# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1838004'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 N2 O14 S12 Zn'
_chemical_formula_weight         1150.77

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'
Zn Zn 0.2839 1.4301 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.0234(5)
_cell_length_b                   10.7448(4)
_cell_length_c                   15.7641(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.765(4)
_cell_angle_gamma                90
_cell_volume                     2367.10(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6942
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      29.6

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.111
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13293
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.777
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4162
_reflns_number_gt                3664
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0550P)²+2.3102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4162
_refine_ls_number_parameters     295
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.072
_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
Zn1 Zn 0.500000 0.500000 0.500000 0.02999(15) Uani 1 2 d S . P . .
S1 S 0.81774(5) 0.18595(7) 0.52233(5) 0.0380(2) Uani 1 1 d . . . . .
S2 S 0.75576(6) -0.01424(7) 0.40273(5) 0.0387(2) Uani 1 1 d . . . . .
S3 S 0.95853(6) -0.01340(7) 0.63183(5) 0.0400(2) Uani 1 1 d . . . . .
S4 S 0.89633(8) -0.20717(8) 0.50779(6) 0.0617(3) Uani 1 1 d . . . . .
S5 S 1.03326(6) -0.20001(9) 0.76482(5) 0.0486(2) Uani 1 1 d . . . . .
S6 S 0.96140(14) -0.41506(11) 0.63043(12) 0.1295(8) Uani 1 1 d . . . . .
O1 O 0.71262(15) 0.4284(2) 0.42735(15) 0.0454(5) Uani 1 1 d . . . . .
O2 O 0.59771(14) 0.34962(18) 0.50261(12) 0.0354(5) Uani 1 1 d . . . . .
O3 O 0.56651(16) 0.2325(2) 0.31524(13) 0.0437(5) Uani 1 1 d . . . . .
O4 O 0.59689(17) 0.0336(2) 0.28389(14) 0.0475(6) Uani 1 1 d . . . . .
O5 O 0.60179(15) 0.62339(19) 0.45772(13) 0.0381(5) Uani 1 1 d . . . . .
H5A H 0.583386 0.668760 0.412303 0.054(11) Uiso 1 1 d R . . . .
H5B H 0.646086 0.575760 0.441923 0.060(11) Uiso 1 1 d R . . . .
O6 O 0.46048(16) 0.4412(2) 0.37361(13) 0.0461(6) Uani 1 1 d . . . . .
H6A H 0.480715 0.372786 0.352954 0.072(13) Uiso 1 1 d R . . . .
H6B H 0.442815 0.476586 0.326754 0.061(12) Uiso 1 1 d R . . . .
C1 C 0.71452(18) 0.2135(2) 0.45460(17) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.68727(19) 0.1238(2) 0.39863(17) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.8272(2) 0.0283(3) 0.49500(18) 0.0325(6) Uani 1 1 d . . . . .
C4 C 0.8851(2) -0.0516(3) 0.53934(19) 0.0363(7) Uani 1 1 d . . . . .
C5 C 0.9758(2) -0.1695(3) 0.6640(2) 0.0435(8) Uani 1 1 d . . . . .
C6 C 0.9459(3) -0.2570(3) 0.6080(3) 0.0590(10) Uani 1 1 d . . . . .
C7 C 1.1504(3) -0.2375(7) 0.7391(3) 0.103(2) Uani 1 1 d . . . . .
H7A H 1.146916 -0.287184 0.688298 0.155 Uiso 1 1 calc R U . . .
H7B H 1.182811 -0.283422 0.785133 0.155 Uiso 1 1 calc R U . . .
H7C H 1.185035 -0.162308 0.729882 0.155 Uiso 1 1 calc R U . . .
C8 C 0.8697(8) -0.4849(5) 0.5691(7) 0.236(7) Uani 1 1 d . U . . .
H8A H 0.815490 -0.494443 0.601951 0.354 Uiso 1 1 calc R U . . .
H8B H 0.890099 -0.565265 0.551032 0.354 Uiso 1 1 calc R U . . .
H8C H 0.852286 -0.434221 0.520169 0.354 Uiso 1 1 calc R U . . .
C9 C 0.67071(19) 0.3424(3) 0.46122(16) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.6096(2) 0.1309(3) 0.32717(17) 0.0313(6) Uani 1 1 d . . . . .
O7 O 0.57338(17) 0.7663(2) 0.31496(14) 0.0470(6) Uani 1 1 d . . . . .
H7D H 0.584205 0.852268 0.312512 0.068(12) Uiso 1 1 d R . . . .
H7E H 0.525905 0.752668 0.280812 0.072(13) Uiso 1 1 d R . . . .
N1 N 0.7226(2) -0.1037(3) 0.72484(18) 0.0509(7) Uani 1 1 d . . . . .
C11 C 0.6869(3) 0.0110(4) 0.7243(3) 0.0584(10) Uani 1 1 d . . . . .
H11 H 0.704334 0.062905 0.770152 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6274(3) 0.0549(4) 0.6613(3) 0.0669(11) Uani 1 1 d . . . . .
H12 H 0.607121 0.137237 0.662500 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5954(3) -0.0209(5) 0.5940(3) 0.0636(11) Uani 1 1 d . U . . .
C14 C 0.6328(3) -0.1405(5) 0.5940(2) 0.0720(13) Uani 1 1 d . U . . .
H14 H 0.614673 -0.194141 0.549208 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6967(3) -0.1807(4) 0.6599(3) 0.0673(11) Uani 1 1 d . . . . .
H15 H 0.721666 -0.260868 0.659153 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5198(4) 0.0372(4) 0.5284(3) 0.0825(15) Uani 1 1 d . U . . .
H16 H 0.503891 0.121139 0.529947 0.099 Uiso 1 1 calc R U . . .
C17 C 0.7861(3) -0.1477(5) 0.7976(3) 0.0772(13) Uani 1 1 d . . . . .
H17C H 0.826093 -0.213386 0.779381 0.116 Uiso 1 1 calc R U . . .
H17B H 0.748297 -0.178384 0.841188 0.116 Uiso 1 1 calc R U . . .
H17A H 0.825404 -0.080133 0.819825 0.116 Uiso 1 1 calc R U . . .


_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
Zn1 O5 2.097(2) . ?
Zn1 O5 2.097(2) 3_666 ?
Zn1 O2 2.1167(19) 3_666 ?
Zn1 O2 2.1167(19) . ?
Zn1 O6 2.120(2) . ?
Zn1 O6 2.120(2) 3_666 ?
S1 C1 1.751(3) . ?
S1 C3 1.756(3) . ?
S2 C3 1.757(3) . ?
S2 C2 1.766(3) . ?
S3 C4 1.762(3) . ?
S3 C5 1.763(3) . ?
S4 C4 1.755(3) . ?
S4 C6 1.756(4) . ?
S5 C5 1.753(3) . ?
S5 C7 1.771(4) . ?
S6 C8 1.716(7) . ?
S6 C6 1.744(4) . ?
O1 C9 1.240(3) . ?
O2 C9 1.261(3) . ?
O3 C10 1.254(3) . ?
O4 C10 1.253(3) . ?
C1 C2 1.340(4) . ?
C1 C9 1.522(4) . ?
C2 C10 1.503(4) . ?
C3 C4 1.338(4) . ?
C5 C6 1.333(5) . ?
N1 C11 1.330(5) . ?
N1 C15 1.343(5) . ?
N1 C17 1.471(5) . ?
C11 C12 1.329(6) . ?
C12 C13 1.383(6) . ?
C13 C14 1.388(6) . ?
C13 C16 1.548(7) . ?
C14 C15 1.384(6) . ?
C16 C16 1.292(9) 3_656 ?

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
O5 Zn1 O5 180.0 . 3_666 ?
O5 Zn1 O2 88.16(8) . 3_666 ?
O5 Zn1 O2 91.85(8) 3_666 3_666 ?
O5 Zn1 O2 91.85(8) . . ?
O5 Zn1 O2 88.15(8) 3_666 . ?
O2 Zn1 O2 180.00(11) 3_666 . ?
O5 Zn1 O6 91.23(9) . . ?
O5 Zn1 O6 88.77(9) 3_666 . ?
O2 Zn1 O6 95.22(8) 3_666 . ?
O2 Zn1 O6 84.78(8) . . ?
O5 Zn1 O6 88.77(9) . 3_666 ?
O5 Zn1 O6 91.23(9) 3_666 3_666 ?
O2 Zn1 O6 84.78(8) 3_666 3_666 ?
O2 Zn1 O6 95.22(8) . 3_666 ?
O6 Zn1 O6 180.0 . 3_666 ?
C1 S1 C3 95.11(13) . . ?
C3 S2 C2 94.76(13) . . ?
C4 S3 C5 94.19(15) . . ?
C4 S4 C6 94.23(16) . . ?
C5 S5 C7 101.56(18) . . ?
C8 S6 C6 103.7(3) . . ?
C9 O2 Zn1 126.07(18) . . ?
C2 C1 C9 127.2(2) . . ?
C2 C1 S1 117.1(2) . . ?
C9 C1 S1 115.45(19) . . ?
C1 C2 C10 127.3(2) . . ?
C1 C2 S2 117.1(2) . . ?
C10 C2 S2 115.37(19) . . ?
C4 C3 S1 123.1(2) . . ?
C4 C3 S2 123.1(2) . . ?
S1 C3 S2 113.86(16) . . ?
C3 C4 S4 121.8(2) . . ?
C3 C4 S3 124.8(2) . . ?
S4 C4 S3 113.37(16) . . ?
C6 C5 S5 124.3(3) . . ?
C6 C5 S3 116.9(3) . . ?
S5 C5 S3 118.71(19) . . ?
C5 C6 S6 121.7(3) . . ?
C5 C6 S4 117.3(3) . . ?
S6 C6 S4 120.8(2) . . ?
O1 C9 O2 127.7(3) . . ?
O1 C9 C1 116.1(2) . . ?
O2 C9 C1 116.2(2) . . ?
O4 C10 O3 126.9(3) . . ?
O4 C10 C2 115.3(2) . . ?
O3 C10 C2 117.8(2) . . ?
C11 N1 C15 119.2(4) . . ?
C11 N1 C17 120.4(3) . . ?
C15 N1 C17 120.3(4) . . ?
C12 C11 N1 123.1(4) . . ?
C11 C12 C13 120.5(4) . . ?
C12 C13 C14 116.6(4) . . ?
C12 C13 C16 115.8(4) . . ?
C14 C13 C16 127.7(4) . . ?
C15 C14 C13 120.7(4) . . ?
N1 C15 C14 119.8(4) . . ?
C16 C16 C13 116.4(7) 3_656 . ?

