# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_cryst-Mg
_database_code_depnum_ccdc_archive 'CCDC 1554369'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(H6 Mg0.5 O3), 2(C9 H6 N O5 S)'
_chemical_formula_sum            'C18 H24 Mg N2 O16 S2'
_chemical_formula_weight         612.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Mg'
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'
Mg Mg 0.1719 0.1771 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1898(5)
_cell_length_b                   8.9388(6)
_cell_length_c                   16.7878(10)
_cell_angle_alpha                87.381(5)
_cell_angle_beta                 80.708(5)
_cell_angle_gamma                83.888(5)
_cell_volume                     1205.47(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      76.3060
_cell_measurement_theta_min      5.0020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8127
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.450
_diffrn_reflns_theta_min         4.978
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -24.00   1.00    9.00    --  -40.91 -38.00-180.00   93
  2  ω   -117.00 -22.00   1.00    9.00    --  -40.91 -38.00 -90.00   95
  3  ω      2.00  58.00   1.00    9.00    --   40.91 -99.00 150.00   56
  4  ω     28.00  59.00   1.00    9.00    --   40.91  38.00  60.00   31
  5  ω     67.00 111.00   1.00    9.00    --   40.91  38.00  60.00   44
  6  ω     23.00  78.00   1.00    9.00    --   40.91-125.00  90.00   55
  7  ω     49.00  95.00   1.00    9.00    --   40.91-125.00 -90.00   46
  8  ω     38.00  68.00   1.00   20.00    --  113.00 -95.00-120.00   30
  9  ω     69.00 133.00   1.00   20.00    --  113.00 -61.00 -30.00   64
 10  ω     79.00 137.00   1.00   20.00    --  113.00 -61.00-150.00   58
 11  ω    112.00 175.00   1.00   20.00    --  113.00 111.00  30.00   63
 12  ω     94.00 175.00   1.00   20.00    --  113.00  45.00 120.00   81
 13  ω     42.00 138.00   1.00   20.00    --  113.00 -30.00  90.00   96
 14  ω     86.00 138.00   1.00   20.00    --  113.00 -77.00  30.00   52
 15  ω     58.00 116.00   1.00   20.00    --  113.00-111.00-150.00   58
 16  ω     35.00  60.00   1.00   20.00    --  113.00-111.00 -30.00   25
 17  ω     79.00 105.00   1.00   20.00    --  113.00-111.00 -30.00   26
 18  ω     44.00 116.00   1.00   20.00    --  113.00-111.00  30.00   72
 19  ω     32.00 167.00   1.00   20.00    --  113.00 -15.00 -60.00  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1003356000
_diffrn_orient_matrix_UB_12      -0.0127199000
_diffrn_orient_matrix_UB_13      0.0855190000
_diffrn_orient_matrix_UB_21      -0.0651643000
_diffrn_orient_matrix_UB_22      0.1677092000
_diffrn_orient_matrix_UB_23      -0.0054175000
_diffrn_orient_matrix_UB_31      -0.1496272000
_diffrn_orient_matrix_UB_32      -0.0421945000
_diffrn_orient_matrix_UB_33      -0.0362084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4550
_reflns_number_total             4876
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+0.5288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 1.000000 1.000000 0.500000 0.01093(17) Uani 1 2 d S T P . .
Mg2 Mg 1.500000 0.500000 0.500000 0.01013(17) Uani 1 2 d S T P . .
S1 S 0.91130(5) 0.46779(4) 0.67389(2) 0.01264(12) Uani 1 1 d . . . . .
O1 O 0.89374(16) 0.57728(14) 0.60738(7) 0.0170(3) Uani 1 1 d . . . . .
O2 O 0.78759(17) 0.35889(15) 0.68280(8) 0.0217(3) Uani 1 1 d . . . . .
O3 O 1.07964(16) 0.39502(15) 0.66898(8) 0.0205(3) Uani 1 1 d . . . . .
O4 O 1.08816(15) 0.56475(14) 0.90655(7) 0.0170(3) Uani 1 1 d . . . . .
O5 O 0.83368(16) 0.95940(15) 0.77933(7) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.98241(18) 0.76743(17) 0.83787(8) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.8703(2) 0.5745(2) 0.76334(10) 0.0157(3) Uani 1 1 d . . . . .
H1A H 0.763081 0.633272 0.766046 0.019 Uiso 1 1 calc R . . . .
H1B H 0.866239 0.506803 0.810312 0.019 Uiso 1 1 calc R . . . .
C2 C 1.0054(2) 0.67931(19) 0.76401(10) 0.0149(3) Uani 1 1 d . . . . .
H2A H 1.112607 0.619885 0.758759 0.018 Uiso 1 1 calc R . . . .
