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

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

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1418262'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Magnesiumcarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H7 Mg1.50 O7 S'
_chemical_formula_weight         259.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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                   6.4499(3)
_cell_length_b                   19.1637(8)
_cell_length_c                   8.0685(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.557(2)
_cell_angle_gamma                90
_cell_volume                     990.77(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.436
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9372
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2468
_reflns_number_gt                2010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+0.3943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2468
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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
Mg1 Mg 0.0000 0.5000 0.0000 0.0136(2) Uani 1 2 d S . P . .
Mg2 Mg 0.52582(11) 0.51809(4) 0.18452(9) 0.01529(19) Uani 1 1 d . . . . .
S1 S 0.32683(9) 0.27037(3) 0.31329(8) 0.02287(17) Uani 1 1 d . . . . .
O1 O 0.0796(2) 0.45509(8) 0.23201(19) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.3028(2) 0.52901(7) -0.01699(18) 0.0146(3) Uani 1 1 d . . . . .
H2 H 0.2987 0.5788 -0.0449 0.061(11) Uiso 1 1 calc R . . . .
O3 O 0.4136(3) 0.42249(8) 0.2628(2) 0.0240(4) Uani 1 1 d . . . . .
O4 O 0.3341(3) 0.57701(9) 0.3421(2) 0.0253(4) Uani 1 1 d . . . . .
H4A H 0.2106 0.5859 0.2885 0.038 Uiso 1 1 d R U . . .
H4B H 0.3925 0.6171 0.3728 0.038 Uiso 1 1 d R U . . .
O5 O 0.7575(3) 0.50779(10) 0.3850(2) 0.0255(4) Uani 1 1 d . . . . .
H5A H 0.7201 0.4774 0.4546 0.038 Uiso 1 1 d R U . . .
H5B H 0.7785 0.5471 0.4361 0.038 Uiso 1 1 d R U . . .
O6 O 0.3642(3) 0.11786(8) 0.3563(2) 0.0240(4) Uani 1 1 d . . . . .
O7 O 0.0274(3) 0.09648(8) 0.3789(2) 0.0221(4) Uani 1 1 d . . . . .
C6 C 0.1792(4) 0.13651(11) 0.3615(3) 0.0175(4) Uani 1 1 d . . . . .
C5 C 0.1329(4) 0.21232(11) 0.3463(3) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.1557(4) 0.33886(11) 0.3045(3) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.2230(4) 0.41042(11) 0.2650(3) 0.0165(4) Uani 1 1 d . . . . .
C3 C -0.0415(4) 0.31755(13) 0.3268(4) 0.0321(6) Uani 1 1 d . . . . .
H3 H -0.1550 0.3476 0.3255 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0536(4) 0.24502(13) 0.3519(4) 0.0322(6) Uani 1 1 d . . . . .
H4 H -0.1757 0.2219 0.3702 0.039 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
Mg1 O2 2.0499(15) 3_565 ?
Mg1 O2 2.0500(15) . ?
Mg1 O1 2.0711(15) . ?
Mg1 O1 2.0711(15) 3_565 ?
Mg1 O7 2.1078(15) 4_565 ?
Mg1 O7 2.1078(15) 2 ?
Mg1 Mg2 3.5617(7) . ?
Mg1 Mg2 3.5617(7) 3_565 ?
Mg1 Mg2 3.5680(8) 1_455 ?
Mg1 Mg2 3.5680(8) 3_665 ?
Mg2 O2 2.0508(17) 3_665 ?
Mg2 O2 2.0550(16) . ?
Mg2 O6 2.0787(17) 2_655 ?
Mg2 O5 2.0828(17) . ?
Mg2 O3 2.0937(17) . ?
Mg2 O4 2.1861(19) . ?
Mg2 Mg2 3.0383(14) 3_665 ?
Mg2 Mg1 3.5680(8) 1_655 ?
S1 C2 1.711(2) . ?
S1 C5 1.717(2) . ?
O1 C1 1.266(3) . ?
O2 Mg2 2.0508(17) 3_665 ?
O2 H2 0.9800 . ?
O3 C1 1.253(3) . ?
O4 H4A 0.8782 . ?
O4 H4B 0.8787 . ?
O5 H5A 0.8619 . ?
O5 H5B 0.8621 . ?
O6 C6 1.250(3) . ?
O6 Mg2 2.0788(17) 2_645 ?
O7 C6 1.265(3) . ?
O7 Mg1 2.1079(15) 2_545 ?
C6 C5 1.485(3) . ?
C5 C4 1.361(3) . ?
C2 C3 1.368(3) . ?
C2 C1 1.484(3) . ?
C3 C4 1.408(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

