# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Mir Wais Hosseini'
_publ_contact_author_address     
;

;

_publ_contact_author_email       hosseini@chimie.u-strasbg.fr
loop_
_publ_author_name
'Mei-Jin Lin.'
A.Jouaiti
N.Kyritsakas
M.W.Hosseini

data_e1203a
_database_code_depnum_ccdc_archive 'CCDC 798388'
#TrackingRef '- New Hosseini.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C40 H28 F6 N4 Si Zn, 2(C2 H6 O S), C2 H6 O'

_chemical_formula_sum            'C46 H46 F6 N4 O3 S2 Si Zn'

_chemical_formula_weight         974.45

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'
Si Si 0.0817 0.0704 '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'
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'

_symmetry_cell_setting           Tetragonal

_symmetry_space_group_name_H-M   P4/ncc

_symmetry_space_group_name_Hall  '-P 4a 2ac'

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   17.7892(3)

_cell_length_b                   17.7892(3)

_cell_length_c                   15.0473(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     4761.80(15)

_cell_formula_units_Z            4

_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    7405

_cell_measurement_theta_min      2.29

_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.18

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.13

_exptl_crystal_density_meas      none

_exptl_crystal_density_diffrn    1.359

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2016

_exptl_absorpt_coefficient_mu    0.695

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.872

_exptl_absorpt_correction_T_max  0.9150

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      173(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            61009

_diffrn_reflns_av_R_equivalents  0.0547

_diffrn_reflns_av_sigmaI/netI    0.0164

_diffrn_reflns_limit_h_min       -23

_diffrn_reflns_limit_h_max       23

_diffrn_reflns_limit_k_min       -23

_diffrn_reflns_limit_k_max       21

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         2.90

_diffrn_reflns_theta_max         27.54

_reflns_number_total             2759

_reflns_number_gt                2264

_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 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^)+(0.1190P)^2^+6.8991P] 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_number_reflns         2759