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
C3 S1 C1 C2 -10.2(2) . . . . ?
C3 S1 C1 C9 174.8(2) . . . . ?
C9 C1 C2 C10 2.5(5) . . . . ?
S1 C1 C2 C10 -171.8(2) . . . . ?
C9 C1 C2 S2 176.8(2) . . . . ?
S1 C1 C2 S2 2.6(3) . . . . ?
C3 S2 C2 C1 6.5(2) . . . . ?
C3 S2 C2 C10 -178.5(2) . . . . ?
C1 S1 C3 C4 -167.1(3) . . . . ?
C1 S1 C3 S2 14.30(18) . . . . ?
C2 S2 C3 C4 168.2(3) . . . . ?
C2 S2 C3 S1 -13.20(18) . . . . ?
S1 C3 C4 S4 -177.45(17) . . . . ?
S2 C3 C4 S4 1.0(4) . . . . ?
S1 C3 C4 S3 1.2(4) . . . . ?
S2 C3 C4 S3 179.68(17) . . . . ?
C6 S4 C4 C3 -161.7(3) . . . . ?
C6 S4 C4 S3 19.5(2) . . . . ?
C5 S3 C4 C3 162.5(3) . . . . ?
C5 S3 C4 S4 -18.7(2) . . . . ?
C7 S5 C5 C6 77.2(4) . . . . ?
C7 S5 C5 S3 -100.9(3) . . . . ?
C4 S3 C5 C6 10.3(3) . . . . ?
C4 S3 C5 S5 -171.5(2) . . . . ?
S5 C5 C6 S6 0.1(5) . . . . ?
S3 C5 C6 S6 178.3(2) . . . . ?
S5 C5 C6 S4 -176.2(2) . . . . ?
S3 C5 C6 S4 1.9(5) . . . . ?
C8 S6 C6 C5 153.0(6) . . . . ?
C8 S6 C6 S4 -30.8(6) . . . . ?
C4 S4 C6 C5 -13.1(4) . . . . ?
C4 S4 C6 S6 170.6(3) . . . . ?
Zn1 O2 C9 O1 18.1(4) . . . . ?
Zn1 O2 C9 C1 -164.14(17) . . . . ?
C2 C1 C9 O1 -98.5(3) . . . . ?
S1 C1 C9 O1 75.9(3) . . . . ?
C2 C1 C9 O2 83.5(4) . . . . ?
S1 C1 C9 O2 -102.2(2) . . . . ?
C1 C2 C10 O4 -179.3(3) . . . . ?
S2 C2 C10 O4 6.3(3) . . . . ?
C1 C2 C10 O3 2.8(4) . . . . ?
S2 C2 C10 O3 -171.6(2) . . . . ?
C15 N1 C11 C12 -1.2(6) . . . . ?
C17 N1 C11 C12 -178.4(4) . . . . ?
N1 C11 C12 C13 3.5(6) . . . . ?
C11 C12 C13 C14 -3.6(6) . . . . ?
C11 C12 C13 C16 175.0(4) . . . . ?
C12 C13 C14 C15 1.7(6) . . . . ?
C16 C13 C14 C15 -176.7(4) . . . . ?
C11 N1 C15 C14 -0.7(5) . . . . ?
C17 N1 C15 C14 176.5(3) . . . . ?
C13 C14 C15 N1 0.4(6) . . . . ?
C12 C13 C16 C16 -171.3(5) . . . 3_656 ?
C14 C13 C16 C16 7.1(7) . . . 3_656 ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1838007'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 Mn N2 O14 S12'
_chemical_formula_weight         1140.34

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.904(3)
_cell_length_b                   10.668(2)
_cell_length_c                   15.757(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.34(3)
_cell_angle_gamma                90
_cell_volume                     2327.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8076
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.886
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20837
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4240
_reflns_number_gt                2896
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0020P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4240
_refine_ls_number_parameters     300
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.1713
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_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
Mn1 Mn 0.500000 0.500000 0.500000 0.0433(4) Uani 1 2 d S . P . .
S1 S 0.17961(15) 0.18230(18) 0.47794(13) 0.0525(6) Uani 1 1 d . . . . .
S2 S 0.24396(15) -0.01743(18) 0.59614(13) 0.0524(6) Uani 1 1 d . . . . .
S3 S 0.03968(15) -0.01651(19) 0.36777(13) 0.0545(6) Uani 1 1 d . . . . .
S4 S 0.1040(2) -0.2105(2) 0.49054(16) 0.0785(8) Uani 1 1 d . . . . .
S5 S -0.03577(17) -0.2024(2) 0.23531(14) 0.0643(7) Uani 1 1 d . . . . .
S6 S 0.0374(3) -0.4167(3) 0.3688(3) 0.1497(19) Uani 1 1 d . . . . .
O1 O 0.2844(4) 0.4248(5) 0.5735(4) 0.0590(15) Uani 1 1 d . . . . .
O2 O 0.3979(4) 0.3477(5) 0.4971(3) 0.0503(13) Uani 1 1 d . . . . .
O3 O 0.4329(4) 0.2289(5) 0.6852(3) 0.0551(15) Uani 1 1 d . . . . .
O4 O 0.4029(4) 0.0292(5) 0.7152(3) 0.0585(15) Uani 1 1 d . . . . .
O5 O 0.3913(5) 0.6267(5) 0.5426(4) 0.0547(15) Uani 1 1 d D . . . .
O6 O 0.5369(5) 0.4380(6) 0.6305(4) 0.0611(16) Uani 1 1 d D . . . .
N1 N 0.2765(5) -0.1003(8) 0.2756(5) 0.067(2) Uani 1 1 d . . . . .
C1 C 0.2829(5) 0.2103(7) 0.5456(4) 0.0378(17) Uani 1 1 d . . . . .
C2 C 0.3115(5) 0.1221(6) 0.6007(4) 0.0396(18) Uani 1 1 d . . . . .
C3 C 0.1707(5) 0.0246(7) 0.5042(5) 0.0451(19) Uani 1 1 d . . . . .
C4 C 0.1129(6) -0.0546(7) 0.4602(5) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.0219(6) -0.1726(7) 0.3368(5) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.0528(7) -0.2600(8) 0.3904(6) 0.074(3) Uani 1 1 d . . . . .
C7 C -0.1535(7) -0.2315(15) 0.2592(7) 0.141(6) Uani 1 1 d . . . . .
H7A H -0.185808 -0.283036 0.215440 0.212 Uiso 1 1 calc R U . . .
H7B H -0.187491 -0.153546 0.262321 0.212 Uiso 1 1 calc R U . . .
H7C H -0.152145 -0.274009 0.312999 0.212 Uiso 1 1 calc R U . . .
C8 C 0.1313(17) -0.4865(12) 0.4289(14) 0.341(19) Uani 1 1 d . . . . .
H8A H 0.158889 -0.550590 0.395932 0.512 Uiso 1 1 calc R U . . .
H8B H 0.107997 -0.523356 0.478701 0.512 Uiso 1 1 calc R U . . .
H8C H 0.179561 -0.424876 0.445844 0.512 Uiso 1 1 calc R U . . .
C9 C 0.3263(6) 0.3407(7) 0.5386(5) 0.0434(19) Uani 1 1 d . . . . .
C10 C 0.3899(5) 0.1281(8) 0.6729(4) 0.0454(19) Uani 1 1 d . . . . .
C11 C 0.3115(7) 0.0136(10) 0.2749(7) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.292835 0.065674 0.228947 0.093 Uiso 1 1 calc R U . . .
C12 C 0.3726(7) 0.0570(10) 0.3374(7) 0.079(3) Uani 1 1 d . . . . .
H12 H 0.395183 0.138949 0.335425 0.095 Uiso 1 1 calc R U . . .
C13 C 0.4024(7) -0.0180(11) 0.4044(6) 0.071(3) Uani 1 1 d . . . . .
C14 C 0.3674(8) -0.1387(11) 0.4067(6) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.386911 -0.192395 0.451497 0.099 Uiso 1 1 calc R U . . .
C15 C 0.3028(8) -0.1773(9) 0.3405(7) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.277097 -0.257784 0.341002 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4804(8) 0.0367(10) 0.4722(6) 0.090(4) Uani 1 1 d . . . . .
H16 H 0.497301 0.121023 0.471562 0.108 Uiso 1 1 calc R U . . .
C17 C 0.2107(7) -0.1453(11) 0.2042(6) 0.096(4) Uani 1 1 d . . . . .
H17A H 0.246853 -0.188582 0.164251 0.144 Uiso 1 1 calc R U . . .
H17B H 0.177593 -0.075391 0.176540 0.144 Uiso 1 1 calc R U . . .
H17C H 0.164390 -0.201586 0.225100 0.144 Uiso 1 1 calc R U . . .
O7 O 0.4257(4) 0.7663(5) 0.6866(3) 0.0542(14) Uiso 1 1 d . . . . .
H5A H 0.351(4) 0.575(5) 0.554(5) 0.05(3) Uiso 1 1 d D . . . .
H5B H 0.413(6) 0.670(6) 0.582(4) 0.07(3) Uiso 1 1 d D . . . .
H6A H 0.553(8) 0.487(8) 0.669(5) 0.12(5) Uiso 1 1 d D . . . .
H6B H 0.501(6) 0.380(6) 0.640(6) 0.09(4) Uiso 1 1 d 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
Mn1 O2 2.155(5) . ?
Mn1 O2 2.155(5) 3_666 ?
Mn1 O6 2.175(6) . ?
Mn1 O6 2.175(6) 3_666 ?
Mn1 O5 2.179(6) 3_666 ?
Mn1 O5 2.179(6) . ?
S1 C1 1.733(7) . ?
S1 C3 1.740(7) . ?
S2 C3 1.750(7) . ?
S2 C2 1.758(7) . ?
S3 C5 1.746(8) . ?
S3 C4 1.746(7) . ?
S4 C4 1.738(8) . ?
S4 C6 1.751(9) . ?
S5 C7 1.742(10) . ?
S5 C5 1.750(8) . ?
S6 C8 1.711(14) . ?
S6 C6 1.715(8) . ?
O1 C9 1.227(9) . ?
O2 C9 1.244(9) . ?
O3 C10 1.236(9) . ?
O4 C10 1.252(9) . ?
N1 C11 1.310(11) . ?
N1 C15 1.336(11) . ?
N1 C17 1.464(11) . ?
C1 C2 1.316(9) . ?
C1 C9 1.524(10) . ?
C2 C10 1.503(9) . ?
C3 C4 1.318(9) . ?
C5 C6 1.305(11) . ?
C11 C12 1.323(13) . ?
C12 C13 1.360(12) . ?
C13 C14 1.378(14) . ?
C13 C16 1.562(14) . ?
C14 C15 1.374(13) . ?
C16 C16 1.261(17) 3_656 ?

