# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Mn-DMSO-PZ
_database_code_depnum_ccdc_archive 'CCDC 1835609'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 Cl2 Mn N2 O2 S2'
_chemical_formula_weight         362.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.7776(2)
_cell_length_b                   6.7893(2)
_cell_length_c                   8.8775(3)
_cell_angle_alpha                86.438(2)
_cell_angle_beta                 84.513(3)
_cell_angle_gamma                65.677(3)
_cell_volume                     370.42(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    2241
_cell_measurement_theta_min      7.1730
_cell_measurement_theta_max      72.6070

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             185
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    13.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.35182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2705
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.006
_diffrn_reflns_theta_max         72.736
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1409
_reflns_number_gt                1403
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.0844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1409
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.5000 0.0000 0.5000 0.00974(11) Uani 1 2 d S . P . .
Cl1 Cl 0.34228(6) -0.14116(6) 0.72709(4) 0.01510(12) Uani 1 1 d . . . . .
S1 S 0.39262(6) -0.16873(6) 0.18560(4) 0.01443(12) Uani 1 1 d . . . . .
O1 O 0.35584(18) -0.14687(18) 0.35695(12) 0.0143(2) Uani 1 1 d . . . . .
N1 N 0.1891(2) 0.3101(2) 0.50175(14) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.1874(2) 0.5014(3) 0.53332(17) 0.0142(3) Uani 1 1 d . . . . .
H2 H 0.3155 0.5075 0.5570 0.017 Uiso 1 1 calc R U . . .
C1 C 0.0002(3) 0.3100(3) 0.46842(17) 0.0133(3) Uani 1 1 d . . . . .
H1 H -0.0048 0.1803 0.4459 0.016 Uiso 1 1 calc R U . . .
C3 C 0.2148(3) 0.0833(3) 0.10748(18) 0.0184(3) Uani 1 1 d . . . . .
H3A H 0.0693 0.1186 0.1507 0.028 Uiso 1 1 calc R U . . .
H3B H 0.2194 0.0727 -0.0002 0.028 Uiso 1 1 calc R U . . .
H3C H 0.2599 0.1943 0.1299 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2497(3) -0.3261(3) 0.14392(19) 0.0210(4) Uani 1 1 d . . . . .
H4A H 0.3197 -0.4697 0.1858 0.031 Uiso 1 1 calc R U . . .
H4B H 0.2497 -0.3326 0.0362 0.031 Uiso 1 1 calc R U . . .
H4C H 0.1027 -0.2606 0.1874 0.031 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.00847(18) 0.00864(19) 0.01144(18) -0.00047(12) -0.00279(12) -0.00235(14)
Cl1 0.0157(2) 0.0176(2) 0.01397(19) 0.00039(14) -0.00168(13) -0.00874(16)
S1 0.0130(2) 0.0164(2) 0.0136(2) -0.00217(14) -0.00249(14) -0.00528(16)
O1 0.0159(5) 0.0154(6) 0.0134(5) 0.0000(4) -0.0040(4) -0.0076(5)
N1 0.0119(6) 0.0112(6) 0.0134(6) 0.0005(5) -0.0016(5) -0.0037(5)
C2 0.0115(7) 0.0138(8) 0.0177(7) -0.0009(6) -0.0026(6) -0.0052(6)
C1 0.0132(7) 0.0107(7) 0.0159(7) -0.0007(6) -0.0025(5) -0.0045(6)
C3 0.0210(8) 0.0191(8) 0.0158(7) 0.0029(6) -0.0044(6) -0.0086(7)
C4 0.0284(9) 0.0203(9) 0.0194(8) -0.0016(6) -0.0082(7) -0.0136(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1814(11) . ?
Mn1 O1 2.1814(11) 2_656 ?
Mn1 N1 2.2840(13) 2_656 ?
Mn1 N1 2.2840(13) . ?
Mn1 Cl1 2.5134(3) 2_656 ?
Mn1 Cl1 2.5134(3) . ?
S1 O1 1.5242(11) . ?
S1 C3 1.7818(17) . ?
S1 C4 1.7854(17) . ?
N1 C2 1.341(2) . ?
N1 C1 1.341(2) . ?
C2 C1 1.385(2) 2_566 ?
C2 H2 0.9300 . ?
C1 C2 1.385(2) 2_566 ?
C1 H1 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
O1 Mn1 O1 180.00(4) . 2_656 ?
O1 Mn1 N1 90.53(4) . 2_656 ?
O1 Mn1 N1 89.47(4) 2_656 2_656 ?
O1 Mn1 N1 89.47(4) . . ?
O1 Mn1 N1 90.53(4) 2_656 . ?
N1 Mn1 N1 180.00(9) 2_656 . ?
O1 Mn1 Cl1 91.64(3) . 2_656 ?
O1 Mn1 Cl1 88.36(3) 2_656 2_656 ?
N1 Mn1 Cl1 89.74(3) 2_656 2_656 ?
N1 Mn1 Cl1 90.26(3) . 2_656 ?
O1 Mn1 Cl1 88.36(3) . . ?
O1 Mn1 Cl1 91.64(3) 2_656 . ?
N1 Mn1 Cl1 90.26(3) 2_656 . ?
N1 Mn1 Cl1 89.74(3) . . ?
Cl1 Mn1 Cl1 180.0 2_656 . ?
O1 S1 C3 106.11(7) . . ?
O1 S1 C4 104.16(7) . . ?
C3 S1 C4 98.01(8) . . ?
S1 O1 Mn1 127.22(6) . . ?
C2 N1 C1 116.83(14) . . ?
C2 N1 Mn1 121.64(10) . . ?
C1 N1 Mn1 121.52(10) . . ?
N1 C2 C1 121.63(15) . 2_566 ?
N1 C2 H2 119.2 . . ?
C1 C2 H2 119.2 2_566 . ?
N1 C1 C2 121.54(15) . 2_566 ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 2_566 . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3C Cl1 0.96 2.97 3.6343(17) 127.6 2_656
C4 H4A Cl1 0.96 2.82 3.7272(18) 159.0 2_646

