# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Norimitsu Tohnai'
_publ_contact_author_address     
;Department of Material and Life Science
Graduate School of Engineering,
Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN
;
_publ_contact_author_email       tohnai@molrec.mls.eng.oasaka-u.ac.jp
_publ_contact_author_phone       '+81-6-6879-7404 '
_publ_contact_author_fax         '+81-6-6879-7404 '
loop_
_publ_author_name
_publ_author_address
'Yuji Mizobe'
;Department of Material and Life Science
Graduate School of Engineering,
Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN
;
H.Ito
;Department of Material and Life Science
Graduate School of Engineering,
Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN
;
I.Hisaki
;Department of Material and Life Science
Graduate School of Engineering,
Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN
;
M.Miyata
;Department of Material and Life Science
Graduate School of Engineering,
Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN
;
Y.Hasegawa
;Department of Material and Life Science
Graduate School of Engineering,
Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN
;
N.Tohnai
;Department of Material and Life Science
Graduate School of Engineering,
Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN
;

_publ_section_title              
;
A Novel Strategy for Fluorescence Enhancement in the
Solid-State: Affording Rigidity to Fluorophores Packing
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan.
Single Crystal Structure Analysis Software. Version 1.10.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;

#------------------------------------------------------------------------------
data_ads_ben2
_database_code_depnum_ccdc_archive 'CCDC 285636'