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 O2 180.0 . 3_666 ?
O2 Mn1 O6 83.6(2) . . ?
O2 Mn1 O6 96.4(2) 3_666 . ?
O2 Mn1 O6 96.4(2) . 3_666 ?
O2 Mn1 O6 83.6(2) 3_666 3_666 ?
O6 Mn1 O6 180.00(11) . 3_666 ?
O2 Mn1 O5 90.0(2) . 3_666 ?
O2 Mn1 O5 90.0(2) 3_666 3_666 ?
O6 Mn1 O5 89.6(2) . 3_666 ?
O6 Mn1 O5 90.4(2) 3_666 3_666 ?
O2 Mn1 O5 90.0(2) . . ?
O2 Mn1 O5 90.0(2) 3_666 . ?
O6 Mn1 O5 90.4(2) . . ?
O6 Mn1 O5 89.6(2) 3_666 . ?
O5 Mn1 O5 180.0(2) 3_666 . ?
C1 S1 C3 95.4(3) . . ?
C3 S2 C2 94.8(3) . . ?
C5 S3 C4 93.9(4) . . ?
C4 S4 C6 94.3(4) . . ?
C7 S5 C5 101.3(5) . . ?
C8 S6 C6 103.9(6) . . ?
C9 O2 Mn1 126.3(5) . . ?
C11 N1 C15 120.1(9) . . ?
C11 N1 C17 120.3(9) . . ?
C15 N1 C17 119.6(9) . . ?
C2 C1 C9 127.0(6) . . ?
C2 C1 S1 117.7(5) . . ?
C9 C1 S1 115.1(5) . . ?
C1 C2 C10 128.5(7) . . ?
C1 C2 S2 116.8(5) . . ?
C10 C2 S2 114.5(5) . . ?
C4 C3 S1 123.3(6) . . ?
C4 C3 S2 123.4(6) . . ?
S1 C3 S2 113.3(4) . . ?
C3 C4 S4 121.6(6) . . ?
C3 C4 S3 124.7(6) . . ?
S4 C4 S3 113.7(4) . . ?
C6 C5 S3 118.1(6) . . ?
C6 C5 S5 123.9(6) . . ?
S3 C5 S5 118.0(5) . . ?
C5 C6 S6 122.7(7) . . ?
C5 C6 S4 116.7(6) . . ?
S6 C6 S4 120.4(5) . . ?
O1 C9 O2 128.9(7) . . ?
O1 C9 C1 115.4(7) . . ?
O2 C9 C1 115.7(7) . . ?
O3 C10 O4 127.3(7) . . ?
O3 C10 C2 117.5(7) . . ?
O4 C10 C2 115.2(7) . . ?
N1 C11 C12 122.1(10) . . ?
C11 C12 C13 120.0(10) . . ?
C12 C13 C14 119.1(10) . . ?
C12 C13 C16 116.9(10) . . ?
C14 C13 C16 123.8(10) . . ?
C15 C14 C13 117.9(9) . . ?
N1 C15 C14 120.6(10) . . ?
C16 C16 C13 118.1(14) 3_656 . ?

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
C3 S1 C1 C2 -10.2(7) . . . . ?
C3 S1 C1 C9 174.4(6) . . . . ?
C9 C1 C2 C10 3.3(13) . . . . ?
S1 C1 C2 C10 -171.5(6) . . . . ?
C9 C1 C2 S2 177.4(6) . . . . ?
S1 C1 C2 S2 2.6(8) . . . . ?
C3 S2 C2 C1 6.4(7) . . . . ?
C3 S2 C2 C10 -178.7(6) . . . . ?
C1 S1 C3 C4 -167.5(7) . . . . ?
C1 S1 C3 S2 14.0(5) . . . . ?
C2 S2 C3 C4 168.6(7) . . . . ?
C2 S2 C3 S1 -12.9(5) . . . . ?
S1 C3 C4 S4 -178.2(5) . . . . ?
S2 C3 C4 S4 0.2(11) . . . . ?
S1 C3 C4 S3 2.2(11) . . . . ?
S2 C3 C4 S3 -179.4(5) . . . . ?
C6 S4 C4 C3 -161.5(8) . . . . ?
C6 S4 C4 S3 18.1(6) . . . . ?
C5 S3 C4 C3 162.7(8) . . . . ?
C5 S3 C4 S4 -16.9(5) . . . . ?
C4 S3 C5 C6 8.5(9) . . . . ?
C4 S3 C5 S5 -171.2(5) . . . . ?
C7 S5 C5 C6 81.7(11) . . . . ?
C7 S5 C5 S3 -98.6(7) . . . . ?
S3 C5 C6 S6 178.5(6) . . . . ?
S5 C5 C6 S6 -1.8(14) . . . . ?
S3 C5 C6 S4 2.9(12) . . . . ?
S5 C5 C6 S4 -177.4(5) . . . . ?
C8 S6 C6 C5 153.2(14) . . . . ?
C8 S6 C6 S4 -31.4(13) . . . . ?
C4 S4 C6 C5 -12.8(9) . . . . ?
C4 S4 C6 S6 171.5(7) . . . . ?
Mn1 O2 C9 O1 18.7(11) . . . . ?
Mn1 O2 C9 C1 -162.8(4) . . . . ?
C2 C1 C9 O1 -97.6(9) . . . . ?
S1 C1 C9 O1 77.3(7) . . . . ?
C2 C1 C9 O2 83.7(9) . . . . ?
S1 C1 C9 O2 -101.4(7) . . . . ?
C1 C2 C10 O3 2.0(12) . . . . ?
S2 C2 C10 O3 -172.2(6) . . . . ?
C1 C2 C10 O4 -179.2(8) . . . . ?
S2 C2 C10 O4 6.6(9) . . . . ?
C15 N1 C11 C12 -0.5(15) . . . . ?
C17 N1 C11 C12 -178.7(9) . . . . ?
N1 C11 C12 C13 1.2(16) . . . . ?
C11 C12 C13 C14 -0.7(15) . . . . ?
C11 C12 C13 C16 175.6(9) . . . . ?
C12 C13 C14 C15 -0.5(15) . . . . ?
C16 C13 C14 C15 -176.5(9) . . . . ?
C11 N1 C15 C14 -0.8(14) . . . . ?
C17 N1 C15 C14 177.5(9) . . . . ?
C13 C14 C15 N1 1.2(15) . . . . ?
C12 C13 C16 C16 -169.6(12) . . . 3_656 ?
C14 C13 C16 C16 6.5(18) . . . 3_656 ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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 1838005'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 N2 O14 S12 Zn'
_chemical_formula_weight         1150.77

