# Electronic Supplementary Material (ESI) for ChemComm.
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_D709

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.50 H34 Cl Mn2.50 N3 O7.25 S3'
_chemical_formula_weight         971.70

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   29.392(2)
_cell_length_b                   18.9158(13)
_cell_length_c                   18.9647(12)
_cell_angle_alpha                90
_cell_angle_beta                 121.2300(17)
_cell_angle_gamma                90
_cell_volume                     9016.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Thin_Pate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.943
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs, (Sheldrick 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Microfocusing Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92570
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9816
_reflns_number_gt                6171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+35.1184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9816
_refine_ls_number_parameters     553
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1908
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.065
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C6X C 0.0062(15) 0.0933(12) 0.7779(16) 0.188(5) Uiso 0.5 1 d D . P A -1
H6X1 H 0.0202 0.1333 0.7619 0.282 Uiso 0.5 1 calc R U P A -1
H6X2 H -0.0161 0.1110 0.7985 0.282 Uiso 0.5 1 calc R U P A -1
H6X3 H -0.0151 0.0629 0.7299 0.282 Uiso 0.5 1 calc R U P A -1
C5X C 0.0529(10) 0.0504(15) 0.8461(15) 0.188(5) Uiso 0.5 1 d D . P A -1
H5X1 H 0.0746 0.0270 0.8267 0.226 Uiso 0.5 1 calc R U P A -1
H5X2 H 0.0759 0.0788 0.8961 0.226 Uiso 0.5 1 calc R U P A -1
C4X C 0.0181(10) -0.0006(13) 0.8577(11) 0.188(5) Uiso 0.5 1 d D . P A -1
H4X1 H 0.0137 -0.0465 0.8297 0.226 Uiso 0.5 1 calc R U P A -1
H4X2 H -0.0171 0.0194 0.8419 0.226 Uiso 0.5 1 calc R U P A -1
C3X C 0.0567(7) -0.0044(16) 0.9522(12) 0.188(5) Uiso 0.5 1 d D . P A -1
H3X1 H 0.0812 -0.0454 0.9700 0.226 Uiso 0.5 1 calc R U P A -1
H3X2 H 0.0767 0.0400 0.9763 0.226 Uiso 0.5 1 calc R U P A -1
C2X C 0.0103(8) -0.0147(18) 0.9655(13) 0.188(5) Uiso 0.5 1 d D . P A -1
H2X1 H -0.0208 0.0151 0.9288 0.226 Uiso 0.5 1 calc R U P A -1
H2X2 H -0.0005 -0.0648 0.9617 0.226 Uiso 0.5 1 calc R U P A -1
C1X C 0.0409(10) 0.0121(17) 1.0527(14) 0.188(5) Uiso 0.5 1 d D . P A -1
H1X1 H 0.0178 0.0120 1.0758 0.282 Uiso 0.5 1 calc R U P A -1
H1X2 H 0.0531 0.0604 1.0532 0.282 Uiso 0.5 1 calc R U P A -1
H1X3 H 0.0716 -0.0186 1.0859 0.282 Uiso 0.5 1 calc R U P A -1
O3W O -0.0320(18) 0.034(2) 0.853(3) 0.196(16) Uiso 0.25 1 d . . P B -2
O2W O 0.0442(12) 0.0875(15) 0.743(2) 0.250(12) Uiso 0.5 1 d . . P C -2
O1W O 0.9770(10) 0.7992(13) 0.738(2) 0.244(12) Uiso 0.5 1 d . . P D 2
C1S C 0.9893(8) 0.7971(8) 0.8850(10) 0.180 Uiso 0.5 1 d D U P E 1
Cl3 Cl 0.9865(6) 0.8903(7) 0.8728(9) 0.215(7) Uani 0.3 1 d D U P E 1
Cl2 Cl 0.9472(5) 0.7988(8) 0.7800(10) 0.206(6) Uani 0.3 1 d D U P E 1
Cl1 Cl 1.0406(4) 0.8083(6) 0.8670(9) 0.263(7) Uani 0.4 1 d D U P E 1
Mn1 Mn 0.22227(3) 0.92429(4) 0.25961(4) 0.02617(19) Uani 1 1 d . . . . .
