# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1529066'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
#data_S116_0m 

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            S116
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 Cl3 Mn N2 O7'
_chemical_formula_sum            'C22 H27 Cl3 Mn N2 O7'
_chemical_formula_weight         592.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.9737(5)
_cell_length_b                   10.1021(7)
_cell_length_c                   10.3328(7)
_cell_angle_alpha                66.047(2)
_cell_angle_beta                 73.622(2)
_cell_angle_gamma                73.682(2)
_cell_volume                     626.64(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.5246
_cell_measurement_theta_max      33.5156

_exptl_crystal_description       nugget
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             305
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.892
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   
; 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            12830
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         33.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4311
_reflns_number_gt                4091
_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       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_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)+1.7917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4311
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_restrained_S_all      1.429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mn1 Mn 0.500000 0.500000 0.000000 0.01159(14) Uani 1 2 d S . P . .
O1H O 0.8271(11) 0.4966(12) -0.0981(10) 0.0262(17) Uani 0.5 1 d . . P A 1
H1H H 0.887(19) 0.491(13) -0.167(13) 0.05(3) Uiso 0.5 1 d . . P B 1
Cl1H Cl 0.8919(3) 0.4939(3) -0.0990(3) 0.0189(4) Uani 0.5 1 d . . P A 2
C1 C 0.3810(4) 0.7832(3) 0.0333(3) 0.0110(4) Uani 1 1 d . . . . .
O1 O 0.4497(3) 0.7054(2) -0.05155(19) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.2857(4) 0.9325(3) -0.0232(3) 0.0149(5) Uani 1 1 d . . . . .
H2 H 0.270415 0.973574 -0.121113 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2142(4) 1.0200(3) 0.0603(3) 0.0149(5) Uani 1 1 d . . . . .
H3 H 0.150720 1.120143 0.019990 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2360(4) 0.9604(3) 0.2045(3) 0.0139(4) Uani 1 1 d . . . . .
Cl4 Cl 0.13951(12) 1.06846(8) 0.31179(8) 0.02261(17) Uani 1 1 d . . . . .
C5 C 0.3317(4) 0.8166(3) 0.2633(3) 0.0124(4) Uani 1 1 d . . . . .
H5 H 0.349653 0.778461 0.360522 0.015 Uiso 1 1 calc R U . . .
C6 C 0.4031(4) 0.7258(3) 0.1796(3) 0.0115(4) Uani 1 1 d . . . . .
C7 C 0.5057(4) 0.5768(3) 0.2458(2) 0.0109(4) Uani 1 1 d . . . . .
H7 H 0.535548 0.551739 0.338074 0.013 Uiso 1 1 calc R U . . .
N8 N 0.5603(3) 0.4749(2) 0.1914(2) 0.0112(4) Uani 1 1 d . . . . .
C9 C 0.6674(4) 0.3315(3) 0.2775(3) 0.0136(4) Uani 1 1 d . . . . .
H9A H 0.744951 0.346932 0.335370 0.016 Uiso 1 1 calc R U . . .
H9B H 0.765163 0.282929 0.212310 0.016 Uiso 1 1 calc R U . . .
C10 C 0.5169(5) 0.2336(3) 0.3765(3) 0.0165(5) Uani 1 1 d . . . . .
H10A H 0.426245 0.228302 0.321048 0.020 Uiso 1 1 calc R U . . .
H00B H 0.589738 0.132574 0.423318 0.020 Uiso 1 1 calc R U . . .
O11 O 0.4008(3) 0.2963(2) 0.4829(2) 0.0149(4) Uani 1 1 d . . . . .
C12 C 0.2286(5) 0.2304(3) 0.5648(3) 0.0190(5) Uani 1 1 d . . . . .
H12A H 0.271208 0.121837 0.604260 0.023 Uiso 1 1 calc R U . . .
H12B H 0.129689 0.254496 0.502362 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1311(4) 0.2880(3) 0.6861(3) 0.0170(5) Uani 1 1 d . . . . .
H13A H 0.011490 0.241190 0.741641 0.020 Uiso 0.5 1 calc R U P C 1
H13B H 0.229125 0.254147 0.751311 0.020 Uiso 0.5 1 calc R U P C 1
H13C H 0.023397 0.233401 0.753628 0.020 Uiso 0.5 1 calc R U P D 2
H13D H 0.233372 0.279564 0.740146 0.020 Uiso 0.5 1 calc R U P D 2
O14A O 0.0638(16) 0.4478(12) 0.6490(9) 0.0185(13) Uani 0.5 1 d . . P E 1
H14A H 0.106174 0.478619 0.568885 0.028 Uiso 0.5 1 d R U P E 1
O14B O 0.0482(19) 0.4364(13) 0.6167(10) 0.0272(18) Uani 0.5 1 d . . P E 2
H14B H -0.020430 0.478732 0.681558 0.041 Uiso 0.5 1 d R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8738(19) . ?
Mn1 O1 1.8738(19) 2_665 ?
Mn1 N8 2.038(2) 2_665 ?
Mn1 N8 2.038(2) . ?
Mn1 O1H 2.216(7) . ?
Mn1 O1H 2.216(7) 2_665 ?
Mn1 Cl1H 2.627(2) 2_665 ?
Mn1 Cl1H 2.627(2) . ?