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'
Zn Zn 0.2839 1.4301 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.956(3)
_cell_length_b                   10.755(3)
_cell_length_c                   15.612(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.237(4)
_cell_angle_gamma                90
_cell_volume                     2336.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9201
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5317
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5317
_reflns_number_gt                3957
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5317
_refine_ls_number_parameters     314
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      1.000
_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
Zn1 Zn 0.500000 0.500000 0.500000 0.03031(13) Uani 1 2 d S . P . .
S1 S 0.81889(5) 0.18679(6) 0.52168(5) 0.03690(18) Uani 1 1 d . . . . .
S2 S 0.75369(6) -0.01461(6) 0.40419(5) 0.03709(18) Uani 1 1 d . . . . .
S3 S 0.95777(6) -0.01223(7) 0.63305(5) 0.03889(18) Uani 1 1 d . . . . .
S4 S 0.89311(8) -0.20669(8) 0.50970(6) 0.0581(3) Uani 1 1 d . . . . .
S5 S 1.03206(6) -0.19844(8) 0.76737(5) 0.0458(2) Uani 1 1 d . . . . .
S6 S 0.95788(13) -0.41281(10) 0.63398(10) 0.1155(7) Uani 1 1 d . . . . .
O1 O 0.71385(15) 0.42883(18) 0.42712(15) 0.0436(5) Uani 1 1 d . . . . .
O2 O 0.59791(14) 0.35031(17) 0.50314(13) 0.0355(4) Uani 1 1 d . . . . .
O3 O 0.56748(15) 0.23351(19) 0.31486(14) 0.0421(5) Uani 1 1 d . . . . .
O4 O 0.59385(16) 0.03270(19) 0.28619(14) 0.0443(5) Uani 1 1 d . . . . .
O5 O 0.53733(19) 0.5583(2) 0.62776(15) 0.0462(6) Uani 1 1 d . . . . .
O6 O 0.60259(17) 0.6235(2) 0.45873(15) 0.0378(5) Uani 1 1 d . . . . .
O7 O 0.56920(18) 0.7683(2) 0.31817(16) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.7210(2) 0.8933(3) 0.72448(19) 0.0503(7) Uani 1 1 d . . . . .
C1 C 0.71535(18) 0.2139(2) 0.45453(17) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.68625(18) 0.1236(2) 0.39955(17) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.82662(19) 0.0287(2) 0.49554(18) 0.0316(6) Uani 1 1 d . . . . .
C4 C 0.8840(2) -0.0515(3) 0.54101(19) 0.0365(6) Uani 1 1 d . . . . .
C5 C 0.9742(2) -0.1677(3) 0.6662(2) 0.0429(7) Uani 1 1 d . . . . .
C6 C 0.9436(3) -0.2557(3) 0.6103(2) 0.0561(10) Uani 1 1 d . . . . .
C7 C 1.1497(3) -0.2313(7) 0.7394(3) 0.113(2) Uani 1 1 d . . . . .
H7A H 1.146786 -0.284577 0.689970 0.170 Uiso 1 1 calc R U . . .
H7B H 1.184845 -0.271998 0.786597 0.170 Uiso 1 1 calc R U . . .
H7C H 1.181443 -0.155088 0.726478 0.170 Uiso 1 1 calc R U . . .
C8 C 0.8708(8) -0.4829(5) 0.5674(7) 0.257(7) Uani 1 1 d . U . . .
H8A H 0.816463 -0.428380 0.558874 0.386 Uiso 1 1 calc R U . . .
H8B H 0.851269 -0.559065 0.593032 0.386 Uiso 1 1 calc R U . . .
H8C H 0.895911 -0.500436 0.513105 0.386 Uiso 1 1 calc R U . . .
C9 C 0.67135(19) 0.3429(2) 0.46121(17) 0.0289(6) Uani 1 1 d . . . . .
C10 C 0.60882(19) 0.1310(2) 0.32810(17) 0.0310(6) Uani 1 1 d . . . . .
C11 C 0.6917(3) 1.0109(3) 0.7242(2) 0.0539(9) Uani 1 1 d . . . . .
H11 H 0.712646 1.062553 0.769574 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6326(3) 1.0573(4) 0.6600(2) 0.0537(9) Uani 1 1 d . . . . .
H12 H 0.615689 1.140939 0.660509 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5963(2) 0.9813(3) 0.5926(2) 0.0465(8) Uani 1 1 d . . . . .
C14 C 0.6290(3) 0.8592(4) 0.5941(2) 0.0586(10) Uani 1 1 d . . . . .
H14 H 0.608688 0.805460 0.549716 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6905(3) 0.8173(4) 0.6597(3) 0.0594(10) Uani 1 1 d . . . . .
H15 H 0.711543 0.735256 0.659622 0.071 Uiso 1 1 calc R U . . .
C16 C 0.5267(3) 1.0332(3) 0.5277(2) 0.0526(9) Uani 1 1 d . . . . .
H16 H 0.519867 1.119192 0.525463 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7835(3) 0.8445(4) 0.7974(3) 0.0679(11) Uani 1 1 d . . . . .
H17A H 0.825960 0.909118 0.819524 0.102 Uiso 1 1 calc R U . . .
H17B H 0.820678 0.776154 0.778302 0.102 Uiso 1 1 calc R U . . .
H17C H 0.744578 0.816706 0.841835 0.102 Uiso 1 1 calc R U . . .
H7D H 0.585(2) 0.834(3) 0.314(2) 0.036(10) Uiso 1 1 d . . . . .
H5A H 0.552(3) 0.515(4) 0.668(3) 0.089(17) Uiso 1 1 d . . . . .
H6A H 0.590(3) 0.671(4) 0.412(3) 0.056(11) Uiso 1 1 d . . . . .
H6B H 0.643(3) 0.578(4) 0.449(3) 0.059(13) Uiso 1 1 d . . . . .
H7E H 0.534(3) 0.741(4) 0.277(3) 0.077(14) Uiso 1 1 d . . . . .
H5B H 0.508(3) 0.620(4) 0.637(3) 0.071(14) Uiso 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
Zn1 O6 2.090(2) . ?
Zn1 O6 2.090(2) 3_666 ?
Zn1 O2 2.1099(18) 3_666 ?
Zn1 O2 2.1100(18) . ?
Zn1 O5 2.119(2) 3_666 ?
Zn1 O5 2.119(2) . ?
S1 C1 1.746(3) . ?
S1 C3 1.753(3) . ?
S2 C3 1.753(3) . ?
S2 C2 1.758(3) . ?
S3 C4 1.757(3) . ?
S3 C5 1.760(3) . ?
S4 C4 1.747(3) . ?
S4 C6 1.754(3) . ?
S5 C5 1.752(3) . ?
S5 C7 1.765(4) . ?
S6 C8 1.714(6) . ?
S6 C6 1.738(3) . ?
O1 C9 1.240(3) . ?
O2 C9 1.259(3) . ?
O3 C10 1.254(3) . ?
O4 C10 1.253(3) . ?
O5 H5A 0.80(5) . ?
O5 H5B 0.80(4) . ?
O6 H6A 0.89(4) . ?
O6 H6B 0.77(4) . ?
O7 H7D 0.74(3) . ?
O7 H7E 0.83(5) . ?
N1 C11 1.330(4) . ?
N1 C15 1.345(5) . ?
N1 C17 1.478(5) . ?
C1 C2 1.339(3) . ?
C1 C9 1.524(3) . ?
C2 C10 1.497(3) . ?
C3 C4 1.343(4) . ?
C5 C6 1.336(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.346(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(5) . ?
C13 C16 1.462(5) . ?
C14 C15 1.364(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.310(7) 3_676 ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn1 O6 180.0 . 3_666 ?
O6 Zn1 O2 87.99(9) . 3_666 ?
O6 Zn1 O2 92.01(9) 3_666 3_666 ?
O6 Zn1 O2 92.00(9) . . ?
O6 Zn1 O2 88.00(9) 3_666 . ?
O2 Zn1 O2 180.0 3_666 . ?
O6 Zn1 O5 91.39(10) . 3_666 ?
O6 Zn1 O5 88.61(10) 3_666 3_666 ?
O2 Zn1 O5 95.17(9) 3_666 3_666 ?
O2 Zn1 O5 84.83(9) . 3_666 ?
O6 Zn1 O5 88.61(10) . . ?
O6 Zn1 O5 91.39(10) 3_666 . ?
O2 Zn1 O5 84.83(9) 3_666 . ?
O2 Zn1 O5 95.17(9) . . ?
O5 Zn1 O5 180.0 3_666 . ?
C1 S1 C3 94.85(12) . . ?
C3 S2 C2 94.91(12) . . ?
C4 S3 C5 93.91(14) . . ?
C4 S4 C6 93.99(15) . . ?
C5 S5 C7 100.96(19) . . ?
C8 S6 C6 103.5(2) . . ?
C9 O2 Zn1 125.96(17) . . ?
Zn1 O5 H5A 127(3) . . ?
Zn1 O5 H5B 109(3) . . ?
H5A O5 H5B 116(4) . . ?
Zn1 O6 H6A 121(2) . . ?
Zn1 O6 H6B 100(3) . . ?
H6A O6 H6B 108(4) . . ?
H7D O7 H7E 116(4) . . ?
C11 N1 C15 119.7(3) . . ?
C11 N1 C17 120.3(3) . . ?
C15 N1 C17 120.0(3) . . ?
C2 C1 C9 126.8(2) . . ?
C2 C1 S1 117.53(19) . . ?
C9 C1 S1 115.51(18) . . ?
C1 C2 C10 127.4(2) . . ?
C1 C2 S2 116.78(19) . . ?
C10 C2 S2 115.51(18) . . ?
C4 C3 S2 123.1(2) . . ?
C4 C3 S1 123.0(2) . . ?
S2 C3 S1 113.91(15) . . ?
C3 C4 S4 121.3(2) . . ?
C3 C4 S3 124.7(2) . . ?
S4 C4 S3 114.07(16) . . ?
C6 C5 S5 124.0(3) . . ?
C6 C5 S3 116.9(2) . . ?
S5 C5 S3 119.08(19) . . ?
C5 C6 S6 121.6(3) . . ?
C5 C6 S4 117.3(3) . . ?
S6 C6 S4 121.0(2) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 127.6(2) . . ?
O1 C9 C1 116.2(2) . . ?
O2 C9 C1 116.2(2) . . ?
O4 C10 O3 126.8(2) . . ?
O4 C10 C2 115.3(2) . . ?
O3 C10 C2 117.9(2) . . ?
N1 C11 C12 121.8(3) . . ?
N1 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 116.1(4) . . ?
C14 C13 C16 124.9(3) . . ?
C12 C13 C16 119.0(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C15 C14 120.7(4) . . ?
N1 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C16 C13 124.4(5) 3_676 . ?
C16 C16 H16 117.8 3_676 . ?
C13 C16 H16 117.8 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 -9.9(2) . . . . ?
C3 S1 C1 C9 173.9(2) . . . . ?
C9 C1 C2 C10 4.8(5) . . . . ?
S1 C1 C2 C10 -170.9(2) . . . . ?
C9 C1 C2 S2 177.9(2) . . . . ?
S1 C1 C2 S2 2.2(3) . . . . ?
C3 S2 C2 C1 6.7(2) . . . . ?
C3 S2 C2 C10 -179.3(2) . . . . ?
C2 S2 C3 C4 167.4(3) . . . . ?
C2 S2 C3 S1 -13.20(18) . . . . ?
C1 S1 C3 C4 -166.5(3) . . . . ?
C1 S1 C3 S2 14.12(18) . . . . ?
S2 C3 C4 S4 2.2(4) . . . . ?
S1 C3 C4 S4 -177.18(17) . . . . ?
S2 C3 C4 S3 -179.74(17) . . . . ?
S1 C3 C4 S3 0.9(4) . . . . ?
C6 S4 C4 C3 -162.7(3) . . . . ?
C6 S4 C4 S3 19.1(2) . . . . ?
C5 S3 C4 C3 163.3(3) . . . . ?
C5 S3 C4 S4 -18.5(2) . . . . ?
C7 S5 C5 C6 79.3(4) . . . . ?
C7 S5 C5 S3 -98.6(3) . . . . ?
C4 S3 C5 C6 10.3(3) . . . . ?
C4 S3 C5 S5 -171.6(2) . . . . ?
S5 C5 C6 S6 0.6(5) . . . . ?
S3 C5 C6 S6 178.5(2) . . . . ?
S5 C5 C6 S4 -176.5(2) . . . . ?
S3 C5 C6 S4 1.4(4) . . . . ?
C8 S6 C6 C5 157.2(6) . . . . ?
C8 S6 C6 S4 -25.8(6) . . . . ?
C4 S4 C6 C5 -12.4(4) . . . . ?
C4 S4 C6 S6 170.5(3) . . . . ?
Zn1 O2 C9 O1 18.8(4) . . . . ?
Zn1 O2 C9 C1 -163.81(16) . . . . ?
C2 C1 C9 O1 -100.7(3) . . . . ?
S1 C1 C9 O1 75.0(3) . . . . ?
C2 C1 C9 O2 81.6(4) . . . . ?
S1 C1 C9 O2 -102.7(2) . . . . ?
C1 C2 C10 O4 -178.9(3) . . . . ?
S2 C2 C10 O4 7.9(3) . . . . ?
C1 C2 C10 O3 2.7(4) . . . . ?
S2 C2 C10 O3 -170.5(2) . . . . ?
C15 N1 C11 C12 -0.7(5) . . . . ?
C17 N1 C11 C12 -178.1(3) . . . . ?
N1 C11 C12 C13 2.8(5) . . . . ?
C11 C12 C13 C14 -3.3(5) . . . . ?
C11 C12 C13 C16 175.4(3) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C16 C13 C14 C15 -176.7(3) . . . . ?
C11 N1 C15 C14 -0.7(5) . . . . ?
C17 N1 C15 C14 176.7(3) . . . . ?
C13 C14 C15 N1 -0.1(6) . . . . ?
C14 C13 C16 C16 13.3(7) . . . 3_676 ?
C12 C13 C16 C16 -165.4(4) . . . 3_676 ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.583
_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_3'
_database_code_depnum_ccdc_archive 'CCDC 1838008'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 Mn N2 O14 S12'
_chemical_formula_weight         1140.34

