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

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data_[Zn(L3)](ClO4)2



_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H24 N2 O S3 Zn, 2(Cl O4)'
_chemical_formula_sum            'C18 H24 Cl2 N2 O9 S3 Zn'
_chemical_formula_weight         644.84

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
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                   10.4820(6)
_cell_length_b                   11.9852(7)
_cell_length_c                   18.7378(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2354.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    16779
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 10760 reflections reduced R(int) from 0.2626 to 0.1111
Ratio of minimum to maximum apparent transmission: 0.570785
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13065
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_sigmaI/netI    0.1492
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4095
_reflns_number_gt                2702
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^ > 2\s(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.

The OH group was identified from the difference map and then placed in
an ideal position, with the torsion free to rotate.

The structure was refined as an inversion twin
;

_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^+35.9579P] 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   0.52(5)
_refine_ls_number_reflns         4095
_refine_ls_number_parameters     318
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.076
_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
S1 S 0.8691(4) 0.2224(3) 0.1883(2) 0.0298(9) Uani 1 1 d U . .
S2 S 0.6597(3) 0.0165(4) 0.2120(2) 0.0347(9) Uani 1 1 d U . .
S3 S 0.8725(4) -0.1827(3) 0.19131(19) 0.0269(9) Uani 1 1 d U . .
O1 O 0.8705(8) 0.0257(10) 0.3350(4) 0.032(2) Uani 1 1 d U . .
H1 H 0.8081 0.0300 0.3630 0.048 Uiso 1 1 calc R . .
N1 N 1.0174(10) 0.0211(11) 0.1128(5) 0.0256(18) Uani 1 1 d U . .
N2 N 1.0750(10) 0.0226(11) 0.2577(5) 0.0261(19) Uani 1 1 d U . .
C1 C 0.9910(15) 0.1212(13) 0.0726(8) 0.028(3) Uani 1 1 d U . .
H1A H 0.9089 0.1116 0.0473 0.034 Uiso 1 1 calc R . .
H1B H 1.0584 0.1307 0.0361 0.034 Uiso 1 1 calc R . .
C2 C 0.9842(14) 0.2260(13) 0.1170(8) 0.029(3) Uani 1 1 d U . .
H2A H 0.9634 0.2894 0.0852 0.035 Uiso 1 1 calc R . .
H2B H 1.0695 0.2404 0.1377 0.035 Uiso 1 1 calc R . .
C3 C 0.7165(15) 0.2132(15) 0.1407(9) 0.040(3) Uani 1 1 d U . .
H3A H 0.6851 0.2894 0.1305 0.048 Uiso 1 1 calc R . .
H3B H 0.7301 0.1749 0.0945 0.048 Uiso 1 1 calc R . .