_refine_ls_number_parameters     170

_refine_ls_number_restraints     5

_refine_ls_R_factor_all          0.0776

_refine_ls_R_factor_gt           0.0663

_refine_ls_wR_factor_ref         0.2118

_refine_ls_wR_factor_gt          0.1993

_refine_ls_goodness_of_fit_ref   1.064

_refine_ls_restrained_S_all      1.082

_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 0.2500 0.2500 0.12844(3) 0.0187(3) Uani 1 4 d S . .
N1 N 0.24398(14) 0.13016(16) 0.12807(13) 0.0251(6) Uani 1 1 d . . .
C1 C 0.20017(18) 0.09347(17) 0.1860(2) 0.0312(7) Uani 1 1 d . . .
H1 H 0.1732 0.1219 0.2289 0.037 Uiso 1 1 calc R . .
C2 C 0.19238(19) 0.01631(17) 0.1862(2) 0.0337(7) Uani 1 1 d . . .
H2 H 0.1596 -0.0075 0.2274 0.040 Uiso 1 1 calc R . .
C3 C 0.2332(2) -0.0264(2) 0.12525(18) 0.0314(7) Uani 1 1 d . . .
C4 C 0.2789(2) 0.01173(17) 0.0658(2) 0.0362(8) Uani 1 1 d . . .
H4 H 0.3077 -0.0154 0.0233 0.043 Uiso 1 1 calc R . .
C5 C 0.28261(19) 0.08939(17) 0.0687(2) 0.0330(7) Uani 1 1 d . . .
H5 H 0.3137 0.1148 0.0270 0.040 Uiso 1 1 calc R . .
C6 C 0.2270(2) -0.10940(19) 0.12371(19) 0.0333(7) Uani 1 1 d . . .
C7 C 0.2903(2) -0.15379(19) 0.12173(19) 0.0343(8) Uani 1 1 d . . .
H7 H 0.3384 -0.1306 0.1199 0.041 Uiso 1 1 calc R . .
C8 C 0.2855(2) -0.23265(19) 0.12236(18) 0.0318(7) Uani 1 1 d . . .
C9 C 0.1491(2) -0.2211(2) 0.1245(2) 0.0365(8) Uani 1 1 d . . .
H9 H 0.1007 -0.2437 0.1248 0.044 Uiso 1 1 calc R . .
C10 C 0.1552(2) -0.1446(2) 0.1263(2) 0.0380(9) Uani 1 1 d . . .
H10 H 0.1111 -0.1146 0.1293 0.046 Uiso 1 1 calc R . .
Si1 Si 0.2500 0.2500 0.37853(8) 0.0222(4) Uani 1 4 d S . .
F1 F 0.2500 0.2500 0.2657(3) 0.0372(10) Uani 1 4 d S . .
F2 F 0.30070(17) 0.17104(16) 0.37863(12) 0.0540(7) Uani 1 1 d . . .
F3 F 0.2500 0.2500 0.4913(2) 0.0422(11) Uani 1 4 d S . .
S1 S 0.4418(2) 0.0478(5) 0.3733(2) 0.086(3) Uani 0.50 1 d PD . .
C11 C 0.3782(5) 0.0154(5) 0.2933(6) 0.059(2) Uani 0.50 1 d PD . .
H11A H 0.3307 0.0429 0.2990 0.088 Uiso 0.50 1 calc PR . .
H11B H 0.3692 -0.0384 0.3023 0.088 Uiso 0.50 1 calc PR . .
H11C H 0.3992 0.0236 0.2339 0.088 Uiso 0.50 1 calc PR . .
C12 C 0.3928(7) 0.0224(7) 0.4578(8) 0.086(3) Uani 0.50 1 d PD . .
H12A H 0.4183 0.0380 0.5125 0.130 Uiso 0.50 1 calc PR . .