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.957(3)
_cell_length_b                   10.7952(19)
_cell_length_c                   15.701(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.815(4)
_cell_angle_gamma                90
_cell_volume                     2357.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8610
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.875
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            5311
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5311
_reflns_number_gt                3546
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0757P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5311
_refine_ls_number_parameters     314
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      12.292
_refine_ls_shift/su_max          0.013
_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_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 0.03167(18) Uani 1 2 d S . P . .
S1 S 0.17830(7) 0.18320(8) -0.02157(5) 0.0381(2) Uani 1 1 d . . . . .
S2 S 0.24551(7) -0.01793(7) 0.09478(5) 0.0383(2) Uani 1 1 d . . . . .
S3 S 0.03992(7) -0.01538(8) -0.13362(5) 0.0397(2) Uani 1 1 d . . . . .
S4 S 0.10617(9) -0.20928(9) -0.01132(6) 0.0594(3) Uani 1 1 d . . . . .
S5 S -0.03504(8) -0.20119(9) -0.26754(6) 0.0466(3) Uani 1 1 d . . . . .
S6 S 0.04092(14) -0.41458(11) -0.13493(10) 0.1126(8) Uani 1 1 d . . . . .
O1 O 0.28342(18) 0.4245(2) 0.07364(16) 0.0453(6) Uani 1 1 d . . . . .
O2 O 0.39755(18) 0.3473(2) -0.00330(14) 0.0382(6) Uani 1 1 d . . . . .
O3 O 0.43167(18) 0.2288(2) 0.18546(14) 0.0429(6) Uani 1 1 d . . . . .
O4 O 0.4060(2) 0.0291(2) 0.21239(14) 0.0460(7) Uani 1 1 d . . . . .
O5 O 0.3903(2) 0.6261(2) 0.04231(16) 0.0417(6) Uani 1 1 d D . . . .
O6 O 0.5348(2) 0.4387(3) 0.13133(15) 0.0503(7) Uani 1 1 d D . . . .
O7 O 0.4274(2) 0.7658(3) 0.18243(18) 0.0494(8) Uani 1 1 d D . . . .
N1 N 0.7225(3) 0.1043(3) 0.2249(2) 0.0536(8) Uani 1 1 d . . . . .
C1 C 0.2826(2) 0.2109(3) 0.04573(17) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.3120(2) 0.1212(3) 0.10033(17) 0.0276(6) Uani 1 1 d . . . . .
C3 C 0.1717(2) 0.0257(3) 0.00404(19) 0.0327(7) Uani 1 1 d . . . . .
C4 C 0.1138(2) -0.0541(3) -0.0416(2) 0.0362(7) Uani 1 1 d . . . . .
C5 C 0.0237(3) -0.1706(3) -0.1661(2) 0.0404(8) Uani 1 1 d . . . . .
C6 C 0.0550(3) -0.2577(3) -0.1114(3) 0.0564(11) Uani 1 1 d . . . . .
C7 C -0.1521(4) -0.2226(8) -0.2415(3) 0.130(3) Uani 1 1 d . . . . .
H7A H -0.187722 -0.147226 -0.251611 0.196 Uiso 1 1 calc DR U . . .
H7B H -0.151724 -0.244919 -0.182287 0.196 Uiso 1 1 calc DR U . . .
H7C H -0.181715 -0.287596 -0.276189 0.196 Uiso 1 1 calc R U . . .
C8 C 0.1252(9) -0.4849(6) -0.0651(7) 0.280(9) Uani 1 1 d . . . . .
H8A H 0.146150 -0.427909 -0.020439 0.420 Uiso 1 1 calc R U . . .
H8B H 0.179245 -0.509551 -0.095163 0.420 Uiso 1 1 calc R U . . .
H8C H 0.097426 -0.556610 -0.040691 0.420 Uiso 1 1 calc R U . . .
C9 C 0.3256(3) 0.3391(3) 0.03926(19) 0.0323(7) Uani 1 1 d . . . . .
C10 C 0.3905(2) 0.1278(3) 0.17182(18) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.6925(3) -0.0113(4) 0.2253(3) 0.0595(11) Uani 1 1 d . . . . .
H11 H 0.713539 -0.062611 0.270631 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6310(3) -0.0579(4) 0.1605(2) 0.0568(11) Uani 1 1 d . . . . .
H12 H 0.612151 -0.140490 0.161554 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5969(3) 0.0181(4) 0.0933(2) 0.0508(10) Uani 1 1 d . . . . .
C14 C 0.6296(4) 0.1394(4) 0.0946(3) 0.0604(12) Uani 1 1 d . . . . .
H14 H 0.608426 0.193472 0.050877 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6929(4) 0.1798(4) 0.1601(3) 0.0628(12) Uani 1 1 d . . . . .
H15 H 0.715734 0.260741 0.159571 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5258(3) -0.0335(4) 0.0273(2) 0.0549(10) Uani 1 1 d . . . . .
H16 H 0.517835 -0.118958 0.025054 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7865(4) 0.1516(5) 0.2970(3) 0.0745(14) Uani 1 1 d . . . . .
H17A H 0.749510 0.198134 0.334799 0.112 Uiso 1 1 calc R U . . .
H17B H 0.834511 0.204283 0.275705 0.112 Uiso 1 1 calc R U . . .
H17C H 0.817164 0.083371 0.327533 0.112 Uiso 1 1 calc R U . . .
H7D H 0.422(2) 0.827(3) 0.1863(19) 0.011(9) Uiso 1 1 d . . . . .
H6A H 0.502(3) 0.377(3) 0.143(2) 0.053(12) Uiso 1 1 d D . . . .
H6B H 0.549(4) 0.481(4) 0.176(2) 0.082(17) Uiso 1 1 d D . . . .
H5A H 0.403(4) 0.668(4) 0.088(2) 0.092(18) Uiso 1 1 d D . . . .
H7E H 0.473(4) 0.740(6) 0.217(4) 0.11(2) Uiso 1 1 d . . . . .
H5B H 0.342(3) 0.583(4) 0.050(3) 0.086(18) Uiso 1 1 d 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
Mn1 O5 2.194(3) 3_665 ?
Mn1 O5 2.194(3) . ?
Mn1 O2 2.180(2) . ?
Mn1 O2 2.180(2) 3_665 ?
Mn1 O6 2.181(2) . ?
Mn1 O6 2.181(2) 3_665 ?
S1 C1 1.751(3) . ?
S1 C3 1.751(3) . ?
S2 C3 1.751(3) . ?
S2 C2 1.764(3) . ?
S3 C4 1.754(3) . ?
S3 C5 1.761(3) . ?
S4 C4 1.747(3) . ?
S4 C6 1.750(4) . ?
S5 C5 1.760(3) . ?
S5 C7 1.733(6) . ?
S6 C6 1.741(4) . ?
S6 C8 1.716(6) . ?
O1 C9 1.242(4) . ?
O2 C9 1.255(4) . ?
O3 C10 1.243(4) . ?
O4 C10 1.251(4) . ?
O5 H5A 0.853(19) . ?
O5 H5B 0.843(19) . ?
O6 H6A 0.838(19) . ?
O6 H6B 0.839(19) . ?
O7 H7D 0.67(3) . ?
O7 H7E 0.85(6) . ?
N1 C11 1.317(6) . ?
N1 C15 1.342(5) . ?
N1 C17 1.474(6) . ?
C1 C2 1.334(4) . ?
C1 C9 1.515(4) . ?
C2 C10 1.503(4) . ?
C3 C4 1.347(4) . ?
C5 C6 1.323(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.370(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(6) . ?
C13 C16 1.481(6) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.294(8) 3_655 ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O5 180.0 3_665 . ?
O5 Mn1 O2 89.81(10) 3_665 . ?
O5 Mn1 O2 90.19(10) . . ?
O5 Mn1 O2 90.19(10) 3_665 3_665 ?
O5 Mn1 O2 89.81(10) . 3_665 ?
O2 Mn1 O2 180.00(7) . 3_665 ?
O5 Mn1 O6 89.55(11) 3_665 . ?
O5 Mn1 O6 90.45(11) . . ?
O2 Mn1 O6 83.51(9) . . ?
O2 Mn1 O6 96.49(9) 3_665 . ?
O5 Mn1 O6 90.45(11) 3_665 3_665 ?
O5 Mn1 O6 89.55(11) . 3_665 ?
O2 Mn1 O6 96.49(9) . 3_665 ?
O2 Mn1 O6 83.51(9) 3_665 3_665 ?
O6 Mn1 O6 180.0 . 3_665 ?
C1 S1 C3 94.80(14) . . ?
C3 S2 C2 94.69(14) . . ?
C4 S3 C5 93.67(15) . . ?
C4 S4 C6 94.13(16) . . ?
C5 S5 C7 100.9(2) . . ?
C6 S6 C8 103.6(3) . . ?
C9 O2 Mn1 126.4(2) . . ?
Mn1 O5 H5A 119(4) . . ?
Mn1 O5 H5B 107(4) . . ?
H5A O5 H5B 106(5) . . ?
Mn1 O6 H6A 112(3) . . ?
Mn1 O6 H6B 129(3) . . ?
H6A O6 H6B 110(4) . . ?
H7D O7 H7E 110(5) . . ?
C11 N1 C15 120.1(4) . . ?
C11 N1 C17 119.9(4) . . ?
C15 N1 C17 120.0(4) . . ?
C2 C1 C9 127.1(3) . . ?
C2 C1 S1 117.3(2) . . ?
C9 C1 S1 115.4(2) . . ?
C1 C2 C10 127.7(3) . . ?
C1 C2 S2 117.0(2) . . ?
C10 C2 S2 115.1(2) . . ?
C4 C3 S1 122.7(2) . . ?
C4 C3 S2 123.1(3) . . ?
S1 C3 S2 114.19(17) . . ?
C3 C4 S4 121.1(2) . . ?
C3 C4 S3 124.8(3) . . ?
S4 C4 S3 114.06(18) . . ?
C6 C5 S5 123.9(3) . . ?
C6 C5 S3 117.5(3) . . ?
S5 C5 S3 118.6(2) . . ?
C5 C6 S6 121.9(3) . . ?
C5 C6 S4 117.3(3) . . ?
S6 C6 S4 120.8(2) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 127.5(3) . . ?
O1 C9 C1 116.4(3) . . ?
O2 C9 C1 116.1(3) . . ?
O4 C10 O3 127.0(3) . . ?
O4 C10 C2 115.1(3) . . ?
O3 C10 C2 117.9(3) . . ?
N1 C11 C12 121.6(4) . . ?
N1 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 117.1(4) . . ?
C14 C13 C16 124.4(4) . . ?
C12 C13 C16 118.4(4) . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N1 C15 C14 120.9(4) . . ?
N1 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C16 C13 123.9(6) 3_655 . ?
C16 C16 H16 118.1 3_655 . ?
C13 C16 H16 118.1 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 -10.3(3) . . . . ?
C3 S1 C1 C9 173.8(3) . . . . ?
C9 C1 C2 C10 4.1(6) . . . . ?
S1 C1 C2 C10 -171.3(3) . . . . ?
C9 C1 C2 S2 178.3(3) . . . . ?
S1 C1 C2 S2 3.0(4) . . . . ?
C3 S2 C2 C1 6.0(3) . . . . ?
C3 S2 C2 C10 -179.0(2) . . . . ?
C1 S1 C3 C4 -166.8(3) . . . . ?
C1 S1 C3 S2 14.1(2) . . . . ?
C2 S2 C3 C4 168.1(3) . . . . ?
C2 S2 C3 S1 -12.9(2) . . . . ?
S1 C3 C4 S4 -177.5(2) . . . . ?
S2 C3 C4 S4 1.5(5) . . . . ?
S1 C3 C4 S3 1.9(5) . . . . ?
S2 C3 C4 S3 -179.1(2) . . . . ?
C6 S4 C4 C3 -162.3(4) . . . . ?
C6 S4 C4 S3 18.3(3) . . . . ?
C5 S3 C4 C3 163.1(3) . . . . ?
C5 S3 C4 S4 -17.5(2) . . . . ?
C7 S5 C5 C6 83.9(5) . . . . ?
C7 S5 C5 S3 -94.6(4) . . . . ?
C4 S3 C5 C6 9.5(4) . . . . ?
C4 S3 C5 S5 -171.8(2) . . . . ?
S5 C5 C6 S6 0.0(6) . . . . ?
S3 C5 C6 S6 178.6(3) . . . . ?
S5 C5 C6 S4 -176.8(2) . . . . ?
S3 C5 C6 S4 1.8(5) . . . . ?
C8 S6 C6 C5 160.2(7) . . . . ?
C8 S6 C6 S4 -23.2(7) . . . . ?
C4 S4 C6 C5 -12.2(4) . . . . ?
C4 S4 C6 S6 171.0(3) . . . . ?
Mn1 O2 C9 O1 20.3(5) . . . . ?
Mn1 O2 C9 C1 -162.87(18) . . . . ?
C2 C1 C9 O1 -99.9(4) . . . . ?
S1 C1 C9 O1 75.5(3) . . . . ?
C2 C1 C9 O2 82.9(4) . . . . ?
S1 C1 C9 O2 -101.6(3) . . . . ?
C1 C2 C10 O4 -177.9(3) . . . . ?
S2 C2 C10 O4 7.7(4) . . . . ?
C1 C2 C10 O3 3.2(5) . . . . ?
S2 C2 C10 O3 -171.2(3) . . . . ?
C15 N1 C11 C12 0.0(7) . . . . ?
C17 N1 C11 C12 178.3(4) . . . . ?
N1 C11 C12 C13 -1.6(7) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C11 C12 C13 C16 -176.2(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C16 C13 C14 C15 177.6(4) . . . . ?
C11 N1 C15 C14 1.6(7) . . . . ?
C17 N1 C15 C14 -176.7(4) . . . . ?
C13 C14 C15 N1 -1.7(7) . . . . ?
C14 C13 C16 C16 -12.6(8) . . . 3_655 ?
C12 C13 C16 C16 164.8(5) . . . 3_655 ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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 1838006'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H42 N2 O14 S12 Zn'
_chemical_formula_weight         1152.89