H2B H 1.006593 0.748078 0.717563 0.018 Uiso 1 1 calc R . . . .
C3 C 0.9074(2) 0.9156(2) 0.83453(10) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.9240(2) 1.0151(2) 0.90094(10) 0.0131(3) Uani 1 1 d . . . . .
C5 C 0.9937(2) 0.95272(19) 0.96827(10) 0.0124(3) Uani 1 1 d . . . . .
C6 C 1.04768(19) 0.79786(19) 0.97355(10) 0.0131(3) Uani 1 1 d . . . . .
C7 C 1.0413(2) 0.69878(19) 0.90542(10) 0.0136(3) Uani 1 1 d . . . . .
C8 C 1.1109(2) 0.73858(19) 1.04089(10) 0.0150(3) Uani 1 1 d . . . . .
H8 H 1.143203 0.635916 1.044858 0.018 Uiso 1 1 calc R . . . .
C9 C 1.1269(2) 0.8328(2) 1.10378(10) 0.0150(3) Uani 1 1 d . . . . .
H9 H 1.171809 0.792466 1.148493 0.018 Uiso 1 1 calc R . . . .
S2 S 1.39776(5) -0.00784(4) 0.67661(2) 0.01132(12) Uani 1 1 d . . . . .
O6 O 1.39139(15) 0.10135(14) 0.60883(7) 0.0155(3) Uani 1 1 d . . . . .
O7 O 1.52821(15) -0.13243(14) 0.65746(7) 0.0156(3) Uani 1 1 d . . . . .
O8 O 1.23621(15) -0.05785(14) 0.70873(7) 0.0163(3) Uani 1 1 d . . . . .
O9 O 1.34929(15) 0.09130(14) 0.93877(7) 0.0171(3) Uani 1 1 d . . . . .
O10 O 1.40130(16) 0.49292(15) 0.76331(7) 0.0182(3) Uani 1 1 d . . . . .
N2 N 1.37301(17) 0.29272(16) 0.85166(8) 0.0132(3) Uani 1 1 d . . . . .
C10 C 1.4599(2) 0.09042(19) 0.75454(10) 0.0136(3) Uani 1 1 d . . . . .
H10A H 1.490194 0.019467 0.796444 0.016 Uiso 1 1 calc R . . . .
H10B H 1.556499 0.141980 0.732806 0.016 Uiso 1 1 calc R . . . .
C11 C 1.3186(2) 0.20433(19) 0.79044(10) 0.0147(3) Uani 1 1 d . . . . .
H11A H 1.283681 0.271382 0.747919 0.018 Uiso 1 1 calc R . . . .
H11B H 1.224350 0.152137 0.815083 0.018 Uiso 1 1 calc R . . . .
C12 C 1.4087(2) 0.4398(2) 0.83097(10) 0.0141(3) Uani 1 1 d . . . . .
C13 C 1.4585(2) 0.52812(19) 0.89427(10) 0.0123(3) Uani 1 1 d . . . . .
C14 C 1.4742(2) 0.45840(19) 0.97029(9) 0.0118(3) Uani 1 1 d . . . . .
C15 C 1.4398(2) 0.30783(19) 0.98816(10) 0.0130(3) Uani 1 1 d . . . . .
C16 C 1.3839(2) 0.22053(19) 0.92642(10) 0.0133(3) Uani 1 1 d . . . . .
C17 C 1.4595(2) 0.24065(19) 1.06218(10) 0.0140(3) Uani 1 1 d . . . . .
H17 H 1.438598 0.140887 1.072951 0.017 Uiso 1 1 calc R . . . .
C18 C 1.4888(2) 0.6766(2) 0.87864(10) 0.0143(3) Uani 1 1 d . . . . .
H18 H 1.474943 0.721986 0.828897 0.017 Uiso 1 1 calc R . . . .
O11 O 0.76391(15) 0.93827(15) 0.52482(8) 0.0163(3) Uani 1 1 d . . . . .
O12 O 0.98512(16) 1.06925(15) 0.61671(7) 0.0164(3) Uani 1 1 d . . . . .
O13 O 1.09644(16) 0.79196(14) 0.53742(8) 0.0170(3) Uani 1 1 d . . . . .
O14 O 1.60180(15) 0.31683(14) 0.56321(7) 0.0140(2) Uani 1 1 d . . . . .
O15 O 1.56994(17) 0.38910(15) 0.39397(7) 0.0174(3) Uani 1 1 d . . . . .
O16 O 1.28070(15) 0.40717(14) 0.51823(8) 0.0161(3) Uani 1 1 d . . . . .