H12B H 0.3870 -0.0323 0.4576 0.130 Uiso 0.50 1 calc PR . .
H12C H 0.3431 0.0462 0.4549 0.130 Uiso 0.50 1 calc PR . .
O1 O 0.4508(4) 0.1183(4) 0.3839(4) 0.0572(17) Uani 0.50 1 d P . .
O2 O 0.5188(9) 0.0326(9) 0.3630(11) 0.085 Uani 0.25 1 d PD . .
H2A H 0.5055 0.0773 0.3717 0.128 Uiso 0.25 1 calc PR . .
C13 C 0.3789(11) 0.0123(14) 0.3851(18) 0.085 Uani 0.25 1 d PD . .
H13A H 0.3524 0.0210 0.3290 0.128 Uiso 0.25 1 calc PR . .
H13B H 0.3817 0.0594 0.4187 0.128 Uiso 0.25 1 calc PR . .
H13C H 0.3517 -0.0254 0.4201 0.128 Uiso 0.25 1 calc PR . .
C14 C 0.4551(11) -0.0149(13) 0.3666(17) 0.085 Uani 0.25 1 d PD . .
H14A H 0.4662 -0.0538 0.4119 0.102 Uiso 0.25 1 calc PR . .
H14B H 0.4527 -0.0413 0.3087 0.102 Uiso 0.25 1 calc PR . .

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 0.0197(3) 0.0197(3) 0.0168(4) 0.000 0.000 0.000
N1 0.0272(14) 0.0204(13) 0.0277(14) -0.0001(8) 0.0039(9) 0.0005(9)
C1 0.0342(16) 0.0251(15) 0.0342(15) -0.0029(12) 0.0107(13) 0.0005(12)
C2 0.0388(17) 0.0240(15) 0.0383(16) 0.0010(12) 0.0136(13) -0.0021(13)
C3 0.0393(18) 0.0232(15) 0.0317(17) -0.0016(10) 0.0036(12) 0.0002(13)
C4 0.0458(19) 0.0247(15) 0.0380(17) -0.0050(12) 0.0119(14) 0.0008(14)
C5 0.0392(18) 0.0256(15) 0.0342(16) -0.0021(12) 0.0128(13) -0.0025(13)
C6 0.0441(19) 0.0230(16) 0.0327(17) -0.0017(11) 0.0048(12) -0.0028(14)
C7 0.042(2) 0.0242(16) 0.0368(17) -0.0018(11) 0.0041(13) -0.0048(14)
C8 0.040(2) 0.0222(15) 0.0329(18) -0.0005(11) 0.0010(12) -0.0021(15)
C9 0.0352(19) 0.0268(17) 0.047(2) 0.0009(12) 0.0015(13) -0.0011(15)
C10 0.042(2) 0.0292(17) 0.043(2) 0.0008(13) 0.0045(14) 0.0033(15)
Si1 0.0260(6) 0.0260(6) 0.0148(8) 0.000 0.000 0.000
F1 0.0473(16) 0.0473(16) 0.0170(16) 0.000 0.000 0.000
F2 0.0693(17) 0.0472(14) 0.0455(14) 0.0025(9) 0.0030(10) 0.0265(12)
F3 0.0561(18) 0.0561(18) 0.0145(17) 0.000 0.000 0.000
S1 0.088(8) 0.072(7) 0.100(9) 0.014(6) -0.014(7) 0.016(6)
C11 0.053(5) 0.047(5) 0.077(6) -0.003(4) -0.001(4) -0.004(4)
C12 0.088(8) 0.072(7) 0.100(9) 0.014(6) -0.014(7) 0.016(6)
O1 0.067(5) 0.052(4) 0.053(3) -0.014(3) -0.007(3) -0.006(3)
O2 0.091 0.067 0.097 0.011 0.000 0.016
C13 0.091 0.067 0.097 0.011 0.000 0.016
C14 0.091 0.067 0.097 0.011 0.000 0.016