_audit_creation_date             'Wed Mar 1 21:56:30 2006'
_audit_creation_method           'by teXsan'
_audit_update_record             ?
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C14 H15 N O3 S '
_chemical_formula_moiety         ?
_chemical_formula_weight         277.34
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   5.7176(8)
_cell_length_b                   7.2690(8)
_cell_length_c                   14.901(2)
_cell_angle_alpha                78.13(1)
_cell_angle_beta                 84.33(1)
_cell_angle_gamma                88.32(1)
_cell_volume                     603.0(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5697
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      68.2
_cell_measurement_temperature    93.2
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_T_max  0.615
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5291
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_theta_max         68.25
_diffrn_measured_fraction_theta_max 0.9151
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.9151
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             1996
_reflns_number_gt                1933
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2420
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         1996
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   3.680
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0005
_refine_diff_density_max         1.09
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.333 0.557
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S 0.1425(1) 0.21176(9) 0.62748(5) 0.0095(3) Uani 1.00 d . . .
O(1) O 0.3961(4) 0.2309(3) 0.6247(2) 0.0179(7) Uani 1.00 d . . .
O(2) O 0.0724(4) 0.0682(3) 0.5796(1) 0.0142(6) Uani 1.00 d . . .
O(3) O 0.0241(4) 0.3911(3) 0.5964(1) 0.0122(6) Uani 1.00 d . . .
N(1) N 0.2950(5) -0.2738(4) 0.5432(2) 0.0134(7) Uani 1.00 d . . .
C(1) C 0.1684(6) 0.1513(4) 0.8135(2) 0.0114(8) Uani 1.00 d . . .
C(2) C 0.0348(6) 0.1326(4) 0.7452(2) 0.0101(8) Uani 1.00 d . . .
C(3) C -0.1902(6) 0.0452(4) 0.7645(2) 0.0116(8) Uani 1.00 d . . .
C(4) C -0.2727(5) -0.0250(4) 0.8527(2) 0.0100(8) Uani 1.00 d . . .
C(5) C -0.2188(6) -0.0886(4) 1.0198(2) 0.0098(8) Uani 1.00 d . . .
C(6) C 0.0851(6) 0.0791(4) 0.9073(2) 0.0106(8) Uani 1.00 d . . .
C(7) C -0.1392(6) -0.0135(4) 0.9282(2) 0.0086(8) Uani 1.00 d . . .
C(8) C 0.5071(6) -0.3001(5) 0.5960(2) 0.0158(9) Uani 1.00 d . . .
C(9) C 0.4468(6) -0.3569(4) 0.6992(2) 0.0117(8) Uani 1.00 d . . .
C(10) C 0.2341(6) -0.3131(4) 0.7440(2) 0.0109(8) Uani 1.00 d . . .
C(11) C 0.1932(6) -0.3640(4) 0.8398(3) 0.0163(9) Uani 1.00 d . . .
C(12) C 0.3649(6) -0.4577(4) 0.8908(2) 0.0143(8) Uani 1.00 d . . .
C(13) C 0.5778(6) -0.5045(4) 0.8476(2) 0.0150(9) Uani 1.00 d . . .
C(14) C 0.6175(6) -0.4556(4) 0.7516(2) 0.0134(8) Uani 1.00 d . . .
H(1) H 0.3181 0.2109 0.7988 0.0122 Uiso 1.00 calc . . .
H(2) H -0.2813 0.0370 0.7153 0.0112 Uiso 1.00 calc . . .
H(3) H -0.4232 -0.0826 0.8651 0.0105 Uiso 1.00 calc . . .
H(4) H -0.3678 -0.1504 1.0339 0.0104 Uiso 1.00 calc . . .
H(5) H 0.5890 -0.1858 0.5833 0.0167 Uiso 1.00 calc . . .
H(6) H 0.6017 -0.3961 0.5765 0.0167 Uiso 1.00 calc . . .
H(7) H 0.1149 -0.2498 0.7086 0.0137 Uiso 1.00 calc . . .
H(8) H 0.0453 -0.3351 0.8703 0.0179 Uiso 1.00 calc . . .
H(9) H 0.3360 -0.4906 0.9559 0.0160 Uiso 1.00 calc . . .
H(10) H 0.6966 -0.5678 0.8830 0.0168 Uiso 1.00 calc . . .
H(11) H 0.7626 -0.4893 0.7216 0.0169 Uiso 1.00 calc . . .
H(12) H 0.2227 -0.1682 0.5593 0.0081 Uiso 1.00 calc . . .
H(13) H 0.3396 -0.2993 0.4834 0.0081 Uiso 1.00 calc . . .
H(14) H 0.2049 -0.3873 0.5626 0.0081 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S(1) 0.0118(7) 0.0094(6) 0.0074(6) 0.0019(4) -0.0006(3) -0.0024(4)
O(1) 0.015(1) 0.024(1) 0.015(1) -0.0009(10) -0.0026(9) -0.005(1)
O(2) 0.025(1) 0.012(1) 0.006(1) 0.0015(9) -0.0008(9) -0.0024(9)
O(3) 0.018(1) 0.012(1) 0.005(1) 0.0019(9) -0.0010(8) 0.0000(9)
N(1) 0.018(2) 0.010(1) 0.014(1) 0.001(1) -0.001(1) -0.006(1)
C(1) 0.011(2) 0.009(1) 0.015(2) 0.000(1) -0.001(1) -0.003(1)
C(2) 0.013(2) 0.009(1) 0.009(1) 0.004(1) 0.001(1) -0.005(1)
C(3) 0.012(2) 0.010(1) 0.015(2) 0.003(1) -0.006(1) -0.007(1)
C(4) 0.009(2) 0.010(1) 0.012(2) 0.001(1) 0.000(1) -0.004(1)
C(5) 0.008(2) 0.010(1) 0.013(2) 0.000(1) 0.000(1) -0.007(1)
C(6) 0.008(2) 0.010(1) 0.015(2) 0.004(1) -0.002(1) -0.005(1)
C(7) 0.012(2) 0.007(1) 0.007(1) 0.003(1) 0.002(1) -0.004(1)
C(8) 0.013(2) 0.020(2) 0.016(2) 0.001(1) 0.001(1) -0.006(1)
C(9) 0.019(2) 0.007(1) 0.010(2) -0.001(1) -0.001(1) -0.003(1)
C(10) 0.015(2) 0.009(1) 0.008(2) 0.002(1) -0.003(1) -0.001(1)
C(11) 0.017(2) 0.012(1) 0.020(2) 0.004(1) 0.004(1) -0.007(1)
C(12) 0.020(2) 0.011(1) 0.012(2) -0.002(1) -0.001(1) -0.002(1)
C(13) 0.021(2) 0.010(1) 0.015(2) 0.000(1) -0.005(1) -0.003(1)
C(14) 0.015(2) 0.011(1) 0.015(2) 0.001(1) -0.001(1) -0.006(1)
#------------------------------------------------------------------------------
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) O(1) 1.457(3) . . yes
S(1) O(2) 1.465(2) . . yes
S(1) O(3) 1.461(2) . . yes
S(1) C(2) 1.783(3) . . yes
N(1) C(8) 1.496(4) . . yes