H13A H 1.197(4) 0.754(3) 0.5220(16) 0.034(7) Uiso 1 1 d . . . . .
H15A H 1.536(3) 0.311(3) 0.3805(16) 0.032(7) Uiso 1 1 d . . . . .
H16A H 1.220(4) 0.413(3) 0.4827(18) 0.035(7) Uiso 1 1 d . . . . .
H14A H 1.657(4) 0.330(3) 0.6042(18) 0.044(8) Uiso 1 1 d . . . . .
H11C H 0.713(3) 0.921(3) 0.4856(15) 0.023(6) Uiso 1 1 d . . . . .
H14B H 1.548(4) 0.248(3) 0.5731(16) 0.030(7) Uiso 1 1 d . . . . .
H15B H 1.589(4) 0.430(3) 0.3498(18) 0.036(7) Uiso 1 1 d . . . . .
H11D H 0.706(4) 0.918(3) 0.5683(19) 0.038(8) Uiso 1 1 d . . . . .
H16B H 1.218(4) 0.406(4) 0.565(2) 0.045(8) Uiso 1 1 d . . . . .
H13B H 1.040(4) 0.727(4) 0.5570(19) 0.044(8) Uiso 1 1 d . . . . .
H12A H 1.051(5) 1.031(5) 0.646(2) 0.074(12) Uiso 1 1 d . . . . .
H12B H 0.942(4) 1.151(4) 0.6352(18) 0.042(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O11 2.0403(12) . ?
Mg1 O11 2.0403(12) 2_776 ?
Mg1 O12 2.0627(12) . ?
Mg1 O12 2.0626(12) 2_776 ?
Mg1 O13 2.0536(13) 2_776 ?
Mg1 O13 2.0536(13) . ?
Mg2 O14 2.0828(12) 2_866 ?
Mg2 O14 2.0829(12) . ?
Mg2 O15 2.0470(13) . ?
Mg2 O15 2.0471(13) 2_866 ?
Mg2 O16 2.0309(12) . ?
Mg2 O16 2.0309(12) 2_866 ?
S1 O1 1.4654(12) . ?
S1 O2 1.4643(12) . ?
S1 O3 1.4518(13) . ?
S1 C1 1.7824(17) . ?
O4 C7 1.219(2) . ?
O5 C3 1.214(2) . ?
N1 C2 1.475(2) . ?
N1 C3 1.402(2) . ?
N1 C7 1.395(2) . ?
C1 C2 1.526(2) . ?
C3 C4 1.489(2) . ?
C4 C5 1.414(2) . ?
C4 C9 1.382(2) 2_777 ?
C5 C5 1.413(3) 2_777 ?
C5 C6 1.411(2) . ?
C6 C7 1.489(2) . ?
C6 C8 1.379(2) . ?
C8 C9 1.411(2) . ?
S2 O6 1.4686(12) . ?
S2 O7 1.4675(13) . ?
S2 O8 1.4542(12) . ?
S2 C10 1.7768(16) . ?
O9 C16 1.219(2) . ?
O10 C12 1.219(2) . ?
N2 C11 1.4752(19) . ?
N2 C12 1.393(2) . ?
N2 C16 1.396(2) . ?
C10 C11 1.523(2) . ?
C12 C13 1.485(2) . ?
C13 C14 1.413(2) . ?
C13 C18 1.381(2) . ?
C14 C14 1.413(3) 2_867 ?
C14 C15 1.413(2) . ?
C15 C16 1.482(2) . ?
C15 C17 1.381(2) . ?
C17 C18 1.409(2) 2_867 ?

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
O11 Mg1 O11 180.0 . 2_776 ?
O11 Mg1 O12 89.08(5) . 2_776 ?
O11 Mg1 O12 90.92(5) . . ?
O11 Mg1 O12 89.08(5) 2_776 . ?
O11 Mg1 O12 90.92(5) 2_776 2_776 ?
O11 Mg1 O13 88.67(5) . 2_776 ?
O11 Mg1 O13 91.33(5) 2_776 2_776 ?
O11 Mg1 O13 91.33(5) . . ?
O11 Mg1 O13 88.67(5) 2_776 . ?
O12 Mg1 O12 180.00(7) 2_776 . ?
O13 Mg1 O12 87.99(5) . . ?
O13 Mg1 O12 92.01(5) . 2_776 ?
O13 Mg1 O12 87.99(5) 2_776 2_776 ?
O13 Mg1 O12 92.01(5) 2_776 . ?
O13 Mg1 O13 180.00(7) 2_776 . ?
O14 Mg2 O14 180.0 2_866 . ?
O15 Mg2 O14 89.56(5) 2_866 . ?
O15 Mg2 O14 90.44(5) . . ?
