# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_100323cm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H16 Cl2 N2 O S2'
_chemical_formula_weight         471.40

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   7.366(4)
_cell_length_b                   8.121(4)
_cell_length_c                   36.109(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2160.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6336
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9666
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4173
_reflns_number_gt                3693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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     
'calc w=1/[σ²(Fo²)+(0.0478P)²+3.0072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(14)
_refine_ls_number_reflns         4173
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5417(6) 0.9714(6) 0.03903(16) 0.0393(11) Uani 1 1 d . . .
C2 C 0.5927(6) 1.1353(6) 0.04150(16) 0.0431(11) Uani 1 1 d . . .
C3 C 0.5893(8) 1.2380(7) 0.00938(18) 0.0504(13) Uani 1 1 d . . .
H3 H 0.6202 1.3486 0.0115 0.060 Uiso 1 1 calc R . .
C4 C 0.5414(8) 1.1761(7) -0.02403(18) 0.0541(14) Uani 1 1 d . . .
H4 H 0.5339 1.2464 -0.0443 0.065 Uiso 1 1 calc R . .
C5 C 0.5024(6) 1.0059(6) -0.02881(16) 0.0412(12) Uani 1 1 d . . .
C6 C 0.5091(6) 0.9020(6) 0.00312(14) 0.0386(10) Uani 1 1 d . . .
C7 C 0.4945(7) 0.7303(7) -0.00371(17) 0.0475(12) Uani 1 1 d . . .
H7 H 0.5041 0.6575 0.0161 0.057 Uiso 1 1 calc R . .
C8 C 0.4664(7) 0.6679(7) -0.03906(17) 0.0521(14) Uani 1 1 d . . .
H8 H 0.4619 0.5546 -0.0427 0.063 Uiso 1 1 calc R . .
C9 C 0.4447(8) 0.7747(8) -0.06953(17) 0.0588(16) Uani 1 1 d . . .
H9 H 0.4186 0.7326 -0.0929 0.071 Uiso 1 1 calc R . .
C10 C 0.4623(7) 0.9402(8) -0.06439(17) 0.0530(14) Uani 1 1 d . . .
H10 H 0.4479 1.0110 -0.0844 0.064 Uiso 1 1 calc R . .
C11 C 0.5206(6) 0.8790(6) 0.07390(14) 0.0385(10) Uani 1 1 d . . .
C12 C 0.5387(7) 0.8108(6) 0.13235(15) 0.0409(11) Uani 1 1 d . . .
C13 C 0.4218(6) 0.7003(6) 0.11642(15) 0.0394(10) Uani 1 1 d . . .
C14 C 0.3129(6) 0.5629(6) 0.13120(14) 0.0392(11) Uani 1 1 d . . .
C15 C 0.3121(7) 0.4040(6) 0.11424(15) 0.0444(11) Uani 1 1 d . . .
H15 H 0.3819 0.3750 0.0938 0.053 Uiso 1 1 calc R . .
C16 C 0.1970(7) 0.3019(6) 0.13173(17) 0.0483(13) Uani 1 1 d . . .
C17 C 0.1972(7) 0.5765(6) 0.16054(14) 0.0421(11) Uani 1 1 d . . .
C18 C 0.1560(10) 0.7215(7) 0.1847(2) 0.0624(16) Uani 1 1 d . . .
H18A H 0.2447 0.8061 0.1806 0.094 Uiso 1 1 calc R . .
H18B H 0.1595 0.6883 0.2103 0.094 Uiso 1 1 calc R . .
H18C H 0.0374 0.7631 0.1789 0.094 Uiso 1 1 calc R . .
C19 C 0.6076(6) 0.8122(6) 0.17100(16) 0.0421(11) Uani 1 1 d . . .
C20 C 0.6404(7) 0.6652(7) 0.19165(17) 0.0466(12) Uani 1 1 d . . .
H20 H 0.6191 0.5600 0.1824 0.056 Uiso 1 1 calc R . .
C21 C 0.7052(7) 0.6945(7) 0.22581(18) 0.0513(13) Uani 1 1 d . . .
C22 C 0.6485(7) 0.9516(7) 0.19100(17) 0.0491(12) Uani 1 1 d . . .
C23 C 0.6314(10) 1.1290(7) 0.18074(19) 0.0648(17) Uani 1 1 d . . .
H23A H 0.7413 1.1650 0.1690 0.097 Uiso 1 1 calc R . .
H23B H 0.6107 1.1932 0.2026 0.097 Uiso 1 1 calc R . .
H23C H 0.5313 1.1427 0.1640 0.097 Uiso 1 1 calc R . .
Cl1 Cl 0.1494(3) 0.09962(17) 0.12007(5) 0.0727(5) Uani 1 1 d . . .
