# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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# 
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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
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data_inn-3-ksb-156b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 Br N O5 S'
_chemical_formula_sum            'C17 H16 Br N O5 S'
_chemical_absolute_configuration ad
_chemical_formula_weight         426.28

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'
Br Br -0.2901 2.4595 '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)
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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                   7.6053(9)
_cell_length_b                   9.7866(9)
_cell_length_c                   23.4727(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1747.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2886
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.3

_exptl_crystal_description       blcok
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13569
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3180
_reflns_number_gt                2793
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(7)
_refine_ls_number_reflns         3180
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.002
_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
N1 N 0.9372(3) 0.3288(2) 0.69916(11) 0.0164(6) Uani 1 1 d . . .
S1 S 0.60770(11) 0.42674(6) 0.71736(3) 0.01440(17) Uani 1 1 d . . .
Br1 Br 1.40656(4) 0.47920(3) 1.075069(13) 0.02207(10) Uani 1 1 d . . .
O1 O 0.9255(3) 0.4534(2) 0.91013(9) 0.0252(5) Uani 1 1 d . . .
O2 O 1.0235(3) 0.4348(2) 0.69393(10) 0.0278(6) Uani 1 1 d . . .
O3 O 0.9575(3) 0.2283(2) 0.66980(11) 0.0280(6) Uani 1 1 d . . .
O4 O 0.4674(3) 0.39912(19) 0.75693(10) 0.0204(5) Uani 1 1 d . . .
O5 O 0.6667(3) 0.56473(17) 0.70933(9) 0.0210(5) Uani 1 1 d . . .
C1 C 1.2217(4) 0.3815(3) 0.91454(13) 0.0150(7) Uani 1 1 d . . .
C2 C 1.2372(4) 0.4324(3) 0.96962(13) 0.0154(7) Uani 1 1 d . . .
H2A H 1.1421 0.4800 0.9868 0.018 Uiso 1 1 calc R . .
C3 C 1.3915(4) 0.4130(3) 0.99886(13) 0.0177(7) Uani 1 1 d . . .
C4 C 1.5337(4) 0.3475(3) 0.97478(14) 0.0190(7) Uani 1 1 d . . .
H4A H 1.6403 0.3375 0.9955 0.023 Uiso 1 1 calc R . .
C5 C 1.5187(4) 0.2967(3) 0.91993(15) 0.0205(8) Uani 1 1 d . . .
H5A H 1.6154 0.2508 0.9029 0.025 Uiso 1 1 calc R . .
C6 C 1.3630(4) 0.3124(3) 0.88971(14) 0.0171(7) Uani 1 1 d . . .
H6A H 1.3526 0.2763 0.8523 0.020 Uiso 1 1 calc R . .
C7 C 1.0482(4) 0.4004(3) 0.88509(13) 0.0158(7) Uani 1 1 d . . .
C8 C 1.0280(4) 0.3511(3) 0.82421(13) 0.0169(7) Uani 1 1 d . . .
H8A H 1.0267 0.2500 0.8236 0.020 Uiso 1 1 calc R . .
H8B H 1.1298 0.3824 0.8014 0.020 Uiso 1 1 calc R . .
C9 C 0.8588(4) 0.4051(3) 0.79775(12) 0.0141(7) Uani 1 1 d . . .
H9A H 0.7648 0.4022 0.8269 0.017 Uiso 1 1 calc R . .
H9B H 0.8768 0.5020 0.7872 0.017 Uiso 1 1 calc R . .
C10 C 0.7964(4) 0.3277(3) 0.74547(13) 0.0137(7) Uani 1 1 d . . .
C11 C 0.7398(4) 0.1823(3) 0.75645(14) 0.0183(7) Uani 1 1 d . . .
H11A H 0.8399 0.1297 0.7709 0.027 Uiso 1 1 calc R . .
H11B H 0.6978 0.1413 0.7209 0.027 Uiso 1 1 calc R . .
H11C H 0.6448 0.1815 0.7847 0.027 Uiso 1 1 calc R . .
C12 C 0.5552(4) 0.3563(3) 0.65058(13) 0.0145(7) Uani 1 1 d . . .
C13 C 0.4390(4) 0.2472(3) 0.64741(15) 0.0197(8) Uani 1 1 d . . .
H13A H 0.3865 0.2109 0.6809 0.024 Uiso 1 1 calc R . .
C14 C 0.4012(5) 0.1923(3) 0.59430(16) 0.0274(8) Uani 1 1 d . . .
H14A H 0.3232 0.1168 0.5913 0.033 Uiso 1 1 calc R . .
C15 C 0.4766(4) 0.2470(3) 0.54568(17) 0.0278(9) Uani 1 1 d . . .
H15A H 0.4503 0.2091 0.5094 0.033 Uiso 1 1 calc R . .
C16 C 0.5911(5) 0.3576(3) 0.54986(14) 0.0234(7) Uani 1 1 d . . .
H16A H 0.6418 0.3955 0.5164 0.028 Uiso 1 1 calc R . .
C17 C 0.6311(4) 0.4123(3) 0.60238(14) 0.0192(7) Uani 1 1 d . . .
H17A H 0.7096 0.4874 0.6054 0.023 Uiso 1 1 calc R . .