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.073

_shelx_res_file                  
;

    Mn-DMSO-PZ.res created by SHELXL-2014/7

TITL Mn-DMSO-PZ in P-1
CELL 1.54178   6.7776   6.7893   8.8775  86.438  84.513  65.677
ZERR    1.00   0.0002   0.0002   0.0003   0.002   0.003   0.003
LATT 1
SFAC C  H  N  O  S  Cl Mn
UNIT 8 16 2 2 2 2 1
L.S. 20
ACTA
BOND$H
FMAP 2
PLAN 20
HTAB
EQIV $2 -x+1, -y, -z+1
HTAB C3 Cl1_$2
EQIV $1 -x+1, -y-1, -z+1
HTAB C4 Cl1_$1
WGHT    0.037200    0.084400
FVAR       0.40584
MOLE 1
MN1   7    0.500000    0.000000    0.500000    10.50000    0.00847    0.00864 =
         0.01144   -0.00047   -0.00279   -0.00235
CL1   6    0.342284   -0.141155    0.727092    11.00000    0.01568    0.01759 =
         0.01397    0.00039   -0.00168   -0.00874
S1    5    0.392616   -0.168729    0.185599    11.00000    0.01303    0.01644 =
         0.01364   -0.00217   -0.00249   -0.00528
O1    4    0.355841   -0.146870    0.356955    11.00000    0.01593    0.01544 =
         0.01338    0.00002   -0.00402   -0.00755
N1    3    0.189053    0.310091    0.501747    11.00000    0.01192    0.01120 =
         0.01340    0.00047   -0.00164   -0.00368
C2    1    0.187404    0.501368    0.533325    11.00000    0.01146    0.01382 =
         0.01773   -0.00090   -0.00265   -0.00523
AFIX  43
H2    2    0.315464    0.507505    0.556981    11.00000   -1.20000
AFIX   0
C1    1    0.000231    0.310031    0.468417    11.00000    0.01319    0.01069 =
         0.01592   -0.00073   -0.00248   -0.00455
AFIX  43
H1    2   -0.004808    0.180279    0.445947    11.00000   -1.20000
AFIX   0
C3    1    0.214805    0.083295    0.107482    11.00000    0.02096    0.01907 =
         0.01585    0.00289   -0.00436   -0.00857
AFIX 137
H3A   2    0.069300    0.118606    0.150711    11.00000   -1.50000
H3B   2    0.219377    0.072738   -0.000238    11.00000   -1.50000
H3C   2    0.259937    0.194328    0.129884    11.00000   -1.50000
AFIX   0
C4    1    0.249680   -0.326119    0.143923    11.00000    0.02844    0.02025 =
         0.01940   -0.00162   -0.00820   -0.01357
AFIX 137
H4A   2    0.319733   -0.469749    0.185759    11.00000   -1.50000
H4B   2    0.249718   -0.332624    0.036204    11.00000   -1.50000
H4C   2    0.102733   -0.260612    0.187396    11.00000   -1.50000
AFIX   0
HKLF 4