C4 C 0.6196(15) 0.1524(13) 0.1819(9) 0.042(3) Uani 1 1 d U . .
H4A H 0.5419 0.1465 0.1521 0.051 Uiso 1 1 calc R . .
H4B H 0.5974 0.1981 0.2241 0.051 Uiso 1 1 calc R . .
C5 C 0.6604(16) -0.0715(13) 0.1343(9) 0.042(3) Uani 1 1 d U . .
H5A H 0.5720 -0.0800 0.1164 0.051 Uiso 1 1 calc R . .
H5B H 0.7116 -0.0357 0.0963 0.051 Uiso 1 1 calc R . .
C7 C 0.7148(17) -0.1848(14) 0.1503(10) 0.043(3) Uani 1 1 d U . .
H7A H 0.7198 -0.2277 0.1052 0.052 Uiso 1 1 calc R . .
H7B H 0.6555 -0.2246 0.1825 0.052 Uiso 1 1 calc R . .
C8 C 0.9803(17) -0.1856(14) 0.1153(9) 0.037(3) Uani 1 1 d U . .
H8A H 1.0674 -0.2014 0.1331 0.045 Uiso 1 1 calc R . .
H8B H 0.9552 -0.2484 0.0840 0.045 Uiso 1 1 calc R . .
C9 C 0.9851(16) -0.0788(12) 0.0700(8) 0.030(3) Uani 1 1 d U . .
H9A H 1.0494 -0.0881 0.0318 0.036 Uiso 1 1 calc R . .
H9B H 0.9011 -0.0673 0.0470 0.036 Uiso 1 1 calc R . .
C10 C 1.1543(12) 0.0165(13) 0.1361(6) 0.027(2) Uani 1 1 d U . .
H10A H 1.1932 -0.0523 0.1165 0.033 Uiso 1 1 calc R . .
H10B H 1.1999 0.0808 0.1148 0.033 Uiso 1 1 calc R . .
C11 C 1.1753(11) 0.0181(12) 0.2149(7) 0.024(2) Uani 1 1 d U . .
C12 C 1.3000(13) 0.0163(14) 0.2418(7) 0.034(3) Uani 1 1 d U . .
H12 H 1.3712 0.0155 0.2105 0.041 Uiso 1 1 calc R . .
C13 C 1.3167(13) 0.0156(14) 0.3132(7) 0.034(3) Uani 1 1 d U . .
H13 H 1.4011 0.0130 0.3315 0.041 Uiso 1 1 calc R . .
C14 C 1.2156(14) 0.0186(14) 0.3609(7) 0.032(2) Uani 1 1 d U . .
C15 C 1.2241(14) 0.0162(13) 0.4381(7) 0.032(2) Uani 1 1 d U . .
H15 H 1.3048 0.0127 0.4612 0.038 Uiso 1 1 calc R . .
C16 C 1.1175(15) 0.0191(13) 0.4759(7) 0.036(3) Uani 1 1 d U . .
H16 H 1.1250 0.0162 0.5264 0.043 Uiso 1 1 calc R . .
C17 C 0.9951(14) 0.0259(15) 0.4472(7) 0.033(3) Uani 1 1 d U . .
H17 H 0.9226 0.0334 0.4772 0.039 Uiso 1 1 calc R . .
C18 C 0.9818(13) 0.0216(15) 0.3736(7) 0.032(2) Uani 1 1 d U . .
C19 C 1.0934(13) 0.0214(13) 0.3303(6) 0.028(2) Uani 1 1 d U . .
Cl1 Cl 0.8476(4) 0.1912(4) -0.0977(2) 0.0360(10) Uani 1 1 d U . .
Cl2 Cl 0.3603(4) 0.7184(3) 0.0952(2) 0.0362(10) Uani 1 1 d U . .
O6 O 0.3379(13) 0.7981(12) 0.1476(7) 0.072(4) Uani 1 1 d U . .
O7 O 0.4775(11) 0.7418(11) 0.0603(7) 0.050(3) Uani 1 1 d U . .
O8 O 0.2588(11) 0.7160(14) 0.0453(7) 0.068(4) Uani 1 1 d U . .
O9 O 0.3762(14) 0.6141(11) 0.1293(9) 0.080(4) Uani 1 1 d U . .
Zn1 Zn 0.89768(14) 0.02163(14) 0.21540(8) 0.0226(4) Uani 1 1 d U . .
O2 O 0.7625(12) 0.1166(13) -0.0625(7) 0.066(4) Uani 1 1 d U . .
O3 O 0.8591(14) 0.2884(10) -0.0582(6) 0.063(3) Uani 1 1 d U . .
O4 O 0.9670(11) 0.1400(11) -0.1064(6) 0.050(3) Uani 1 1 d U . .
O5 O 0.7972(11) 0.2186(12) -0.1667(6) 0.055(3) Uani 1 1 d U . .