O1H H1H 0.73(12) . ?
C1 O1 1.314(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 Cl4 1.738(3) . ?
C5 C6 1.408(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(3) . ?
C7 N8 1.284(3) . ?
C7 H7 0.9500 . ?
N8 C9 1.473(3) . ?
C9 C10 1.511(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O11 1.428(3) . ?
C10 H10A 0.9900 . ?
C10 H00B 0.9900 . ?
O11 C12 1.422(3) . ?
C12 C13 1.503(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O14B 1.404(12) . ?
C13 O14A 1.465(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
O14A H14A 0.7580 . ?
O14B H14B 0.8929 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.0 . 2_665 ?
O1 Mn1 N8 90.09(8) . 2_665 ?
O1 Mn1 N8 89.91(8) 2_665 2_665 ?
O1 Mn1 N8 89.91(8) . . ?
O1 Mn1 N8 90.09(8) 2_665 . ?
N8 Mn1 N8 180.0 2_665 . ?
O1 Mn1 O1H 91.2(3) . . ?
O1 Mn1 O1H 88.8(3) 2_665 . ?
N8 Mn1 O1H 90.3(2) 2_665 . ?
N8 Mn1 O1H 89.7(2) . . ?
O1 Mn1 O1H 88.8(3) . 2_665 ?
O1 Mn1 O1H 91.2(3) 2_665 2_665 ?
N8 Mn1 O1H 89.7(2) 2_665 2_665 ?
N8 Mn1 O1H 90.3(2) . 2_665 ?
O1H Mn1 O1H 180.0 . 2_665 ?
O1 Mn1 Cl1H 88.84(9) . 2_665 ?
O1 Mn1 Cl1H 91.16(9) 2_665 2_665 ?
N8 Mn1 Cl1H 85.73(8) 2_665 2_665 ?
N8 Mn1 Cl1H 94.27(8) . 2_665 ?
O1H Mn1 Cl1H 176.0(3) . 2_665 ?
O1H Mn1 Cl1H 4.0(3) 2_665 2_665 ?
O1 Mn1 Cl1H 91.16(9) . . ?
O1 Mn1 Cl1H 88.84(9) 2_665 . ?
N8 Mn1 Cl1H 94.27(8) 2_665 . ?
N8 Mn1 Cl1H 85.73(8) . . ?
Cl1H Mn1 Cl1H 180.0 2_665 . ?
Mn1 O1H H1H 132(10) . . ?
O1 C1 C2 119.3(2) . . ?
O1 C1 C6 123.1(2) . . ?
C2 C1 C6 117.7(2) . . ?
C1 O1 Mn1 128.38(16) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 Cl4 119.4(2) . . ?
C3 C4 Cl4 119.8(2) . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 117.7(2) . . ?
C1 C6 C7 122.0(2) . . ?
N8 C7 C6 125.9(2) . . ?
N8 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C7 N8 C9 116.4(2) . . ?
C7 N8 Mn1 123.99(17) . . ?
C9 N8 Mn1 119.61(16) . . ?
N8 C9 C10 110.3(2) . . ?
N8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O11 C10 C9 107.5(2) . . ?
O11 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O11 C10 H00B 110.2 . . ?
C9 C10 H00B 110.2 . . ?
H10A C10 H00B 108.5 . . ?
C12 O11 C10 112.4(2) . . ?
O11 C12 C13 109.0(2) . . ?
O11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
O11 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O14B C13 C12 104.1(4) . . ?
O14A C13 C12 117.9(4) . . ?
O14A C13 H13A 107.8 . . ?
C12 C13 H13A 107.8 . . ?
O14A C13 H13B 107.8 . . ?
C12 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
O14B C13 H13C 110.9 . . ?
C12 C13 H13C 110.9 . . ?
O14B C13 H13D 110.9 . . ?
C12 C13 H13D 110.9 . . ?
H13C C13 H13D 109.0 . . ?
C13 O14A H14A 103.6 . . ?
C13 O14B H14B 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 O1 Mn1 -157.50(19) . . . . ?
C6 C1 O1 Mn1 24.5(4) . . . . ?
N8 Mn1 O1 C1 150.9(2) 2_665 . . . ?
N8 Mn1 O1 C1 -29.1(2) . . . . ?
O1H Mn1 O1 C1 -118.7(3) . . . . ?
O1H Mn1 O1 C1 61.3(3) 2_665 . . . ?
Cl1H Mn1 O1 C1 65.2(2) 2_665 . . . ?
Cl1H Mn1 O1 C1 -114.8(2) . . . . ?
O1 C1 C2 C3 -178.7(2) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 Cl4 -178.1(2) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
Cl4 C4 C5 C6 177.34(19) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C7 178.9(2) . . . . ?
O1 C1 C6 C5 177.9(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
O1 C1 C6 C7 0.7(4) . . . . ?
C2 C1 C6 C7 -177.4(2) . . . . ?
C5 C6 C7 N8 171.9(2) . . . . ?
C1 C6 C7 N8 -10.8(4) . . . . ?
C6 C7 N8 C9 178.7(2) . . . . ?
C6 C7 N8 Mn1 -3.2(4) . . . . ?
C7 N8 C9 C10 90.5(3) . . . . ?
Mn1 N8 C9 C10 -87.7(2) . . . . ?
N8 C9 C10 O11 -68.4(3) . . . . ?