O15 Mg2 O14 90.44(5) 2_866 2_866 ?
O15 Mg2 O14 89.56(5) . 2_866 ?
O15 Mg2 O15 180.00(6) . 2_866 ?
O16 Mg2 O14 88.71(5) 2_866 2_866 ?
O16 Mg2 O14 91.29(5) 2_866 . ?
O16 Mg2 O14 91.30(5) . 2_866 ?
O16 Mg2 O14 88.70(5) . . ?
O16 Mg2 O15 90.19(5) 2_866 2_866 ?
O16 Mg2 O15 90.19(5) . . ?
O16 Mg2 O15 89.81(5) 2_866 . ?
O16 Mg2 O15 89.81(5) . 2_866 ?
O16 Mg2 O16 180.0 2_866 . ?
O1 S1 C1 105.56(8) . . ?
O2 S1 O1 112.73(7) . . ?
O2 S1 C1 106.61(8) . . ?
O3 S1 O1 112.27(8) . . ?
O3 S1 O2 112.18(9) . . ?
O3 S1 C1 106.91(8) . . ?
C3 N1 C2 117.76(14) . . ?
C7 N1 C2 117.59(14) . . ?
C7 N1 C3 124.62(14) . . ?
C2 C1 S1 110.46(12) . . ?
N1 C2 C1 113.36(13) . . ?
O5 C3 N1 120.75(15) . . ?
O5 C3 C4 122.29(16) . . ?
N1 C3 C4 116.95(14) . . ?
C5 C4 C3 119.42(16) . . ?
C9 C4 C3 120.15(15) 2_777 . ?
C9 C4 C5 120.43(15) 2_777 . ?
C5 C5 C4 119.1(2) 2_777 . ?
C6 C5 C4 121.05(16) . . ?
C6 C5 C5 119.86(19) . 2_777 ?
C5 C6 C7 120.12(14) . . ?
C8 C6 C5 120.08(15) . . ?
C8 C6 C7 119.77(16) . . ?
O4 C7 N1 120.56(15) . . ?
O4 C7 C6 122.72(15) . . ?
N1 C7 C6 116.70(15) . . ?
C6 C8 C9 120.38(16) . . ?
C4 C9 C8 120.13(15) 2_777 . ?
O6 S2 C10 105.60(7) . . ?
O7 S2 O6 112.07(7) . . ?
O7 S2 C10 105.48(7) . . ?
O8 S2 O6 112.87(7) . . ?
O8 S2 O7 113.24(7) . . ?
O8 S2 C10 106.84(8) . . ?
C12 N2 C11 118.21(14) . . ?
C12 N2 C16 125.36(14) . . ?
C16 N2 C11 116.43(14) . . ?
C11 C10 S2 110.14(11) . . ?
N2 C11 C10 110.33(13) . . ?
O10 C12 N2 121.24(15) . . ?
O10 C12 C13 121.46(16) . . ?
N2 C12 C13 117.29(14) . . ?
C14 C13 C12 119.16(15) . . ?
C18 C13 C12 120.10(14) . . ?
C18 C13 C14 120.74(15) . . ?
C13 C14 C14 119.01(19) . 2_867 ?
C13 C14 C15 121.62(15) . . ?
C15 C14 C14 119.38(18) . 2_867 ?
C14 C15 C16 119.63(14) . . ?
C17 C15 C14 120.73(15) . . ?
C17 C15 C16 119.64(15) . . ?
O9 C16 N2 120.43(15) . . ?
O9 C16 C15 122.68(15) . . ?
N2 C16 C15 116.89(15) . . ?
C15 C17 C18 119.90(16) . 2_867 ?