Mn2 Mn 0.34116(3) 0.92457(4) 0.30018(4) 0.0293(2) Uani 1 1 d . . . . .
Mn3 Mn 0.0000 0.61578(5) 0.2500 0.0282(3) Uani 1 2 d S T P . .
S1 S 0.26275(4) 0.97757(6) 0.19048(7) 0.0279(3) Uani 1 1 d . . . . .
S2 S 0.28016(5) 0.82990(6) 0.27191(7) 0.0283(3) Uani 1 1 d . . . . .
S3 S 0.30257(5) 0.96389(6) 0.37877(7) 0.0276(3) Uani 1 1 d . . . . .
O1 O 0.16021(14) 1.0539(2) 0.2359(2) 0.0392(9) Uani 1 1 d . . . . .
O2 O 0.17733(15) 0.86035(19) 0.3523(2) 0.0426(9) Uani 1 1 d . . . . .
O3 O 0.13610(14) 0.8675(2) 0.1023(2) 0.0455(10) Uani 1 1 d . . . . .
O4 O 0.40471(14) 1.0545(2) 0.3342(2) 0.0488(10) Uani 1 1 d . . . . .
O5 O 0.42958(15) 0.8545(2) 0.4451(2) 0.0443(9) Uani 1 1 d . . . . .
O6 O 0.38343(16) 0.8706(3) 0.1994(3) 0.0730(15) Uani 1 1 d . . . . .
N1 N 0.01286(15) 0.6964(2) 0.1758(2) 0.0306(9) Uani 1 1 d . . . . .
N2 N 0.08897(14) 0.6314(2) 0.3117(2) 0.0277(9) Uani 1 1 d . . . . .
N3 N -0.01106(14) 0.5207(2) 0.1725(2) 0.0309(9) Uani 1 1 d . . . . .
C1 C 0.23734(18) 0.9416(2) 0.0895(3) 0.0287(11) Uani 1 1 d . . . . .
C2 C 0.20887(19) 0.9874(3) 0.0240(3) 0.0347(11) Uani 1 1 d . . . . .
H2 H 0.2041 1.0350 0.0346 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1874(2) 0.9653(3) -0.0563(3) 0.0402(13) Uani 1 1 d . . . . .
H3 H 0.1682 0.9978 -0.1002 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1936(2) 0.8967(3) -0.0733(3) 0.0385(12) Uani 1 1 d . . . . .
H4 H 0.1786 0.8814 -0.1286 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2219(2) 0.8504(3) -0.0085(3) 0.0407(13) Uani 1 1 d . . . . .
H5 H 0.2263 0.8028 -0.0198 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2440(2) 0.8723(3) 0.0730(3) 0.0364(12) Uani 1 1 d . . . . .
H6 H 0.2636 0.8400 0.1170 0.044 Uiso 1 1 calc R U . . .
C7 C 0.30373(18) 0.7712(2) 0.3583(3) 0.0272(10) Uani 1 1 d . . . . .
C8 C 0.30459(19) 0.7873(3) 0.4303(3) 0.0307(11) Uani 1 1 d . . . . .
H8 H 0.2919 0.8318 0.4361 0.037 Uiso 1 1 calc R U . . .
C9 C 0.32393(19) 0.7382(3) 0.4938(3) 0.0314(11) Uani 1 1 d . . . . .
H9 H 0.3238 0.7494 0.5425 0.038 Uiso 1 1 calc R U . . .
C10 C 0.34335(17) 0.6738(3) 0.4876(3) 0.0294(10) Uani 1 1 d . . . . .
H10 H 0.3571 0.6410 0.5319 0.035 Uiso 1 1 calc R U . . .
C11 C 0.34251(18) 0.6576(3) 0.4158(3) 0.0334(11) Uani 1 1 d . . . . .
H11 H 0.3556 0.6132 0.4105 0.040 Uiso 1 1 calc R U . . .
C12 C 0.32256(18) 0.7059(3) 0.3514(3) 0.0318(11) Uani 1 1 d . . . . .
H12 H 0.3218 0.6941 0.3021 0.038 Uiso 1 1 calc R U . . .
C13 C 0.30901(17) 1.0569(2) 0.3977(3) 0.0263(10) Uani 1 1 d . . . . .