C9 C10 O11 C12 168.5(2) . . . . ?
C10 O11 C12 C13 172.6(2) . . . . ?
O11 C12 C13 O14B 69.1(5) . . . . ?
O11 C12 C13 O14A 57.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1H H1H O14A 0.73(12) 2.10(12) 2.820(12) 173(13) 1_654
O14A H14A O11 0.76 2.56 2.941(10) 112.7 .
O14A H14A O14A 0.76 2.58 3.126(15) 130.0 2_566
O14B H14B Cl1H 0.89 2.23 3.062(9) 154.3 1_456

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1529065'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

#data_S113_0m 

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            S113
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 Mn N3 O8 S'
_chemical_formula_sum            'C27 H35 Mn N3 O8 S'
_chemical_formula_weight         616.58

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7379(5)
_cell_length_b                   14.9326(7)
_cell_length_c                   18.4749(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.857(2)
_cell_angle_gamma                90
_cell_volume                     2849.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9327
_cell_measurement_theta_min      2.8816
_cell_measurement_theta_max      30.4943

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.590
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            95272
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         30.584
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8730
_reflns_number_gt                7682
_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       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  ?
_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)+(0.0219P)²+4.9452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8730
_refine_ls_number_parameters     483
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mn1 Mn 0.43665(4) 0.11271(3) 0.70069(2) 0.03129(11) Uani 1 1 d . . . . .
C1 C 0.5415(3) 0.12372(19) 0.86253(16) 0.0471(7) Uani 1 1 d . . . . .
O1 O 0.5547(2) 0.12850(17) 0.79412(11) 0.0538(6) Uani 1 1 d . . . . .
C2 C 0.6566(4) 0.1265(2) 0.92369(17) 0.0548(8) Uani 1 1 d . . . . .
C3 C 0.6488(5) 0.1250(3) 0.9967(2) 0.0725(12) Uani 1 1 d . . . . .
H3 H 0.725555 0.127956 1.037055 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5284(6) 0.1191(3) 1.0118(2) 0.0900(16) Uani 1 1 d . . . . .
H4 H 0.524114 0.118617 1.062455 0.108 Uiso 1 1 calc R U . . .
C5 C 0.4171(5) 0.1142(3) 0.9546(2) 0.0769(13) Uani 1 1 d . . . . .
H5 H 0.336037 0.109027 0.965683 0.092 Uiso 1 1 calc R U . . .
C6 C 0.4218(4) 0.1167(2) 0.87814(18) 0.0538(8) Uani 1 1 d . . . . .
C7 C 0.3013(3) 0.11485(19) 0.82007(18) 0.0501(8) Uani 1 1 d . . . . .
H7 H 0.224816 0.112009 0.836404 0.060 Uiso 1 1 calc R U . . .
N8 N 0.2852(2) 0.11666(14) 0.74797(14) 0.0400(5) Uani 1 1 d . . . . .
C9 C 0.1516(3) 0.12102(18) 0.69956(18) 0.0434(7) Uani 1 1 d . . . . .
H9A H 0.091675 0.099644 0.728126 0.052 Uiso 1 1 calc R U . . .
H9AB H 0.142731 0.080821 0.655828 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1144(3) 0.21509(19) 0.67189(19) 0.0457(7) Uani 1 1 d D . . . .
H10A H 0.184574 0.242083 0.653756 0.055 Uiso 0.5 1 calc R U P A 1
H10B H 0.034859 0.213560 0.629400 0.055 Uiso 0.5 1 calc R U P A 1
H10C H 0.170425 0.238549 0.641649 0.055 Uiso 0.25 1 calc R U P B 2
H10D H 0.022496 0.219187 0.642488 0.055 Uiso 0.25 1 calc R U P B 2
H10E H 0.185074 0.237708 0.651856 0.055 Uiso 0.25 1 calc R U P C 3
H10F H 0.036877 0.209699 0.628382 0.055 Uiso 0.25 1 calc R U P C 3
O11 O 0.0922(9) 0.2688(6) 0.7327(6) 0.051(3) Uani 0.5 1 d D . P D 1