C13 C18 C17 120.21(15) . 2_867 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.033
_oxdiff_exptl_absorpt_empirical_full_min 0.264
####################################################################### 
# 
# 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_cryst-Co
_database_code_depnum_ccdc_archive 'CCDC 1554370'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Co0.5 H6 O3), 2(C9 H6 N O5 S)'
_chemical_formula_sum            'C18 H24 Co N2 O16 S2'
_chemical_formula_weight         647.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Co'
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'
Co Co -2.3653 3.6143 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1585(7)
_cell_length_b                   8.9229(7)
_cell_length_c                   16.8650(18)
_cell_angle_alpha                87.674(8)
_cell_angle_beta                 80.395(8)
_cell_angle_gamma                83.892(7)
_cell_volume                     1203.33(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2124
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      71.8510
_cell_measurement_theta_min      4.9890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7237
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.422
_diffrn_reflns_theta_min         4.986
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  26.00   1.00   10.00    --  -42.70  57.00 120.00   87
  2  ω    -69.00  16.00   1.00   10.00    --  -42.70  57.00 -90.00   85
  3  ω   -112.00 -16.00   1.00   10.00    --  -42.70 -57.00 -30.00   96
  4  ω     39.00  65.00   1.00   10.00    --   42.70-125.00-180.00   26
  5  ω     29.00 133.00   1.00   10.00    --  102.88 -77.00-120.00  104
  6  ω     82.00 108.00   1.00   10.00    --  102.88 -94.00   0.00   26
  7  ω     89.00 114.00   1.00   10.00    --  102.88-125.00   0.00   25
  8  ω     94.00 125.00   1.00   10.00    --  102.88 -77.00 120.00   31
  9  ω     73.00 109.00   1.00   10.00    --  102.88 -94.00 120.00   36
 10  ω     37.00  63.00   1.00   10.00    --  102.88-125.00   0.00   26
 11  ω     35.00  68.00   1.00   10.00    --  102.88 -77.00 120.00   33
 12  ω     22.00  59.00   1.00   10.00    --  102.88 -94.00 120.00   37
 13  ω     34.00  59.00   1.00   10.00    --  102.88 -45.00 -60.00   25
 14  ω     71.00 127.00   1.00   10.00    --  102.88 -45.00 -60.00   56
 15  ω     81.00 172.00   1.00   10.00    --  102.88  30.00-120.00   91
 16  ω    105.00 154.00   1.00   10.00    --  102.88 125.00 -60.00   49
 17  ω    146.00 172.00   1.00   10.00    --  102.88 125.00-180.00   26
 18  ω     79.00 173.00   1.00   10.00    --  102.88  45.00 -60.00   94
 19  ω     88.00 133.00   1.00   10.00    --  102.88  30.00  30.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0543962000
_diffrn_orient_matrix_UB_12      -0.1386849000
_diffrn_orient_matrix_UB_13      0.0510866000
_diffrn_orient_matrix_UB_21      -0.0937020000
_diffrn_orient_matrix_UB_22      0.1043105000
_diffrn_orient_matrix_UB_23      0.0670030000
_diffrn_orient_matrix_UB_31      -0.1591143000
_diffrn_orient_matrix_UB_32      0.0072341000
_diffrn_orient_matrix_UB_33      -0.0385817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3184
_reflns_number_total             4486
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     65.72
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1327P)²+4.2069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O11-H11D
 0.84 with sigma of 0.01
 O11-H11C
 0.84 with sigma of 0.01
 O12-H12A
 0.84 with sigma of 0.01
 O12-H12B
 0.84 with sigma of 0.01
 O13-H13A
 0.84 with sigma of 0.01
 H13B-O13
 0.84 with sigma of 0.01
 H16A-O16
 0.84 with sigma of 0.01
 H14A-O14
 0.84 with sigma of 0.01
 O14-H14B
 0.84 with sigma of 0.01
 O16-H16B
 0.84 with sigma of 0.01
 H15A-O15
 0.84 with sigma of 0.01
 H15B-O15
 0.84 with sigma of 0.01
 C8-H8
 0.93 with sigma of 0.01
 H9-C9
 0.93 with sigma of 0.01
 H17-C17
 0.93 with sigma of 0.01
 H18-C18
 0.93 with sigma of 0.01
 H1A-C1
 0.97 with sigma of 0.01
 C1-H1B
 0.97 with sigma of 0.01
 H11A-C11
 0.97 with sigma of 0.01
 C11-H11A
 0.97 with sigma of 0.01
 C10-H10A
 0.97 with sigma of 0.01
 H10B-C10
 0.97 with sigma of 0.01
 C2-H2A
 0.97 with sigma of 0.01
 C2-H2B
 0.97 with sigma of 0.01
 H12B-H12A
 1.33 with sigma of 0.02
 H13B-H13A
 1.33 with sigma of 0.02
 H16A-H16B
 1.33 with sigma of 0.02
 H15A-H15B
 1.33 with sigma of 0.02
 H1B-H1A
 1.33 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 1.500000 0.000000 0.500000 0.0148(4) Uani 1 2 d S T P . .
O11 O 1.2596(6) -0.0575(5) 0.5237(3) 0.0219(10) Uani 1 1 d D . . . .
O12 O 1.5968(6) -0.2062(5) 0.5408(3) 0.0235(11) Uani 1 1 d D . . . .
O13 O 1.4783(6) 0.0693(5) 0.6185(3) 0.0207(10) Uani 1 1 d D . . . .
Co2 Co 1.000000 0.500000 0.500000 0.0142(4) Uani 1 2 d S T P . .
O14 O 0.7822(6) 0.3993(5) 0.5170(3) 0.0202(10) Uani 1 1 d D . . . .