_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

Zn1 F3 2.064(4) . ?
Zn1 F1 2.066(4) . ?
Zn1 N1 2.135(3) 2 ?
Zn1 N1 2.135(3) 4 ?
Zn1 N1 2.135(3) . ?
Zn1 N1 2.135(3) 3 ?
N1 C1 1.339(4) . ?
N1 C5 1.340(4) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 C6 1.482(5) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.376(5) . ?
C6 C10 1.423(6) . ?
C7 C8 1.405(5) . ?
C7 H7 0.9500 . ?
C8 C8 1.407(8) 2_545 ?
C8 C9 1.426(5) 2_545 ?
C9 C10 1.364(5) . ?
C9 C8 1.426(5) 2_545 ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
Si1 F2 1.669(3) 2 ?
Si1 F2 1.669(3) . ?
Si1 F2 1.669(3) 3 ?
Si1 F2 1.669(3) 4 ?
Si1 F1 1.698(4) . ?
S1 O1 1.275(9) . ?
S1 C12 1.606(11) . ?
S1 C11 1.749(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2 C14 1.414(18) . ?
O2 H2A 0.8400 . ?
C13 C14 1.467(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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

F3 Zn1 F1 180.0 . . ?
F3 Zn1 N1 89.85(6) . 2 ?
F1 Zn1 N1 90.15(6) . 2 ?
F3 Zn1 N1 89.85(6) . 4 ?
F1 Zn1 N1 90.15(6) . 4 ?
N1 Zn1 N1 90.0 2 4 ?
F3 Zn1 N1 89.85(6) . . ?
F1 Zn1 N1 90.15(6) . . ?
N1 Zn1 N1 179.70(11) 2 . ?
N1 Zn1 N1 90.0 4 . ?
F3 Zn1 N1 89.85(6) . 3 ?
F1 Zn1 N1 90.15(6) . 3 ?
N1 Zn1 N1 90.000(1) 2 3 ?
N1 Zn1 N1 179.70(11) 4 3 ?
N1 Zn1 N1 90.0 . 3 ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn1 121.0(2) . . ?
C5 N1 Zn1 121.1(2) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C6 121.4(3) . . ?
C2 C3 C6 121.0(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C10 118.9(3) . . ?
C7 C6 C3 120.8(4) . . ?
C10 C6 C3 120.3(3) . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C8 119.5(4) . 2_545 ?
C7 C8 C9 121.8(4) . 2_545 ?
C8 C8 C9 118.7(4) 2_545 2_545 ?
C10 C9 C8 120.7(4) . 2_545 ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 2_545 . ?
C9 C10 C6 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C6 C10 H10 119.7 . . ?
F2 Si1 F2 179.90(16) 2 . ?
F2 Si1 F2 90.002(1) 2 3 ?
F2 Si1 F2 89.998(1) . 3 ?
F2 Si1 F2 90.002(1) 2 4 ?
F2 Si1 F2 89.998(1) . 4 ?
F2 Si1 F2 179.90(16) 3 4 ?
F2 Si1 F3 89.95(8) 2 13_566 ?
F2 Si1 F3 89.95(8) . 13_566 ?
F2 Si1 F3 89.95(8) 3 13_566 ?
F2 Si1 F3 89.95(8) 4 13_566 ?
F2 Si1 F1 90.05(8) 2 . ?
F2 Si1 F1 90.05(8) . . ?
F2 Si1 F1 90.05(8) 3 . ?
F2 Si1 F1 90.05(8) 4 . ?
F3 Si1 F1 180.0 13_566 . ?
Si1 F1 Zn1 180.0 . . ?
Si1 F3 Zn1 180.0 13_565 . ?
O1 S1 C12 104.2(7) . . ?
O1 S1 C11 119.5(6) . . ?
C12 S1 C11 95.8(6) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 O2 H2A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C13 123.4(18) . . ?
O2 C14 H14A 106.5 . . ?
C13 C14 H14A 106.5 . . ?
O2 C14 H14B 106.5 . . ?
C13 C14 H14B 106.5 . . ?
H14A C14 H14B 106.5 . . ?