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
N1 0.0151(15) 0.0209(11) 0.0131(14) 0.0023(12) -0.0045(12) -0.0003(12)
S1 0.0163(4) 0.0140(3) 0.0129(4) 0.0003(3) -0.0017(4) 0.0017(3)
Br1 0.02106(16) 0.03116(16) 0.01400(17) -0.00296(14) -0.00502(15) -0.00311(14)
O1 0.0161(12) 0.0391(11) 0.0204(13) -0.0076(10) -0.0018(11) 0.0063(11)
O2 0.0336(14) 0.0326(11) 0.0172(14) -0.0024(11) 0.0056(11) -0.0187(10)
O3 0.0296(14) 0.0254(11) 0.0288(15) -0.0103(11) 0.0039(12) 0.0042(10)
O4 0.0193(12) 0.0254(11) 0.0164(13) 0.0018(10) 0.0043(10) 0.0039(9)
O5 0.0300(13) 0.0124(9) 0.0207(13) 0.0002(9) -0.0063(11) 0.0007(9)
C1 0.0148(16) 0.0179(13) 0.0122(18) 0.0024(14) 0.0023(14) -0.0007(12)
C2 0.0131(15) 0.0195(14) 0.0137(17) -0.0005(14) 0.0015(14) 0.0005(13)
C3 0.0212(17) 0.0158(13) 0.0163(18) -0.0014(13) -0.0016(16) -0.0044(14)
C4 0.0166(17) 0.0196(15) 0.021(2) 0.0034(15) -0.0038(15) 0.0007(13)
C5 0.0186(17) 0.0209(15) 0.022(2) -0.0041(16) 0.0002(17) 0.0062(12)
C6 0.0209(19) 0.0184(14) 0.0119(18) 0.0005(13) -0.0013(15) 0.0007(13)
C7 0.0192(18) 0.0166(14) 0.0116(18) 0.0026(13) -0.0006(14) -0.0041(13)
C8 0.0179(17) 0.0215(15) 0.0113(17) 0.0001(14) -0.0025(14) -0.0021(13)
C9 0.0168(18) 0.0172(14) 0.0083(16) -0.0016(13) -0.0017(13) 0.0010(12)
C10 0.0134(16) 0.0161(13) 0.0114(17) 0.0014(13) -0.0012(14) 0.0015(13)
C11 0.0174(17) 0.0145(13) 0.023(2) 0.0014(14) -0.0036(16) 0.0007(13)
C12 0.0120(16) 0.0172(14) 0.0143(18) -0.0008(13) -0.0039(13) 0.0041(13)
C13 0.0153(18) 0.0199(14) 0.024(2) 0.0043(15) -0.0021(15) -0.0004(14)
C14 0.0247(19) 0.0228(15) 0.035(2) -0.0072(15) -0.013(2) -0.0018(16)
C15 0.024(2) 0.0329(18) 0.027(2) -0.0130(18) -0.0111(18) 0.0104(16)
C16 0.0192(17) 0.0322(16) 0.0189(18) 0.0007(15) 0.0026(17) 0.0082(17)
C17 0.0125(17) 0.0214(14) 0.0236(19) 0.0010(15) -0.0020(15) 0.0019(13)

_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
N1 O3 1.211(3) . ?
N1 O2 1.233(3) . ?
N1 C10 1.526(4) . ?
S1 O5 1.4354(19) . ?
S1 O4 1.441(2) . ?
S1 C12 1.758(3) . ?
S1 C10 1.853(3) . ?
Br1 C3 1.906(3) . ?
O1 C7 1.219(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.397(4) . ?
C1 C7 1.502(4) . ?
C2 C3 1.373(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(4) . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.516(4) . ?
C8 C9 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.383(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?