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'
Zn Zn 0.2839 1.4301 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.2765(19)
_cell_length_b                   10.2073(13)
_cell_length_c                   16.037(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.050(5)
_cell_angle_gamma                90
_cell_volume                     2335.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6812
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.2

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18865
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4041
_reflns_number_gt                3049
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0010P)²+26.0000P] 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         4041
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.1917
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
Zn1 Zn 1.000000 1.000000 0.500000 0.0241(3) Uani 1 2 d S . P . .
S1 S 0.68279(13) 0.6668(2) 0.49050(12) 0.0319(5) Uani 1 1 d . . . . .
S2 S 0.74316(14) 0.4656(2) 0.61393(11) 0.0325(5) Uani 1 1 d . . . . .
S3 S 0.55401(14) 0.4374(3) 0.39136(13) 0.0470(7) Uani 1 1 d . . . . .
S4 S 0.6256(2) 0.2418(3) 0.51657(16) 0.0592(8) Uani 1 1 d . . . . .
S5 S 0.4980(2) 0.2250(5) 0.26570(18) 0.0918(14) Uani 1 1 d . . . . .
S6 S 0.5822(2) 0.0020(4) 0.4146(2) 0.0774(10) Uani 1 1 d . . . . .
O1 O 0.7832(4) 0.9323(6) 0.5749(3) 0.0330(13) Uani 1 1 d . . . . .
O2 O 0.8990(3) 0.8451(5) 0.4997(3) 0.0268(12) Uani 1 1 d . . . . .
O3 O 0.9323(3) 0.7286(5) 0.6826(3) 0.0293(12) Uani 1 1 d . . . . .
O4 O 0.8941(4) 0.5256(5) 0.7262(3) 0.0309(13) Uani 1 1 d . . . . .
O5 O 0.9017(3) 1.1318(5) 0.5478(3) 0.0287(12) Uani 1 1 d . . . . .
O6 O 1.0402(4) 0.9337(6) 0.6213(3) 0.0319(13) Uani 1 1 d . . . . .
O7 O 0.9224(4) 1.2518(6) 0.6994(3) 0.0318(13) Uani 1 1 d . . . . .
N1 N 1.2212(4) 1.5835(8) 0.7150(4) 0.0346(17) Uani 1 1 d . . . . .
C1 C 0.7844(5) 0.7032(8) 0.5528(4) 0.0240(16) Uani 1 1 d . . . . .
C2 C 0.8102(5) 0.6113(8) 0.6103(4) 0.0251(17) Uani 1 1 d . . . . .
C3 C 0.6769(5) 0.5014(8) 0.5217(4) 0.0280(17) Uani 1 1 d . . . . .
C4 C 0.6254(5) 0.4082(9) 0.4815(5) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.5459(6) 0.2643(12) 0.3663(6) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.5800(7) 0.1778(12) 0.4220(6) 0.057(3) Uani 1 1 d . . . . .
C7 C 0.3824(10) 0.230(3) 0.2794(9) 0.164(11) Uani 1 1 d . . . . .
H7A H 0.364979 0.160962 0.318195 0.247 Uiso 1 1 calc R U . . .
H7B H 0.348810 0.217312 0.225676 0.247 Uiso 1 1 calc R U . . .
H7C H 0.365630 0.315766 0.302418 0.247 Uiso 1 1 calc R U . . .
C8 C 0.6981(9) -0.0163(13) 0.3749(7) 0.078(4) Uani 1 1 d . . . . .
H8A H 0.702792 0.034667 0.323402 0.117 Uiso 1 1 calc R U . . .
H8B H 0.709834 -0.108991 0.363102 0.117 Uiso 1 1 calc R U . . .
H8C H 0.744632 0.015367 0.416503 0.117 Uiso 1 1 calc R U . . .
C9 C 0.8257(5) 0.8375(8) 0.5424(4) 0.0258(17) Uani 1 1 d . . . . .
C10 C 0.8861(5) 0.6254(8) 0.6784(4) 0.0261(17) Uani 1 1 d . . . . .
C11 C 1.1973(6) 1.6608(10) 0.6501(5) 0.037(2) Uani 1 1 d . . . . .
H11 H 1.225929 1.744336 0.645418 0.045 Uiso 1 1 calc R U . . .
C12 C 1.1322(6) 1.6213(10) 0.5904(5) 0.038(2) Uani 1 1 d . . . . .
H12 H 1.115844 1.678129 0.545217 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0900(5) 1.4995(9) 0.5952(4) 0.0299(18) Uani 1 1 d . . . . .
C14 C 1.1175(5) 1.4203(9) 0.6609(4) 0.034(2) Uani 1 1 d . . . . .
H14 H 1.092613 1.334226 0.664481 0.041 Uiso 1 1 calc R U . . .
C15 C 1.1809(6) 1.4640(10) 0.7219(5) 0.039(2) Uani 1 1 d . . . . .
H15 H 1.196302 1.410124 0.768753 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0132(5) 1.4513(8) 0.5356(4) 0.0303(18) Uani 1 1 d . . . . .
H16A H 0.956622 1.432981 0.567597 0.036 Uiso 1 1 calc R U . . .
H16B H 1.033463 1.367711 0.510617 0.036 Uiso 1 1 calc R U . . .
C17 C 1.2872(6) 1.6298(10) 0.7827(5) 0.045(2) Uani 1 1 d . . . . .
H17A H 1.284912 1.725601 0.785813 0.067 Uiso 1 1 calc R U . . .
H17B H 1.350962 1.601784 0.770753 0.067 Uiso 1 1 calc R U . . .
H17C H 1.269029 1.592425 0.836036 0.067 Uiso 1 1 calc R U . . .