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
S1 0.026(2) 0.027(2) 0.036(2) 0.0001(16) -0.0064(17) -0.0003(16)
S2 0.0216(16) 0.033(2) 0.050(2) 0.000(2) -0.0016(16) -0.0020(17)
S3 0.030(2) 0.023(2) 0.028(2) 0.0024(14) -0.0009(17) -0.0004(16)
O1 0.021(4) 0.049(6) 0.027(4) 0.005(5) -0.001(3) 0.000(6)
N1 0.024(4) 0.026(4) 0.027(4) -0.003(4) -0.002(3) -0.002(4)
N2 0.029(4) 0.022(5) 0.028(4) 0.003(4) -0.004(3) 0.002(4)
C1 0.028(6) 0.030(5) 0.026(5) 0.005(4) 0.002(5) -0.004(5)
C2 0.031(6) 0.028(6) 0.028(6) 0.005(5) -0.001(5) 0.000(6)
C3 0.022(5) 0.038(7) 0.060(9) 0.007(6) -0.014(6) 0.002(6)
C4 0.025(6) 0.039(6) 0.063(9) 0.007(6) -0.017(7) 0.002(6)
C5 0.039(7) 0.032(7) 0.055(8) 0.004(6) -0.012(6) -0.009(6)
C7 0.037(6) 0.028(7) 0.065(9) -0.001(6) -0.010(6) -0.011(6)
C8 0.048(7) 0.028(6) 0.036(7) 0.000(5) 0.014(6) -0.003(6)
C9 0.038(6) 0.028(5) 0.025(5) -0.006(4) 0.006(5) 0.001(5)
C10 0.026(4) 0.025(5) 0.031(4) -0.001(5) 0.011(4) 0.002(5)
C11 0.024(4) 0.017(5) 0.030(4) 0.006(5) -0.003(3) 0.011(4)
C12 0.024(5) 0.030(6) 0.048(5) 0.000(6) 0.004(4) 0.008(6)
C13 0.032(5) 0.026(6) 0.045(5) 0.000(6) -0.014(4) 0.007(5)
C14 0.039(4) 0.022(5) 0.035(4) 0.006(5) -0.015(4) 0.004(5)
C15 0.040(5) 0.019(6) 0.036(5) 0.009(6) -0.018(4) -0.003(6)
C16 0.054(6) 0.026(6) 0.028(5) 0.010(5) -0.014(4) -0.004(7)
C17 0.044(5) 0.025(6) 0.028(5) 0.000(6) -0.012(4) 0.002(6)
C18 0.039(5) 0.028(6) 0.030(4) 0.010(6) -0.007(4) 0.008(6)
C19 0.034(4) 0.022(5) 0.029(4) 0.005(5) -0.007(3) 0.005(5)
Cl1 0.029(2) 0.048(3) 0.031(2) -0.0007(18) -0.0063(17) 0.0038(18)
Cl2 0.042(2) 0.026(2) 0.041(2) 0.0008(16) -0.0001(19) 0.0042(18)
O6 0.083(9) 0.075(8) 0.058(7) -0.017(6) 0.001(6) 0.040(8)
O7 0.042(6) 0.057(8) 0.051(7) -0.006(6) 0.005(5) -0.012(6)
O8 0.039(6) 0.104(11) 0.059(7) -0.008(7) -0.002(5) -0.012(7)
O9 0.071(9) 0.049(6) 0.121(10) 0.022(6) 0.023(8) 0.004(7)
Zn1 0.0192(7) 0.0256(8) 0.0229(7) 0.0001(8) -0.0031(7) 0.0011(8)
O2 0.043(6) 0.103(9) 0.050(7) 0.021(7) -0.018(6) -0.028(6)
O3 0.094(9) 0.044(6) 0.050(7) -0.006(5) -0.017(7) 0.019(6)
O4 0.033(5) 0.059(8) 0.057(7) 0.005(6) 0.004(5) 0.024(5)
O5 0.051(7) 0.077(9) 0.038(5) 0.008(5) -0.003(5) 0.013(7)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
S1 C2 1.802(15) . ?
S1 C3 1.835(15) . ?
S1 Zn1 2.477(4) . ?
S2 C4 1.775(16) . ?
S2 C5 1.798(17) . ?
S2 Zn1 2.496(3) . ?
S3 C8 1.818(16) . ?
S3 C7 1.823(17) . ?
S3 Zn1 2.504(4) . ?
O1 C18 1.374(15) . ?
N1 C1 1.443(19) . ?
N1 C9 1.479(18) . ?
N1 C10 1.501(16) . ?
N1 Zn1 2.296(10) . ?
N2 C11 1.324(15) . ?
N2 C19 1.373(15) . ?
N2 Zn1 2.020(10) . ?
C1 C2 1.51(2) . ?
C3 C4 1.47(2) . ?
C5 C7 1.50(2) . ?
C8 C9 1.54(2) . ?
C10 C11 1.493(18) . ?
C11 C12 1.401(17) . ?
C12 C13 1.350(18) . ?
C13 C14 1.387(19) . ?
C14 C19 1.405(18) . ?
C14 C15 1.449(18) . ?
C15 C16 1.32(2) . ?
C16 C17 1.39(2) . ?
C17 C18 1.386(19) . ?
C18 C19 1.424(19) . ?
Cl1 O3 1.385(13) . ?
Cl1 O4 1.403(11) . ?
Cl1 O2 1.425(13) . ?
Cl1 O5 1.436(12) . ?
Cl2 O6 1.389(13) . ?
Cl2 O9 1.414(14) . ?
Cl2 O8 1.417(13) . ?
Cl2 O7 1.420(12) . ?

