# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_fepy2th2_rt_slm
_audit_creation_date             2013-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H6 Fe N4 S2'
_chemical_formula_sum            'C8 H6 Fe N4 S2'
_chemical_formula_weight         278.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe S2 C8 N4 H6'
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'
S S 0.3331 0.5567 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.90952(17)
_cell_length_b                   16.0335(4)
_cell_length_c                   15.9946(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2028.39(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.0340
_cell_measurement_theta_min      5.5000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2847
_exptl_crystal_size_mid          0.1988
_exptl_crystal_size_min          0.0855
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.234
_diffrn_reflns_theta_min         5.518
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00   76.00   1.0000    1.5900
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   77.00   1.0000    1.5900
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   83.00  126.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   73.00   98.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00  117.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   90.00  120.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  120.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   79.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   96.00  122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   56.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega  102.00  170.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 19 omega   45.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega  -25.00   44.00   1.0000    1.5900
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
 22 omega  -22.00   69.00   1.0000    1.5900
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 23 omega -124.00  -33.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 24 omega -124.00  -33.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 25 omega -113.00  -18.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 26 omega -126.00  -23.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 27 omega -126.00  -23.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
 28 omega   73.00  127.00   1.0000    6.3500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 29 omega   36.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 30 omega   36.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -120.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0414989000
_diffrn_orient_matrix_UB_12      0.0369203000
_diffrn_orient_matrix_UB_13      0.0865528000
_diffrn_orient_matrix_UB_21      -0.1546909000
_diffrn_orient_matrix_UB_22      0.0580542000
_diffrn_orient_matrix_UB_23      -0.0067234000
_diffrn_orient_matrix_UB_31      -0.1107650000
_diffrn_orient_matrix_UB_32      -0.0670807000
_diffrn_orient_matrix_UB_33      0.0417543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1699
_reflns_number_total             1928
_reflns_odcompleteness_completeness 93.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.051
_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)+(0.0782P)²+0.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6(0.043) H11(0.048) H1(0.041) H4(0.05) H5(0.047) H7(0.043)
 Fixed X: H6(0.0306) H11(-0.1438) H1(-0.3287) H4(-0.6335) H5(-0.5123) H7(-
 0.4559)
 Fixed Y: H6(0.3136) H11(0.2176) H1(0.142) H4(0.5559) H5(0.458) H7(0.6265)
 Fixed Z: H6(0.7022) H11(0.7696) H1(0.6889) H4(0.3768) H5(0.2897) H7(0.4692)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.03875(6) 0.37851(3) 0.49403(3) 0.02275(18) Uani 1 1 d . . . . .
S2 S 0.03158(9) 0.49457(4) 0.39254(5) 0.0271(2) Uani 1 1 d . . . . .
S3 S -0.22809(10) 0.30101(5) 0.45009(5) 0.0320(2) Uani 1 1 d . . . . .
C3 C -0.1996(4) 0.26394(17) 0.54901(17) 0.0218(6) Uani 1 1 d . . . . .
N4 N -0.0751(3) 0.30336(15) 0.59208(16) 0.0258(5) Uani 1 1 d . . . . .
C6 C -0.0533(4) 0.2860(2) 0.6723(2) 0.0356(8) Uani 1 1 d . . . . .
H6 H 0.0306 0.3136 0.7022 0.043 Uiso 1 1 calc R U . . .
C11 C -0.1533(5) 0.2273(2) 0.7125(2) 0.0398(8) Uani 1 1 d . . . . .
H11 H -0.1438 0.2176 0.7696 0.048 Uiso 1 1 calc R U . . .
N2 N -0.2927(3) 0.20097(15) 0.58260(15) 0.0251(6) Uani 1 1 d . . . . .
C1 C -0.2665(4) 0.1846(2) 0.66415(19) 0.0344(8) Uani 1 1 d . . . . .
H1 H -0.3287 0.1420 0.6889 0.041 Uiso 1 1 calc R U . . .
C2 C -0.1865(4) 0.51157(18) 0.38349(17) 0.0231(6) Uani 1 1 d . . . . .
N3 N -0.2795(4) 0.46923(18) 0.32838(16) 0.0347(6) Uani 1 1 d . . . . .
N1 N -0.2472(3) 0.57140(15) 0.43535(15) 0.0257(5) Uani 1 1 d . . . . .