C12 C 0.1901(4) 0.3416(3) 0.7469(3) 0.0241(8) Uani 0.5 1 d D . P D 1
H12A H 0.186405 0.375415 0.700288 0.029 Uiso 0.5 1 calc R U P D 1
H12B H 0.278636 0.317602 0.767709 0.029 Uiso 0.5 1 calc R U P D 1
C13 C 0.1498(6) 0.3996(4) 0.8040(3) 0.0277(12) Uani 0.5 1 d D . P D 1
H13A H 0.119567 0.360809 0.839276 0.033 Uiso 0.5 1 calc R U P D 1
H13B H 0.225588 0.433917 0.833520 0.033 Uiso 0.5 1 calc R U P D 1
O14 O 0.0476(9) 0.4610(7) 0.7678(6) 0.0320(18) Uani 0.5 1 d D . P D 1
O11A O 0.1389(9) 0.2610(7) 0.7460(5) 0.032(2) Uani 0.25 1 d D . P D 2
C12A C 0.0969(10) 0.3512(6) 0.7207(5) 0.0332(19) Uani 0.25 1 d D . P D 2
H12C H 0.008923 0.349756 0.685489 0.040 Uiso 0.25 1 calc R U P D 2
H12D H 0.156777 0.378010 0.694389 0.040 Uiso 0.25 1 calc R U P D 2
C13A C 0.0969(13) 0.4051(8) 0.7890(6) 0.028(2) Uani 0.25 1 d D . P D 2
H13E H 0.066829 0.367597 0.825092 0.034 Uiso 0.25 1 calc R U P D 2
H13F H 0.185926 0.425737 0.814032 0.034 Uiso 0.25 1 calc R U P D 2
O14A O 0.0139(15) 0.4800(9) 0.7676(9) 0.033(3) Uani 0.25 1 d D . P D 2
O11B O 0.0873(15) 0.2840(9) 0.7187(7) 0.024(2) Uani 0.25 1 d D . P D 3
C12B C 0.1994(8) 0.3136(5) 0.7867(5) 0.0251(16) Uani 0.25 1 d D . P D 3
H12E H 0.181322 0.301929 0.835625 0.030 Uiso 0.25 1 calc R U P D 3
H12F H 0.283678 0.287149 0.786194 0.030 Uiso 0.25 1 calc R U P D 3
C13B C 0.1890(8) 0.4102(5) 0.7658(6) 0.0267(17) Uani 0.25 1 d D . P D 3
H13C H 0.269608 0.441343 0.793027 0.032 Uiso 0.25 1 calc R U P D 3
H13D H 0.179513 0.416103 0.711203 0.032 Uiso 0.25 1 calc R U P D 3
O14B O 0.0799(13) 0.4523(11) 0.7837(9) 0.025(2) Uani 0.25 1 d D . P D 3
O15 O 0.7681(2) 0.12969(17) 0.90292(12) 0.0589(6) Uani 1 1 d . . . . .
C16 C 0.8882(4) 0.1336(3) 0.96153(19) 0.0700(12) Uani 1 1 d . . . . .
H16A H 0.895598 0.081543 0.995686 0.084 Uiso 1 1 calc R U . . .
H16B H 0.892365 0.189082 0.991382 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9953(4) 0.1321(4) 0.9236(2) 0.0936(18) Uani 1 1 d . . . . .
H17A H 1.079089 0.134560 0.961696 0.140 Uiso 1 1 calc R U . . .
H17B H 0.986877 0.183974 0.890041 0.140 Uiso 1 1 calc R U . . .
H17C H 0.989906 0.076919 0.894179 0.140 Uiso 1 1 calc R U . . .
C1' C 0.3317(2) 0.10465(14) 0.54098(13) 0.0269(4) Uani 1 1 d . . . . .
O1' O 0.31993(16) 0.08713(11) 0.60866(10) 0.0313(3) Uani 1 1 d . . . . .
C2' C 0.2176(2) 0.12018(15) 0.48162(14) 0.0300(5) Uani 1 1 d . . . . .
C3' C 0.2262(2) 0.13580(18) 0.40958(15) 0.0380(6) Uani 1 1 d . . . . .
H3' H 0.149684 0.146597 0.370259 0.046 Uiso 1 1 calc R U . . .
C4' C 0.3466(3) 0.1359(2) 0.39379(14) 0.0405(6) Uani 1 1 d . . . . .
H4' H 0.351290 0.146649 0.343928 0.049 Uiso 1 1 calc R U . . .
C5' C 0.4579(2) 0.12049(19) 0.45027(14) 0.0376(6) Uani 1 1 d . . . . .
H5' H 0.539263 0.119567 0.439197 0.045 Uiso 1 1 calc R U . . .
C6' C 0.4516(2) 0.10615(16) 0.52418(13) 0.0299(5) Uani 1 1 d . . . . .
C7' C 0.5719(2) 0.09283(17) 0.58200(14) 0.0339(5) Uani 1 1 d . . . . .
H7' H 0.646803 0.081193 0.565609 0.041 Uiso 1 1 calc R U . . .
N8' N 0.5870(2) 0.09525(15) 0.65346(11) 0.0358(5) Uani 1 1 d . . . . .
C9' C 0.7223(3) 0.0908(2) 0.70122(15) 0.0516(9) Uani 1 1 d . . . . .
H9'A H 0.773987 0.051935 0.677024 0.062 Uiso 1 1 calc R U . . .
H9'B H 0.724172 0.064510 0.750709 0.062 Uiso 1 1 calc R U . . .
C10' C 0.7800(3) 0.1838(3) 0.71205(17) 0.0582(10) Uani 1 1 d . . . . .
H10G H 0.722022 0.224654 0.729823 0.070 Uiso 1 1 calc R U . . .
H10H H 0.864694 0.182313 0.750580 0.070 Uiso 1 1 calc R U . . .
O11' O 0.79677(18) 0.21573(19) 0.64263(13) 0.0590(7) Uani 1 1 d . . . . .
C12' C 0.7176(3) 0.2881(2) 0.60808(18) 0.0534(8) Uani 1 1 d . . . . .