C14 C 0.3329(2) 1.0796(3) 0.4778(3) 0.0339(11) Uani 1 1 d . . . . .
H14 H 0.3440 1.0458 0.5207 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3411(2) 1.1506(3) 0.4974(3) 0.0400(13) Uani 1 1 d . . . . .
H15 H 0.3580 1.1649 0.5535 0.048 Uiso 1 1 calc R U . . .
C16 C 0.32524(19) 1.2011(3) 0.4367(3) 0.0325(11) Uani 1 1 d . . . . .
H16 H 0.3313 1.2499 0.4503 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3007(2) 1.1794(3) 0.3568(3) 0.0392(12) Uani 1 1 d . . . . .
H17 H 0.2893 1.2137 0.3143 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2919(2) 1.1082(3) 0.3360(3) 0.0396(13) Uani 1 1 d . . . . .
H18 H 0.2743 1.0944 0.2797 0.047 Uiso 1 1 calc R U . . .
C19 C 0.18504(19) 1.0039(3) 0.2460(3) 0.0307(11) Uani 1 1 d . . . . .
C20 C 0.1964(2) 0.8847(2) 0.3177(3) 0.0309(11) Uani 1 1 d . . . . .
C21 C 0.1697(2) 0.8890(3) 0.1643(3) 0.0311(11) Uani 1 1 d . . . . .
C22 C 0.37888(19) 1.0040(3) 0.3193(3) 0.0377(13) Uani 1 1 d . . . . .
C23 C 0.3945(2) 0.8821(3) 0.3890(3) 0.0339(11) Uani 1 1 d . . . . .
C24 C 0.3652(2) 0.8908(3) 0.2370(3) 0.0442(14) Uani 1 1 d . . . . .
C25 C -0.02619(19) 0.7302(3) 0.1111(3) 0.0425(13) Uani 1 1 d . . . . .
H25 H -0.0614 0.7126 0.0874 0.051 Uiso 1 1 calc R U . F 1
C26 C -0.0185(16) 0.787(2) 0.0780(19) 0.045(5) Uani 0.5 1 d . U P G 1
H26 H -0.0477 0.8126 0.0357 0.054 Uiso 0.5 1 calc R U P G 1
C27 C 0.0334(8) 0.8076(11) 0.1071(10) 0.055(4) Uani 0.5 1 d . U P G 1
H27 H 0.0409 0.8461 0.0826 0.066 Uiso 0.5 1 calc R U P G 1
C28 C 0.0738(10) 0.7712(13) 0.1721(14) 0.047(4) Uani 0.5 1 d . U P G 1
H28 H 0.1093 0.7880 0.1975 0.056 Uiso 0.5 1 calc R U P G 1
C26X C -0.0180(16) 0.773(2) 0.054(2) 0.045(5) Uani 0.5 1 d . U P G 2
H26X H -0.0474 0.7916 0.0051 0.054 Uiso 0.5 1 calc R U P G 2
C27X C 0.0333(8) 0.7851(11) 0.0735(11) 0.055(4) Uani 0.5 1 d . U P G 2
H27X H 0.0404 0.8147 0.0399 0.066 Uiso 0.5 1 calc R U P G 2
C28X C 0.0757(10) 0.7522(13) 0.1458(13) 0.047(4) Uani 0.5 1 d . U P G 2
H28X H 0.1114 0.7561 0.1584 0.056 Uiso 0.5 1 calc R U P G 2
C29 C 0.06335(18) 0.7123(3) 0.1997(3) 0.0385(12) Uani 1 1 d . . . . .
C30 C 0.10527(17) 0.6748(2) 0.2731(3) 0.0273(10) Uani 1 1 d . . . . .
C31 C 0.15937(18) 0.6821(3) 0.3000(3) 0.0294(11) Uani 1 1 d . . . . .
H31 H 0.1704 0.7140 0.2730 0.035 Uiso 1 1 calc R U . . .
C32 C 0.19627(18) 0.6425(3) 0.3658(3) 0.0316(11) Uani 1 1 d . . . . .
H32 H 0.2329 0.6454 0.3835 0.038 Uiso 1 1 calc R U . . .
C33 C 0.17947(18) 0.5982(3) 0.4061(3) 0.0318(11) Uani 1 1 d . . . . .