C4 C -0.5181(4) 0.5451(3) 0.3786(2) 0.0420(9) Uani 1 1 d . . . . .
H4 H -0.6335 0.5559 0.3768 0.050 Uiso 1 1 calc R U . . .
C5 C -0.4438(5) 0.4867(2) 0.3273(2) 0.0394(8) Uani 1 1 d . . . . .
H5 H -0.5123 0.4580 0.2897 0.047 Uiso 1 1 calc R U . . .
C7 C -0.4110(4) 0.5867(2) 0.4332(2) 0.0362(8) Uani 1 1 d . . . . .
H7 H -0.4559 0.6265 0.4692 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S2 2.4702(9) . ?
Fe1 S3 2.5480(9) . ?
Fe1 N4 2.173(3) . ?
Fe1 N2 2.214(2) 3_556 ?
Fe1 N1 2.154(2) 5_566 ?
S2 C2 1.753(3) . ?
S3 C3 1.705(3) . ?
C3 N4 1.358(4) . ?
C3 N2 1.360(4) . ?
N4 C6 1.324(4) . ?
C6 C11 1.387(5) . ?
C11 C1 1.367(5) . ?
N2 Fe1 2.214(2) 3_456 ?
N2 C1 1.346(4) . ?
C2 N3 1.334(4) . ?
C2 N1 1.356(4) . ?
N3 C5 1.330(5) . ?
N1 Fe1 2.154(2) 5_566 ?
N1 C7 1.319(4) . ?
C4 C5 1.376(6) . ?
C4 C7 1.388(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
S2 Fe1 S3 99.62(3) . . ?
N4 Fe1 S2 151.94(7) . . ?
N4 Fe1 S3 65.50(7) . . ?
N4 Fe1 N2 109.27(10) . 3_556 ?
N2 Fe1 S2 94.79(7) 3_556 . ?
N2 Fe1 S3 93.75(7) 3_556 . ?
N1 Fe1 S2 94.66(7) 5_566 . ?
N1 Fe1 S3 163.85(7) 5_566 . ?
N1 Fe1 N4 98.37(10) 5_566 . ?
N1 Fe1 N2 92.52(9) 5_566 3_556 ?
C2 S2 Fe1 101.19(10) . . ?
C3 S3 Fe1 78.73(10) . . ?
N4 C3 S3 113.8(2) . . ?
N4 C3 N2 122.5(3) . . ?
N2 C3 S3 123.6(2) . . ?
C3 N4 Fe1 101.10(18) . . ?
C6 N4 Fe1 139.6(2) . . ?
C6 N4 C3 119.2(3) . . ?
N4 C6 C11 121.1(3) . . ?
C1 C11 C6 116.8(3) . . ?
C3 N2 Fe1 122.30(19) . 3_456 ?
C1 N2 Fe1 121.1(2) . 3_456 ?
C1 N2 C3 116.4(3) . . ?
N2 C1 C11 123.4(3) . . ?
N3 C2 S2 121.2(2) . . ?
N3 C2 N1 124.7(3) . . ?
N1 C2 S2 114.1(2) . . ?
C5 N3 C2 116.1(3) . . ?
C2 N1 Fe1 108.28(19) . 5_566 ?
C7 N1 Fe1 134.1(2) . 5_566 ?
C7 N1 C2 117.6(3) . . ?
C5 C4 C7 116.2(3) . . ?
N3 C5 C4 123.5(3) . . ?
N1 C7 C4 121.8(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 -10 0.0170 -0.0000 -1.0000 -10.0000 -0.9024 0.0092 -0.3505
3 7 -5 0.1021 3.0000 7.0000 -5.0000 -0.0498 -0.0241 -1.0106
-3 -8 -2 0.0728 -3.0000 -8.0000 -2.0000 -0.5930 0.0131 0.7854
-3 8 0 0.0754 -3.0000 8.0000 0.0000 0.1709 0.9285 -0.2044
3 -8 0 0.1234 3.0000 -8.0000 -0.0000 -0.1709 -0.9285 0.2044
3 8 2 0.1478 3.0000 8.0000 2.0000 0.5930 -0.0131 -0.7854
-3 -7 5 0.1021 -3.0000 -7.0000 5.0000 0.0498 0.0241 1.0106
0 1 10 0.0685 0.0000 1.0000 10.0000 0.9024 -0.0092 0.3505

_database_code_depnum_ccdc_archive 'CCDC 983822'