H12U H 0.638097 0.290323 0.625356 0.064 Uiso 0.5 1 calc R U P E 1
H12V H 0.691997 0.280805 0.552711 0.064 Uiso 0.5 1 calc R U P E 1
H12W H 0.633395 0.278146 0.619031 0.064 Uiso 0.25 1 calc R U P F 2
H12X H 0.701678 0.278311 0.553307 0.064 Uiso 0.25 1 calc R U P F 2
H12Y H 0.624772 0.273515 0.599676 0.064 Uiso 0.25 1 calc R U P G 3
H12Z H 0.733419 0.303581 0.559242 0.064 Uiso 0.25 1 calc R U P G 3
C13' C 0.7942(6) 0.3728(6) 0.6297(4) 0.0453(18) Uani 0.5 1 d . . P H 1
H13G H 0.880809 0.365787 0.621164 0.054 Uiso 0.5 1 calc R U P H 1
H13H H 0.749434 0.423048 0.598142 0.054 Uiso 0.5 1 calc R U P H 1
O14' O 0.8076(4) 0.3919(4) 0.7075(3) 0.0368(11) Uani 0.5 1 d . . P H 1
H14' H 0.885265 0.404114 0.729087 0.055 Uiso 0.5 1 calc R U P H 1
C13C C 0.7458(13) 0.3960(8) 0.6206(8) 0.035(2) Uani 0.25 1 d . . P H 2
H13K H 0.823490 0.412392 0.604471 0.042 Uiso 0.25 1 calc R U P H 2
H13L H 0.671298 0.430385 0.589676 0.042 Uiso 0.25 1 calc R U P H 2
O14C O 0.7656(11) 0.4174(8) 0.6974(7) 0.046(3) Uani 0.25 1 d . . P H 2
H14C H 0.713955 0.387730 0.714895 0.068 Uiso 0.25 1 calc R U P H 2
C13D C 0.7576(9) 0.3646(7) 0.6641(6) 0.0294(19) Uani 0.25 1 d . . P H 3
H13I H 0.709750 0.419847 0.643726 0.035 Uiso 0.25 1 calc R U P H 3
H13J H 0.738407 0.349352 0.712034 0.035 Uiso 0.25 1 calc R U P H 3
O14D O 0.8932(6) 0.3778(5) 0.6761(4) 0.0327(15) Uani 0.25 1 d . . P H 3
H14D H 0.918308 0.419694 0.706931 0.049 Uiso 0.25 1 calc R U P H 3
O15' O 0.10637(16) 0.11693(13) 0.50360(11) 0.0378(4) Uani 1 1 d . . . . .
C16' C -0.0132(3) 0.1291(3) 0.44650(18) 0.0540(8) Uani 1 1 d . . . . .
H16C H -0.023079 0.082996 0.406823 0.065 Uiso 1 1 calc R U . . .
H16D H -0.015962 0.188972 0.423093 0.065 Uiso 1 1 calc R U . . .
C17' C -0.1196(3) 0.1203(3) 0.4857(2) 0.0676(11) Uani 1 1 d . . . . .
H17D H -0.204045 0.127824 0.448842 0.101 Uiso 1 1 calc R U . . .
H17E H -0.108508 0.166368 0.524675 0.101 Uiso 1 1 calc R U . . .
H17F H -0.115129 0.060872 0.508828 0.101 Uiso 1 1 calc R U . . .
N1N N 0.4323(2) 0.25791(15) 0.67674(16) 0.0435(6) Uani 1 1 d . . . . .
C2N C 0.4554(2) 0.33236(17) 0.68951(14) 0.0329(5) Uani 1 1 d . . . . .
S3N S 0.50038(13) 0.43685(8) 0.71007(8) 0.0462(3) Uani 0.75 1 d . . P I 1
S3N' S 0.4422(4) 0.4369(3) 0.6976(3) 0.0628(14) Uani 0.25 1 d . . P I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1' 1.8555(17) . ?
Mn1 O1 1.857(2) . ?
Mn1 N8 2.046(2) . ?
Mn1 N8' 2.050(2) . ?
Mn1 O14A 2.094(15) 2_546 ?
Mn1 N1N 2.211(2) . ?
Mn1 O14 2.333(11) 2_546 ?
Mn1 O14B 2.424(16) 2_546 ?
C1 O1 1.311(3) . ?
C1 C6 1.396(5) . ?
C1 C2 1.429(5) . ?
C2 O15 1.355(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(5) . ?
C7 N8 1.296(4) . ?
C7 H7 0.9500 . ?
N8 C9 1.470(4) . ?
C9 C10 1.511(4) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 O11B 1.424(11) . ?
C10 O11 1.453(6) . ?
C10 O11A 1.489(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 H10E 0.9900 . ?
C10 H10F 0.9900 . ?
O11 C12 1.484(7) . ?
C12 C13 1.517(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O14 1.447(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O11A C12A 1.458(11) . ?
C12A C13A 1.497(11) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A O14A 1.417(13) . ?
C13A H13E 0.9900 . ?
C13A H13F 0.9900 . ?
O11B C12B 1.549(13) . ?
C12B C13B 1.489(10) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B O14B 1.445(13) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
O15 C16 1.440(4) . ?
C16 C17 1.503(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1' O1' 1.317(3) . ?
C1' C6' 1.405(3) . ?
C1' C2' 1.422(3) . ?
C2' O15' 1.363(3) . ?
C2' C3' 1.379(4) . ?
C3' C4' 1.401(4) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.374(3) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.402(4) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.447(3) . ?
C7' N8' 1.286(3) . ?
C7' H7' 0.9500 . ?
N8' C9' 1.481(3) . ?