H33 H 0.2043 0.5711 0.4524 0.038 Uiso 1 1 calc R U . . .
C34 C 0.12567(18) 0.5947(3) 0.3771(3) 0.0316(11) Uani 1 1 d . . . . .
H34 H 0.1141 0.5647 0.4049 0.038 Uiso 1 1 calc R U . . .
C35 C -0.02391(19) 0.5235(3) 0.0936(3) 0.0406(13) Uani 1 1 d . . . . .
H35 H -0.0265 0.5685 0.0695 0.049 Uiso 1 1 calc R U . . .
C36 C -0.0334(2) 0.4645(4) 0.0464(4) 0.0559(18) Uani 1 1 d . . . . .
H36 H -0.0429 0.4688 -0.0095 0.067 Uiso 1 1 calc R U . . .
C37 C -0.0292(3) 0.3995(4) 0.0800(5) 0.067(2) Uani 1 1 d . . . . .
H37 H -0.0359 0.3580 0.0479 0.080 Uiso 1 1 calc R U . . .
C38 C -0.0150(3) 0.3951(3) 0.1616(5) 0.0574(17) Uani 1 1 d . . . . .
H38 H -0.0107 0.3503 0.1870 0.069 Uiso 1 1 calc R U . . .
C39 C -0.0071(2) 0.4566(3) 0.2062(3) 0.0373(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6X C5X 1.540(10) . ?
C5X C4X 1.503(10) . ?
C4X C3X 1.548(10) . ?
C3X C2X 1.524(10) . ?
C2X C1X 1.502(10) . ?
O1W O1W 1.19(5) 2_756 ?
C1S Cl2 1.715(10) . ?
C1S Cl1 1.724(10) . ?
C1S Cl3 1.774(10) . ?
Cl3 Cl1 2.267(9) . ?
Cl3 Cl2 2.306(10) . ?
Cl2 Cl1 2.366(9) . ?
Mn1 C21 1.790(5) . ?
Mn1 C20 1.794(5) . ?
Mn1 C19 1.799(5) . ?
Mn1 S3 2.3892(14) . ?
Mn1 S2 2.3930(14) . ?
Mn1 S1 2.4017(12) . ?
Mn1 Mn2 3.1646(10) . ?
Mn2 C23 1.789(6) . ?
Mn2 C22 1.790(6) . ?
Mn2 C24 1.796(6) . ?
Mn2 S1 2.3817(14) . ?
Mn2 S2 2.3899(14) . ?
Mn2 S3 2.4111(13) . ?
Mn3 N1 2.236(4) 2 ?
Mn3 N1 2.236(4) . ?
Mn3 N3 2.238(4) . ?
Mn3 N3 2.238(4) 2 ?
Mn3 N2 2.263(4) 2 ?
Mn3 N2 2.263(4) . ?
S1 C1 1.790(5) . ?
S2 C7 1.794(5) . ?
S3 C13 1.786(5) . ?
O1 C19 1.148(6) . ?
O2 C20 1.158(5) . ?
O3 C21 1.148(6) . ?
O4 C22 1.160(6) . ?
O5 C23 1.153(6) . ?
O6 C24 1.155(6) . ?
N1 C25 1.331(6) . ?
N1 C29 1.342(6) . ?
N2 C34 1.341(6) . ?
N2 C30 1.341(6) . ?
N3 C35 1.341(6) . ?
N3 C39 1.347(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.385(7) . ?
C2 C3 1.375(7) . ?
C3 C4 1.371(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.394(7) . ?
C7 C8 1.386(6) . ?
C7 C12 1.388(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.377(7) . ?
C10 C11 1.384(7) . ?
C11 C12 1.389(7) . ?
C13 C14 1.370(7) . ?
C13 C18 1.398(7) . ?
C14 C15 1.382(7) . ?
C15 C16 1.378(7) . ?
C16 C17 1.361(7) . ?
C17 C18 1.389(7) . ?
C25 C26 1.32(4) . ?
C25 C26X 1.46(4) . ?
C26 C27 1.38(5) . ?
C27 C28 1.37(3) . ?
C28 C29 1.33(3) . ?
C26X C27X 1.37(4) . ?
C27X C28X 1.43(3) . ?
C28X C29 1.46(2) . ?