_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.54

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.057

_refine_diff_density_min         -1.075

_refine_diff_density_rms         0.089


# Attachment '- 2-ZnSiF6.cif'

data_e1257a
_database_code_depnum_ccdc_archive 'CCDC 798389'
#TrackingRef '- 2-ZnSiF6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 F6 N4 Si Zn, 4(C2 H2 Cl4)'
_chemical_formula_sum            'C52 H40 Cl16 F6 N4 Si Zn'
_chemical_formula_weight         1495.54

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/ncc
_symmetry_space_group_name_Hall  '-P 4a 2ac'

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

_cell_length_a                   19.9188(3)
_cell_length_b                   19.9188(3)
_cell_length_c                   15.2892(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6066.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2398
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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            15382
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3429
_reflns_number_gt                2381
_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 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^)+(0.0757P)^2^+10.7597P] 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_number_reflns         3429
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Zn1 Zn 0.2500 0.2500 0.60058(5) 0.0131(2) Uani 1 4 d S . .
Si1 Si 0.2500 0.2500 0.35143(12) 0.0116(4) Uani 1 4 d S . .
F1 F 0.2500 0.2500 0.4634(2) 0.0186(9) Uani 1 4 d S . .
F2 F 0.31694(11) 0.19908(12) 0.35142(14) 0.0246(5) Uani 1 1 d . . .
F3 F 0.2500 0.2500 0.2400(2) 0.0174(9) Uani 1 4 d S . .
N1 N 0.35687(15) 0.24808(15) 0.60118(19) 0.0162(6) Uani 1 1 d . . .
C1 C 0.39036(18) 0.21852(19) 0.6671(2) 0.0197(8) Uani 1 1 d . . .
H1 H 0.3654 0.1983 0.7130 0.024 Uiso 1 1 calc R . .
C2 C 0.45966(19) 0.2164(2) 0.6707(3) 0.0222(8) Uani 1 1 d . . .
H2 H 0.4815 0.1939 0.7176 0.027 Uiso 1 1 calc R . .
C3 C 0.49740(18) 0.2473(2) 0.6054(2) 0.0194(8) Uani 1 1 d . . .
C4 C 0.46202(18) 0.2779(2) 0.5371(2) 0.0220(8) Uani 1 1 d . . .
H4 H 0.4856 0.2993 0.4908 0.026 Uiso 1 1 calc R . .
C5 C 0.39259(18) 0.27688(19) 0.5371(2) 0.0196(8) Uani 1 1 d . . .
H5 H 0.3693 0.2974 0.4899 0.024 Uiso 1 1 calc R . .
C6 C 0.57118(19) 0.2479(2) 0.6085(2) 0.0201(8) Uani 1 1 d . . .
C7 C 0.60719(19) 0.1921(2) 0.6376(3) 0.0236(9) Uani 1 1 d . . .
H7 H 0.5837 0.1530 0.6559 0.028 Uiso 1 1 calc R . .
C8 C 0.6770(2) 0.1928(2) 0.6402(3) 0.0260(9) Uani 1 1 d . . .
H8 H 0.7006 0.1540 0.6595 0.031 Uiso 1 1 calc R . .
C9 C 0.71271(19) 0.2498(2) 0.6148(2) 0.0209(8) Uani 1 1 d . . .
C10 C 0.67651(19) 0.3058(2) 0.5867(3) 0.0234(9) Uani 1 1 d . . .
H10 H 0.6999 0.3454 0.5704 0.028 Uiso 1 1 calc R . .
C11 C 0.60719(19) 0.3045(2) 0.5822(3) 0.0241(9) Uani 1 1 d . . .
H11 H 0.5838 0.3427 0.5608 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.31693(8) 0.52270(8) 0.34769(10) 0.0605(4) Uani 1 1 d . . .
Cl2 Cl 0.39971(7) 0.45570(6) 0.21492(8) 0.0438(3) Uani 1 1 d . . .
C12 C 0.3764(3) 0.4566(3) 0.3308(5) 0.0633(17) Uani 1 1 d . . .
H12 H 0.3551 0.4128 0.3463 0.076 Uiso 1 1 calc R . .
C13 C 0.4350(4) 0.4658(4) 0.3830(4) 0.0670(18) Uani 1 1 d . . .
H13 H 0.4540 0.5113 0.3708 0.080 Uiso 1 1 calc R . .
Cl3 Cl 0.40935(8) 0.46219(8) 0.49625(9) 0.0572(4) Uani 1 1 d . . .
Cl4 Cl 0.49715(7) 0.40485(8) 0.36121(9) 0.0514(4) Uani 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 0.0106(3) 0.0106(3) 0.0180(4) 0.000 0.000 0.000
Si1 0.0103(5) 0.0103(5) 0.0141(8) 0.000 0.000 0.000
F1 0.0222(14) 0.0222(14) 0.0113(18) 0.000 0.000 0.000
F2 0.0200(11) 0.0286(13) 0.0252(11) 0.0004(10) 0.0005(9) 0.0131(9)
F3 0.0202(13) 0.0202(13) 0.0118(18) 0.000 0.000 0.000
N1 0.0106(14) 0.0145(15) 0.0236(15) 0.0013(13) 0.0011(12) 0.0012(12)
C1 0.0132(18) 0.023(2) 0.0229(18) 0.0047(15) 0.0023(15) 0.0006(15)
C2 0.0146(19) 0.026(2) 0.0256(19) 0.0049(16) -0.0022(15) 0.0011(16)
C3 0.0117(17) 0.023(2) 0.0238(18) 0.0008(16) 0.0000(15) -0.0015(16)
C4 0.0154(19) 0.027(2) 0.0235(19) 0.0035(16) 0.0026(15) -0.0028(16)
C5 0.0128(18) 0.0220(19) 0.0240(18) 0.0032(15) 0.0016(15) -0.0004(15)
C6 0.0117(17) 0.028(2) 0.0209(17) 0.0011(16) 0.0013(14) 0.0005(16)
C7 0.0115(18) 0.027(2) 0.032(2) 0.0060(17) 0.0003(16) -0.0039(15)
C8 0.0150(19) 0.033(2) 0.030(2) 0.0061(18) 0.0007(17) 0.0070(17)
C9 0.0125(19) 0.029(2) 0.0215(17) -0.0001(17) -0.0003(14) -0.0014(17)
C10 0.0147(19) 0.022(2) 0.034(2) -0.0032(17) 0.0033(17) -0.0023(16)
C11 0.0144(19) 0.025(2) 0.033(2) -0.0016(17) 0.0010(17) 0.0018(15)
Cl1 0.0654(10) 0.0503(9) 0.0658(9) -0.0147(7) -0.0044(7) 0.0187(7)
Cl2 0.0531(8) 0.0447(7) 0.0337(6) 0.0002(5) -0.0002(5) -0.0075(6)
C12 0.061(4) 0.048(4) 0.081(5) -0.008(3) -0.003(3) -0.003(3)
C13 0.067(4) 0.060(4) 0.074(4) -0.007(3) -0.001(4) 0.006(3)
Cl3 0.0636(10) 0.0732(10) 0.0347(6) -0.0084(7) 0.0065(6) -0.0122(8)
Cl4 0.0422(8) 0.0587(9) 0.0532(8) -0.0029(6) 0.0006(6) 0.0051(6)