O15 O 1.1059(6) 0.3154(5) 0.5629(3) 0.0177(10) Uani 1 1 d D . . . .
O16 O 0.9253(6) 0.6090(5) 0.6075(3) 0.0208(10) Uani 1 1 d D . . . .
S13 S 0.89663(19) -0.00783(16) 0.67616(9) 0.0158(4) Uani 1 1 d . . . . .
O6 O 1.0264(6) -0.1336(5) 0.6563(3) 0.0206(10) Uani 1 1 d . . . . .
O7 O 0.7334(6) -0.0554(5) 0.7083(3) 0.0207(10) Uani 1 1 d . . . . .
O8 O 0.8925(6) 0.1013(5) 0.6090(3) 0.0205(10) Uani 1 1 d . . . . .
O9 O 0.8505(6) 0.0914(5) 0.9373(3) 0.0237(11) Uani 1 1 d . . . . .
O10 O 0.9053(6) 0.4929(5) 0.7635(3) 0.0228(10) Uani 1 1 d . . . . .
N2 N 0.8745(7) 0.2924(6) 0.8511(3) 0.0169(11) Uani 1 1 d . . . . .
C10 C 0.9599(8) 0.0894(7) 0.7529(4) 0.0172(13) Uani 1 1 d D . . . .
C11 C 0.8182(8) 0.2052(8) 0.7903(4) 0.0191(14) Uani 1 1 d D . . . .
C12 C 0.8855(8) 0.2211(7) 0.9257(4) 0.0178(13) Uani 1 1 d . . . . .
C13 C 0.9396(8) 0.3075(7) 0.9876(4) 0.0170(13) Uani 1 1 d . . . . .
C14 C 0.9745(8) 0.4589(7) 0.9696(4) 0.0166(13) Uani 1 1 d . . . . .
C15 C 0.9594(8) 0.5286(7) 0.8950(4) 0.0155(13) Uani 1 1 d . . . . .
C16 C 0.9106(8) 0.4403(7) 0.8312(4) 0.0170(13) Uani 1 1 d . . . . .
C17 C 0.9910(8) 0.6773(7) 0.8793(4) 0.0196(14) Uani 1 1 d D . . . .
C18 C 1.0402(8) 0.7597(7) 0.9397(4) 0.0189(13) Uani 1 1 d D . . . .
S29 S 0.41238(19) 0.46797(17) 0.67351(9) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.2880(6) 0.3585(5) 0.6827(3) 0.0267(11) Uani 1 1 d . . . . .
O2 O 0.3943(6) 0.5762(5) 0.6067(3) 0.0208(10) Uani 1 1 d . . . . .
O3 O 0.5815(6) 0.3964(5) 0.6684(3) 0.0246(11) Uani 1 1 d . . . . .
O4 O 0.5875(6) 0.5644(5) 0.9052(3) 0.0236(11) Uani 1 1 d . . . . .
O5 O 0.3322(6) 0.9591(5) 0.7806(3) 0.0261(11) Uani 1 1 d . . . . .
N1 N 0.4830(7) 0.7675(6) 0.8379(3) 0.0194(12) Uani 1 1 d . . . . .
C1 C 0.3690(8) 0.5750(7) 0.7622(4) 0.0194(14) Uani 1 1 d D . . . .
C2 C 0.5061(8) 0.6791(8) 0.7636(4) 0.0183(13) Uani 1 1 d D . . . .
C3 C 0.5404(7) 0.6992(7) 0.9054(4) 0.0177(13) Uani 1 1 d . . . . .
C4 C 0.5458(8) 0.7978(7) 0.9737(4) 0.0187(13) Uani 1 1 d . . . . .
C5 C 0.4942(7) 0.9524(7) 0.9679(4) 0.0160(13) Uani 1 1 d . . . . .
C6 C 0.4248(8) 1.0156(7) 0.9016(4) 0.0182(13) Uani 1 1 d . . . . .
C7 C 0.4072(8) 0.9160(7) 0.8348(4) 0.0195(14) Uani 1 1 d . . . . .
C8 C 0.3740(8) 1.1665(8) 0.8972(4) 0.0193(14) Uani 1 1 d D . . . .
C9 C 0.3899(8) 1.2617(8) 0.9601(4) 0.0228(15) Uani 1 1 d D . . . .
H11C H 1.211(9) -0.078(9) 0.570(2) 0.03(2) Uiso 1 1 d D . . . .
H11D H 1.196(9) -0.072(10) 0.491(4) 0.03(2) Uiso 1 1 d D . . . .
H12A H 1.693(3) -0.243(7) 0.522(4) 0.02(2) Uiso 1 1 d D . . . .