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 Mg1 O2 180.0 3_565 . ?
O2 Mg1 O1 88.09(6) 3_565 . ?
O2 Mg1 O1 91.91(6) . . ?
O2 Mg1 O1 91.91(6) 3_565 3_565 ?
O2 Mg1 O1 88.09(6) . 3_565 ?
O1 Mg1 O1 180.0 . 3_565 ?
O2 Mg1 O7 85.64(6) 3_565 4_565 ?
O2 Mg1 O7 94.36(6) . 4_565 ?
O1 Mg1 O7 91.67(6) . 4_565 ?
O1 Mg1 O7 88.33(6) 3_565 4_565 ?
O2 Mg1 O7 94.36(6) 3_565 2 ?
O2 Mg1 O7 85.64(6) . 2 ?
O1 Mg1 O7 88.33(6) . 2 ?
O1 Mg1 O7 91.67(6) 3_565 2 ?
O7 Mg1 O7 180.00(9) 4_565 2 ?
O2 Mg1 Mg2 150.15(4) 3_565 . ?
O2 Mg1 Mg2 29.85(4) . . ?
O1 Mg1 Mg2 62.39(5) . . ?
O1 Mg1 Mg2 117.61(5) 3_565 . ?
O7 Mg1 Mg2 98.80(5) 4_565 . ?
O7 Mg1 Mg2 81.20(5) 2 . ?
O2 Mg1 Mg2 29.85(4) 3_565 3_565 ?
O2 Mg1 Mg2 150.15(4) . 3_565 ?
O1 Mg1 Mg2 117.61(5) . 3_565 ?
O1 Mg1 Mg2 62.39(5) 3_565 3_565 ?
O7 Mg1 Mg2 81.21(5) 4_565 3_565 ?
O7 Mg1 Mg2 98.79(5) 2 3_565 ?
Mg2 Mg1 Mg2 180.0 . 3_565 ?
O2 Mg1 Mg2 29.54(4) 3_565 1_455 ?
O2 Mg1 Mg2 150.46(4) . 1_455 ?
O1 Mg1 Mg2 78.41(5) . 1_455 ?
O1 Mg1 Mg2 101.59(5) 3_565 1_455 ?
O7 Mg1 Mg2 113.56(5) 4_565 1_455 ?
O7 Mg1 Mg2 66.44(5) 2 1_455 ?
Mg2 Mg1 Mg2 129.55(2) . 1_455 ?
Mg2 Mg1 Mg2 50.45(2) 3_565 1_455 ?
O2 Mg1 Mg2 150.46(4) 3_565 3_665 ?
O2 Mg1 Mg2 29.54(4) . 3_665 ?
O1 Mg1 Mg2 101.59(5) . 3_665 ?
O1 Mg1 Mg2 78.41(5) 3_565 3_665 ?
O7 Mg1 Mg2 66.44(5) 4_565 3_665 ?
O7 Mg1 Mg2 113.56(5) 2 3_665 ?
Mg2 Mg1 Mg2 50.45(2) . 3_665 ?
Mg2 Mg1 Mg2 129.55(2) 3_565 3_665 ?
Mg2 Mg1 Mg2 180.0 1_455 3_665 ?
O2 Mg2 O2 84.54(7) 3_665 . ?
O2 Mg2 O6 94.64(7) 3_665 2_655 ?
O2 Mg2 O6 90.10(7) . 2_655 ?
O2 Mg2 O5 94.43(7) 3_665 . ?
O2 Mg2 O5 178.57(8) . . ?
O6 Mg2 O5 88.99(7) 2_655 . ?
O2 Mg2 O3 92.57(7) 3_665 . ?
O2 Mg2 O3 95.33(7) . . ?
O6 Mg2 O3 171.35(8) 2_655 . ?
O5 Mg2 O3 85.69(7) . . ?
O2 Mg2 O4 173.69(7) 3_665 . ?
O2 Mg2 O4 90.91(7) . . ?
O6 Mg2 O4 80.97(7) 2_655 . ?
O5 Mg2 O4 90.04(7) . . ?
O3 Mg2 O4 92.20(7) . . ?
O2 Mg2 Mg2 42.32(4) 3_665 3_665 ?
O2 Mg2 Mg2 42.21(5) . 3_665 ?
O6 Mg2 Mg2 93.20(6) 2_655 3_665 ?
O5 Mg2 Mg2 136.75(7) . 3_665 ?
O3 Mg2 Mg2 95.34(6) . 3_665 ?
O4 Mg2 Mg2 132.97(6) . 3_665 ?
O2 Mg2 Mg1 103.94(5) 3_665 . ?
O2 Mg2 Mg1 29.77(4) . . ?
O6 Mg2 Mg1 110.45(5) 2_655 . ?
O5 Mg2 Mg1 151.65(6) . . ?
O3 Mg2 Mg1 72.27(5) . . ?
O4 Mg2 Mg1 73.64(5) . . ?
Mg2 Mg2 Mg1 64.88(2) 3_665 . ?
O2 Mg2 Mg1 29.53(4) 3_665 1_655 ?
O2 Mg2 Mg1 103.64(5) . 1_655 ?
O6 Mg2 Mg1 72.47(5) 2_655 1_655 ?
O5 Mg2 Mg1 75.03(5) . 1_655 ?
O3 Mg2 Mg1 112.54(5) . 1_655 ?
O4 Mg2 Mg1 149.49(5) . 1_655 ?
Mg2 Mg2 Mg1 64.67(3) 3_665 1_655 ?
Mg1 Mg2 Mg1 129.55(2) . 1_655 ?
C2 S1 C5 91.46(11) . . ?
C1 O1 Mg1 124.82(14) . . ?
Mg1 O2 Mg2 120.94(7) . 3_665 ?
Mg1 O2 Mg2 120.37(8) . . ?
Mg2 O2 Mg2 95.46(7) 3_665 . ?
Mg1 O2 H2 106.2 . . ?
Mg2 O2 H2 106.2 3_665 . ?
Mg2 O2 H2 106.2 . . ?
C1 O3 Mg2 122.64(14) . . ?
Mg2 O4 H4A 110.8 . . ?
Mg2 O4 H4B 111.3 . . ?
H4A O4 H4B 107.7 . . ?
Mg2 O5 H5A 109.9 . . ?
Mg2 O5 H5B 110.3 . . ?
H5A O5 H5B 108.6 . . ?
C6 O6 Mg2 127.77(14) . 2_645 ?
C6 O7 Mg1 133.68(14) . 2_545 ?
O6 C6 O7 125.74(19) . . ?
O6 C6 C5 117.4(2) . . ?
O7 C6 C5 116.8(2) . . ?
C4 C5 C6 128.1(2) . . ?
C4 C5 S1 111.64(17) . . ?
C6 C5 S1 120.21(18) . . ?
C3 C2 C1 127.1(2) . . ?
C3 C2 S1 111.77(17) . . ?
C1 C2 S1 120.98(18) . . ?
O3 C1 O1 124.5(2) . . ?
O3 C1 C2 119.02(19) . . ?
O1 C1 C2 116.5(2) . . ?
C2 C3 C4 112.4(2) . . ?
C2 C3 H3 123.8 . . ?
C4 C3 H3 123.8 . . ?
C5 C4 C3 112.7(2) . . ?
C5 C4 H4 123.6 . . ?
C3 C4 H4 123.6 . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.146

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1418263'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Magnesiumcarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H4 Mg1.50 N O8 S2'
_chemical_formula_weight         414.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6615(3)
_cell_length_b                   10.4900(3)
_cell_length_c                   11.9404(3)
_cell_angle_alpha                110.2950(10)
_cell_angle_beta                 91.8750(10)
_cell_angle_gamma                114.8600(10)
_cell_volume                     1006.93(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             418
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.349
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17817
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5058
_reflns_number_gt                4187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+0.7488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5058
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
S1 S 0.02389(7) 0.05301(9) 0.24333(6) 0.0334(2) Uani 1 1 d . . . . .
S2 S -0.49028(10) 0.54185(8) 0.36569(6) 0.0376(2) Uani 1 1 d . . . . .
Mg1 Mg -0.47138(9) 0.08436(9) 0.32661(7) 0.0203(2) Uani 1 1 d . . . . .
Mg2 Mg -0.5000 0.0000 0.0000 0.0182(2) Uani 1 2 d S . P . .
O1 O -0.5446(3) -0.1159(2) 0.35015(18) 0.0391(5) Uani 1 1 d . . . . .
O2 O -0.2383(2) 0.1072(2) 0.33026(17) 0.0347(4) Uani 1 1 d . . . . .
O3 O -0.4405(3) 0.2059(2) 0.50455(17) 0.0433(6) Uani 1 1 d . . . . .
O4 O -0.4080(3) 0.2850(2) 0.30318(17) 0.0391(5) Uani 1 1 d . . . . .
O5 O 0.3068(2) 0.0156(3) 0.25045(18) 0.0386(5) Uani 1 1 d . . . . .
O6 O 0.2848(2) -0.0792(2) 0.04735(17) 0.0296(4) Uani 1 1 d . . . . .
O7 O -0.40257(19) -0.0144(2) 0.15410(15) 0.0233(4) Uani 1 1 d . . . . .
O8 O -0.4536(2) 0.2219(2) 0.10122(16) 0.0300(4) Uani 1 1 d . . . . .
C4 C -0.5373(3) -0.2057(3) 0.3924(2) 0.0272(5) Uani 1 1 d . . . . .
C1 C -0.4364(3) 0.3066(3) 0.2101(2) 0.0255(5) Uani 1 1 d . . . . .
C7 C -0.2725(3) 0.0265(3) 0.2172(2) 0.0243(5) Uani 1 1 d . . . . .
C8 C -0.1619(3) -0.0257(3) 0.1609(2) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.0709(3) -0.0616(3) 0.1266(2) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.2348(3) -0.0407(3) 0.1417(2) 0.0252(5) Uani 1 1 d . . . . .
C9 C -0.1854(3) -0.1362(3) 0.0493(2) 0.0274(5) Uani 1 1 d . . . . .
H9 H -0.2796 -0.1923 -0.0074 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0512(3) -0.1561(3) 0.0289(2) 0.0279(5) Uani 1 1 d . . . . .
H10 H -0.0467 -0.2257 -0.0429 0.033 Uiso 1 1 calc R U . . .
C2 C -0.4540(3) 0.4474(3) 0.2307(2) 0.0275(5) Uani 1 1 d . . . . .
C5 C -0.5037(3) -0.3303(3) 0.3128(2) 0.0289(5) Uani 1 1 d . . . . .
C6 C -0.4797(4) -0.3589(3) 0.1969(2) 0.0325(6) Uani 1 1 d . . . . .
H6 H -0.4815 -0.3005 0.1539 0.039 Uiso 1 1 calc R U . . .
C3 C -0.4516(4) 0.5127(3) 0.1491(2) 0.0327(6) Uani 1 1 d . . . . .
H3 H -0.4336 0.4767 0.0710 0.039 Uiso 1 1 calc R U . . .
N1 N 0.8509(10) 0.1052(15) 0.5635(9) 0.073(3) Uani 0.5 1 d . . P . .
C13 C 0.8378(15) -0.035(4) 0.501(2) 0.251(18) Uani 0.5 1 d . . P . .
C14 C 0.982(4) 0.2026(19) 0.6038(15) 0.231(17) Uani 0.5 1 d . . P . .
N2 N 0.0000 -0.5000 0.0000 0.54(3) Uani 1 2 d S . P . .
C15 C -0.8542(12) -0.4268(13) 0.0537(18) 0.126(6) Uani 0.5 1 d . . P . .
C16 C -0.1085(13) 0.5308(17) 0.5282(15) 0.150(8) Uani 0.5 1 d . . P . .