C29 C30 1.478(7) . ?
C30 C31 1.403(6) . ?
C31 C32 1.376(7) . ?
C32 C33 1.385(7) . ?
C33 C34 1.380(6) . ?
C35 C36 1.366(8) . ?
C36 C37 1.360(10) . ?
C37 C38 1.381(10) . ?
C38 C39 1.385(8) . ?
C39 C39 1.488(10) 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
C4X C5X C6X 94.8(8) . . ?
C5X C4X C3X 93.0(8) . . ?
C2X C3X C4X 90.9(7) . . ?
C1X C2X C3X 93.6(8) . . ?
Cl2 C1S Cl1 86.9(6) . . ?
Cl2 C1S Cl3 82.7(6) . . ?
Cl1 C1S Cl3 80.8(6) . . ?
C1S Cl3 Cl1 48.7(4) . . ?
C1S Cl3 Cl2 47.5(4) . . ?
Cl1 Cl3 Cl2 62.3(3) . . ?
C1S Cl2 Cl3 49.7(4) . . ?
C1S Cl2 Cl1 46.7(4) . . ?
Cl3 Cl2 Cl1 58.0(3) . . ?
C1S Cl1 Cl3 50.6(4) . . ?
C1S Cl1 Cl2 46.4(4) . . ?
Cl3 Cl1 Cl2 59.7(3) . . ?
C21 Mn1 C20 92.6(2) . . ?
C21 Mn1 C19 91.4(2) . . ?
C20 Mn1 C19 91.0(2) . . ?
C21 Mn1 S3 169.83(15) . . ?
C20 Mn1 S3 94.34(16) . . ?
C19 Mn1 S3 95.87(16) . . ?
C21 Mn1 S2 91.06(16) . . ?
C20 Mn1 S2 97.77(16) . . ?
C19 Mn1 S2 170.79(14) . . ?
S3 Mn1 S2 80.67(5) . . ?
C21 Mn1 S1 91.00(15) . . ?
C20 Mn1 S1 176.08(17) . . ?
C19 Mn1 S1 90.42(14) . . ?
S3 Mn1 S1 81.88(4) . . ?
S2 Mn1 S1 80.66(4) . . ?
C21 Mn1 Mn2 120.82(15) . . ?
C20 Mn1 Mn2 128.13(16) . . ?
C19 Mn1 Mn2 123.11(15) . . ?
S3 Mn1 Mn2 49.06(3) . . ?
S2 Mn1 Mn2 48.53(3) . . ?
S1 Mn1 Mn2 48.31(3) . . ?
C23 Mn2 C22 92.1(2) . . ?
C23 Mn2 C24 90.7(2) . . ?
C22 Mn2 C24 91.0(3) . . ?
C23 Mn2 S1 171.88(16) . . ?
C22 Mn2 S1 92.33(16) . . ?
C24 Mn2 S1 95.97(17) . . ?
C23 Mn2 S2 93.70(16) . . ?
C22 Mn2 S2 171.34(17) . . ?
C24 Mn2 S2 95.35(19) . . ?
S1 Mn2 S2 81.14(5) . . ?
C23 Mn2 S3 91.16(16) . . ?
C22 Mn2 S3 93.22(18) . . ?
C24 Mn2 S3 175.36(19) . . ?
S1 Mn2 S3 81.83(4) . . ?
S2 Mn2 S3 80.29(4) . . ?
C23 Mn2 Mn1 123.14(15) . . ?
C22 Mn2 Mn1 122.72(16) . . ?
C24 Mn2 Mn1 127.20(18) . . ?
S1 Mn2 Mn1 48.85(3) . . ?
S2 Mn2 Mn1 48.62(3) . . ?
S3 Mn2 Mn1 48.46(3) . . ?
N1 Mn3 N1 94.0(2) 2 . ?
N1 Mn3 N3 161.31(13) 2 . ?
N1 Mn3 N3 98.59(14) . . ?
N1 Mn3 N3 98.59(14) 2 2 ?
N1 Mn3 N3 161.31(13) . 2 ?
N3 Mn3 N3 73.0(2) . 2 ?
N1 Mn3 N2 73.10(14) 2 2 ?
N1 Mn3 N2 96.49(14) . 2 ?