H12B H 1.548(8) -0.280(5) 0.562(5) 0.06(3) Uiso 1 1 d D . . . .
H13A H 1.552(16) 0.044(13) 0.647(8) 0.20(9) Uiso 1 1 d D . . . .
H13B H 1.442(13) 0.158(5) 0.631(6) 0.07(4) Uiso 1 1 d D . . . .
H14A H 0.703(6) 0.406(9) 0.491(4) 0.019(19) Uiso 1 1 d D . . . .
H14B H 0.733(9) 0.387(9) 0.5644(18) 0.02(2) Uiso 1 1 d D . . . .
H16A H 0.899(14) 0.569(9) 0.653(2) 0.07(4) Uiso 1 1 d D . . . .
H15A H 1.151(15) 0.337(13) 0.601(4) 0.10(5) Uiso 1 1 d D . . . .
H16B H 0.961(10) 0.690(5) 0.617(4) 0.03(2) Uiso 1 1 d D . . . .
H15B H 1.061(15) 0.237(9) 0.578(6) 0.10(5) Uiso 1 1 d D . . . .
H8 H 0.330(9) 1.202(8) 0.851(3) 0.02(2) Uiso 1 1 d D . . . .
H9 H 0.359(9) 1.365(2) 0.955(5) 0.03(2) Uiso 1 1 d D . . . .
H17 H 0.982(10) 0.717(8) 0.828(2) 0.03(2) Uiso 1 1 d D . . . .
H18 H 1.057(8) 0.861(2) 0.931(4) 0.008(16) Uiso 1 1 d D . . . .
H1A H 0.258(3) 0.627(6) 0.772(3) 0.014(17) Uiso 1 1 d D . . . .
H1B H 0.340(7) 0.516(7) 0.811(3) 0.03(2) Uiso 1 1 d D . . . .
H2A H 0.619(4) 0.630(8) 0.761(4) 0.03(2) Uiso 1 1 d D . . . .
H2B H 0.504(10) 0.746(7) 0.717(3) 0.03(2) Uiso 1 1 d D . . . .
H11A H 0.722(5) 0.154(6) 0.814(3) 0.009(16) Uiso 1 1 d D . . . .
H10A H 1.060(5) 0.130(7) 0.725(3) 0.014(17) Uiso 1 1 d D . . . .
H11B H 0.784(10) 0.275(10) 0.754(5) 0.03(2) Uiso 1 1 d . . . . .
H10B H 0.997(10) 0.028(8) 0.797(4) 0.04(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O11 2.051(5) . ?
Co1 O11 2.051(5) 2_856 ?
Co1 O12 2.062(4) . ?
Co1 O12 2.062(4) 2_856 ?
Co1 O13 2.089(5) 2_856 ?
Co1 O13 2.089(5) . ?
Co2 O14 2.049(5) 2_766 ?
Co2 O14 2.049(5) . ?
Co2 O15 2.108(4) 2_766 ?
Co2 O15 2.108(4) . ?
Co2 O16 2.062(5) . ?
Co2 O16 2.062(5) 2_766 ?
S13 O6 1.467(5) . ?
S13 O7 1.452(5) . ?
S13 O8 1.466(5) . ?
S13 C10 1.761(7) . ?
O9 C12 1.221(8) . ?
O10 C16 1.224(8) . ?
N2 C11 1.472(8) . ?
N2 C12 1.398(8) . ?
N2 C16 1.398(8) . ?
C10 C11 1.536(8) . ?
C12 C13 1.474(9) . ?
C13 C14 1.421(9) . ?
C13 C18 1.369(9) 2_767 ?
C14 C14 1.426(13) 2_767 ?
C14 C15 1.399(9) . ?
C15 C16 1.488(8) . ?
C15 C17 1.385(9) . ?
C17 C18 1.415(9) . ?
S29 O1 1.467(5) . ?
S29 O2 1.470(4) . ?
S29 O3 1.448(5) . ?
S29 C1 1.773(7) . ?
O4 C3 1.223(8) . ?
O5 C7 1.211(8) . ?
N1 C2 1.483(8) . ?
N1 C3 1.396(8) . ?
N1 C7 1.404(8) . ?
C1 C2 1.531(9) . ?
C3 C4 1.486(9) . ?
C4 C5 1.404(9) . ?
C4 C9 1.375(9) 2_677 ?
C5 C5 1.423(12) 2_677 ?
C5 C6 1.408(9) . ?
C6 C7 1.497(9) . ?
C6 C8 1.368(9) . ?
C8 C9 1.416(9) . ?

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
O11 Co1 O11 180.0 . 2_856 ?
O11 Co1 O12 92.78(19) . . ?
O11 Co1 O12 87.22(19) . 2_856 ?