C9' C10' 1.512(5) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10' O11' 1.425(4) . ?
C10' H10G 0.9900 . ?
C10' H10H 0.9900 . ?
O11' C12' 1.415(4) . ?
C12' C13' 1.502(9) . ?
C12' C13D 1.522(11) . ?
C12' C13C 1.644(13) . ?
C12' H12U 0.9900 . ?
C12' H12V 0.9900 . ?
C12' H12W 0.9900 . ?
C12' H12X 0.9900 . ?
C12' H12Y 0.9900 . ?
C12' H12Z 0.9900 . ?
C13' O14' 1.435(8) . ?
C13' H13G 0.9900 . ?
C13' H13H 0.9900 . ?
O14' H14' 0.8400 . ?
C13C O14C 1.413(18) . ?
C13C H13K 0.9900 . ?
C13C H13L 0.9900 . ?
O14C H14C 0.8400 . ?
C13D O14D 1.425(11) . ?
C13D H13I 0.9900 . ?
C13D H13J 0.9900 . ?
O14D H14D 0.8400 . ?
O15' C16' 1.433(3) . ?
C16' C17' 1.517(5) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
N1N C2N 1.149(3) . ?
C2N S3N' 1.579(5) . ?
C2N S3N 1.647(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' Mn1 O1 175.41(10) . . ?
O1' Mn1 N8 88.88(9) . . ?
O1 Mn1 N8 91.13(10) . . ?
O1' Mn1 N8' 89.83(8) . . ?
O1 Mn1 N8' 89.70(9) . . ?
N8 Mn1 N8' 174.35(9) . . ?
O1' Mn1 O14A 96.8(4) . 2_546 ?
O1 Mn1 O14A 78.7(4) . 2_546 ?
N8 Mn1 O14A 94.5(4) . 2_546 ?
N8' Mn1 O14A 80.2(4) . 2_546 ?
O1' Mn1 N1N 92.66(9) . . ?
O1 Mn1 N1N 91.91(11) . . ?
N8 Mn1 N1N 94.65(9) . . ?
N8' Mn1 N1N 90.90(9) . . ?
O14A Mn1 N1N 167.0(4) 2_546 . ?
O1' Mn1 O14 90.8(2) . 2_546 ?
O1 Mn1 O14 84.7(2) . 2_546 ?
N8 Mn1 O14 86.2(3) . 2_546 ?
N8' Mn1 O14 88.3(3) . 2_546 ?
N1N Mn1 O14 176.5(2) . 2_546 ?
O1' Mn1 O14B 81.5(3) . 2_546 ?
O1 Mn1 O14B 93.9(3) . 2_546 ?
N8 Mn1 O14B 83.4(4) . 2_546 ?
N8' Mn1 O14B 91.0(4) . 2_546 ?
O14A Mn1 O14B 18.7(5) 2_546 2_546 ?
N1N Mn1 O14B 173.9(3) . 2_546 ?
O14 Mn1 O14B 9.6(4) 2_546 2_546 ?
O1 C1 C6 123.4(3) . . ?
O1 C1 C2 117.6(3) . . ?
C6 C1 C2 119.0(3) . . ?
C1 O1 Mn1 131.5(2) . . ?
O15 C2 C3 125.1(4) . . ?
O15 C2 C1 114.7(3) . . ?
C3 C2 C1 120.3(4) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 122.6(3) . . ?
C5 C6 C7 118.0(3) . . ?
N8 C7 C6 127.3(3) . . ?
N8 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
C7 N8 C9 117.4(3) . . ?
C7 N8 Mn1 122.7(2) . . ?
C9 N8 Mn1 119.92(18) . . ?
N8 C9 C10 111.8(2) . . ?
N8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N8 C9 H9AB 109.3 . . ?
C10 C9 H9AB 109.3 . . ?
H9A C9 H9AB 107.9 . . ?
O11B C10 C9 123.1(7) . . ?
O11 C10 C9 109.6(5) . . ?
O11A C10 C9 98.8(5) . . ?
O11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
O11A C10 H10C 112.0 . . ?
C9 C10 H10C 112.0 . . ?
O11A C10 H10D 112.0 . . ?
C9 C10 H10D 112.0 . . ?
H10C C10 H10D 109.7 . . ?
O11B C10 H10E 106.6 . . ?
C9 C10 H10E 106.6 . . ?
O11B C10 H10F 106.6 . . ?
C9 C10 H10F 106.6 . . ?
H10E C10 H10F 106.5 . . ?
C10 O11 C12 106.4(5) . . ?
O11 C12 C13 102.6(4) . . ?
O11 C12 H12A 111.2 . . ?
C13 C12 H12A 111.2 . . ?
O11 C12 H12B 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.2 . . ?
O14 C13 C12 111.4(6) . . ?
O14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 O14 Mn1 120.4(7) . 2_556 ?
C12A O11A C10 99.7(7) . . ?
O11A C12A C13A 107.3(8) . . ?
O11A C12A H12C 110.3 . . ?
C13A C12A H12C 110.3 . . ?
O11A C12A H12D 110.3 . . ?
C13A C12A H12D 110.3 . . ?
H12C C12A H12D 108.5 . . ?
O14A C13A C12A 109.4(10) . . ?
O14A C13A H13E 109.8 . . ?
C12A C13A H13E 109.8 . . ?