_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
S1 C11 1.712(2) . ?
S1 C8 1.717(2) . ?
S2 C2 1.710(2) . ?
S2 C5 1.715(2) 1_565 ?
Mg1 O3 1.997(2) . ?
Mg1 O5 2.015(2) 1_455 ?
Mg1 O1 2.041(2) . ?
Mg1 O4 2.054(2) . ?
Mg1 O2 2.159(2) . ?
Mg1 O7 2.2240(17) . ?
Mg1 C7 2.522(2) . ?
Mg1 Mg2 3.6604(7) . ?
Mg2 O8 2.0528(17) . ?
Mg2 O8 2.0528(17) 2_455 ?
Mg2 O6 2.0700(17) 2 ?
Mg2 O6 2.0700(17) 1_455 ?
Mg2 O7 2.1196(16) . ?
Mg2 O7 2.1196(16) 2_455 ?
Mg2 Mg1 3.6604(7) 2_455 ?
O1 C4 1.237(3) . ?
O2 C7 1.261(3) . ?
O3 C4 1.256(3) 2_456 ?
O4 C1 1.253(3) . ?
O5 C12 1.258(3) . ?
O5 Mg1 2.015(2) 1_655 ?
O6 C12 1.244(3) . ?
O6 Mg2 2.0699(17) 1_655 ?
O7 C7 1.262(3) . ?
O8 C1 1.252(3) . ?
C4 O3 1.256(3) 2_456 ?
C4 C5 1.494(3) . ?
C1 C2 1.494(3) . ?
C7 C8 1.476(3) . ?
C8 C9 1.363(3) . ?
C11 C10 1.364(4) . ?
C11 C12 1.500(3) . ?
C9 C10 1.414(3) . ?
C2 C3 1.367(4) . ?
C5 C6 1.361(3) . ?
C5 S2 1.715(2) 1_545 ?
C6 C3 1.413(3) 1_545 ?
C3 C6 1.413(3) 1_565 ?
N1 C14 1.18(3) . ?
N1 C13 1.34(4) . ?
N2 C15 1.294(11) 2_445 ?
N2 C15 1.294(11) 1_655 ?
C15 N2 1.294(11) 1_455 ?

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
C11 S1 C8 91.51(12) . . ?
C2 S2 C5 91.44(12) . 1_565 ?
O3 Mg1 O5 106.78(10) . 1_455 ?
O3 Mg1 O1 92.50(9) . . ?
O5 Mg1 O1 88.96(10) 1_455 . ?
O3 Mg1 O4 87.05(8) . . ?
O5 Mg1 O4 88.64(10) 1_455 . ?
O1 Mg1 O4 177.31(10) . . ?
O3 Mg1 O2 96.91(10) . . ?
O5 Mg1 O2 156.31(8) 1_455 . ?
O1 Mg1 O2 90.48(9) . . ?
O4 Mg1 O2 92.21(9) . . ?
O3 Mg1 O7 156.61(10) . . ?
O5 Mg1 O7 96.45(8) 1_455 . ?
O1 Mg1 O7 90.62(8) . . ?
O4 Mg1 O7 90.84(8) . . ?
O2 Mg1 O7 59.88(7) . . ?
O3 Mg1 C7 126.90(10) . . ?
O5 Mg1 C7 126.33(9) 1_455 . ?
O1 Mg1 C7 88.63(9) . . ?
O4 Mg1 C7 93.76(9) . . ?
O2 Mg1 C7 30.00(7) . . ?
O7 Mg1 C7 30.00(7) . . ?
O3 Mg1 Mg2 158.56(7) . . ?
O5 Mg1 Mg2 71.34(6) 1_455 . ?
O1 Mg1 Mg2 108.68(6) . . ?
O4 Mg1 Mg2 71.64(6) . . ?
O2 Mg1 Mg2 86.47(5) . . ?
O7 Mg1 Mg2 31.70(4) . . ?
C7 Mg1 Mg2 59.00(6) . . ?
O8 Mg2 O8 180.0 . 2_455 ?
O8 Mg2 O6 89.64(8) . 2 ?
O8 Mg2 O6 90.36(8) 2_455 2 ?
O8 Mg2 O6 90.36(8) . 1_455 ?
O8 Mg2 O6 89.64(8) 2_455 1_455 ?
O6 Mg2 O6 180.00(10) 2 1_455 ?
O8 Mg2 O7 91.10(7) . . ?
O8 Mg2 O7 88.90(7) 2_455 . ?
O6 Mg2 O7 90.96(7) 2 . ?
O6 Mg2 O7 89.04(7) 1_455 . ?
O8 Mg2 O7 88.90(7) . 2_455 ?
O8 Mg2 O7 91.10(7) 2_455 2_455 ?
O6 Mg2 O7 89.04(7) 2 2_455 ?
O6 Mg2 O7 90.96(7) 1_455 2_455 ?
O7 Mg2 O7 180.0 . 2_455 ?
O8 Mg2 Mg1 67.53(5) . . ?
O8 Mg2 Mg1 112.47(5) 2_455 . ?
O6 Mg2 Mg1 113.13(5) 2 . ?
O6 Mg2 Mg1 66.87(5) 1_455 . ?
O7 Mg2 Mg1 33.46(4) . . ?
O7 Mg2 Mg1 146.54(4) 2_455 . ?
O8 Mg2 Mg1 112.47(5) . 2_455 ?
O8 Mg2 Mg1 67.53(5) 2_455 2_455 ?
O6 Mg2 Mg1 66.87(5) 2 2_455 ?
O6 Mg2 Mg1 113.13(5) 1_455 2_455 ?
O7 Mg2 Mg1 146.54(4) . 2_455 ?
O7 Mg2 Mg1 33.46(4) 2_455 2_455 ?
Mg1 Mg2 Mg1 180.0 . 2_455 ?
C4 O1 Mg1 156.9(2) . . ?
C7 O2 Mg1 91.11(14) . . ?
C4 O3 Mg1 147.81(19) 2_456 . ?
C1 O4 Mg1 130.12(18) . . ?
C12 O5 Mg1 133.09(17) . 1_655 ?
C12 O6 Mg2 134.97(18) . 1_655 ?
C7 O7 Mg2 141.13(15) . . ?
C7 O7 Mg1 88.17(13) . . ?
Mg2 O7 Mg1 114.83(7) . . ?
C1 O8 Mg2 138.91(17) . . ?
O1 C4 O3 126.5(2) . 2_456 ?
O1 C4 C5 117.6(2) . . ?
O3 C4 C5 115.8(2) 2_456 . ?
O8 C1 O4 127.0(2) . . ?
O8 C1 C2 116.3(2) . . ?
O4 C1 C2 116.7(2) . . ?
O2 C7 O7 120.3(2) . . ?
O2 C7 C8 119.2(2) . . ?
O7 C7 C8 120.4(2) . . ?
O2 C7 Mg1 58.89(12) . . ?
O7 C7 Mg1 61.82(12) . . ?
C8 C7 Mg1 171.10(18) . . ?
C9 C8 C7 129.3(2) . . ?
C9 C8 S1 111.59(18) . . ?
C7 C8 S1 119.08(19) . . ?
C10 C11 C12 129.8(2) . . ?
C10 C11 S1 111.95(18) . . ?
C12 C11 S1 118.22(19) . . ?
O6 C12 O5 127.3(2) . . ?
O6 C12 C11 117.6(2) . . ?
O5 C12 C11 115.1(2) . . ?
C8 C9 C10 112.7(2) . . ?
C11 C10 C9 112.2(2) . . ?
C3 C2 C1 127.3(2) . . ?
C3 C2 S2 111.81(19) . . ?
C1 C2 S2 120.81(18) . . ?
C6 C5 C4 127.8(2) . . ?
C6 C5 S2 111.94(19) . 1_545 ?
C4 C5 S2 120.24(18) . 1_545 ?
C5 C6 C3 112.4(2) . 1_545 ?
C2 C3 C6 112.4(2) . 1_565 ?
C14 N1 C13 113.9(18) . . ?
C15 N2 C15 180.0(6) 2_445 1_655 ?