_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
Zn1 O5 2.108(5) . ?
Zn1 O5 2.108(5) 3_776 ?
Zn1 O6 2.119(5) . ?
Zn1 O6 2.119(5) 3_776 ?
Zn1 O2 2.140(5) . ?
Zn1 O2 2.140(5) 3_776 ?
S1 C3 1.764(9) . ?
S1 C1 1.771(7) . ?
S2 C3 1.765(7) . ?
S2 C2 1.770(8) . ?
S3 C4 1.765(8) . ?
S3 C5 1.815(12) . ?
S4 C6 1.755(9) . ?
S4 C4 1.789(10) . ?
S5 C7 1.673(14) . ?
S5 C5 1.776(9) . ?
S6 C6 1.799(12) . ?
S6 C8 1.804(12) . ?
O1 C9 1.264(9) . ?
O2 C9 1.273(8) . ?
O3 C10 1.243(9) . ?
O4 C10 1.277(9) . ?
N1 C11 1.340(11) . ?
N1 C15 1.355(11) . ?
N1 C17 1.488(10) . ?
C1 C2 1.357(10) . ?
C1 C9 1.504(11) . ?
C2 C10 1.518(10) . ?
C3 C4 1.352(11) . ?
C5 C6 1.335(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.371(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(11) . ?
C13 C16 1.510(10) . ?
C14 C15 1.383(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C16 1.551(15) 3_786 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O5 180.0 . 3_776 ?
O5 Zn1 O6 91.84(19) . . ?
O5 Zn1 O6 88.2(2) 3_776 . ?
O5 Zn1 O6 88.16(19) . 3_776 ?
O5 Zn1 O6 91.84(19) 3_776 3_776 ?
O6 Zn1 O6 180.0 . 3_776 ?
O5 Zn1 O2 90.86(19) . . ?
O5 Zn1 O2 89.14(19) 3_776 . ?
O6 Zn1 O2 85.80(19) . . ?
O6 Zn1 O2 94.20(19) 3_776 . ?
O5 Zn1 O2 89.14(19) . 3_776 ?
O5 Zn1 O2 90.86(19) 3_776 3_776 ?
O6 Zn1 O2 94.20(19) . 3_776 ?
O6 Zn1 O2 85.80(19) 3_776 3_776 ?
O2 Zn1 O2 180.00(19) . 3_776 ?
C3 S1 C1 95.0(3) . . ?
C3 S2 C2 94.1(4) . . ?
C4 S3 C5 92.7(5) . . ?
C6 S4 C4 94.9(5) . . ?
C7 S5 C5 102.9(6) . . ?
C6 S6 C8 98.3(6) . . ?
C9 O2 Zn1 127.6(5) . . ?
C11 N1 C15 119.8(7) . . ?
C11 N1 C17 121.1(8) . . ?
C15 N1 C17 119.0(7) . . ?
C2 C1 C9 127.4(6) . . ?
C2 C1 S1 115.8(6) . . ?
C9 C1 S1 116.4(5) . . ?
C1 C2 C10 126.3(7) . . ?
C1 C2 S2 118.0(5) . . ?
C10 C2 S2 115.4(5) . . ?
C4 C3 S1 124.7(6) . . ?
C4 C3 S2 121.3(7) . . ?
S1 C3 S2 114.0(4) . . ?
C3 C4 S3 124.1(7) . . ?
C3 C4 S4 121.6(6) . . ?
S3 C4 S4 114.4(5) . . ?
C6 C5 S5 125.3(9) . . ?
C6 C5 S3 118.5(7) . . ?
S5 C5 S3 116.1(7) . . ?
C5 C6 S4 116.6(8) . . ?
C5 C6 S6 128.5(8) . . ?
S4 C6 S6 114.9(7) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 126.2(7) . . ?
O1 C9 C1 117.1(6) . . ?
O2 C9 C1 116.6(7) . . ?
O3 C10 O4 127.3(7) . . ?
O3 C10 C2 118.9(7) . . ?
O4 C10 C2 113.8(7) . . ?
N1 C11 C12 121.1(9) . . ?
N1 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 117.2(7) . . ?
C14 C13 C16 118.3(8) . . ?
C12 C13 C16 124.4(7) . . ?
C15 C14 C13 121.0(9) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N1 C15 C14 120.1(8) . . ?
N1 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C16 C16 114.1(8) . 3_786 ?
C13 C16 H16A 108.7 . . ?
C16 C16 H16A 108.7 3_786 . ?
C13 C16 H16B 108.7 . . ?
C16 C16 H16B 108.7 3_786 . ?
H16A C16 H16B 107.6 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 -11.8(6) . . . . ?
C3 S1 C1 C9 174.6(5) . . . . ?
C9 C1 C2 C10 1.2(12) . . . . ?
S1 C1 C2 C10 -171.6(6) . . . . ?
C9 C1 C2 S2 175.0(6) . . . . ?
S1 C1 C2 S2 2.2(8) . . . . ?
C3 S2 C2 C1 8.6(6) . . . . ?
C3 S2 C2 C10 -176.9(5) . . . . ?
C1 S1 C3 C4 -164.0(7) . . . . ?
C1 S1 C3 S2 17.5(4) . . . . ?
C2 S2 C3 C4 165.0(7) . . . . ?
C2 S2 C3 S1 -16.4(5) . . . . ?
S1 C3 C4 S3 -0.9(10) . . . . ?
S2 C3 C4 S3 177.5(4) . . . . ?
S1 C3 C4 S4 178.7(4) . . . . ?
S2 C3 C4 S4 -2.9(10) . . . . ?
C5 S3 C4 C3 163.6(7) . . . . ?
C5 S3 C4 S4 -16.0(5) . . . . ?
C6 S4 C4 C3 -162.2(7) . . . . ?
C6 S4 C4 S3 17.4(6) . . . . ?
C7 S5 C5 C6 100.4(13) . . . . ?
C7 S5 C5 S3 -83.2(11) . . . . ?
C4 S3 C5 C6 8.4(9) . . . . ?
C4 S3 C5 S5 -168.3(5) . . . . ?
S5 C5 C6 S4 178.8(5) . . . . ?
S3 C5 C6 S4 2.5(12) . . . . ?
S5 C5 C6 S6 -3.5(15) . . . . ?
S3 C5 C6 S6 -179.8(6) . . . . ?
C4 S4 C6 C5 -11.8(9) . . . . ?
C4 S4 C6 S6 170.2(6) . . . . ?
C8 S6 C6 C5 94.4(11) . . . . ?
C8 S6 C6 S4 -87.8(7) . . . . ?
Zn1 O2 C9 O1 21.7(10) . . . . ?
Zn1 O2 C9 C1 -160.3(4) . . . . ?
C2 C1 C9 O1 -97.7(9) . . . . ?
S1 C1 C9 O1 75.1(7) . . . . ?
C2 C1 C9 O2 84.1(9) . . . . ?
S1 C1 C9 O2 -103.2(6) . . . . ?
C1 C2 C10 O3 -1.9(11) . . . . ?
S2 C2 C10 O3 -175.9(5) . . . . ?
C1 C2 C10 O4 177.7(7) . . . . ?
S2 C2 C10 O4 3.8(8) . . . . ?
C15 N1 C11 C12 0.3(12) . . . . ?
C17 N1 C11 C12 -176.0(7) . . . . ?
N1 C11 C12 C13 -0.6(12) . . . . ?
C11 C12 C13 C14 -1.2(11) . . . . ?
C11 C12 C13 C16 175.8(7) . . . . ?
C12 C13 C14 C15 3.5(11) . . . . ?
C16 C13 C14 C15 -173.8(7) . . . . ?
C11 N1 C15 C14 2.0(11) . . . . ?
C17 N1 C15 C14 178.3(7) . . . . ?
C13 C14 C15 N1 -3.9(12) . . . . ?
C14 C13 C16 C16 179.4(8) . . . 3_786 ?
C12 C13 C16 C16 2.3(12) . . . 3_786 ?

_refine_diff_density_max         1.373
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1838009'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H42 Mn N2 O14 S12'
_chemical_formula_weight         1142.35