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 S1 C3 102.9(8) . . ?
C2 S1 Zn1 95.4(5) . . ?
C3 S1 Zn1 98.4(6) . . ?
C4 S2 C5 106.3(8) . . ?
C4 S2 Zn1 102.8(5) . . ?
C5 S2 Zn1 91.8(6) . . ?
C8 S3 C7 103.5(9) . . ?
C8 S3 Zn1 95.4(6) . . ?
C7 S3 Zn1 100.7(5) . . ?
C1 N1 C9 110.3(10) . . ?
C1 N1 C10 111.4(12) . . ?
C9 N1 C10 110.3(12) . . ?
C1 N1 Zn1 109.2(9) . . ?
C9 N1 Zn1 109.3(9) . . ?
C10 N1 Zn1 106.2(7) . . ?
C11 N2 C19 119.2(11) . . ?
C11 N2 Zn1 119.5(8) . . ?
C19 N2 Zn1 121.1(9) . . ?
N1 C1 C2 114.5(13) . . ?
C1 C2 S1 114.9(11) . . ?
C4 C3 S1 112.1(11) . . ?
C3 C4 S2 117.3(12) . . ?
C7 C5 S2 111.7(12) . . ?
C5 C7 S3 114.6(11) . . ?
C9 C8 S3 115.9(11) . . ?
N1 C9 C8 112.5(13) . . ?
C11 C10 N1 115.3(10) . . ?
N2 C11 C12 121.5(12) . . ?
N2 C11 C10 118.9(10) . . ?
C12 C11 C10 119.6(11) . . ?
C13 C12 C11 118.6(13) . . ?
C12 C13 C14 122.7(13) . . ?
C13 C14 C19 115.7(12) . . ?
C13 C14 C15 126.6(13) . . ?
C19 C14 C15 117.7(13) . . ?
C16 C15 C14 118.7(13) . . ?
C15 C16 C17 125.0(12) . . ?
C18 C17 C16 118.3(14) . . ?
O1 C18 C17 127.4(13) . . ?
O1 C18 C19 113.4(11) . . ?
C17 C18 C19 119.0(13) . . ?
N2 C19 C14 122.2(12) . . ?
N2 C19 C18 116.7(12) . . ?
C14 C19 C18 121.0(11) . . ?
O3 Cl1 O4 110.6(8) . . ?
O3 Cl1 O2 109.6(9) . . ?
O4 Cl1 O2 109.7(9) . . ?
O3 Cl1 O5 108.7(8) . . ?
O4 Cl1 O5 108.9(8) . . ?
O2 Cl1 O5 109.3(8) . . ?
O6 Cl2 O9 108.0(9) . . ?
O6 Cl2 O8 110.7(9) . . ?
O9 Cl2 O8 111.6(10) . . ?
O6 Cl2 O7 109.7(9) . . ?
O9 Cl2 O7 106.3(8) . . ?
O8 Cl2 O7 110.4(7) . . ?
N2 Zn1 N1 80.0(4) . . ?
N2 Zn1 S1 100.7(4) . . ?
N1 Zn1 S1 84.1(4) . . ?
N2 Zn1 S2 158.3(3) . . ?
N1 Zn1 S2 121.7(3) . . ?
S1 Zn1 S2 84.14(14) . . ?
N2 Zn1 S3 100.0(4) . . ?
N1 Zn1 S3 84.5(3) . . ?
S1 Zn1 S3 154.19(12) . . ?
S2 Zn1 S3 82.28(15) . . ?