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
O3 N1 O2 123.9(3) . . ?
O3 N1 C10 119.3(2) . . ?
O2 N1 C10 116.8(2) . . ?
O5 S1 O4 119.52(12) . . ?
O5 S1 C12 108.83(13) . . ?
O4 S1 C12 109.46(14) . . ?
O5 S1 C10 107.26(13) . . ?
O4 S1 C10 104.24(13) . . ?
C12 S1 C10 106.75(13) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 C7 117.3(3) . . ?
C6 C1 C7 122.9(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 Br1 118.3(2) . . ?
C4 C3 Br1 119.7(2) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
O1 C7 C1 120.2(3) . . ?
O1 C7 C8 120.8(3) . . ?
C1 C7 C8 118.9(3) . . ?
C7 C8 C9 111.1(2) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 114.9(2) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 114.9(3) . . ?
C11 C10 N1 109.2(2) . . ?
C9 C10 N1 110.7(2) . . ?
C11 C10 S1 109.4(2) . . ?
C9 C10 S1 105.62(19) . . ?
N1 C10 S1 106.61(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 121.8(3) . . ?
C17 C12 S1 118.6(2) . . ?
C13 C12 S1 119.6(2) . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C12 119.1(3) . . ?
C16 C17 H17A 120.5 . . ?
C12 C17 H17A 120.5 . . ?

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 C3 -0.4(4) . . . . ?
C7 C1 C2 C3 177.7(2) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C1 C2 C3 Br1 -178.2(2) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
Br1 C3 C4 C5 178.2(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C7 C1 C6 C5 -178.8(3) . . . . ?
C2 C1 C7 O1 -2.9(4) . . . . ?
C6 C1 C7 O1 175.0(3) . . . . ?
C2 C1 C7 C8 177.7(2) . . . . ?
C6 C1 C7 C8 -4.3(4) . . . . ?
O1 C7 C8 C9 12.6(4) . . . . ?
C1 C7 C8 C9 -168.1(2) . . . . ?
C7 C8 C9 C10 -161.1(2) . . . . ?
C8 C9 C10 C11 66.1(3) . . . . ?
C8 C9 C10 N1 -58.1(3) . . . . ?
C8 C9 C10 S1 -173.1(2) . . . . ?
O3 N1 C10 C11 15.6(4) . . . . ?
O2 N1 C10 C11 -164.8(3) . . . . ?
O3 N1 C10 C9 143.1(3) . . . . ?
O2 N1 C10 C9 -37.3(3) . . . . ?
O3 N1 C10 S1 -102.5(3) . . . . ?
O2 N1 C10 S1 77.1(3) . . . . ?
O5 S1 C10 C11 178.3(2) . . . . ?
O4 S1 C10 C11 50.6(3) . . . . ?
C12 S1 C10 C11 -65.2(2) . . . . ?
O5 S1 C10 C9 54.0(2) . . . . ?
O4 S1 C10 C9 -73.7(2) . . . . ?
C12 S1 C10 C9 170.50(19) . . . . ?
O5 S1 C10 N1 -63.8(2) . . . . ?
O4 S1 C10 N1 168.55(17) . . . . ?
C12 S1 C10 N1 52.7(2) . . . . ?
O5 S1 C12 C17 22.9(3) . . . . ?
O4 S1 C12 C17 155.2(2) . . . . ?
C10 S1 C12 C17 -92.6(2) . . . . ?
O5 S1 C12 C13 -156.8(2) . . . . ?
O4 S1 C12 C13 -24.5(3) . . . . ?
C10 S1 C12 C13 87.8(2) . . . . ?
C17 C12 C13 C14 1.1(4) . . . . ?
S1 C12 C13 C14 -179.3(2) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C12 -0.4(5) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
S1 C12 C17 C16 179.9(2) . . . . ?

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
C14 H14A O1 0.95 2.48 3.413(4) 168.4 3_646
C11 H11A O2 0.98 2.32 3.235(4) 154.4 3_746
C6 H6A O5 0.95 2.53 3.366(4) 146.9 3_746

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 946574'