REM  Mn-DMSO-PZ in P-1
REM R1 =  0.0228 for    1403 Fo > 4sig(Fo)  and  0.0228 for all    1409 data
REM     81 parameters refined using      0 restraints

END

WGHT      0.0372      0.0844

REM Instructions for potential hydrogen bonds
EQIV $3 x, y+1, z
HTAB C2 Cl1_$3
EQIV $4 -x, -y, -z+1
HTAB C1 Cl1_$4
HTAB C1 O1
HTAB C3 Cl1_$4
EQIV $5 x, y, z-1
HTAB C3 Cl1_$5
HTAB C3 Cl1_$2
HTAB C4 Cl1_$1

REM Highest difference peak  0.307,  deepest hole -0.467,  1-sigma level  0.073
Q1    1   0.2715  0.2163  0.5084  11.00000  0.05    0.31
Q2    1   0.0830  0.5810  0.5370  11.00000  0.05    0.28
Q3    1   0.0995  0.3184  0.4779  11.00000  0.05    0.27
Q4    1   0.3122 -0.1247  0.8342  11.00000  0.05    0.26
Q5    1   0.3574 -0.1362  0.4586  11.00000  0.05    0.24
Q6    1   0.2936 -0.2382  0.1752  11.00000  0.05    0.23
Q7    1   0.1807  0.4151  0.5166  11.00000  0.05    0.22
Q8    1   0.4676  0.0360  0.6049  11.00000  0.05    0.22
Q9    1   0.4001  0.2170  0.5575  11.00000  0.05    0.21
Q10   1   0.4173 -0.6365  0.2792  11.00000  0.05    0.20
Q11   1   0.5203  0.5558  0.6159  11.00000  0.05    0.19
Q12   1   0.4028 -0.5167  0.3206  11.00000  0.05    0.19
Q13   1   0.2289 -0.0976  0.5764  11.00000  0.05    0.18
Q14   1   0.2972 -0.1106  0.0090  11.00000  0.05    0.18
Q15   1   0.4364 -0.5115  0.1635  11.00000  0.05    0.18
Q16   1   0.2617  0.3229 -0.1386  11.00000  0.05    0.17
Q17   1   0.6206 -0.3643  0.1944  11.00000  0.05    0.17
Q18   1   0.5511  0.4402  0.6007  11.00000  0.05    0.17
Q19   1   0.0317 -0.1442  0.1399  11.00000  0.05    0.16
Q20   1   0.3785  0.4426  0.6483  11.00000  0.05    0.16
;
_shelx_res_checksum              74228
####################################################################### 
# 
# 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_Fe-DMSO-PZ
_database_code_depnum_ccdc_archive 'CCDC 1835610'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 Cl2 Fe N2 O2 S2'
_chemical_formula_weight         363.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.7931(2)
_cell_length_b                   6.8204(2)
_cell_length_c                   8.7665(3)
_cell_angle_alpha                87.754(3)
_cell_angle_beta                 85.399(3)
_cell_angle_gamma                63.630(3)
_cell_volume                     362.73(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    2507
_cell_measurement_theta_min      7.2300
_cell_measurement_theta_max      73.0590