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
O1 H1 O9 0.84 2.18 2.873(17) 139.3 3_645
O1 H1 O2 0.84 2.36 2.922(16) 124.6 2_655

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.183
_database_code_depnum_ccdc_archive 'CCDC 924214'
#######################################################################
#
#                 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_[Zn(L1)2H2O](BF4)2
#TrackingRef '2009acc1056_2009acc1057_2012acc0072.cif'

#data_2012acc0072


_audit_creation_method           SHELXL-97


_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 Cl2 N4 O2 S6 Zn, 2(B F4) ,H2 O'
_chemical_formula_sum            'C36 H48 B2 Cl2 F8 N4 O3 S6 Zn'
_chemical_formula_weight         1087.03

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.349(4)
_cell_length_b                   9.0314(16)
_cell_length_c                   25.901(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.220(2)
_cell_angle_gamma                90.00
_cell_volume                     4593.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8097
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31.4

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766

#_exptl_absorpt_correction_T_min 0.9245
#_exptl_absorpt_correction_T_max 0.9518

_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18569
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4051
_reflns_number_gt                3844
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'

_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^ > 2\s(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.


Highest peak 1.27 at 0.0712 0.5878 0.3553 [ 1.41 A from H1A ]
This is in the middle of the macrocycle and could conceivably be a
partially occupied water molecule
;