O14A C13A H13F 109.8 . . ?
C12A C13A H13F 109.8 . . ?
H13E C13A H13F 108.2 . . ?
C10 O11B C12B 117.1(11) . . ?
C13B C12B O11B 94.6(8) . . ?
C13B C12B H12E 112.8 . . ?
O11B C12B H12E 112.8 . . ?
C13B C12B H12F 112.8 . . ?
O11B C12B H12F 112.8 . . ?
H12E C12B H12F 110.3 . . ?
O14B C13B C12B 111.7(10) . . ?
O14B C13B H13C 109.3 . . ?
C12B C13B H13C 109.3 . . ?
O14B C13B H13D 109.3 . . ?
C12B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C2 O15 C16 117.9(3) . . ?
O15 C16 C17 106.9(3) . . ?
O15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1' C1' C6' 123.0(2) . . ?
O1' C1' C2' 118.6(2) . . ?
C6' C1' C2' 118.4(2) . . ?
C1' O1' Mn1 127.81(15) . . ?
O15' C2' C3' 126.1(2) . . ?
O15' C2' C1' 113.9(2) . . ?
C3' C2' C1' 120.1(2) . . ?
C2' C3' C4' 120.7(2) . . ?
C2' C3' H3' 119.7 . . ?
C4' C3' H3' 119.7 . . ?
C5' C4' C3' 120.2(3) . . ?
C5' C4' H4' 119.9 . . ?
C3' C4' H4' 119.9 . . ?
C4' C5' C6' 120.1(2) . . ?
C4' C5' H5' 119.9 . . ?
C6' C5' H5' 119.9 . . ?
C5' C6' C1' 120.6(2) . . ?
C5' C6' C7' 118.0(2) . . ?
C1' C6' C7' 121.4(2) . . ?
N8' C7' C6' 126.2(2) . . ?
N8' C7' H7' 116.9 . . ?
C6' C7' H7' 116.9 . . ?
C7' N8' C9' 116.0(2) . . ?
C7' N8' Mn1 123.19(16) . . ?
C9' N8' Mn1 120.69(17) . . ?
N8' C9' C10' 109.7(2) . . ?
N8' C9' H9'A 109.7 . . ?
C10' C9' H9'A 109.7 . . ?
N8' C9' H9'B 109.7 . . ?
C10' C9' H9'B 109.7 . . ?
H9'A C9' H9'B 108.2 . . ?
O11' C10' C9' 109.7(2) . . ?
O11' C10' H10G 109.7 . . ?
C9' C10' H10G 109.7 . . ?
O11' C10' H10H 109.7 . . ?
C9' C10' H10H 109.7 . . ?
H10G C10' H10H 108.2 . . ?
C12' O11' C10' 117.0(2) . . ?
O11' C12' C13' 107.8(4) . . ?
O11' C12' C13D 104.1(4) . . ?
O11' C12' C13C 128.3(5) . . ?
O11' C12' H12U 110.2 . . ?
C13' C12' H12U 110.2 . . ?
O11' C12' H12V 110.2 . . ?
C13' C12' H12V 110.2 . . ?
H12U C12' H12V 108.5 . . ?
O11' C12' H12W 105.2 . . ?
C13C C12' H12W 105.2 . . ?
O11' C12' H12X 105.2 . . ?
C13C C12' H12X 105.2 . . ?
H12W C12' H12X 105.9 . . ?
O11' C12' H12Y 110.9 . . ?
C13D C12' H12Y 110.9 . . ?
O11' C12' H12Z 110.9 . . ?
C13D C12' H12Z 110.9 . . ?
H12Y C12' H12Z 109.0 . . ?
O14' C13' C12' 109.3(7) . . ?
O14' C13' H13G 109.8 . . ?
C12' C13' H13G 109.8 . . ?
O14' C13' H13H 109.8 . . ?
C12' C13' H13H 109.8 . . ?
H13G C13' H13H 108.3 . . ?
C13' O14' H14' 109.5 . . ?
O14C C13C C12' 109.5(11) . . ?
O14C C13C H13K 109.8 . . ?
C12' C13C H13K 109.8 . . ?
O14C C13C H13L 109.8 . . ?
C12' C13C H13L 109.8 . . ?
H13K C13C H13L 108.2 . . ?
C13C O14C H14C 109.5 . . ?
O14D C13D C12' 107.2(7) . . ?
O14D C13D H13I 110.3 . . ?
C12' C13D H13I 110.3 . . ?
O14D C13D H13J 110.3 . . ?
C12' C13D H13J 110.3 . . ?
H13I C13D H13J 108.5 . . ?
C13D O14D H14D 109.5 . . ?
C2' O15' C16' 117.2(2) . . ?
O15' C16' C17' 106.1(3) . . ?
O15' C16' H16C 110.5 . . ?
C17' C16' H16C 110.5 . . ?
O15' C16' H16D 110.5 . . ?
C17' C16' H16D 110.5 . . ?
H16C C16' H16D 108.7 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C2N N1N Mn1 156.3(2) . . ?
N1N C2N S3N' 163.0(3) . . ?
N1N C2N S3N 175.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 O1 Mn1 -9.5(5) . . . . ?
C2 C1 O1 Mn1 170.9(2) . . . . ?
N8 Mn1 O1 C1 12.6(3) . . . . ?