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             186
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    14.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.59211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2850
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.061
_diffrn_reflns_theta_max         73.274
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1396
_reflns_number_gt                1396
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.1603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1396
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Fe1 Fe 0.5000 0.5000 1.0000 0.00666(14) Uani 1 2 d S . P . .
S1 S 0.39878(7) 0.33897(7) 0.68509(5) 0.01052(14) Uani 1 1 d . . . . .
Cl1 Cl 0.65961(7) 0.63441(7) 0.77634(5) 0.01064(14) Uani 1 1 d . . . . .
N1 N 0.8053(2) 0.1950(2) 0.99822(17) 0.0086(3) Uani 1 1 d . . . . .
O1 O 0.3629(2) 0.3585(2) 0.85952(14) 0.0108(3) Uani 1 1 d . . . . .
C1 C 0.9990(3) 0.1929(3) 1.0228(2) 0.0107(4) Uani 1 1 d . . . . .
H1 H 1.0038 0.3246 1.0392 0.013 Uiso 1 1 calc R U . . .
C2 C 0.8087(3) 0.0001(3) 0.9756(2) 0.0104(4) Uani 1 1 d . . . . .
H2 H 0.6780 -0.0055 0.9583 0.013 Uiso 1 1 calc R U . . .
C3 C 0.2602(3) 0.1811(3) 0.6397(2) 0.0158(4) Uani 1 1 d . . . . .
H3A H 0.3354 0.0357 0.6802 0.024 Uiso 1 1 calc R U . . .
H3B H 0.2593 0.1742 0.5306 0.024 Uiso 1 1 calc R U . . .
H3C H 0.1114 0.2485 0.6839 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2095(3) 0.5962(3) 0.6116(2) 0.0148(4) Uani 1 1 d . . . . .
H4A H 0.0634 0.6306 0.6543 0.022 Uiso 1 1 calc R U . . .
H4B H 0.2140 0.5882 0.5022 0.022 Uiso 1 1 calc R U . . .
H4C H 0.2495 0.7081 0.6387 0.022 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0064(2) 0.0059(2) 0.0082(2) -0.00132(14) -0.00002(14) -0.00316(16)
S1 0.0101(2) 0.0121(2) 0.0099(2) -0.00232(16) 0.00031(17) -0.00537(18)
Cl1 0.0116(2) 0.0120(2) 0.0102(2) -0.00012(15) 0.00091(16) -0.00724(17)
N1 0.0083(7) 0.0064(7) 0.0097(7) 0.0008(5) 0.0003(6) -0.0022(6)
O1 0.0125(6) 0.0121(6) 0.0095(6) -0.0013(5) -0.0006(5) -0.0069(5)
C1 0.0123(9) 0.0085(8) 0.0130(9) -0.0013(7) 0.0012(7) -0.0063(7)
C2 0.0095(8) 0.0096(8) 0.0134(9) 0.0000(7) -0.0008(7) -0.0053(7)
C3 0.0205(10) 0.0153(9) 0.0155(9) -0.0026(7) -0.0038(8) -0.0107(8)
C4 0.0177(10) 0.0156(9) 0.0130(9) 0.0024(7) -0.0018(7) -0.0092(8)

_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
Fe1 O1 2.0957(13) . ?
Fe1 O1 2.0957(13) 2_667 ?
Fe1 N1 2.1893(15) . ?
Fe1 N1 2.1893(15) 2_667 ?
Fe1 Cl1 2.5023(4) . ?
Fe1 Cl1 2.5023(4) 2_667 ?
S1 O1 1.5306(13) . ?
S1 C4 1.785(2) . ?
S1 C3 1.789(2) . ?
N1 C2 1.342(2) . ?
N1 C1 1.344(2) . ?
C1 C2 1.383(3) 2_757 ?
C2 C1 1.383(3) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 180.0 . 2_667 ?
O1 Fe1 N1 90.45(5) . . ?
O1 Fe1 N1 89.55(5) 2_667 . ?
O1 Fe1 N1 89.55(5) . 2_667 ?
O1 Fe1 N1 90.45(5) 2_667 2_667 ?
N1 Fe1 N1 180.0 . 2_667 ?
O1 Fe1 Cl1 92.79(4) . . ?
O1 Fe1 Cl1 87.21(4) 2_667 . ?
N1 Fe1 Cl1 89.51(4) . . ?
N1 Fe1 Cl1 90.49(4) 2_667 . ?
O1 Fe1 Cl1 87.21(4) . 2_667 ?
O1 Fe1 Cl1 92.79(4) 2_667 2_667 ?
N1 Fe1 Cl1 90.49(4) . 2_667 ?
N1 Fe1 Cl1 89.51(4) 2_667 2_667 ?
Cl1 Fe1 Cl1 180.0 . 2_667 ?
O1 S1 C4 105.88(8) . . ?
O1 S1 C3 103.42(9) . . ?
C4 S1 C3 98.13(9) . . ?
C2 N1 C1 116.40(15) . . ?
C2 N1 Fe1 121.96(12) . . ?
C1 N1 Fe1 121.63(12) . . ?
S1 O1 Fe1 126.09(8) . . ?
N1 C1 C2 121.67(17) . 2_757 ?
N1 C2 C1 121.93(17) . 2_757 ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.099