_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^)+(0.0235P)^2^+6.3116P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4051
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 1.0000 0.37147(4) 0.2500 0.01339(14) Uani 1 2 d S . .
Cl1 Cl 0.67331(3) 0.09474(8) 0.19957(3) 0.02365(18) Uani 1 1 d . . .
S1 S 0.99459(3) 0.56373(7) 0.09007(3) 0.01991(17) Uani 1 1 d . . .
S2 S 1.01506(3) 0.86847(7) 0.17186(2) 0.01855(17) Uani 1 1 d . . .
S3 S 0.85609(3) 0.73189(7) 0.17280(2) 0.01858(17) Uani 1 1 d . . .
O1 O 0.92908(9) 0.35977(18) 0.17750(7) 0.0152(4) Uani 1 1 d . . .
N1 N 0.83874(11) 0.4923(2) 0.08184(8) 0.0152(4) Uani 1 1 d . . .
H1A H 0.8752(14) 0.510(3) 0.1094(11) 0.017 Uiso 1 1 d . . .
N2 N 0.92067(10) 0.2791(2) 0.27574(8) 0.0142(4) Uani 1 1 d . . .
C1 C 0.75367(12) 0.2248(3) 0.14522(10) 0.0162(5) Uani 1 1 d . . .
H1 H 0.7156 0.2143 0.1150 0.019 Uiso 1 1 calc R . .
C2 C 0.74887(12) 0.1788(3) 0.19440(10) 0.0163(5) Uani 1 1 d . . .
C3 C 0.80365(12) 0.1957(3) 0.24069(10) 0.0148(5) Uani 1 1 d . . .
C4 C 0.80358(13) 0.1502(3) 0.29318(10) 0.0183(5) Uani 1 1 d . . .
H4 H 0.7644 0.1048 0.2996 0.022 Uiso 1 1 calc R . .
C5 C 0.86066(13) 0.1724(3) 0.33452(10) 0.0195(6) Uani 1 1 d . . .
H5 H 0.8610 0.1439 0.3699 0.023 Uiso 1 1 calc R . .
C6 C 0.91871(13) 0.2374(3) 0.32426(10) 0.0177(5) Uani 1 1 d . . .
H6 H 0.9579 0.2519 0.3532 0.021 Uiso 1 1 calc R . .
C7 C 0.86417(12) 0.2601(3) 0.23396(9) 0.0130(5) Uani 1 1 d . . .
C8 C 0.87099(12) 0.3054(3) 0.18222(9) 0.0121(5) Uani 1 1 d . . .
C9 C 0.81458(12) 0.2875(3) 0.13881(9) 0.0142(5) Uani 1 1 d . . .
C10 C 0.82239(12) 0.3292(3) 0.08446(9) 0.0153(5) Uani 1 1 d . . .
H10A H 0.7797 0.3064 0.0570 0.018 Uiso 1 1 calc R . .
H10B H 0.8594 0.2696 0.0765 0.018 Uiso 1 1 calc R . .
C11 C 0.85912(13) 0.5279(3) 0.03140(10) 0.0216(6) Uani 1 1 d . . .
H11A H 0.8545 0.6358 0.0246 0.026 Uiso 1 1 calc R . .
H11B H 0.8278 0.4767 0.0009 0.026 Uiso 1 1 calc R . .
C12 C 0.93195(14) 0.4814(3) 0.03464(10) 0.0236(6) Uani 1 1 d . . .
H12A H 0.9429 0.5092 0.0008 0.028 Uiso 1 1 calc R . .
H12B H 0.9352 0.3723 0.0380 0.028 Uiso 1 1 calc R . .
C13 C 0.99311(13) 0.7538(3) 0.06705(10) 0.0198(6) Uani 1 1 d . . .
H13A H 1.0087 0.7571 0.0339 0.024 Uiso 1 1 calc R . .
H13B H 0.9458 0.7917 0.0585 0.024 Uiso 1 1 calc R . .
C14 C 1.03834(13) 0.8520(3) 0.10892(10) 0.0193(6) Uani 1 1 d . . .
H14A H 1.0385 0.9523 0.0936 0.023 Uiso 1 1 calc R . .
H14B H 1.0855 0.8134 0.1167 0.023 Uiso 1 1 calc R . .
C15 C 0.93525(12) 0.9688(3) 0.15108(10) 0.0194(5) Uani 1 1 d . . .
H15A H 0.9443 1.0762 0.1562 0.023 Uiso 1 1 calc R . .
H15B H 0.9146 0.9512 0.1125 0.023 Uiso 1 1 calc R . .
C16 C 0.88487(13) 0.9215(3) 0.18264(10) 0.0196(6) Uani 1 1 d . . .
H16A H 0.8446 0.9873 0.1726 0.023 Uiso 1 1 calc R . .
H16B H 0.9066 0.9368 0.2212 0.023 Uiso 1 1 calc R . .
C17 C 0.80025(13) 0.7417(3) 0.10609(10) 0.0202(6) Uani 1 1 d . . .
H17A H 0.7594 0.8011 0.1063 0.024 Uiso 1 1 calc R . .
H17B H 0.8240 0.7903 0.0818 0.024 Uiso 1 1 calc R . .
C18 C 0.77916(12) 0.5864(3) 0.08641(10) 0.0175(5) Uani 1 1 d . . .
H18A H 0.7564 0.5382 0.1114 0.021 Uiso 1 1 calc R . .
H18B H 0.7458 0.5923 0.0509 0.021 Uiso 1 1 calc R . .
B1 B 0.62723(15) 0.4392(3) 0.00185(11) 0.0186(6) Uani 1 1 d . . .
F1 F 0.56579(7) 0.40130(17) -0.03401(6) 0.0225(3) Uani 1 1 d . . .
F2 F 0.61853(8) 0.5553(2) 0.03428(6) 0.0323(4) Uani 1 1 d . . .
F3 F 0.67409(8) 0.48216(18) -0.02678(6) 0.0254(4) Uani 1 1 d . . .
F4 F 0.65314(8) 0.31495(19) 0.03276(6) 0.0290(4) Uani 1 1 d . . .
O2 O 1.0000 0.5919(3) 0.2500 0.0288(7) Uani 1 2 d S . .
H2A H 1.0009(19) 0.639(4) 0.2745(13) 0.035 Uiso 1 1 d . . .