_refine_diff_density_max         1.348
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.130

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1426837'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Zinccarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 N3 O8.50 S2 Zn2'
_chemical_formula_weight         713.29

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   34.681(3)
_cell_length_b                   15.3678(13)
_cell_length_c                   13.7141(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.169(4)
_cell_angle_gamma                90
_cell_volume                     6768.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       colorless
_exptl_crystal_colour            platelike
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.588
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21964
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.268
_diffrn_reflns_theta_max         24.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.894
_reflns_number_total             5487
_reflns_number_gt                4063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1189P)²+47.2526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5487
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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 0.11197(2) 0.22069(4) 0.06584(5) 0.0260(2) Uani 1 1 d . . . . .
Zn2 Zn 0.20146(2) 0.27979(4) 0.14487(5) 0.0258(2) Uani 1 1 d . . . . .
S2 S 0.16737(5) 0.51249(11) 0.34555(13) 0.0378(4) Uani 1 1 d . . . . .
S1 S 0.14570(5) 0.01795(11) 0.37187(13) 0.0349(4) Uani 1 1 d . . . . .
O7 O 0.17743(15) 0.3691(3) 0.2149(4) 0.0467(12) Uani 1 1 d . . . . .
O8 O 0.11071(15) 0.3303(3) 0.1469(4) 0.0479(12) Uani 1 1 d . . . . .
O3 O 0.18168(15) 0.3559(3) 0.0130(4) 0.0446(12) Uani 1 1 d . . . . .
O4 O 0.11673(16) 0.3042(3) -0.0474(4) 0.0503(13) Uani 1 1 d . . . . .
O2 O 0.19776(17) 0.1890(3) 0.2502(4) 0.0534(13) Uani 1 1 d . . . . .
O1 O 0.13068(16) 0.1525(4) 0.2026(4) 0.0511(13) Uani 1 1 d . . . . .
O6 O 0.20189(14) 0.1759(3) 0.0537(4) 0.0428(11) Uani 1 1 d . . . . .
O5 O 0.13676(15) 0.1253(3) 0.0052(4) 0.0464(12) Uani 1 1 d . . . . .
N2 N 0.26289(15) 0.3085(4) 0.2106(4) 0.0322(12) Uani 1 1 d . . . . .
N1 N 0.05049(16) 0.1978(4) -0.0102(5) 0.0444(15) Uani 1 1 d . . . . .
C8 C 0.1399(2) 0.3782(4) 0.2013(5) 0.0349(15) Uani 1 1 d . . . . .
C9 C 0.12954(19) 0.4522(4) 0.2544(5) 0.0363(15) Uani 1 1 d . . . . .
C10 C 0.0902(2) 0.4812(5) 0.2422(7) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.0656 0.4561 0.1963 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0916(2) 0.5532(6) 0.3073(7) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.0681 0.5814 0.3084 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1315(2) 0.5769(4) 0.3687(5) 0.0371(15) Uani 1 1 d . . . . .
C7 C 0.1442(2) 0.3553(4) -0.0484(5) 0.0352(15) Uani 1 1 d . . . . .
C19 C 0.2902(2) 0.2638(5) 0.1826(6) 0.0495(19) Uani 1 1 d . . . . .
H19 H 0.2801 0.2218 0.1303 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3326(2) 0.2771(6) 0.2276(7) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.3503 0.2441 0.2056 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3487(2) 0.3382(5) 0.3042(6) 0.0482(18) Uani 1 1 d . . . . .
C22 C 0.3207(2) 0.3857(5) 0.3311(6) 0.0518(19) Uani 1 1 d . . . . .
H22 H 0.3302 0.4294 0.3815 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2787(2) 0.3693(5) 0.2841(6) 0.0467(18) Uani 1 1 d . . . . .
H23 H 0.2605 0.4021 0.3045 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3948(2) 0.3518(7) 0.3587(7) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.3997 0.4130 0.3766 0.085 Uiso 1 1 calc R U . . .
H24B H 0.4042 0.3193 0.4241 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4201(3) 0.3266(12) 0.2996(10) 0.131(6) Uani 1 1 d . . . . .
H18A H 0.4159 0.3686 0.2437 0.157 Uiso 1 1 calc R U . . .
H18B H 0.4106 0.2705 0.2670 0.157 Uiso 1 1 calc R U . . .
C6 C 0.1690(2) 0.1446(4) 0.2580(5) 0.0391(16) Uani 1 1 d . . . . .
C5 C 0.1814(2) 0.0746(4) 0.3383(5) 0.0366(15) Uani 1 1 d . . . . .
C1 C 0.1737(2) 0.1228(4) 0.0080(5) 0.0344(14) Uani 1 1 d . . . . .
C2 C 0.18403(19) 0.0494(4) -0.0477(5) 0.0319(14) Uani 1 1 d . . . . .
C4 C 0.2206(2) 0.0416(5) 0.3872(6) 0.0485(19) Uani 1 1 d . . . . .
H4 H 0.2440 0.0640 0.3783 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2219(2) 0.0289(5) -0.0486(6) 0.0449(17) Uani 1 1 d . . . . .
H3 H 0.2462 0.0590 -0.0102 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0351(3) 0.1266(7) -0.0556(10) 0.095(4) Uani 1 1 d . . . . .
H13 H 0.0529 0.0795 -0.0470 0.114 Uiso 1 1 calc R U . . .
C14 C -0.0064(3) 0.1156(10) -0.1169(12) 0.128(6) Uani 1 1 d . . . . .
H14 H -0.0156 0.0617 -0.1478 0.154 Uiso 1 1 calc R U . . .
C15 C 0.4666(3) 0.3209(10) 0.3670(9) 0.089(4) Uani 1 1 d . . . . .
C16 C 0.4835(4) 0.2421(11) 0.4112(15) 0.161(8) Uani 1 1 d . . . . .
H16 H 0.4661 0.1941 0.4008 0.194 Uiso 1 1 calc R U . . .
C17 C 0.0249(3) 0.2673(8) -0.0303(12) 0.120(6) Uani 1 1 d . . . . .
H17 H 0.0356 0.3218 -0.0043 0.144 Uiso 1 1 calc R U . . .
N3 N 0.8687(10) 0.3143(16) 0.036(2) 0.251(14) Uani 1 1 d . . . . .
C27 C 0.9132(6) 0.3379(17) 0.0419(18) 0.198(11) Uani 1 1 d . . . . .
C26 C 0.8417(7) 0.3971(12) -0.0812(14) 0.165(8) Uani 1 1 d . . . . .
C28 C 0.8302(13) 0.3175(16) 0.0024(12) 0.37(3) Uani 1 1 d . . . . .
O9 O 0.0000 -0.174(4) -0.2500 0.49(3) Uani 1 2 d S T P . .


_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 N1 2.020(5) . ?
Zn1 O8 2.028(5) . ?
Zn1 O1 2.029(5) . ?
Zn1 O5 2.029(5) . ?
Zn1 O4 2.069(5) . ?
Zn1 Zn2 3.0155(9) . ?
Zn2 N2 2.024(5) . ?
Zn2 O7 2.027(5) . ?
Zn2 O6 2.032(4) . ?
Zn2 O3 2.043(4) . ?
Zn2 O2 2.047(5) . ?
S2 C9 1.704(6) . ?
S2 C12 1.710(7) . ?
S1 C5 1.714(7) . ?
S1 C2 1.717(6) 6_556 ?
O7 C8 1.252(8) . ?
O8 C8 1.246(8) . ?
O3 C7 1.254(8) . ?
O4 C7 1.239(8) . ?
O2 C6 1.246(8) . ?
O1 C6 1.264(8) . ?
O6 C1 1.246(8) . ?
O5 C1 1.268(8) . ?
N2 C23 1.331(9) . ?
N2 C19 1.337(9) . ?
N1 C13 1.272(11) . ?
N1 C17 1.348(12) . ?
C8 C9 1.465(9) . ?
C9 C10 1.384(10) . ?
C10 C11 1.411(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(10) . ?
C11 H11 0.9300 . ?
C12 C7 1.481(9) 6_566 ?
C7 C12 1.481(9) 6_565 ?
C19 C20 1.380(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(11) . ?
C21 C24 1.501(9) . ?
C22 C23 1.377(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C18 1.454(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C18 C15 1.530(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C6 C5 1.483(9) . ?
C5 C4 1.365(10) . ?
C1 C2 1.480(9) . ?
C2 C3 1.355(9) . ?
C2 S1 1.717(6) 6 ?
C4 C3 1.387(10) 6_556 ?
C4 H4 0.9300 . ?
C3 C4 1.387(10) 6 ?
C3 H3 0.9300 . ?
C13 C14 1.377(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.313(17) 8_455 ?
C14 H14 0.9300 . ?
C15 C14 1.313(17) 8_556 ?
C15 C16 1.381(19) . ?
C16 C17 1.365(16) 8_556 ?
C16 H16 0.9300 . ?
C17 C16 1.365(16) 8_455 ?
C17 H17 0.9300 . ?
N3 C28 1.24(4) . ?
N3 C27 1.56(3) . ?
C26 C28 1.82(4) . ?