_shelx_res_file                  
;

    Fe-DMSO-PZ.res created by SHELXL-2014/7

TITL Fe-DMSO-PZ in P-1
CELL 1.54178   6.7931   6.8204   8.7665  87.754  85.399  63.630
ZERR    1.00   0.0002   0.0002   0.0003   0.003   0.003   0.003
LATT 1
SFAC C  H  N  O  S  Cl Fe
UNIT 8 16 2 2 2 2 1
L.S. 20
ACTA
BOND
FMAP 2
PLAN 20
WGHT    0.049300    0.160300
FVAR       1.33295
FE1   7    0.500000    0.500000    1.000000    10.50000    0.00638    0.00594 =
         0.00817   -0.00132   -0.00002   -0.00316
S1    5    0.398779    0.338974    0.685090    11.00000    0.01008    0.01212 =
         0.00988   -0.00232    0.00031   -0.00537
CL1   6    0.659605    0.634413    0.776340    11.00000    0.01163    0.01203 =
         0.01017   -0.00012    0.00091   -0.00724
N1    3    0.805279    0.195028    0.998223    11.00000    0.00828    0.00645 =
         0.00968    0.00084    0.00027   -0.00215
O1    4    0.362856    0.358502    0.859516    11.00000    0.01250    0.01207 =
         0.00951   -0.00127   -0.00057   -0.00692
C1    1    0.998986    0.192919    1.022809    11.00000    0.01228    0.00852 =
         0.01303   -0.00127    0.00120   -0.00631
AFIX  43
H1    2    1.003848    0.324558    1.039151    11.00000   -1.20000
AFIX   0
C2    1    0.808719    0.000075    0.975578    11.00000    0.00946    0.00957 =
         0.01345    0.00001   -0.00084   -0.00527
AFIX  43
H2    2    0.677984   -0.005453    0.958289    11.00000   -1.20000
AFIX   0
C3    1    0.260182    0.181074    0.639700    11.00000    0.02054    0.01525 =
         0.01550   -0.00258   -0.00376   -0.01074
AFIX 137
H3A   2    0.335435    0.035725    0.680218    11.00000   -1.50000
H3B   2    0.259332    0.174204    0.530601    11.00000   -1.50000
H3C   2    0.111389    0.248542    0.683918    11.00000   -1.50000
AFIX   0
C4    1    0.209546    0.596187    0.611577    11.00000    0.01767    0.01563 =
         0.01302    0.00239   -0.00180   -0.00915
AFIX 137
H4A   2    0.063387    0.630577    0.654330    11.00000   -1.50000
H4B   2    0.213963    0.588204    0.502181    11.00000   -1.50000
H4C   2    0.249518    0.708109    0.638682    11.00000   -1.50000
AFIX   0
HKLF 4

REM  Fe-DMSO-PZ in P-1
REM R1 =  0.0262 for    1396 Fo > 4sig(Fo)  and  0.0262 for all    1396 data
REM     81 parameters refined using      0 restraints