O11 Co1 O12 87.22(19) 2_856 . ?
O11 Co1 O12 92.78(19) 2_856 2_856 ?
O11 Co1 O13 90.2(2) 2_856 . ?
O11 Co1 O13 89.8(2) 2_856 2_856 ?
O11 Co1 O13 90.2(2) . 2_856 ?
O11 Co1 O13 89.8(2) . . ?
O12 Co1 O12 180.0 2_856 . ?
O12 Co1 O13 93.89(19) . 2_856 ?
O12 Co1 O13 86.11(19) 2_856 2_856 ?
O12 Co1 O13 86.11(19) . . ?
O12 Co1 O13 93.89(19) 2_856 . ?
O13 Co1 O13 180.0 . 2_856 ?
O14 Co2 O14 180.0 2_766 . ?
O14 Co2 O15 88.05(18) 2_766 2_766 ?
O14 Co2 O15 88.05(18) . . ?
O14 Co2 O15 91.95(18) . 2_766 ?
O14 Co2 O15 91.95(18) 2_766 . ?
O14 Co2 O16 90.3(2) . . ?
O14 Co2 O16 89.7(2) 2_766 . ?
O14 Co2 O16 89.7(2) . 2_766 ?
O14 Co2 O16 90.3(2) 2_766 2_766 ?
O15 Co2 O15 180.0 2_766 . ?
O16 Co2 O15 89.17(19) . . ?
O16 Co2 O15 90.83(19) . 2_766 ?
O16 Co2 O15 90.83(19) 2_766 . ?
O16 Co2 O15 89.17(19) 2_766 2_766 ?
O16 Co2 O16 180.0 . 2_766 ?
O6 S13 C10 105.6(3) . . ?
O7 S13 O6 113.6(3) . . ?
O7 S13 O8 112.9(3) . . ?
O7 S13 C10 106.9(3) . . ?
O8 S13 O6 111.7(3) . . ?
O8 S13 C10 105.3(3) . . ?
C12 N2 C11 117.0(5) . . ?
C16 N2 C11 118.4(5) . . ?
C16 N2 C12 124.6(5) . . ?
C11 C10 S13 110.5(4) . . ?
N2 C11 C10 110.4(5) . . ?
O9 C12 N2 119.7(6) . . ?
O9 C12 C13 122.5(6) . . ?
N2 C12 C13 117.8(5) . . ?
C14 C13 C12 118.9(5) . . ?
C18 C13 C12 120.0(6) 2_767 . ?
C18 C13 C14 121.1(6) 2_767 . ?
C13 C14 C14 118.1(7) . 2_767 ?
C15 C14 C13 122.2(6) . . ?
C15 C14 C14 119.7(7) . 2_767 ?
C14 C15 C16 119.1(6) . . ?
C17 C15 C14 121.2(6) . . ?
C17 C15 C16 119.6(6) . . ?
O10 C16 N2 120.8(6) . . ?
O10 C16 C15 121.8(6) . . ?
N2 C16 C15 117.4(5) . . ?
C15 C17 C18 119.3(6) . . ?
C13 C18 C17 120.6(6) 2_767 . ?
O1 S29 O2 112.3(3) . . ?
O1 S29 C1 106.1(3) . . ?
O2 S29 C1 106.0(3) . . ?
O3 S29 O1 112.5(3) . . ?
O3 S29 O2 112.2(3) . . ?
O3 S29 C1 107.1(3) . . ?
C3 N1 C2 118.2(5) . . ?
C3 N1 C7 124.5(6) . . ?
C7 N1 C2 117.3(5) . . ?
C2 C1 S29 110.2(5) . . ?
N1 C2 C1 113.5(5) . . ?
O4 C3 N1 119.5(6) . . ?
O4 C3 C4 123.3(6) . . ?
N1 C3 C4 117.2(6) . . ?
C5 C4 C3 119.6(6) . . ?
C9 C4 C3 119.7(6) 2_677 . ?
C9 C4 C5 120.6(6) 2_677 . ?
C4 C5 C5 119.4(7) . 2_677 ?
C4 C5 C6 121.8(6) . . ?
C6 C5 C5 118.8(7) . 2_677 ?
C5 C6 C7 119.3(6) . . ?
C8 C6 C5 121.0(6) . . ?
C8 C6 C7 119.7(6) . . ?
O5 C7 N1 120.9(6) . . ?
O5 C7 C6 122.7(6) . . ?
N1 C7 C6 116.4(5) . . ?
C6 C8 C9 120.2(6) . . ?
C4 C9 C8 120.0(6) 2_677 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.004
_oxdiff_exptl_absorpt_empirical_full_min 0.268
