# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_aaaa
_database_code_depnum_ccdc_archive 'CCDC 1854581'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-11-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-07
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C58 H40 Cr2 N4 O14 S2)'
_chemical_formula_sum            'C29 H20 Cr N2 O7 S'
_chemical_formula_weight         592.53
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   8.3302(9)
_cell_length_b                   23.634(3)
_cell_length_c                   12.8113(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2522.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.92
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1605
_reflns_number_total             2266
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+1.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1370
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.01459(8) 0.2500 0.38643(5) 0.0526(3) Uani 1 2 d S . .
S1 S 0.00365(19) 0.30895(7) 0.91087(10) 0.0479(4) Uani 0.50 1 d P . .
O1 O -0.0781(6) 0.3609(2) 0.8918(3) 0.0715(14) Uani 0.50 1 d P . .
O2 O 0.1660(5) 0.31641(19) 0.9505(3) 0.0608(12) Uani 0.50 1 d P . .
O3 O -0.0848(5) 0.26880(18) 0.9757(3) 0.0653(18) Uani 0.50 1 d P . .
O4 O 0.2482(3) 0.2500 0.3564(2) 0.0610(9) Uani 1 2 d S . .
H4A H 0.2681 0.2304 0.3017 0.091 Uiso 0.50 1 d PR . .
H4B H 0.2990 0.2318 0.4043 0.091 Uiso 0.50 1 d PR . .
O5 O -0.2205(4) 0.2500 0.4154(3) 0.0897(13) Uani 1 2 d S . .
O6 O -0.0206(3) 0.31024(13) 0.28913(17) 0.0775(8) Uani 1 1 d . . .
N1 N 0.0508(3) 0.30527(12) 0.50134(17) 0.0497(7) Uani 1 1 d . . .
C1 C -0.309(2) 0.3035(6) 0.4203(9) 0.181(7) Uani 0.50 1 d P . .
H1A H -0.4122 0.3002 0.3856 0.217 Uiso 0.50 1 calc PR . .
H1B H -0.2485 0.3337 0.3875 0.217 Uiso 0.50 1 calc PR . .
C2 C 0.0284(4) 0.27896(15) 0.7889(2) 0.0557(8) Uani 1 1 d . . .
C3 C 0.0367(4) 0.30823(15) 0.6957(2) 0.0600(9) Uani 1 1 d . . .
H3 H 0.0349 0.3476 0.6961 0.072 Uiso 1 1 calc R . .
C4 C 0.0478(4) 0.27957(14) 0.6017(2) 0.0484(7) Uani 1 1 d . . .
C5 C 0.0812(4) 0.35874(15) 0.4890(2) 0.0565(8) Uani 1 1 d . . .
H5 H 0.1086 0.3793 0.5483 0.068 Uiso 1 1 calc R . .
C6 C 0.0760(4) 0.38877(16) 0.3921(2) 0.0599(9) Uani 1 1 d . . .
C7 C 0.1217(4) 0.44784(17) 0.3910(3) 0.0664(10) Uani 1 1 d . . .
C8 C 0.1961(5) 0.47603(17) 0.4748(3) 0.0770(11) Uani 1 1 d . . .
H8 H 0.2182 0.4560 0.5357 0.092 Uiso 1 1 calc R . .
C9 C 0.2366(5) 0.53196(18) 0.4692(4) 0.0893(13) Uani 1 1 d . . .
H9 H 0.2840 0.5493 0.5266 0.107 Uiso 1 1 calc R . .
C10 C 0.2086(6) 0.5634(2) 0.3795(4) 0.0970(15) Uani 1 1 d . . .
H10 H 0.2375 0.6013 0.3760 0.116 Uiso 1 1 calc R . .
C11 C 0.1373(6) 0.5371(2) 0.2965(4) 0.0935(15) Uani 1 1 d . . .
H11 H 0.1180 0.5580 0.2362 0.112 Uiso 1 1 calc R . .
C12 C 0.0925(5) 0.48033(19) 0.2986(3) 0.0760(12) Uani 1 1 d . . .
C13 C 0.0215(6) 0.4535(2) 0.2121(3) 0.0929(15) Uani 1 1 d . . .
H13 H -0.0024 0.4751 0.1534 0.111 Uiso 1 1 calc R . .
C14 C -0.0129(5) 0.3982(2) 0.2107(3) 0.0915(14) Uani 1 1 d . . .
H14 H -0.0557 0.3822 0.1505 0.110 Uiso 1 1 calc R . .
C15 C 0.0149(4) 0.3633(2) 0.2997(3) 0.0687(11) 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
Cr1 O4 1.983(3) . ?
Cr1 O5 1.994(4) . ?
Cr1 O6 1.915(3) 8_565 ?
Cr1 O6 1.915(3) . ?