N3 Mn3 N2 91.71(13) . 2 ?
N3 Mn3 N2 100.34(13) 2 2 ?
N1 Mn3 N2 96.49(14) 2 . ?
N1 Mn3 N2 73.10(14) . . ?
N3 Mn3 N2 100.34(13) . . ?
N3 Mn3 N2 91.71(13) 2 . ?
N2 Mn3 N2 165.03(19) 2 . ?
C1 S1 Mn2 116.91(16) . . ?
C1 S1 Mn1 112.00(15) . . ?
Mn2 S1 Mn1 82.84(4) . . ?
C7 S2 Mn2 111.65(15) . . ?
C7 S2 Mn1 117.96(16) . . ?
Mn2 S2 Mn1 82.85(5) . . ?
C13 S3 Mn1 116.67(16) . . ?
C13 S3 Mn2 113.15(14) . . ?
Mn1 S3 Mn2 82.48(4) . . ?
C25 N1 C29 118.5(4) . . ?
C25 N1 Mn3 124.2(3) . . ?
C29 N1 Mn3 117.3(3) . . ?
C34 N2 C30 118.5(4) . . ?
C34 N2 Mn3 124.8(3) . . ?
C30 N2 Mn3 116.2(3) . . ?
C35 N3 C39 118.1(5) . . ?
C35 N3 Mn3 124.1(4) . . ?
C39 N3 Mn3 117.7(3) . . ?
C2 C1 C6 118.7(5) . . ?
C2 C1 S1 116.5(4) . . ?
C6 C1 S1 124.9(4) . . ?
C3 C2 C1 121.4(5) . . ?
C4 C3 C2 120.4(5) . . ?
C3 C4 C5 118.9(5) . . ?
C4 C5 C6 121.2(5) . . ?
C1 C6 C5 119.5(5) . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 S2 124.4(4) . . ?
C12 C7 S2 116.6(3) . . ?
C7 C8 C9 119.9(5) . . ?
C10 C9 C8 121.3(4) . . ?
C9 C10 C11 118.9(4) . . ?
C10 C11 C12 120.2(5) . . ?
C7 C12 C11 120.7(4) . . ?
C14 C13 C18 117.7(4) . . ?
C14 C13 S3 118.1(4) . . ?
C18 C13 S3 124.2(4) . . ?
C13 C14 C15 121.4(5) . . ?
C16 C15 C14 120.8(5) . . ?
C17 C16 C15 118.4(5) . . ?
C16 C17 C18 121.4(5) . . ?
C17 C18 C13 120.2(5) . . ?
O1 C19 Mn1 178.4(5) . . ?
O2 C20 Mn1 176.8(5) . . ?
O3 C21 Mn1 178.7(4) . . ?
O4 C22 Mn2 177.7(5) . . ?
O5 C23 Mn2 178.2(4) . . ?
O6 C24 Mn2 176.2(5) . . ?
C26 C25 N1 123.4(18) . . ?
N1 C25 C26X 123.5(17) . . ?
C25 C26 C27 118(3) . . ?
C28 C27 C26 118(2) . . ?
C29 C28 C27 120(2) . . ?
C27X C26X C25 118(3) . . ?
C26X C27X C28X 118(2) . . ?
C27X C28X C29 119.0(19) . . ?
C28 C29 N1 119.6(12) . . ?
N1 C29 C28X 120.9(11) . . ?
C28 C29 C30 121.6(12) . . ?
N1 C29 C30 116.5(4) . . ?
C28X C29 C30 121.3(11) . . ?
N2 C30 C31 121.4(4) . . ?
N2 C30 C29 116.7(4) . . ?
C31 C30 C29 121.9(4) . . ?
C32 C31 C30 119.2(4) . . ?
C31 C32 C33 119.4(4) . . ?
C34 C33 C32 118.2(5) . . ?
N2 C34 C33 123.3(5) . . ?
N3 C35 C36 122.8(6) . . ?
C37 C36 C35 119.6(6) . . ?
C36 C37 C38 118.8(6) . . ?
C37 C38 C39 119.4(6) . . ?
N3 C39 C38 121.4(5) . . ?
N3 C39 C39 115.8(3) . 2 ?
C38 C39 C39 122.8(4) . 2 ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 991316'
