121.5(9) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.5(8) . . ?
C5 C6 C7 118.0(8) . . ?
C1 C6 C7 122.5(8) . . ?
N2 C7 C6 125.4(7) . . ?
N2 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N2 C8 C11 103.2(6) . . ?
N2 C8 C10 115.2(8) . . ?
C11 C8 C10 110.7(7) . . ?
N2 C8 C9 107.7(7) . . ?
C11 C8 C9 109.2(8) . . ?
C10 C8 C9 110.6(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C11 C8 110.2(7) . . ?
O8 C11 H11A 109.6 . . ?
C8 C11 H11A 109.6 . . ?
O8 C11 H11B 109.6 . . ?
C8 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 C17 123.0(7) . . ?
O1 C12 C13 118.8(8) . . ?
C17 C12 C13 118.2(8) . . ?
C14 C13 C12 121.2(9) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.8(10) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 117.9(9) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C17 122.5(10) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C16 119.4(8) . . ?
C12 C17 C18 121.9(7) . . ?
C16 C17 C18 118.6(8) . . ?
N3 C18 C17 126.5(8) . . ?
N3 C18 H18 116.8 . . ?
C17 C18 H18 116.8 . . ?
N3 C19 C20 104.7(7) . . ?
N3 C19 C21 109.4(7) . . ?
C20 C19 C21 111.7(7) . . ?
N3 C19 C53 111.8(7) . . ?
C20 C19 C53 108.8(7) . . ?
C21 C19 C53 110.3(8) . . ?
O2 C20 C19 110.4(7) . . ?
O2 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
O2 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 C23 118.7(7) . . ?
O10 C22 C27 122.4(7) . . ?
C23 C22 C27 118.8(8) . . ?
C24 C23 C22 120.3(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 121.7(9) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 118.9(9) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.2(9) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 118.9(8) . . ?
C26 C27 C28 116.7(8) . . ?
C22 C27 C28 124.3(7) . . ?
N1 C28 C27 125.3(7) . . ?
N1 C28 H28 117.4 . . ?
C27 C28 H28 117.4 . . ?
N1 C29 C30 107.8(6) . . ?
N1 C29 C32 104.5(6) . . ?
C30 C29 C32 112.0(7) . . ?
N1 C29 C31 110.2(6) . . ?
C30 C29 C31 113.5(7) . . ?
C32 C29 C31 108.4(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C29 108.9(6) . . ?
O3 C32 H32A 109.9 . . ?
C29 C32 H32A 109.9 . . ?
O3 C32 H32B 109.9 . . ?
C29 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O12 C34 C35 118.1(9) . . ?
O12 C34 C39 123.2(8) . . ?
C35 C34 C39 118.7(9) . . ?
C36 C35 C34 120.4(11) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 122.0(10) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 118.4(10) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C39 121.3(10) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C38 119.2(9) . . ?
C34 C39 C40 122.9(8) . . ?
C38 C39 C40 117.9(8) . . ?
N4 C40 C39 126.3(8) . . ?
N4 C40 H40 116.9 . . ?
C39 C40 H40 116.9 . . ?
N4 C41 C42 114.0(7) . . ?
N4 C41 C45 103.5(6) . . ?
C42 C41 C45 109.3(7) . . ?
N4 C41 C46 108.6(7) . . ?
C42 C41 C46 111.3(7) . . ?
C45 C41 C46 109.8(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11 C45 C41 111.1(6) . . ?
O11 C45 H45A 109.4 . . ?
C41 C45 H45A 109.4 . . ?
O11 C45 H45B 109.4 . . ?
C41 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C19 C53 H53A 109.5 . . ?
C19 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C19 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S3 C55 H55A 109.5 . . ?
S3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S3 C56 H56A 109.5 . . ?
S3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S1 C57 H57A 109.5 . . ?
S1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S1 C58 H58A 109.5 . . ?
S1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 S6 O33B 144.9(13) . . ?
C61 S6 C62 110.1(12) . . ?
O33B S6 C62 69.5(9) . . ?
S6 C61 H61A 109.5 . . ?
S6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
S6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
S6 C62 H62A 109.5 . . ?
S6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
S6 C62 H62C 109.4 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O15 Cl3 O21 107.9(7) . . ?
O15 Cl3 O16 111.1(7) . . ?
O21 Cl3 O16 109.8(6) . . ?
O15 Cl3 O17 112.4(8) . . ?
O21 Cl3 O17 106.5(5) . . ?
O16 Cl3 O17 109.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.22
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.117
_vrf_PLAT241_Complex4            
;
Problem:High      Ueq as Compared to Neighbors for ..... O13 Check
RESPONSE:The O13 atom, attached to Mn, show positional
disorder, which could not be resolved.
;
_vrf_PLAT220_Complex4            
;Problem: Large Non-Solvent  C Ueq(max)/Ueq(min) Range 6.5 Ratio
RESPONSE: This structure contains solvent DMSO molecule and the thermal 
parameter of this molecule was high. This was attempted to be modeled 
as disorder but this was not successful.The conclusion is that this 
group is not well defined and thus S6 and O33b were refined 
isotropically.
;
# end Validation Reply Form