Cl4 Cl 0.7736(3) 0.5503(2) 0.25808(5) 0.0789(5) Uani 1 1 d . . .
N1 N 0.6000(5) 0.9214(5) 0.10575(12) 0.0412(9) Uani 1 1 d . . .
N2 N 0.4119(6) 0.7461(5) 0.07947(12) 0.0422(9) Uani 1 1 d . . .
H2 H 0.3475 0.6981 0.0628 0.051 Uiso 1 1 calc R . .
O1 O 0.6468(6) 1.2065(4) 0.07363(12) 0.0551(10) Uani 1 1 d . . .
H1 H 0.6454 1.1379 0.0903 0.083 Uiso 1 1 calc R . .
S1 S 0.0852(2) 0.39225(18) 0.16836(4) 0.0527(4) Uani 1 1 d . . .
S2 S 0.7268(2) 0.9004(2) 0.23508(4) 0.0581(4) 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
C1 C2 1.385(7) . ?
C1 C6 1.434(7) . ?
C1 C11 1.474(7) . ?
C2 O1 1.356(7) . ?
C2 C3 1.429(7) . ?
C3 C4 1.354(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(8) . ?
C4 H4 0.9300 . ?
C5 C10 1.422(8) . ?
C5 C6 1.430(7) . ?
C6 C7 1.420(8) . ?
C7 C8 1.389(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N1 1.336(7) . ?
C11 N2 1.358(6) . ?
C12 C13 1.370(7) . ?
C12 N1 1.391(6) . ?
C12 C19 1.485(7) . ?
C13 N2 1.387(6) . ?
C13 C14 1.474(6) . ?
C14 C17 1.364(7) . ?
C14 C15 1.429(7) . ?
C15 C16 1.343(7) . ?
C15 H15 0.9300 . ?
C16 S1 1.722(6) . ?
C16 Cl1 1.732(5) . ?
C17 C18 1.497(8) . ?
C17 S1 1.732(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C22 1.376(7) . ?
C19 C20 1.428(7) . ?
C20 C21 1.344(8) . ?
C20 H20 0.9300 . ?
C21 S2 1.713(6) . ?
C21 Cl4 1.727(6) . ?
C22 C23 1.493(8) . ?
C22 S2 1.743(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N2 H2 0.8600 . ?
O1 H1 0.8200 . ?

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
C2 C1 C6 118.8(5) . . ?
C2 C1 C11 117.6(5) . . ?
C6 C1 C11 123.6(4) . . ?
O1 C2 C1 123.0(5) . . ?
O1 C2 C3 116.8(5) . . ?
C1 C2 C3 120.2(5) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C10 121.1(5) . . ?
C4 C5 C6 117.9(5) . . ?
C10 C5 C6 120.9(5) . . ?
C7 C6 C5 115.9(5) . . ?
C7 C6 C1 123.8(5) . . ?
C5 C6 C1 120.2(5) . . ?
C8 C7 C6 122.0(6) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C5 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
N1 C11 N2 109.6(5) . . ?
N1 C11 C1 123.9(4) . . ?
N2 C11 C1 126.4(5) . . ?
C13 C12 N1 109.7(5) . . ?
C13 C12 C19 127.9(5) . . ?
N1 C12 C19 122.2(4) . . ?
C12 C13 N2 105.1(4) . . ?
C12 C13 C14 133.3(5) . . ?
N2 C13 C14 121.5(4) . . ?
C17 C14 C15 113.8(4) . . ?
C17 C14 C13 124.0(4) . . ?
C15 C14 C13 122.1(5) . . ?
C16 C15 C14 111.0(5) . . ?
C16 C15 H15 124.5 . . ?
C14 C15 H15 124.5 . . ?
C15 C16 S1 113.6(4) . . ?
C15 C16 Cl1 126.8(5) . . ?
S1 C16 Cl1 119.6(3) . . ?
C14 C17 C18 130.1(5) . . ?
C14 C17 S1 110.7(4) . . ?
C18 C17 S1 119.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 112.1(5) . . ?
C22 C19 C12 125.1(5) . . ?
C20 C19 C12 122.8(5) . . ?
C21 C20 C19 113.0(5) . . ?
C21 C20 H20 123.5 . . ?
C19 C20 H20 123.5 . . ?
C20 C21 S2 112.7(4) . . ?
C20 C21 Cl4 127.1(5) . . ?
S2 C21 Cl4 120.2(4) . . ?
C19 C22 C23 130.2(5) . . ?
C19 C22 S2 110.8(4) . . ?
C23 C22 S2 119.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 N1 C12 106.6(4) . . ?
C11 N2 C13 108.9(4) . . ?
C11 N2 H2 125.5 . . ?
C13 N2 H2 125.5 . . ?
C2 O1 H1 109.5 . . ?