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
N1 Zn1 O8 101.0(2) . . ?
N1 Zn1 O1 107.1(2) . . ?
O8 Zn1 O1 89.3(2) . . ?
N1 Zn1 O5 101.0(2) . . ?
O8 Zn1 O5 157.6(2) . . ?
O1 Zn1 O5 88.2(2) . . ?
N1 Zn1 O4 95.0(2) . . ?
O8 Zn1 O4 85.5(2) . . ?
O1 Zn1 O4 157.8(2) . . ?
O5 Zn1 O4 88.5(2) . . ?
N1 Zn1 Zn2 168.75(19) . . ?
O8 Zn1 Zn2 77.58(14) . . ?
O1 Zn1 Zn2 84.06(15) . . ?
O5 Zn1 Zn2 80.05(14) . . ?
O4 Zn1 Zn2 73.74(14) . . ?
N2 Zn2 O7 101.2(2) . . ?
N2 Zn2 O6 101.2(2) . . ?
O7 Zn2 O6 157.54(19) . . ?
N2 Zn2 O3 102.4(2) . . ?
O7 Zn2 O3 88.3(2) . . ?
O6 Zn2 O3 89.0(2) . . ?
N2 Zn2 O2 99.8(2) . . ?
O7 Zn2 O2 88.9(2) . . ?
O6 Zn2 O2 85.2(2) . . ?
O3 Zn2 O2 157.8(2) . . ?
N2 Zn2 Zn1 173.38(15) . . ?
O7 Zn2 Zn1 79.80(14) . . ?
O6 Zn2 Zn1 77.74(13) . . ?
O3 Zn2 Zn1 84.15(13) . . ?
O2 Zn2 Zn1 73.63(15) . . ?
C9 S2 C12 92.2(3) . . ?
C5 S1 C2 90.9(3) . 6_556 ?
C8 O7 Zn2 126.6(4) . . ?
C8 O8 Zn1 129.7(4) . . ?
C7 O3 Zn2 120.5(4) . . ?
C7 O4 Zn1 132.9(4) . . ?
C6 O2 Zn2 134.4(5) . . ?
C6 O1 Zn1 120.2(4) . . ?
C1 O6 Zn2 129.6(4) . . ?
C1 O5 Zn1 126.1(4) . . ?
C23 N2 C19 116.4(6) . . ?
C23 N2 Zn2 123.5(4) . . ?
C19 N2 Zn2 120.0(4) . . ?
C13 N1 C17 117.4(7) . . ?
C13 N1 Zn1 124.6(6) . . ?
C17 N1 Zn1 116.9(6) . . ?
O8 C8 O7 125.9(6) . . ?
O8 C8 C9 117.5(6) . . ?
O7 C8 C9 116.6(6) . . ?
C10 C9 C8 127.2(6) . . ?
C10 C9 S2 111.4(5) . . ?
C8 C9 S2 121.4(5) . . ?
C9 C10 C11 112.2(6) . . ?
C9 C10 H10 123.9 . . ?
C11 C10 H10 123.9 . . ?
C12 C11 C10 112.6(7) . . ?
C12 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
C11 C12 C7 126.7(6) . 6_566 ?
C11 C12 S2 111.6(5) . . ?
C7 C12 S2 121.6(5) 6_566 . ?
O4 C7 O3 127.1(6) . . ?
O4 C7 C12 116.6(6) . 6_565 ?
O3 C7 C12 116.3(6) . 6_565 ?
N2 C19 C20 123.1(7) . . ?
N2 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 116.7(6) . . ?
C20 C21 C24 122.0(8) . . ?
C22 C21 C24 121.4(7) . . ?
C21 C22 C23 120.5(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
N2 C23 C22 122.9(7) . . ?
N2 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C18 C24 C21 116.0(8) . . ?
C18 C24 H24A 108.3 . . ?
C21 C24 H24A 108.3 . . ?
C18 C24 H24B 108.3 . . ?
C21 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C24 C18 C15 113.6(10) . . ?
C24 C18 H18A 108.9 . . ?
C15 C18 H18A 108.9 . . ?
C24 C18 H18B 108.9 . . ?
C15 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O2 C6 O1 126.2(6) . . ?
O2 C6 C5 116.3(6) . . ?
O1 C6 C5 117.5(6) . . ?
C4 C5 C6 126.3(6) . . ?
C4 C5 S1 111.4(5) . . ?
C6 C5 S1 122.1(5) . . ?
O6 C1 O5 126.0(6) . . ?
O6 C1 C2 117.5(6) . . ?
O5 C1 C2 116.5(6) . . ?
C3 C2 C1 127.3(6) . . ?
C3 C2 S1 111.9(5) . 6 ?
C1 C2 S1 120.8(5) . 6 ?
C5 C4 C3 113.0(6) . 6_556 ?
C5 C4 H4 123.5 . . ?
C3 C4 H4 123.5 6_556 . ?
C2 C3 C4 112.8(6) . 6 ?
C2 C3 H3 123.6 . . ?
C4 C3 H3 123.6 6 . ?
N1 C13 C14 123.5(10) . . ?
N1 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 121.8(12) 8_455 . ?
C15 C14 H14 119.1 8_455 . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 114.9(9) 8_556 . ?
C14 C15 C18 125.6(13) 8_556 . ?
C16 C15 C18 119.4(13) . . ?
C17 C16 C15 121.9(12) 8_556 . ?
C17 C16 H16 119.0 8_556 . ?
C15 C16 H16 119.0 . . ?
N1 C17 C16 120.1(11) . 8_455 ?
N1 C17 H17 119.9 . . ?
C16 C17 H17 119.9 8_455 . ?
C28 N3 C27 157(4) . . ?
N3 C28 C26 78(3) . . ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.286

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1426841'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Magnesiumcarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Mg2 N2 O10 S2'
_chemical_formula_weight         535.08