N8' Mn1 O1 C1 -161.8(3) . . . . ?
O14A Mn1 O1 C1 -81.8(5) 2_546 . . . ?
N1N Mn1 O1 C1 107.3(3) . . . . ?
O14 Mn1 O1 C1 -73.5(4) 2_546 . . . ?
O14B Mn1 O1 C1 -70.9(5) 2_546 . . . ?
O1 C1 C2 O15 -2.9(4) . . . . ?
C6 C1 C2 O15 177.4(3) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
C6 C1 C2 C3 -2.0(5) . . . . ?
O15 C2 C3 C4 -178.2(4) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
O1 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
O1 C1 C6 C7 -0.6(5) . . . . ?
C2 C1 C6 C7 179.0(3) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -177.5(4) . . . . ?
C1 C6 C7 N8 2.1(5) . . . . ?
C5 C6 C7 N8 179.9(3) . . . . ?
C6 C7 N8 C9 -175.5(3) . . . . ?
C6 C7 N8 Mn1 5.0(4) . . . . ?
C7 N8 C9 C10 100.2(3) . . . . ?
Mn1 N8 C9 C10 -80.3(2) . . . . ?
N8 C9 C10 O11B -74.2(8) . . . . ?
N8 C9 C10 O11 -74.6(4) . . . . ?
N8 C9 C10 O11A -57.5(5) . . . . ?
C9 C10 O11 C12 117.5(7) . . . . ?
C10 O11 C12 C13 173.6(6) . . . . ?
O11 C12 C13 O14 -83.2(9) . . . . ?
C12 C13 O14 Mn1 -131.1(6) . . . 2_556 ?
C9 C10 O11A C12A -177.1(6) . . . . ?
C10 O11A C12A C13A 172.1(8) . . . . ?
O11A C12A C13A O14A -158.2(12) . . . . ?
C12A C13A O14A Mn1 -130.0(12) . . . 2_556 ?
C9 C10 O11B C12B 63.5(12) . . . . ?
C10 O11B C12B C13B 125.8(11) . . . . ?
O11B C12B C13B O14B 76.4(11) . . . . ?
C12B C13B O14B Mn1 159.0(7) . . . 2_556 ?
C3 C2 O15 C16 -1.3(5) . . . . ?
C1 C2 O15 C16 179.4(3) . . . . ?
C2 O15 C16 C17 177.4(3) . . . . ?
C6' C1' O1' Mn1 31.5(3) . . . . ?
C2' C1' O1' Mn1 -150.44(16) . . . . ?
N8 Mn1 O1' C1' 153.22(19) . . . . ?
N8' Mn1 O1' C1' -32.28(19) . . . . ?
O14A Mn1 O1' C1' -112.4(5) 2_546 . . . ?
N1N Mn1 O1' C1' 58.61(18) . . . . ?
O14 Mn1 O1' C1' -120.6(3) 2_546 . . . ?
O14B Mn1 O1' C1' -123.3(5) 2_546 . . . ?
O1' C1' C2' O15' 1.5(3) . . . . ?
C6' C1' C2' O15' 179.71(19) . . . . ?
O1' C1' C2' C3' -177.9(2) . . . . ?
C6' C1' C2' C3' 0.3(3) . . . . ?
O15' C2' C3' C4' -178.8(2) . . . . ?
C1' C2' C3' C4' 0.5(4) . . . . ?
C2' C3' C4' C5' -0.1(4) . . . . ?
C3' C4' C5' C6' -1.1(4) . . . . ?
C4' C5' C6' C1' 1.9(4) . . . . ?
C4' C5' C6' C7' -178.2(2) . . . . ?
O1' C1' C6' C5' 176.6(2) . . . . ?
C2' C1' C6' C5' -1.5(3) . . . . ?
O1' C1' C6' C7' -3.3(3) . . . . ?
C2' C1' C6' C7' 178.7(2) . . . . ?
C5' C6' C7' N8' 166.3(3) . . . . ?
C1' C6' C7' N8' -13.8(4) . . . . ?
C6' C7' N8' C9' -172.7(3) . . . . ?
C6' C7' N8' Mn1 3.3(4) . . . . ?
C7' N8' C9' C10' 86.3(3) . . . . ?
Mn1 N8' C9' C10' -89.8(3) . . . . ?
N8' C9' C10' O11' -68.8(3) . . . . ?
C9' C10' O11' C12' 112.1(3) . . . . ?
C10' O11' C12' C13' 96.7(4) . . . . ?
C10' O11' C12' C13D 63.2(5) . . . . ?
C10' O11' C12' C13C 88.7(8) . . . . ?
O11' C12' C13' O14' -71.5(5) . . . . ?
O11' C12' C13C O14C -57.7(13) . . . . ?
O11' C12' C13D O14D 57.4(8) . . . . ?
C3' C2' O15' C16' 1.3(4) . . . . ?
C1' C2' O15' C16' -178.1(2) . . . . ?
C2' O15' C16' C17' 178.7(3) . . . . ?
Mn1 N1N C2N S3N' -128.4(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14' H14' O14 0.84 1.90 2.716(12) 165.4 1_655
O14C H14C S3N' 0.84 2.94 3.486(13) 124.5 .
O14D H14D O14B 0.84 1.98 2.653(16) 136.6 1_655

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.068