END

WGHT      0.0494      0.1570

REM Highest difference peak  0.474,  deepest hole -0.568,  1-sigma level  0.099
Q1    1   0.5867  0.5681  0.8825  11.00000  0.05    0.47
Q2    1   0.6916  0.2984  0.9744  11.00000  0.05    0.41
Q3    1   0.2068  0.0782  0.8321  11.00000  0.05    0.29
Q4    1   1.0941  0.1005  0.9931  11.00000  0.05    0.28
Q5    1   0.9064  0.5641  1.1100  11.00000  0.05    0.27
Q6    1  -0.0192  0.3561  0.8448  11.00000  0.05    0.27
Q7    1   0.9837  0.3974  1.0728  11.00000  0.05    0.27
Q8    1   0.8966  0.4889  0.8121  11.00000  0.05    0.26
Q9    1   0.2987  0.5830  0.4063  11.00000  0.05    0.26
Q10   1   0.7313  0.6992  0.6414  11.00000  0.05    0.26
Q11   1   0.2978  0.5429  0.3518  11.00000  0.05    0.25
Q12   1   0.8195  0.4357  0.7967  11.00000  0.05    0.25
Q13   1  -0.0590  0.3178  0.7991  11.00000  0.05    0.25
Q14   1   0.5902  0.0547  1.0982  11.00000  0.05    0.24
Q15   1   0.3154  0.6850  0.7329  11.00000  0.05    0.24
Q16   1   0.2135  0.4909  0.3985  11.00000  0.05    0.22
Q17   1   0.4475  0.7505  0.5061  11.00000  0.05    0.22
Q18   1   0.4656  0.8223  0.8236  11.00000  0.05    0.22
Q19   1   0.5245  0.1710  0.9202  11.00000  0.05    0.21
Q20   1  -0.2006  0.2586  0.7219  11.00000  0.05    0.21
;
_shelx_res_checksum              99158
####################################################################### 
# 
# 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_Co-DMSO-Pz
_database_code_depnum_ccdc_archive 'CCDC 1835611'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 Cl2 Co N2 O2 S2'
_chemical_formula_weight         366.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.771(3)
_cell_length_b                   6.810(4)
_cell_length_c                   8.783(6)
_cell_angle_alpha                87.82(4)
_cell_angle_beta                 85.27(4)
_cell_angle_gamma                63.03(2)
_cell_volume                     359.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    1158
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             187
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            4389
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.356
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1598
_reflns_number_gt                1460
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+4.2866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1598
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1769
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_restrained_S_all      1.217
_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
Co1 Co 0.0000 1.0000 0.0000 0.0117(3) Uani 1 2 d S . P . .
Cl1 Cl 0.1580(2) 1.1305(2) -0.21970(17) 0.0161(3) Uani 1 1 d . . . . .
S1 S 0.1000(2) 1.1611(2) 0.31376(18) 0.0159(4) Uani 1 1 d . . . . .
O1 O 0.1386(7) 1.1399(7) 0.1409(5) 0.0143(9) Uani 1 1 d . . . . .
N1 N 0.3024(8) 0.6977(8) -0.0020(5) 0.0108(9) Uani 1 1 d . . . . .
C2 C 0.4990(10) 0.6932(9) 0.0195(7) 0.0141(11) Uani 1 1 d . . . . .
H2 H 0.5040 0.8257 0.0327 0.017 Uiso 1 1 calc R U . . .
C1 C 0.3063(10) 0.5012(9) -0.0225(7) 0.0142(11) Uani 1 1 d . . . . .
H1 H 0.1748 0.4959 -0.0391 0.017 Uiso 1 1 calc R U . . .
C3 C 0.2382(12) 1.3185(11) 0.3611(8) 0.0215(13) Uani 1 1 d . . . . .
H3A H 0.3898 1.2478 0.3197 0.032 Uiso 1 1 calc R U . . .
H3B H 0.2343 1.3281 0.4702 0.032 Uiso 1 1 calc R U . . .
H3C H 0.1645 1.4639 0.3189 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2898(11) 0.9030(10) 0.3883(8) 0.0233(14) Uani 1 1 d . . . . .
H4A H 0.2384 0.7952 0.3743 0.035 Uiso 1 1 calc R U . . .
H4B H 0.2997 0.9182 0.4953 0.035 Uiso 1 1 calc R U . . .
H4C H 0.4338 0.8567 0.3356 0.035 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0110(5) 0.0065(5) 0.0158(6) -0.0013(4) -0.0017(4) -0.0023(4)
Cl1 0.0165(7) 0.0145(7) 0.0172(7) -0.0009(5) 0.0000(5) -0.0070(5)
S1 0.0146(7) 0.0144(7) 0.0167(7) -0.0031(5) -0.0005(5) -0.0047(6)
O1 0.014(2) 0.0131(19) 0.016(2) 0.0009(16) -0.0040(16) -0.0059(16)
N1 0.015(2) 0.008(2) 0.011(2) -0.0014(17) 0.0003(18) -0.0058(18)
C2 0.017(3) 0.009(2) 0.018(3) -0.001(2) -0.003(2) -0.007(2)
C1 0.014(3) 0.009(3) 0.022(3) -0.001(2) -0.004(2) -0.006(2)
C3 0.027(3) 0.017(3) 0.022(3) -0.003(2) -0.006(3) -0.010(3)
C4 0.023(3) 0.013(3) 0.028(4) 0.001(3) -0.007(3) -0.002(3)