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0483(2)
_cell_length_b                   13.4969(3)
_cell_length_c                   16.7346(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6830(10)
_cell_angle_gamma                90
_cell_volume                     2264.87(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.349
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22714
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5637
_reflns_number_gt                3777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+0.0160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5637
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.006
_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
S1 S 0.29854(7) 0.55461(5) 0.25008(4) 0.02594(18) Uani 1 1 d . . . . .
S2 S 0.77207(8) 0.25203(5) 0.29480(4) 0.03015(19) Uani 1 1 d . . . . .
Mg1 Mg 0.40775(8) 0.34378(6) 0.02570(5) 0.0187(2) Uani 1 1 d . . . . .
Mg2 Mg 0.52930(8) 0.10289(6) 0.05125(5) 0.0200(2) Uani 1 1 d . . . . .
O1 O 0.3864(2) 0.46066(14) 0.10148(12) 0.0352(5) Uani 1 1 d . . . . .
O4 O 0.42062(18) 0.20499(14) -0.04372(10) 0.0235(4) Uani 1 1 d . . . . .
O7 O 0.6226(2) 0.15887(18) 0.15495(14) 0.0487(6) Uani 1 1 d . . . . .
O9 O 0.56693(18) -0.04549(13) 0.06118(10) 0.0252(4) Uani 1 1 d . . . . .
O8 O 0.14369(19) 0.60059(14) 0.39329(11) 0.0301(5) Uani 1 1 d . . . . .
O5 O 0.1990(2) 0.76129(15) 0.39861(12) 0.0361(5) Uani 1 1 d . . . . .
O2 O 0.4845(3) 0.59248(16) 0.05543(13) 0.0520(7) Uani 1 1 d . . . . .
O3 O 0.2321(2) 0.38278(18) -0.03791(14) 0.0464(6) Uani 1 1 d . . . . .
C1 C 0.1992(3) 0.6774(2) 0.36814(16) 0.0249(6) Uani 1 1 d . . . . .
C12 C 0.2719(3) 0.6676(2) 0.29343(16) 0.0242(6) Uani 1 1 d . . . . .
C9 C 0.3709(2) 0.60942(19) 0.17139(15) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.4182(3) 0.54935(19) 0.10365(15) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.5770(2) 0.2968(2) 0.08853(13) 0.0499(7) Uani 1 1 d . . . . .
C2 C 0.6230(3) 0.2511(3) 0.14897(18) 0.0348(7) Uani 1 1 d . . . . .
C5 C 0.6842(3) 0.3097(2) 0.21697(16) 0.0290(6) Uani 1 1 d . . . . .
C8 C 0.3114(3) 0.13606(19) -0.16091(16) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.3914(2) 0.12987(18) -0.08480(14) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.3161(3) 0.7427(2) 0.24855(18) 0.0341(7) Uani 1 1 d . . . . .
H11 H 0.3102 0.8092 0.2626 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3720(3) 0.7093(2) 0.17833(18) 0.0335(7) Uani 1 1 d . . . . .
H10 H 0.4061 0.7515 0.1407 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6833(3) 0.4093(2) 0.22533(18) 0.0368(7) Uani 1 1 d . . . . .
H6 H 0.6389 0.4520 0.1890 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7568(3) 0.4413(2) 0.29501(17) 0.0340(7) Uani 1 1 d . . . . .
H7 H 0.7672 0.5075 0.3096 0.041 Uiso 1 1 calc R U . . .
O10 O 0.7024(2) 0.12192(17) -0.00417(15) 0.0470(6) Uani 1 1 d . . . . .
C13 C 0.1937(4) 0.4668(3) -0.0561(2) 0.0507(9) Uani 1 1 d . . . . .
H13 H 0.2487 0.5199 -0.0411 0.061 Uiso 1 1 calc R U . . .
N1 N 0.0791(4) 0.4857(3) -0.0956(2) 0.0753(12) Uani 1 1 d . . . . .
C14 C 0.0366(6) 0.5857(5) -0.1144(4) 0.138(3) Uani 1 1 d . . . . .
H14A H 0.0967 0.6317 -0.0872 0.207 Uiso 1 1 calc R U . . .
H14B H -0.0518 0.5957 -0.0973 0.207 Uiso 1 1 calc R U . . .
H14C H 0.0367 0.5961 -0.1711 0.207 Uiso 1 1 calc R U . . .
C15 C -0.0089(6) 0.4059(6) -0.1223(4) 0.137(3) Uani 1 1 d . . . . .
H15A H 0.0127 0.3474 -0.0916 0.206 Uiso 1 1 calc R U . . .
H15B H 0.0016 0.3929 -0.1780 0.206 Uiso 1 1 calc R U . . .
H15C H -0.0996 0.4245 -0.1152 0.206 Uiso 1 1 calc R U . . .
N2 N 0.9181(3) 0.1340(3) -0.0261(2) 0.0654(10) Uani 1 1 d . . . . .
C17 C 0.9523(14) 0.1198(6) -0.1060(6) 0.293(9) Uani 1 1 d . . . . .
H17A H 0.9233 0.1759 -0.1378 0.440 Uiso 1 1 calc R U . . .
H17B H 0.9096 0.0610 -0.1273 0.440 Uiso 1 1 calc R U . . .
H17C H 1.0473 0.1128 -0.1071 0.440 Uiso 1 1 calc R U . . .
C18 C 1.0186(13) 0.1580(6) 0.0247(8) 0.307(9) Uani 1 1 d . . . . .
H18A H 1.0936 0.1163 0.0159 0.461 Uiso 1 1 calc R U . . .
H18B H 0.9928 0.1491 0.0785 0.461 Uiso 1 1 calc R U . . .
H18C H 1.0424 0.2260 0.0168 0.461 Uiso 1 1 calc R U . . .
C16 C 0.8014(6) 0.1245(5) -0.0153(8) 0.260(8) Uani 1 1 d . . . . .
H16 H 0.7990 0.0613 -0.0374 0.312 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
S1 C9 1.713(2) . ?
S1 C12 1.717(3) . ?
S2 C5 1.713(3) . ?
S2 C8 1.717(3) 4_666 ?
Mg1 O2 1.986(2) 3_665 ?
Mg1 O5 2.042(2) 2_545 ?
Mg1 O6 2.043(2) . ?
Mg1 O1 2.044(2) . ?
Mg1 O3 2.070(2) . ?
Mg1 O4 2.2124(19) . ?
Mg1 Mg2 3.4897(12) . ?
Mg2 O8 2.0226(19) 2_545 ?
Mg2 O10 2.040(2) . ?
Mg2 O9 2.043(2) . ?
Mg2 O7 2.062(2) . ?
Mg2 O9 2.2004(19) 3_655 ?
Mg2 O4 2.323(2) . ?
Mg2 C3 2.614(3) . ?
Mg2 C2 2.714(3) . ?
Mg2 O6 2.725(3) . ?
Mg2 Mg2 3.2974(17) 3_655 ?
O1 C4 1.239(3) . ?
O4 C3 1.249(3) . ?
O7 C2 1.249(4) . ?
O9 C3 1.268(3) 3_655 ?
O9 Mg2 2.2003(19) 3_655 ?
O8 C1 1.262(3) . ?
O8 Mg2 2.0226(19) 2 ?
O5 C1 1.242(3) . ?
O5 Mg1 2.042(2) 2 ?
O2 C4 1.226(3) . ?
O2 Mg1 1.986(2) 3_665 ?
O3 C13 1.229(4) . ?
C1 C12 1.494(4) . ?
C12 C11 1.354(4) . ?
C9 C10 1.353(4) . ?
C9 C4 1.496(3) . ?
O6 C2 1.247(4) . ?
C2 C5 1.486(4) . ?
C5 C6 1.352(4) . ?
C8 C7 1.373(4) 4_565 ?
C8 C3 1.464(3) . ?
C8 S2 1.717(3) 4_565 ?
C3 O9 1.268(3) 3_655 ?
C11 C10 1.409(4) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C6 C7 1.408(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(4) 4_666 ?
C7 H7 0.9300 . ?
O10 C16 1.025(5) . ?
C13 N1 1.315(5) . ?
C13 H13 0.9300 . ?
N1 C14 1.444(6) . ?
N1 C15 1.446(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N2 C16 1.205(5) . ?
N2 C18 1.318(8) . ?
N2 C17 1.414(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16 0.9300 . ?