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.0309(10)
_cell_length_b                   10.3024(7)
_cell_length_c                   16.0378(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.634(2)
_cell_angle_gamma                90
_cell_volume                     2313.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8238
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1178
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.892
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20339
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.722
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4034
_reflns_number_gt                3075
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0100P)²+17.0000P] 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         4034
_refine_ls_number_parameters     321
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.098
_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 1.000000 0.000000 0.0450(4) Uani 1 2 d S . P . .
S1 S 0.17967(15) 0.66665(19) -0.01533(11) 0.0592(5) Uani 1 1 d . . . . .
S2 S 0.24127(17) 0.46683(17) 0.10706(11) 0.0614(6) Uani 1 1 d . . . . .
S3 S 0.04631(19) 0.4503(3) -0.11854(15) 0.0978(10) Uani 1 1 d . . . . .
S4 S 0.1273(12) 0.2414(13) 0.0093(6) 0.084(4) Uani 0.67(3) 1 d . U P A 1
S4A S 0.0825(18) 0.2829(15) -0.0009(7) 0.069(4) Uani 0.33(3) 1 d . . P A 2
S5 S -0.0320(6) 0.2792(12) -0.2574(4) 0.085(3) Uani 0.59(2) 1 d . U P B 1
S5A S -0.0024(7) 0.2101(14) -0.2338(6) 0.075(3) Uani 0.41(2) 1 d . U P A 2
S6 S 0.0756(8) 0.0120(9) -0.0934(8) 0.215(6) Uani 0.700(13) 1 d . U P A 1
C8 C 0.1978(14) -0.0122(14) -0.1259(9) 0.105(5) Uani 0.700(13) 1 d . U P A 1
S6A S 0.0120(11) 0.0650(8) -0.1208(9) 0.141(7) Uani 0.300(13) 1 d . U P A 2
C8A C 0.0976(12) -0.0069(19) -0.0822(9) 0.006(4) Uiso 0.300(13) 1 d . . P A 2
O1 O 0.2808(4) 0.9258(4) 0.0749(3) 0.0519(12) Uani 1 1 d . . . . .
O2 O 0.3945(4) 0.8434(4) -0.0014(2) 0.0473(12) Uani 1 1 d . . . . .
O3 O 0.4306(4) 0.7252(4) 0.1838(2) 0.0471(12) Uani 1 1 d . . . . .
O4 O 0.3939(4) 0.5228(4) 0.2224(2) 0.0519(13) Uani 1 1 d . . . . .
O5 O 0.4624(4) 1.0673(4) -0.1272(2) 0.0508(12) Uani 1 1 d . . . . .
O6 O 0.6066(4) 0.8681(4) -0.0477(2) 0.0523(13) Uani 1 1 d . . . . .
N1 N 0.2769(5) 0.0891(5) 0.2810(3) 0.0567(17) Uani 1 1 d . . . . .
C1 C 0.2800(5) 0.7011(6) 0.0501(3) 0.0437(16) Uani 1 1 d . . . . .
C2 C 0.3083(5) 0.6107(6) 0.1072(3) 0.0442(16) Uani 1 1 d . . . . .
C3 C 0.1725(6) 0.5040(8) 0.0150(4) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.1184(7) 0.4159(9) -0.0278(5) 0.075(3) Uani 1 1 d . . . . .
C5 C 0.0326(10) 0.2846(17) -0.1477(8) 0.134(6) Uani 1 1 d . . . . .
C6 C 0.0630(12) 0.1990(15) -0.0912(10) 0.144(5) Uani 1 1 d . U . . .
C7 C -0.1379(9) 0.2452(15) -0.2293(7) 0.127(4) Uani 1 1 d . U . . .
C9 C 0.3231(5) 0.8349(6) 0.0415(3) 0.0432(16) Uani 1 1 d . . . . .
C10 C 0.3849(5) 0.6221(6) 0.1766(3) 0.0438(16) Uani 1 1 d . . . . .
C11 C 0.2987(7) 0.1652(7) 0.3468(4) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.269311 0.245713 0.350985 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3648(7) 0.1244(7) 0.4087(4) 0.070(3) Uani 1 1 d . . . . .
H12 H 0.380213 0.177649 0.454376 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4085(6) 0.0037(7) 0.4029(4) 0.059(2) Uani 1 1 d . . . . .
C14 C 0.3816(7) -0.0724(7) 0.3357(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.406676 -0.155514 0.331614 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3195(7) -0.0282(7) 0.2757(5) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.305117 -0.079551 0.228886 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4870(7) -0.0476(6) 0.4653(4) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.465522 -0.127944 0.489407 0.081 Uiso 1 1 calc R U . . .
H16B H 0.543497 -0.066740 0.435657 0.081 Uiso 1 1 calc R U . . .
C17 C 0.2108(7) 0.1340(8) 0.2127(5) 0.074(3) Uani 1 1 d . . . . .
H17A H 0.194277 0.223020 0.221958 0.112 Uiso 1 1 calc R U . . .
H17B H 0.154002 0.081748 0.210636 0.112 Uiso 1 1 calc R U . . .
H17C H 0.240686 0.126580 0.160695 0.112 Uiso 1 1 calc R U . . .
O7 O 0.4213(4) 0.2531(4) 0.1964(2) 0.0487(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
Mn1 O5 2.187(4) 3_675 ?
Mn1 O5 2.187(4) . ?
Mn1 O2 2.188(4) 3_675 ?
Mn1 O2 2.189(4) . ?
Mn1 O6 2.194(4) 3_675 ?
Mn1 O6 2.194(4) . ?
S1 C1 1.739(7) . ?
S1 C3 1.750(8) . ?
S2 C3 1.754(8) . ?
S2 C2 1.755(6) . ?
S3 C4 1.755(10) . ?
S3 C5 1.777(15) . ?
S4 C6 1.848(19) . ?
S4 C4 1.895(19) . ?
S4A C4 1.531(12) . ?
S4A C6 1.693(18) . ?
S5 C7 1.618(13) . ?
S5 C5 1.928(16) . ?
S5A C5 1.628(11) . ?
S5A C7 1.941(17) . ?
S5A S6A 2.347(19) . ?
S6 C8 1.84(2) . ?
S6 C6 1.936(19) . ?
S6A C8A 1.510(19) . ?
S6A C6 1.613(15) . ?
O1 C9 1.248(7) . ?
O2 C9 1.254(8) . ?
O3 C10 1.242(7) . ?
O4 C10 1.261(7) . ?
N1 C11 1.335(9) . ?
N1 C15 1.353(9) . ?
N1 C17 1.465(10) . ?
C1 C2 1.348(8) . ?
C1 C9 1.515(9) . ?
C2 C10 1.502(10) . ?
C3 C4 1.343(11) . ?
C5 C6 1.32(2) . ?
C11 C12 1.381(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(10) . ?
C13 C16 1.533(12) . ?
C14 C15 1.336(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.511(12) 3_656 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O5 180.0 3_675 . ?
O5 Mn1 O2 95.80(16) 3_675 3_675 ?
O5 Mn1 O2 84.20(16) . 3_675 ?
O5 Mn1 O2 84.20(16) 3_675 . ?
O5 Mn1 O2 95.80(16) . . ?
O2 Mn1 O2 180.0 3_675 . ?
O5 Mn1 O6 90.04(16) 3_675 3_675 ?
O5 Mn1 O6 89.95(16) . 3_675 ?
O2 Mn1 O6 90.87(17) 3_675 3_675 ?
O2 Mn1 O6 89.13(17) . 3_675 ?
O5 Mn1 O6 89.96(16) 3_675 . ?
O5 Mn1 O6 90.05(16) . . ?
O2 Mn1 O6 89.12(17) 3_675 . ?
O2 Mn1 O6 90.88(17) . . ?
O6 Mn1 O6 180.0 3_675 . ?
C1 S1 C3 95.0(4) . . ?
C3 S2 C2 94.8(3) . . ?
C4 S3 C5 94.1(6) . . ?
C6 S4 C4 86.1(10) . . ?
C4 S4A C6 104.7(9) . . ?
C7 S5 C5 97.9(6) . . ?
C5 S5A C7 97.1(7) . . ?
C5 S5A S6A 68.9(8) . . ?
C7 S5A S6A 97.3(7) . . ?
C8 S6 C6 103.1(8) . . ?
C8A S6A C6 88.4(12) . . ?
C8A S6A S5A 131.0(13) . . ?
C6 S6A S5A 72.4(8) . . ?
C9 O2 Mn1 127.5(4) . . ?
C11 N1 C15 119.6(8) . . ?
C11 N1 C17 120.5(7) . . ?
C15 N1 C17 119.8(6) . . ?
C2 C1 C9 126.0(6) . . ?
C2 C1 S1 117.5(5) . . ?
C9 C1 S1 116.3(4) . . ?
C1 C2 C10 128.0(6) . . ?
C1 C2 S2 116.6(6) . . ?
C10 C2 S2 115.1(4) . . ?
C4 C3 S1 123.1(7) . . ?
C4 C3 S2 123.0(7) . . ?
S1 C3 S2 113.9(4) . . ?
C3 C4 S4A 130.2(8) . . ?
C3 C4 S3 124.3(7) . . ?
S4A C4 S3 103.4(7) . . ?
C3 C4 S4 117.2(8) . . ?
S3 C4 S4 118.4(6) . . ?
C6 C5 S5A 109.6(14) . . ?
C6 C5 S3 115.9(9) . . ?
S5A C5 S3 134.3(13) . . ?
C6 C5 S5 136.2(12) . . ?
S3 C5 S5 107.8(10) . . ?
C5 C6 S6A 104.6(12) . . ?
C5 C6 S4A 106.0(13) . . ?
S6A C6 S4A 137.2(12) . . ?
C5 C6 S4 124.1(12) . . ?
C5 C6 S6 132.9(12) . . ?
S4 C6 S6 102.2(12) . . ?
O1 C9 O2 127.0(6) . . ?
O1 C9 C1 116.1(6) . . ?
O2 C9 C1 116.8(5) . . ?
O3 C10 O4 127.3(6) . . ?
O3 C10 C2 118.5(5) . . ?
O4 C10 C2 114.2(6) . . ?
N1 C11 C12 119.9(7) . . ?
N1 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 117.6(8) . . ?
C14 C13 C16 117.9(7) . . ?
C12 C13 C16 124.4(7) . . ?
C15 C14 C13 120.5(8) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 N1 122.0(7) . . ?
C14 C15 H15 119.0 . . ?
N1 C15 H15 119.0 . . ?
C16 C16 C13 112.8(8) 3_656 . ?
C16 C16 H16A 109.0 3_656 . ?
C13 C16 H16A 109.0 . . ?
C16 C16 H16B 109.0 3_656 . ?
C13 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 -9.9(6) . . . . ?
C3 S1 C1 C9 174.5(5) . . . . ?
C9 C1 C2 C10 2.6(11) . . . . ?
S1 C1 C2 C10 -172.5(5) . . . . ?
C9 C1 C2 S2 176.4(5) . . . . ?
S1 C1 C2 S2 1.3(7) . . . . ?
C3 S2 C2 C1 8.1(6) . . . . ?
C3 S2 C2 C10 -177.3(5) . . . . ?
C1 S1 C3 C4 -165.7(7) . . . . ?
C1 S1 C3 S2 15.1(4) . . . . ?
C2 S2 C3 C4 166.2(7) . . . . ?
C2 S2 C3 S1 -14.5(5) . . . . ?
S1 C3 C4 S4A -162.1(16) . . . . ?
S2 C3 C4 S4A 17.1(19) . . . . ?
S1 C3 C4 S3 -0.9(11) . . . . ?
S2 C3 C4 S3 178.3(4) . . . . ?
S1 C3 C4 S4 175.1(5) . . . . ?
S2 C3 C4 S4 -5.7(10) . . . . ?
C6 S4A C4 C3 -155.7(11) . . . . ?
C6 S4A C4 S3 40.2(17) . . . . ?
C5 S3 C4 C3 163.9(8) . . . . ?
C5 S3 C4 S4A -30.7(12) . . . . ?
C5 S3 C4 S4 -12.0(7) . . . . ?
C6 S4 C4 C3 -167.0(8) . . . . ?
C6 S4 C4 S3 9.2(9) . . . . ?
C7 S5A C5 C6 110.9(14) . . . . ?
S6A S5A C5 C6 15.8(12) . . . . ?
C7 S5A C5 S3 -74.9(12) . . . . ?
S6A S5A C5 S3 -169.9(13) . . . . ?
C4 S3 C5 C6 10.4(13) . . . . ?
C4 S3 C5 S5A -163.6(11) . . . . ?
C4 S3 C5 S5 -172.5(6) . . . . ?
S5A C5 C6 S6A -22.4(16) . . . . ?
S3 C5 C6 S6A 162.1(10) . . . . ?
S5A C5 C6 S4A -172.1(11) . . . . ?
S3 C5 C6 S4A 12.4(17) . . . . ?
S3 C5 C6 S4 -6(2) . . . . ?
S5 C5 C6 S4 178.1(9) . . . . ?
S3 C5 C6 S6 -173.7(10) . . . . ?
S5 C5 C6 S6 10(3) . . . . ?
C8A S6A C6 C5 149.4(14) . . . . ?
S5A S6A C6 C5 15.2(11) . . . . ?
C8A S6A C6 S4A -76(3) . . . . ?
S5A S6A C6 S4A 150(2) . . . . ?
C4 S4A C6 C5 -35(2) . . . . ?
C4 S4A C6 S6A -168.6(18) . . . . ?
C4 S4 C6 C5 -1.8(16) . . . . ?
C4 S4 C6 S6 169.0(8) . . . . ?
Mn1 O2 C9 O1 22.7(9) . . . . ?
Mn1 O2 C9 C1 -160.9(4) . . . . ?
C2 C1 C9 O1 -97.5(8) . . . . ?
S1 C1 C9 O1 77.6(6) . . . . ?
C2 C1 C9 O2 85.7(8) . . . . ?
S1 C1 C9 O2 -99.2(6) . . . . ?
C1 C2 C10 O3 -1.2(10) . . . . ?
S2 C2 C10 O3 -175.1(5) . . . . ?
C1 C2 C10 O4 177.8(6) . . . . ?
S2 C2 C10 O4 3.9(7) . . . . ?
C15 N1 C11 C12 0.4(10) . . . . ?
C17 N1 C11 C12 -176.7(7) . . . . ?
N1 C11 C12 C13 -0.3(11) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C11 C12 C13 C16 176.2(7) . . . . ?
C12 C13 C14 C15 3.7(11) . . . . ?
C16 C13 C14 C15 -174.3(7) . . . . ?
C13 C14 C15 N1 -3.8(12) . . . . ?
C11 N1 C15 C14 1.7(11) . . . . ?
C17 N1 C15 C14 178.8(7) . . . . ?
C14 C13 C16 C16 177.7(7) . . . 3_656 ?
C12 C13 C16 C16 -0.2(11) . . . 3_656 ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.107