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
Zn1 0.0119(2) 0.0149(2) 0.0139(2) 0.000 0.00423(17) 0.000
Cl1 0.0147(3) 0.0343(4) 0.0227(3) 0.0052(3) 0.0062(3) -0.0064(3)
S1 0.0181(3) 0.0185(4) 0.0252(3) 0.0017(3) 0.0094(3) -0.0012(3)
S2 0.0167(3) 0.0217(4) 0.0174(3) 0.0004(3) 0.0048(3) -0.0008(3)
S3 0.0184(3) 0.0201(4) 0.0176(3) 0.0031(3) 0.0054(3) -0.0022(3)
O1 0.0131(8) 0.0189(9) 0.0156(8) 0.0005(7) 0.0076(7) -0.0029(7)
N1 0.0127(10) 0.0202(12) 0.0122(9) 0.0012(9) 0.0026(8) -0.0036(9)
N2 0.0142(10) 0.0142(10) 0.0146(10) -0.0004(8) 0.0044(8) 0.0032(9)
C1 0.0140(12) 0.0177(13) 0.0167(12) 0.0001(10) 0.0034(10) 0.0005(11)
C2 0.0098(11) 0.0196(13) 0.0209(12) -0.0003(11) 0.0065(10) -0.0012(11)
C3 0.0148(12) 0.0140(13) 0.0174(12) 0.0010(10) 0.0075(10) 0.0014(11)
C4 0.0137(12) 0.0230(14) 0.0208(13) 0.0035(11) 0.0089(11) 0.0038(11)
C5 0.0188(13) 0.0265(14) 0.0155(12) 0.0058(11) 0.0089(11) 0.0065(12)
C6 0.0175(12) 0.0204(14) 0.0151(11) 0.0010(10) 0.0040(10) 0.0048(11)
C7 0.0139(12) 0.0122(12) 0.0146(11) -0.0012(10) 0.0067(10) 0.0035(10)
C8 0.0131(11) 0.0109(12) 0.0142(11) -0.0016(10) 0.0068(10) 0.0011(10)
C9 0.0146(12) 0.0131(12) 0.0162(12) 0.0012(10) 0.0065(10) 0.0007(10)
C10 0.0159(12) 0.0163(13) 0.0138(11) -0.0014(10) 0.0045(10) -0.0015(11)
C11 0.0240(14) 0.0286(15) 0.0135(11) 0.0012(11) 0.0072(11) -0.0083(12)
C12 0.0281(14) 0.0247(15) 0.0232(13) -0.0057(12) 0.0158(12) -0.0075(12)
C13 0.0226(13) 0.0192(13) 0.0197(13) 0.0021(11) 0.0094(11) -0.0011(11)
C14 0.0164(13) 0.0224(14) 0.0214(13) 0.0004(11) 0.0088(11) -0.0012(11)
C15 0.0180(13) 0.0174(13) 0.0234(13) -0.0012(11) 0.0064(11) -0.0016(11)
C16 0.0209(13) 0.0208(14) 0.0182(12) -0.0040(11) 0.0070(11) -0.0004(11)
C17 0.0169(12) 0.0205(14) 0.0205(13) 0.0027(11) 0.0002(11) -0.0003(11)
C18 0.0108(12) 0.0195(13) 0.0211(12) 0.0033(11) 0.0022(10) -0.0003(11)
B1 0.0167(14) 0.0245(16) 0.0137(13) 0.0017(12) 0.0022(11) -0.0016(13)
F1 0.0182(8) 0.0262(8) 0.0207(7) 0.0033(7) 0.0008(6) -0.0023(7)
F2 0.0276(9) 0.0393(10) 0.0300(9) -0.0143(8) 0.0077(7) -0.0009(8)
F3 0.0249(8) 0.0353(9) 0.0174(7) -0.0006(7) 0.0082(7) -0.0118(7)
F4 0.0250(8) 0.0340(10) 0.0253(8) 0.0124(8) 0.0019(7) 0.0021(8)
O2 0.0441(18) 0.0167(15) 0.0195(14) 0.000 -0.0023(14) 0.000