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
C9 S1 C12 91.53(12) . . ?
C5 S2 C8 91.23(14) . 4_666 ?
O2 Mg1 O5 172.50(9) 3_665 2_545 ?
O2 Mg1 O6 90.81(11) 3_665 . ?
O5 Mg1 O6 87.96(10) 2_545 . ?
O2 Mg1 O1 99.98(9) 3_665 . ?
O5 Mg1 O1 87.46(8) 2_545 . ?
O6 Mg1 O1 92.14(10) . . ?
O2 Mg1 O3 91.28(11) 3_665 . ?
O5 Mg1 O3 89.62(10) 2_545 . ?
O6 Mg1 O3 176.57(11) . . ?
O1 Mg1 O3 90.17(10) . . ?
O2 Mg1 O4 87.42(8) 3_665 . ?
O5 Mg1 O4 85.11(8) 2_545 . ?
O6 Mg1 O4 86.12(9) . . ?
O1 Mg1 O4 172.43(8) . . ?
O3 Mg1 O4 91.26(9) . . ?
O2 Mg1 Mg2 106.59(8) 3_665 . ?
O5 Mg1 Mg2 67.01(6) 2_545 . ?
O6 Mg1 Mg2 51.26(8) . . ?
O1 Mg1 Mg2 133.86(7) . . ?
O3 Mg1 Mg2 125.46(8) . . ?
O4 Mg1 Mg2 40.86(5) . . ?
O8 Mg2 O10 173.65(10) 2_545 . ?
O8 Mg2 O9 96.18(8) 2_545 . ?
O10 Mg2 O9 90.09(9) . . ?
O8 Mg2 O7 88.68(9) 2_545 . ?
O10 Mg2 O7 88.95(10) . . ?
O9 Mg2 O7 102.65(9) . . ?
O8 Mg2 O9 92.49(8) 2_545 3_655 ?
O10 Mg2 O9 89.79(9) . 3_655 ?
O9 Mg2 O9 78.07(8) . 3_655 ?
O7 Mg2 O9 178.55(10) . 3_655 ?
O8 Mg2 O4 86.73(8) 2_545 . ?
O10 Mg2 O4 89.51(9) . . ?
O9 Mg2 O4 135.54(8) . . ?
O7 Mg2 O4 121.79(9) . . ?
O9 Mg2 O4 57.47(6) 3_655 . ?
O8 Mg2 C3 88.77(8) 2_545 . ?
O10 Mg2 C3 90.36(9) . . ?
O9 Mg2 C3 107.01(8) . . ?
O7 Mg2 C3 150.34(10) . . ?
O9 Mg2 C3 28.94(7) 3_655 . ?
O4 Mg2 C3 28.55(7) . . ?
O8 Mg2 C2 90.57(9) 2_545 . ?
O10 Mg2 C2 84.73(10) . . ?
O9 Mg2 C2 128.20(9) . . ?
O7 Mg2 C2 26.03(10) . . ?
O9 Mg2 C2 153.03(9) 3_655 . ?
O4 Mg2 C2 96.01(9) . . ?
C3 Mg2 C2 124.49(10) . . ?
O8 Mg2 O6 93.07(8) 2_545 . ?
O10 Mg2 O6 80.82(9) . . ?
O9 Mg2 O6 153.33(8) . . ?
O7 Mg2 O6 52.54(8) . . ?
O9 Mg2 O6 126.51(7) 3_655 . ?
O4 Mg2 O6 69.83(6) . . ?
C3 Mg2 O6 98.13(7) . . ?
C2 Mg2 O6 26.51(8) . . ?
O8 Mg2 Mg2 95.49(7) 2_545 3_655 ?
O10 Mg2 Mg2 89.92(7) . 3_655 ?
O9 Mg2 Mg2 40.76(5) . 3_655 ?
O7 Mg2 Mg2 143.39(9) . 3_655 ?
O9 Mg2 Mg2 37.31(5) 3_655 3_655 ?
O4 Mg2 Mg2 94.78(6) . 3_655 ?
C3 Mg2 Mg2 66.25(6) . 3_655 ?
C2 Mg2 Mg2 167.90(8) . 3_655 ?
O6 Mg2 Mg2 161.93(7) . 3_655 ?
O8 Mg2 Mg1 76.48(6) 2_545 . ?
O10 Mg2 Mg1 97.41(7) . . ?
O9 Mg2 Mg1 170.00(6) . . ?
O7 Mg2 Mg1 84.16(8) . . ?
O9 Mg2 Mg1 95.29(5) 3_655 . ?
O4 Mg2 Mg1 38.55(5) . . ?
C3 Mg2 Mg1 66.53(6) . . ?
C2 Mg2 Mg1 59.48(7) . . ?
O6 Mg2 Mg1 35.77(5) . . ?
Mg2 Mg2 Mg1 132.19(4) 3_655 . ?
C4 O1 Mg1 136.62(17) . . ?
C3 O4 Mg1 163.02(17) . . ?
C3 O4 Mg2 88.77(15) . . ?
Mg1 O4 Mg2 100.59(7) . . ?
C2 O7 Mg2 107.5(2) . . ?
C3 O9 Mg2 164.09(18) 3_655 . ?
C3 O9 Mg2 93.93(15) 3_655 3_655 ?
Mg2 O9 Mg2 101.93(8) . 3_655 ?
C1 O8 Mg2 123.48(17) . 2 ?
C1 O5 Mg1 140.08(18) . 2 ?
C4 O2 Mg1 177.2(2) . 3_665 ?
C13 O3 Mg1 127.3(3) . . ?
O5 C1 O8 126.8(2) . . ?
O5 C1 C12 116.0(2) . . ?
O8 C1 C12 117.2(2) . . ?
C11 C12 C1 126.4(2) . . ?
C11 C12 S1 111.4(2) . . ?
C1 C12 S1 122.0(2) . . ?
C10 C9 C4 127.1(2) . . ?
C10 C9 S1 111.5(2) . . ?
C4 C9 S1 121.32(19) . . ?
O2 C4 O1 126.1(2) . . ?
O2 C4 C9 117.0(2) . . ?
O1 C4 C9 116.9(2) . . ?
C2 O6 Mg1 145.4(2) . . ?
C2 O6 Mg2 76.22(19) . . ?
Mg1 O6 Mg2 92.98(9) . . ?
O6 C2 O7 123.7(3) . . ?
O6 C2 C5 118.1(3) . . ?
O7 C2 C5 118.2(3) . . ?
O6 C2 Mg2 77.27(18) . . ?
O7 C2 Mg2 46.42(15) . . ?
C5 C2 Mg2 164.6(2) . . ?
C6 C5 C2 127.1(3) . . ?
C6 C5 S2 112.3(2) . . ?
C2 C5 S2 120.6(2) . . ?
C7 C8 C3 127.0(2) 4_565 . ?
C7 C8 S2 111.4(2) 4_565 4_565 ?
C3 C8 S2 121.6(2) . 4_565 ?
O4 C3 O9 119.8(2) . 3_655 ?
O4 C3 C8 121.9(2) . . ?
O9 C3 C8 118.3(2) 3_655 . ?
O4 C3 Mg2 62.68(13) . . ?
O9 C3 Mg2 57.13(13) 3_655 . ?
C8 C3 Mg2 175.16(18) . . ?
C12 C11 C10 112.7(3) . . ?
C12 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
C9 C10 C11 112.9(2) . . ?
C9 C10 H10 123.5 . . ?
C11 C10 H10 123.5 . . ?
C5 C6 C7 112.6(3) . . ?
C5 C6 H6 123.7 . . ?
C7 C6 H6 123.7 . . ?
C8 C7 C6 112.4(3) 4_666 . ?
C8 C7 H7 123.8 4_666 . ?
C6 C7 H7 123.8 . . ?
C16 O10 Mg2 162.5(7) . . ?
O3 C13 N1 123.7(4) . . ?
O3 C13 H13 118.2 . . ?
N1 C13 H13 118.2 . . ?
C13 N1 C14 121.9(5) . . ?
C13 N1 C15 120.6(4) . . ?
C14 N1 C15 117.5(5) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N2 C18 129.9(10) . . ?
C16 N2 C17 115.2(9) . . ?
C18 N2 C17 114.9(9) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C16 N2 175.6(10) . . ?
O10 C16 H16 92.2 . . ?
N2 C16 H16 92.2 . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.082

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1426842'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Indiumcarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H2 In0.50 N0.50 O4 S'
_chemical_formula_weight         246.56

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'
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'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_H-M_alt        'P 43 2 2'
_space_group_name_Hall           'P 4cw 2c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z+1/2'
'-x, y, -z'
'-y, -x, -z+3/4'
'y, x, -z+1/4'
'y, -x, z+1/4'
'-y, x, z+3/4'