_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
Zn1 F1 2.097(4) . ?
Zn1 N1 2.129(3) 3 ?
Zn1 N1 2.129(3) 2 ?
Zn1 N1 2.129(3) . ?
Zn1 N1 2.129(3) 4 ?
Zn1 F3 2.131(4) 13_566 ?
Si1 F2 1.675(2) 3 ?
Si1 F2 1.675(2) 2 ?
Si1 F2 1.675(2) 4 ?
Si1 F2 1.675(2) . ?
Si1 F3 1.704(4) . ?
Si1 F1 1.712(4) . ?
F3 Zn1 2.131(4) 13_565 ?
N1 C5 1.339(5) . ?
N1 C1 1.344(5) . ?
C1 C2 1.382(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(5) . ?
C3 C6 1.470(5) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.395(5) . ?
C6 C7 1.396(5) . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(5) . ?
C9 C9 1.486(7) 2_655 ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
Cl1 C12 1.789(7) . ?
Cl2 C12 1.832(7) . ?
C12 C13 1.425(9) . ?
C12 H12 1.0000 . ?
C13 Cl4 1.766(7) . ?
C13 Cl3 1.807(7) . ?
C13 H13 1.0000 . ?

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
F1 Zn1 N1 90.25(8) . 3 ?
F1 Zn1 N1 90.25(8) . 2 ?
N1 Zn1 N1 90.000(1) 3 2 ?
F1 Zn1 N1 90.25(8) . . ?
N1 Zn1 N1 89.997(1) 3 . ?
N1 Zn1 N1 179.51(16) 2 . ?
F1 Zn1 N1 90.25(8) . 4 ?
N1 Zn1 N1 179.51(16) 3 4 ?
N1 Zn1 N1 89.998(1) 2 4 ?
N1 Zn1 N1 90.000(1) . 4 ?
F1 Zn1 F3 180.0 . 13_566 ?
N1 Zn1 F3 89.75(8) 3 13_566 ?
N1 Zn1 F3 89.75(8) 2 13_566 ?
N1 Zn1 F3 89.75(8) . 13_566 ?
N1 Zn1 F3 89.75(8) 4 13_566 ?
F2 Si1 F2 90.0 3 2 ?
F2 Si1 F2 180.00(19) 3 4 ?
F2 Si1 F2 90.000(1) 2 4 ?
F2 Si1 F2 89.998(1) 3 . ?
F2 Si1 F2 180.00(19) 2 . ?
F2 Si1 F2 90.0 4 . ?
F2 Si1 F3 90.00(9) 3 . ?
F2 Si1 F3 90.00(9) 2 . ?
F2 Si1 F3 90.00(9) 4 . ?
F2 Si1 F3 90.00(9) . . ?
F2 Si1 F1 90.00(9) 3 . ?
F2 Si1 F1 90.00(9) 2 . ?
F2 Si1 F1 90.00(9) 4 . ?
F2 Si1 F1 90.00(9) . . ?
F3 Si1 F1 180.000(1) . . ?
Si1 F1 Zn1 180.0 . . ?
Si1 F3 Zn1 180.0 . 13_565 ?
C5 N1 C1 118.1(3) . . ?
C5 N1 Zn1 121.4(2) . . ?
C1 N1 Zn1 120.5(2) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.1(3) . . ?
C2 C3 C6 121.4(3) . . ?
C4 C3 C6 121.5(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C11 C6 C7 118.1(4) . . ?
C11 C6 C3 120.8(4) . . ?
C7 C6 C3 121.1(3) . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 C9 120.9(4) . 2_655 ?
C8 C9 C9 120.9(4) . 2_655 ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C13 C12 Cl1 111.5(5) . . ?
C13 C12 Cl2 109.6(5) . . ?
Cl1 C12 Cl2 108.3(4) . . ?
C13 C12 H12 109.1 . . ?
Cl1 C12 H12 109.1 . . ?
Cl2 C12 H12 109.1 . . ?
C12 C13 Cl4 112.4(5) . . ?
C12 C13 Cl3 107.5(5) . . ?
Cl4 C13 Cl3 110.6(4) . . ?
C12 C13 H13 108.8 . . ?
Cl4 C13 H13 108.8 . . ?
Cl3 C13 H13 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.112