C16 S1 C17 90.9(3) . . ?
C21 S2 C22 91.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 -172.1(4) . . . . ?
C11 C1 C2 O1 9.1(7) . . . . ?
C6 C1 C2 C3 8.2(7) . . . . ?
C11 C1 C2 C3 -170.6(4) . . . . ?
O1 C2 C3 C4 178.3(5) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C2 C3 C4 C5 -3.4(9) . . . . ?
C3 C4 C5 C10 -176.4(5) . . . . ?
C3 C4 C5 C6 2.1(8) . . . . ?
C4 C5 C6 C7 -171.5(5) . . . . ?
C10 C5 C6 C7 7.0(7) . . . . ?
C4 C5 C6 C1 4.3(7) . . . . ?
C10 C5 C6 C1 -177.2(4) . . . . ?
C2 C1 C6 C7 166.0(5) . . . . ?
C11 C1 C6 C7 -15.3(7) . . . . ?
C2 C1 C6 C5 -9.4(6) . . . . ?
C11 C1 C6 C5 169.3(4) . . . . ?
C5 C6 C7 C8 -3.1(7) . . . . ?
C1 C6 C7 C8 -178.7(5) . . . . ?
C6 C7 C8 C9 -2.3(8) . . . . ?
C7 C8 C9 C10 3.9(9) . . . . ?
C8 C9 C10 C5 0.1(9) . . . . ?
C4 C5 C10 C9 172.7(5) . . . . ?
C6 C5 C10 C9 -5.7(8) . . . . ?
C2 C1 C11 N1 -22.4(7) . . . . ?
C6 C1 C11 N1 158.8(4) . . . . ?
C2 C1 C11 N2 153.5(5) . . . . ?
C6 C1 C11 N2 -25.2(7) . . . . ?
N1 C12 C13 N2 -0.3(5) . . . . ?
C19 C12 C13 N2 -175.6(5) . . . . ?
N1 C12 C13 C14 -177.3(5) . . . . ?
C19 C12 C13 C14 7.4(9) . . . . ?
C12 C13 C14 C17 52.1(8) . . . . ?
N2 C13 C14 C17 -124.5(5) . . . . ?
C12 C13 C14 C15 -131.7(6) . . . . ?
N2 C13 C14 C15 51.7(7) . . . . ?
C17 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 C15 C16 -177.3(5) . . . . ?
C14 C15 C16 S1 0.7(6) . . . . ?
C14 C15 C16 Cl1 178.6(4) . . . . ?
C15 C14 C17 C18 -178.5(6) . . . . ?
C13 C14 C17 C18 -2.0(9) . . . . ?
C15 C14 C17 S1 0.6(6) . . . . ?
C13 C14 C17 S1 177.0(4) . . . . ?
C13 C12 C19 C22 -147.3(6) . . . . ?
N1 C12 C19 C22 37.9(7) . . . . ?
C13 C12 C19 C20 33.2(8) . . . . ?
N1 C12 C19 C20 -141.6(5) . . . . ?
C22 C19 C20 C21 -0.6(7) . . . . ?
C12 C19 C20 C21 179.0(5) . . . . ?
C19 C20 C21 S2 0.9(6) . . . . ?
C19 C20 C21 Cl4 -176.0(4) . . . . ?
C20 C19 C22 C23 -178.6(6) . . . . ?
C12 C19 C22 C23 1.9(10) . . . . ?
C20 C19 C22 S2 0.0(6) . . . . ?
C12 C19 C22 S2 -179.6(4) . . . . ?
N2 C11 N1 C12 0.0(5) . . . . ?
C1 C11 N1 C12 176.5(4) . . . . ?
C13 C12 N1 C11 0.2(5) . . . . ?
C19 C12 N1 C11 175.8(4) . . . . ?
N1 C11 N2 C13 -0.2(5) . . . . ?
C1 C11 N2 C13 -176.6(4) . . . . ?
C12 C13 N2 C11 0.3(5) . . . . ?
C14 C13 N2 C11 177.7(4) . . . . ?
C15 C16 S1 C17 -0.3(4) . . . . ?
Cl1 C16 S1 C17 -178.3(4) . . . . ?
C14 C17 S1 C16 -0.2(4) . . . . ?
C18 C17 S1 C16 179.0(5) . . . . ?
C20 C21 S2 C22 -0.8(5) . . . . ?
Cl4 C21 S2 C22 176.4(4) . . . . ?
C19 C22 S2 C21 0.5(4) . . . . ?
C23 C22 S2 C21 179.2(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
C15 H15 O1 0.93 2.49 3.287(7) 143.5 1_545
O1 H1 N1 0.82 1.87 2.613(6) 149.1 .
C7 H7 N2 0.93 2.49 3.067(8) 120.1 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 979718'