_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
Co1 O1 2.101(4) . ?
Co1 O1 2.101(4) 2_575 ?
Co1 N1 2.146(5) . ?
Co1 N1 2.146(5) 2_575 ?
Co1 Cl1 2.4591(19) . ?
Co1 Cl1 2.4592(19) 2_575 ?
S1 O1 1.520(5) . ?
S1 C4 1.781(7) . ?
S1 C3 1.790(7) . ?
N1 C1 1.345(7) . ?
N1 C2 1.346(7) . ?
C2 C1 1.383(8) 2_665 ?
C1 C2 1.383(8) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 2_575 ?
O1 Co1 N1 89.28(18) . . ?
O1 Co1 N1 90.72(18) 2_575 . ?
O1 Co1 N1 90.72(18) . 2_575 ?
O1 Co1 N1 89.28(18) 2_575 2_575 ?
N1 Co1 N1 180.0 . 2_575 ?
O1 Co1 Cl1 87.41(13) . . ?
O1 Co1 Cl1 92.59(13) 2_575 . ?
N1 Co1 Cl1 89.52(14) . . ?
N1 Co1 Cl1 90.48(14) 2_575 . ?
O1 Co1 Cl1 92.59(13) . 2_575 ?
O1 Co1 Cl1 87.41(13) 2_575 2_575 ?
N1 Co1 Cl1 90.48(14) . 2_575 ?
N1 Co1 Cl1 89.52(14) 2_575 2_575 ?
Cl1 Co1 Cl1 180.0 . 2_575 ?
O1 S1 C4 106.0(3) . . ?
O1 S1 C3 103.8(3) . . ?
C4 S1 C3 97.8(3) . . ?
S1 O1 Co1 125.9(3) . . ?
C1 N1 C2 116.0(5) . . ?
C1 N1 Co1 122.0(4) . . ?
C2 N1 Co1 122.0(4) . . ?
N1 C2 C1 122.4(5) . 2_665 ?
N1 C1 C2 121.5(5) . 2_665 ?

_refine_diff_density_max         1.912
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.183

_shelx_res_file                  
;