Cr1 N1 1.991(3) . ?
Cr1 N1 1.991(3) 8_565 ?
S1 O1 1.425(5) . ?
S1 O2 1.455(5) . ?
S1 O3 1.461(4) . ?
S1 O3 2.147(5) 8_565 ?
S1 C2 1.728(3) . ?
O2 C1 1.696(12) 6_657 ?
O3 S1 2.147(5) 8_565 ?
O3 O3 0.889(9) 8_565 ?
O5 C1 1.466(18) 8_565 ?
O5 C1 1.466(18) . ?
O6 C15 1.296(5) . ?
N1 C4 1.422(4) . ?
N1 C5 1.299(4) . ?
C1 O2 1.696(12) 6_557 ?
C2 C2 1.369(7) 8_565 ?
C2 C3 1.382(4) . ?
C3 C4 1.384(4) . ?
C4 C4 1.398(7) 8_565 ?
C5 C6 1.431(4) . ?
C6 C7 1.447(5) . ?
C6 C15 1.422(5) . ?
C7 C8 1.407(5) . ?
C7 C12 1.431(5) . ?
C8 C9 1.366(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.367(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.407(6) . ?
C13 C14 1.339(6) . ?
C14 C15 1.425(5) . ?

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
O4 Cr1 O5 179.57(15) . . ?
O4 Cr1 N1 89.69(10) . 8_565 ?
O4 Cr1 N1 89.69(10) . . ?
O6 Cr1 O4 91.38(10) 8_565 . ?
O6 Cr1 O4 91.38(10) . . ?
O6 Cr1 O5 88.34(12) . . ?
O6 Cr1 O5 88.34(12) 8_565 . ?
O6 Cr1 O6 96.06(17) 8_565 . ?
O6 Cr1 N1 172.87(11) . 8_565 ?
O6 Cr1 N1 90.96(11) 8_565 8_565 ?
O6 Cr1 N1 172.87(11) 8_565 . ?
O6 Cr1 N1 90.96(11) . . ?
N1 Cr1 O5 90.63(12) . . ?
N1 Cr1 O5 90.63(12) 8_565 . ?
N1 Cr1 N1 81.99(15) . 8_565 ?
O1 S1 O2 113.5(3) . . ?
O1 S1 O3 114.6(3) . . ?
O1 S1 O3 129.8(3) . 8_565 ?
O1 S1 C2 104.8(2) . . ?
O2 S1 O3 110.4(3) . . ?
O2 S1 O3 106.7(2) . 8_565 ?
O2 S1 C2 104.7(2) . . ?
O3 S1 O3 18.34(19) . 8_565 ?
O3 S1 C2 107.9(2) . . ?
C2 S1 O3 92.27(17) . 8_565 ?
S1 O2 C1 115.6(7) . 6_657 ?
S1 O3 S1 99.4(2) . 8_565 ?
O3 O3 S1 130.52(17) 8_565 . ?
O3 O3 S1 31.14(11) 8_565 8_565 ?
C1 O5 Cr1 120.2(6) 8_565 . ?
C1 O5 Cr1 120.2(6) . . ?
C1 O5 C1 119.3(13) 8_565 . ?
C15 O6 Cr1 128.1(2) . . ?
C4 N1 Cr1 112.7(2) . . ?
C5 N1 Cr1 125.3(2) . . ?
C5 N1 C4 121.9(3) . . ?
O5 C1 O2 104.9(9) . 6_557 ?
C2 C2 S1 114.22(13) 8_565 . ?
C2 C2 C3 120.0(2) 8_565 . ?
C3 C2 S1 125.6(3) . . ?
C2 C3 C4 120.7(3) . . ?
C3 C4 N1 125.3(3) . . ?
C3 C4 C4 119.3(2) . 8_565 ?
C4 C4 N1 115.28(17) 8_565 . ?
N1 C5 C6 125.6(3) . . ?
C5 C6 C7 118.6(3) . . ?
C15 C6 C5 121.6(4) . . ?
C15 C6 C7 119.6(3) . . ?
C8 C7 C6 124.4(3) . . ?
C8 C7 C12 116.8(4) . . ?
C12 C7 C6 118.7(4) . . ?
C9 C8 C7 121.8(4) . . ?
C8 C9 C10 121.3(5) . . ?
C11 C10 C9 118.4(5) . . ?
C10 C11 C12 122.5(4) . . ?
C11 C12 C7 119.2(5) . . ?
C11 C12 C13 122.0(4) . . ?
C13 C12 C7 118.8(4) . . ?
C14 C13 C12 122.7(4) . . ?
C13 C14 C15 121.3(4) . . ?
O6 C15 C6 125.3(3) . . ?
O6 C15 C14 116.1(4) . . ?
C6 C15 C14 118.6(4) . . ?