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Zn1 O2 1.990(3) . ?
Zn1 O1 2.0487(17) . ?
Zn1 O1 2.0487(17) 2_755 ?
Zn1 N2 2.076(2) . ?
Zn1 N2 2.076(2) 2_755 ?
Cl1 C2 1.751(2) . ?
S1 C12 1.811(3) . ?
S1 C13 1.815(3) . ?
S2 C15 1.814(3) . ?
S2 C14 1.819(2) . ?
S3 C17 1.804(3) . ?
S3 C16 1.807(3) . ?
O1 C8 1.315(3) . ?
N1 C11 1.506(3) . ?
N1 C18 1.510(3) . ?
N1 C10 1.516(3) . ?
N2 C6 1.322(3) . ?
N2 C7 1.367(3) . ?
C1 C2 1.368(3) . ?
C1 C9 1.412(3) . ?
C2 C3 1.415(3) . ?
C3 C7 1.413(3) . ?
C3 C4 1.421(3) . ?
C4 C5 1.372(4) . ?
C5 C6 1.406(3) . ?
C7 C8 1.442(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.505(3) . ?
C11 C12 1.521(4) . ?
C13 C14 1.511(4) . ?
C15 C16 1.530(3) . ?
C17 C18 1.515(4) . ?
B1 F2 1.383(3) . ?
B1 F1 1.391(3) . ?
B1 F4 1.399(3) . ?
B1 F3 1.408(3) . ?

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
O2 Zn1 O1 92.96(5) . . ?
O2 Zn1 O1 92.96(5) . 2_755 ?
O1 Zn1 O1 174.09(9) . 2_755 ?
O2 Zn1 N2 113.69(6) . . ?
O1 Zn1 N2 81.58(7) . . ?
O1 Zn1 N2 96.03(7) 2_755 . ?
O2 Zn1 N2 113.69(6) . 2_755 ?
O1 Zn1 N2 96.03(7) . 2_755 ?
O1 Zn1 N2 81.58(7) 2_755 2_755 ?
N2 Zn1 N2 132.62(11) . 2_755 ?
C12 S1 C13 100.41(13) . . ?
C15 S2 C14 101.46(12) . . ?
C17 S3 C16 100.84(12) . . ?
C8 O1 Zn1 111.61(14) . . ?
C6 N2 C7 119.2(2) . . ?
C6 N2 Zn1 129.75(18) . . ?
C7 N2 Zn1 111.07(15) . . ?
C11 N1 C18 110.96(19) . . ?
C11 N1 C10 111.08(19) . . ?
C18 N1 C10 110.68(18) . . ?
C2 C1 C9 120.7(2) . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 Cl1 118.8(2) . . ?
C3 C2 Cl1 119.63(18) . . ?
C7 C3 C2 117.3(2) . . ?
C7 C3 C4 117.2(2) . . ?
C2 C3 C4 125.5(2) . . ?
C5 C4 C3 119.4(2) . . ?
C4 C5 C6 119.7(2) . . ?
N2 C6 C5 122.4(2) . . ?
N2 C7 C3 122.2(2) . . ?
N2 C7 C8 115.7(2) . . ?
C3 C7 C8 122.1(2) . . ?
O1 C8 C9 122.7(2) . . ?
O1 C8 C7 120.0(2) . . ?
C9 C8 C7 117.3(2) . . ?
C8 C9 C1 121.1(2) . . ?
C8 C9 C10 117.4(2) . . ?
C1 C9 C10 121.5(2) . . ?
C9 C10 N1 111.29(19) . . ?
N1 C11 C12 112.3(2) . . ?
C11 C12 S1 113.77(18) . . ?
C14 C13 S1 111.37(18) . . ?
C13 C14 S2 115.99(17) . . ?
C16 C15 S2 112.06(18) . . ?
C15 C16 S3 115.27(18) . . ?
C18 C17 S3 109.17(18) . . ?
N1 C18 C17 112.6(2) . . ?
F2 B1 F1 110.9(2) . . ?
F2 B1 F4 110.5(2) . . ?
F1 B1 F4 108.8(2) . . ?
F2 B1 F3 108.9(2) . . ?
F1 B1 F3 109.3(2) . . ?
F4 B1 F3 108.5(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
N1 H1A O1 0.90(3) 2.26(3) 2.926(3) 130(2) .
N1 H1A S1 0.90(3) 2.65(3) 3.188(2) 119(2) .
N1 H1A S3 0.90(3) 2.68(3) 3.149(2) 113(2) .
O2 H2A S2 0.76(3) 2.56(3) 3.280(2) 158(3) 2_755
O2 H2A S3 0.76(3) 2.99(4) 3.3316(14) 110(3) 2_755

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.083


#===END


_database_code_depnum_ccdc_archive 'CCDC 924216'