_cell_length_a                   13.5642(13)
_cell_length_b                   13.5642(13)
_cell_length_c                   15.6425(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2878.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.992
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13786
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3579
_reflns_number_gt                2928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1103 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.486(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3579
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
In1 In 0.5000 0.0766 0.0000 0.036 Uani 1 2 d S T P . .
S1 S 0.7236 -0.2153 -0.1079 0.061 Uani 1 1 d . . . . .
O1 O 0.6210 -0.0487 -0.0145 0.067 Uani 1 1 d . . . . .
O2 O 0.5272 -0.0030 -0.1214 0.057 Uani 1 1 d . . . . .
O3 O 0.6066 0.1926 -0.0415 0.062 Uani 1 1 d . . . . .
O4 O 0.6143 0.1477 0.0922 0.059 Uani 1 1 d . . . . .
C1 C 0.6445 0.2011 0.0324 0.054 Uani 1 1 d . . . . .
C2 C 0.5938 -0.0579 -0.0900 0.056 Uani 1 1 d . . . . .
C3 C 0.6368 -0.1352 -0.1457 0.058 Uani 1 1 d . . . . .
C4 C 0.7270 0.2691 0.0449 0.056 Uani 1 1 d . . . . .
C5 C 0.7658 0.3322 -0.0128 0.084 Uani 1 1 d . . . . .
H5 H 0.7421 0.3402 -0.0682 0.101 Uiso 1 1 calc R U . . .
C6 C 0.6155 -0.1529 -0.2287 0.080 Uani 1 1 d . . . . .
H6 H 0.5709 -0.1155 -0.2602 0.096 Uiso 1 1 calc R U . . .
N1 N 0.6797 0.0000 0.2500 0.328 Uani 1 2 d S T P . .
C7 C 0.6859 -0.0826 0.1863 0.420 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
In1 O2 2.2159 . ?
In1 O2 2.2159 4_655 ?
In1 O3 2.2328 4_655 ?
In1 O3 2.2328 . ?
In1 O4 2.3270 . ?
In1 O4 2.3270 4_655 ?
In1 O1 2.3745 4_655 ?
In1 O1 2.3745 . ?
In1 C2 2.6328 4_655 ?
In1 C2 2.6328 . ?
In1 C1 2.6354 . ?
In1 C1 2.6354 4_655 ?
S1 C3 1.7071 . ?
S1 C4 1.7120 8_644 ?
O1 C2 1.2442 . ?
O2 C2 1.2688 . ?
O3 C1 1.2699 . ?
O4 C1 1.2509 . ?
C1 C4 1.4643 . ?
C2 C3 1.4824 . ?
C3 C6 1.3522 . ?
C4 C5 1.3510 . ?
C4 S1 1.7119 7_665 ?
C5 C6 1.4161 7_665 ?
C5 H5 0.9300 . ?
C6 C5 1.4161 8_644 ?
C6 H6 0.9300 . ?
N1 C7 1.5021 3 ?
N1 C7 1.5022 . ?

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 In1 O2 121.6 . 4_655 ?
O2 In1 O3 134.5 . 4_655 ?
O2 In1 O3 89.2 4_655 4_655 ?
O2 In1 O3 89.2 . . ?
O2 In1 O3 134.5 4_655 . ?
O3 In1 O3 90.4 4_655 . ?
O2 In1 O4 128.5 . . ?
O2 In1 O4 77.4 4_655 . ?
O3 In1 O4 87.7 4_655 . ?
O3 In1 O4 57.1 . . ?
O2 In1 O4 77.4 . 4_655 ?
O2 In1 O4 128.5 4_655 4_655 ?
O3 In1 O4 57.1 4_655 4_655 ?
O3 In1 O4 87.7 . 4_655 ?
O4 In1 O4 131.0 . 4_655 ?
O2 In1 O1 81.2 . 4_655 ?
O2 In1 O1 56.9 4_655 4_655 ?
O3 In1 O1 91.7 4_655 4_655 ?
O3 In1 O1 168.5 . 4_655 ?
O4 In1 O1 134.3 . 4_655 ?
O4 In1 O1 84.0 4_655 4_655 ?
O2 In1 O1 56.9 . . ?
O2 In1 O1 81.2 4_655 . ?
O3 In1 O1 168.5 4_655 . ?
O3 In1 O1 91.7 . . ?
O4 In1 O1 84.0 . . ?
O4 In1 O1 134.3 4_655 . ?
O1 In1 O1 88.5 4_655 . ?
O2 In1 C2 101.6 . 4_655 ?
O2 In1 C2 28.7 4_655 4_655 ?
O3 In1 C2 91.2 4_655 4_655 ?
O3 In1 C2 163.1 . 4_655 ?
O4 In1 C2 106.1 . 4_655 ?
O4 In1 C2 107.3 4_655 4_655 ?
O1 In1 C2 28.2 4_655 4_655 ?
O1 In1 C2 83.6 . 4_655 ?
O2 In1 C2 28.7 . . ?
O2 In1 C2 101.6 4_655 . ?
O3 In1 C2 163.1 4_655 . ?
O3 In1 C2 91.2 . . ?
O4 In1 C2 107.3 . . ?
O4 In1 C2 106.1 4_655 . ?
O1 In1 C2 83.6 4_655 . ?
O1 In1 C2 28.2 . . ?
C2 In1 C2 92.2 4_655 . ?
O2 In1 C1 110.7 . . ?
O2 In1 C1 105.8 4_655 . ?
O3 In1 C1 88.5 4_655 . ?
O3 In1 C1 28.7 . . ?
O4 In1 C1 28.3 . . ?
O4 In1 C1 110.4 4_655 . ?
O1 In1 C1 162.6 4_655 . ?
O1 In1 C1 87.9 . . ?
C2 In1 C1 134.5 4_655 . ?
C2 In1 C1 100.8 . . ?
O2 In1 C1 105.8 . 4_655 ?
O2 In1 C1 110.7 4_655 4_655 ?
O3 In1 C1 28.7 4_655 4_655 ?
O3 In1 C1 88.5 . 4_655 ?
O4 In1 C1 110.4 . 4_655 ?
O4 In1 C1 28.3 4_655 4_655 ?
O1 In1 C1 87.9 4_655 4_655 ?
O1 In1 C1 162.6 . 4_655 ?
C2 In1 C1 100.8 4_655 4_655 ?
C2 In1 C1 134.5 . 4_655 ?
C1 In1 C1 100.4 . 4_655 ?
C3 S1 C4 91.4 . 8_644 ?
C2 O1 In1 87.5 . . ?
C2 O2 In1 94.2 . . ?
C1 O3 In1 93.5 . . ?
C1 O4 In1 89.7 . . ?
O4 C1 O3 119.7 . . ?
O4 C1 C4 120.9 . . ?
O3 C1 C4 119.2 . . ?
O4 C1 In1 62.0 . . ?
O3 C1 In1 57.7 . . ?
C4 C1 In1 176.4 . . ?
O1 C2 O2 121.3 . . ?
O1 C2 C3 120.7 . . ?
O2 C2 C3 117.9 . . ?
O1 C2 In1 64.3 . . ?
O2 C2 In1 57.1 . . ?
C3 C2 In1 174.0 . . ?
C6 C3 C2 127.2 . . ?
C6 C3 S1 111.5 . . ?
C2 C3 S1 121.2 . . ?
C5 C4 C1 127.4 . . ?
C5 C4 S1 112.3 . 7_665 ?
C1 C4 S1 120.3 . 7_665 ?
C4 C5 C6 111.7 . 7_665 ?
C4 C5 H5 124.2 . . ?
C6 C5 H5 124.2 7_665 . ?
C3 C6 C5 113.1 . 8_644 ?
C3 C6 H6 123.4 . . ?
C5 C6 H6 123.4 8_644 . ?
C7 N1 C7 173.6 3 . ?

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
In1 O4 C1 O3 -1.3 . . . . ?
In1 O4 C1 C4 -177.6 . . . . ?
In1 O3 C1 O4 1.4 . . . . ?
In1 O3 C1 C4 177.8 . . . . ?
In1 O1 C2 O2 2.3 . . . . ?
In1 O1 C2 C3 -176.4 . . . . ?
In1 O2 C2 O1 -2.5 . . . . ?
In1 O2 C2 C3 176.3 . . . . ?
O1 C2 C3 C6 -179.1 . . . . ?
O2 C2 C3 C6 2.2 . . . . ?
O1 C2 C3 S1 1.1 . . . . ?
O2 C2 C3 S1 -177.7 . . . . ?
C4 S1 C3 C6 0.0 8_644 . . . ?
C4 S1 C3 C2 179.9 8_644 . . . ?
O4 C1 C4 C5 -178.5 . . . . ?
O3 C1 C4 C5 5.2 . . . . ?
O4 C1 C4 S1 0.5 . . . 7_665 ?
O3 C1 C4 S1 -175.8 . . . 7_665 ?
C1 C4 C5 C6 -178.3 . . . 7_665 ?
S1 C4 C5 C6 2.6 7_665 . . 7_665 ?
C2 C3 C6 C5 -178.4 . . . 8_644 ?
S1 C3 C6 C5 1.5 . . . 8_644 ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3