    Co-DMSO-Pz.res created by SHELXL-2014/7

TITL Co-DMSO-Pz in P-1
CELL 0.71073   6.7708   6.8103   8.7829  87.821  85.268  63.031
ZERR    1.00   0.0033   0.0036   0.0057   0.040   0.037   0.023
LATT 1
SFAC C  H  N  O  S  Cl Co
UNIT 8 16 2 2 2 2 1
L.S. 40
ACTA
BOND
FMAP 2
PLAN 20
TWIN -1 0 0 0 -1 0 0 0 1
TEMP 113.150
WGHT    0.039800    4.286600
BASF   0.01164
FVAR       0.82279
MOLE 1
CO1   7    0.000000    1.000000    0.000000    10.50000    0.01103    0.00650 =
         0.01577   -0.00127   -0.00168   -0.00230
CL1   6    0.157953    1.130453   -0.219701    11.00000    0.01647    0.01449 =
         0.01716   -0.00089   -0.00004   -0.00702
S1    5    0.099961    1.161118    0.313760    11.00000    0.01459    0.01439 =
         0.01671   -0.00314   -0.00053   -0.00470
O1    4    0.138615    1.139883    0.140944    11.00000    0.01396    0.01309 =
         0.01614    0.00085   -0.00401   -0.00589
N1    3    0.302404    0.697695   -0.002026    11.00000    0.01486    0.00761 =
         0.01065   -0.00142    0.00034   -0.00581
C2    1    0.498974    0.693187    0.019455    11.00000    0.01696    0.00907 =
         0.01785   -0.00070   -0.00281   -0.00707
AFIX  43
H2    2    0.503965    0.825656    0.032725    11.00000   -1.20000
AFIX   0
C1    1    0.306258    0.501171   -0.022517    11.00000    0.01402    0.00880 =
         0.02165   -0.00114   -0.00399   -0.00623
AFIX  43
H1    2    0.174839    0.495939   -0.039131    11.00000   -1.20000
AFIX   0
C3    1    0.238174    1.318478    0.361131    11.00000    0.02670    0.01691 =
         0.02203   -0.00310   -0.00642   -0.00980
AFIX 137
H3A   2    0.389806    1.247794    0.319702    11.00000   -1.50000
H3B   2    0.234319    1.328131    0.470190    11.00000   -1.50000
H3C   2    0.164510    1.463889    0.318903    11.00000   -1.50000
AFIX   0
C4    1    0.289848    0.903045    0.388325    11.00000    0.02289    0.01318 =
         0.02791    0.00094   -0.00681   -0.00218
AFIX 137
H4A   2    0.238443    0.795195    0.374301    11.00000   -1.50000
H4B   2    0.299670    0.918151    0.495298    11.00000   -1.50000
H4C   2    0.433771    0.856697    0.335564    11.00000   -1.50000
AFIX   0
HKLF 4

REM  Co-DMSO-Pz in P-1
REM R1 =  0.0688 for    1460 Fo > 4sig(Fo)  and  0.0734 for all    1598 data
REM     82 parameters refined using      0 restraints

END

WGHT      0.0398      4.2863

REM Highest difference peak  1.912,  deepest hole -0.946,  1-sigma level  0.183
Q1    1   0.1576  0.8313  0.0010  11.00000  0.05    1.91
Q2    1   0.2210  1.0313  0.3224  11.00000  0.05    1.13
Q3    1  -0.0003  1.2969 -0.2206  11.00000  0.05    1.13
Q4    1   0.0234  1.0025  0.1067  11.00000  0.05    0.90
Q5    1   0.5000  0.5000  0.0000  10.50000  0.05    0.81
Q6    1   0.0063  1.1480  0.3784  11.00000  0.05    0.79
Q7    1   0.3062  0.9730 -0.2162  11.00000  0.05    0.77
Q8    1   0.0823  1.1359  0.2219  11.00000  0.05    0.77
Q9    1   0.2113  1.1408 -0.3065  11.00000  0.05    0.76
Q10   1   0.2038  0.9992  0.0003  11.00000  0.05    0.74
Q11   1   0.2843  0.3069  0.0030  11.00000  0.05    0.65
Q12   1   0.0790  1.0534 -0.0811  11.00000  0.05    0.64
Q13   1   0.1035  1.0350 -0.3058  11.00000  0.05    0.61
Q14   1  -0.0571  1.3218  0.3093  11.00000  0.05    0.60
Q15   1  -0.1048  1.1376  0.3097  11.00000  0.05    0.58
Q16   1   0.3035  0.7137  0.0324  11.00000  0.05    0.56
Q17   1   0.0537  1.1109 -0.1380  11.00000  0.05    0.55
Q18   1   0.3863  0.8737  0.3163  11.00000  0.05    0.55
Q19   1   0.3089  0.6353 -0.0228  11.00000  0.05    0.54
Q20   1   0.5882  0.5983  0.0136  11.00000  0.05    0.54
;
_shelx_res_checksum              1798