C(1) C(2) 1.361(4) . . yes
C(1) C(6) 1.428(5) . . yes
C(2) C(3) 1.429(4) . . yes
C(3) C(4) 1.352(5) . . yes
C(4) C(7) 1.437(4) . . yes
C(5) C(6) 1.403(4) . 2_557 yes
C(5) C(7) 1.398(5) . . yes
C(6) C(7) 1.442(5) . . yes
C(8) C(9) 1.516(4) . . yes
C(9) C(10) 1.389(5) . . yes
C(9) C(14) 1.398(5) . . yes
C(10) C(11) 1.397(5) . . yes
C(11) C(12) 1.378(5) . . yes
C(12) C(13) 1.387(6) . . yes
C(13) C(14) 1.399(5) . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) S(1) O(2) 113.6(1) . 1_555 1_555 yes
O(1) S(1) O(3) 112.6(1) . 1_555 1_555 yes
O(1) S(1) C(2) 107.1(1) . 1_555 1_555 yes
O(2) S(1) O(3) 111.4(1) . 1_555 1_555 yes
O(2) S(1) C(2) 105.5(1) . 1_555 1_555 yes
O(3) S(1) C(2) 106.1(1) . 1_555 1_555 yes
C(2) C(1) C(6) 119.6(3) . 1_555 1_555 yes
S(1) C(2) C(1) 120.2(3) . 1_555 1_555 yes
S(1) C(2) C(3) 117.9(2) . 1_555 1_555 yes
C(1) C(2) C(3) 121.9(3) . 1_555 1_555 yes
C(2) C(3) C(4) 119.6(3) . 1_555 1_555 yes
C(3) C(4) C(7) 121.5(3) . 1_555 1_555 yes
C(6) C(5) C(7) 121.9(3) . 2_557 2_557 yes
C(1) C(6) C(5) 122.1(3) . 1_555 2_557 yes
C(1) C(6) C(7) 119.4(3) . 1_555 1_555 yes
C(5) C(6) C(7) 118.5(3) . 2_557 2_557 yes
C(4) C(7) C(5) 122.4(3) . 1_555 1_555 yes
C(4) C(7) C(6) 118.0(3) . 1_555 1_555 yes
C(5) C(7) C(6) 119.6(3) . 1_555 1_555 yes
N(1) C(8) C(9) 113.1(3) . 1_555 1_555 yes
C(8) C(9) C(10) 123.5(3) . 1_555 1_555 yes
C(8) C(9) C(14) 117.7(3) . 1_555 1_555 yes
C(10) C(9) C(14) 118.8(3) . 1_555 1_555 yes
C(9) C(10) C(11) 120.5(3) . 1_555 1_555 yes
C(10) C(11) C(12) 120.0(3) . 1_555 1_555 yes
C(11) C(12) C(13) 120.5(3) . 1_555 1_555 yes
C(12) C(13) C(14) 119.4(3) . 1_555 1_555 yes
C(9) C(14) C(13) 120.6(3) . 1_555 1_555 yes
#------------------------------------------------------------------------------
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
S(1) C(2) C(1) C(6) -176.9(2) 1_555 1_555 1_555 1_555 yes
S(1) C(2) C(3) C(4) 176.7(2) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(2) C(1) 18.2(3) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(2) C(3) -160.0(2) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(2) C(1) 139.5(2) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(2) C(3) -38.7(3) 1_555 1_555 1_555 1_555 yes
O(3) S(1) C(2) C(1) -102.2(3) 1_555 1_555 1_555 1_555 yes
O(3) S(1) C(2) C(3) 79.6(2) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(9) C(10) -26.2(4) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(9) C(14) 155.0(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -1.4(4) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(7) -178.4(3) 1_555 1_555 2_557 2_557 yes
C(1) C(6) C(7) C(4) -1.5(4) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(7) C(5) 178.4(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) 177.7(3) 1_555 1_555 1_555 2_557 yes
C(2) C(1) C(6) C(7) 0.3(4) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(7) 0.1(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 1.2(4) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(7) C(5) -178.6(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(7) C(6) 1.2(4) 1_555 1_555 1_555 1_555 yes
C(4) C(7) C(5) C(6) 179.0(3) 1_555 1_555 1_555 2_557 yes
C(4) C(7) C(6) C(5) -179.0(3) 1_555 1_555 1_555 2_557 yes
C(8) C(9) C(10) C(11) -177.7(3) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(14) C(13) 176.9(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) 0.3(5) 1_555 1_555 1_555 1_555 yes
C(9) C(14) C(13) C(12) 1.4(4) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(14) C(13) -2.0(4) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) -0.8(5) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(9) C(14) 1.1(4) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 0.0(4) 1_555 1_555 1_555 1_555 yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) N(1) 2.883(4) . 2_656 ?
O(1) C(8) 3.217(4) . 2_656 ?
O(1) C(3) 3.374(4) . 1_655 ?
O(1) C(8) 3.418(4) . 1_565 ?
O(1) C(9) 3.433(4) . 1_565 ?
O(1) C(14) 3.576(4) . 1_565 ?
O(2) N(1) 2.886(4) . . ?
O(2) O(2) 2.950(4) . 2_556 ?
O(2) N(1) 3.073(4) . 2_556 ?
O(2) C(10) 3.470(4) . . ?
O(2) C(8) 3.557(4) . 2_656 ?
O(2) C(8) 3.586(4) . . ?
O(3) N(1) 2.854(4) . 1_565 ?
O(3) O(3) 3.016(4) . 2_566 ?
O(3) N(1) 3.155(3) . 2_556 ?
O(3) C(14) 3.440(4) . 1_465 ?
C(1) C(4) 3.467(4) . 1_655 ?
C(1) C(12) 3.529(4) . 1_565 ?
C(2) C(10) 3.405(4) . . ?
C(3) C(10) 3.546(4) . . ?
C(4) C(5) 3.486(5) . 2_457 ?
C(4) C(11) 3.593(4) . . ?
C(5) C(12) 3.388(4) . 2_547 ?
C(5) C(5) 3.488(6) . 2_457 ?
C(6) C(11) 3.586(4) . . ?
C(7) C(11) 3.526(4) . . ?
#------------------------------------------------------------------------------


#------------------------------------------------------------------------------
data_nBu
_database_code_depnum_ccdc_archive 'CCDC 290296'

_audit_creation_date             'Wed Mar 1 22:00:39 2006'
_audit_creation_method           'by teXsan'
_audit_update_record             ?
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C22 H32 N2 O6 S2 '
_chemical_formula_moiety         ?
_chemical_formula_weight         484.62
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a                   5.650(1)
_cell_length_b                   14.764(2)
_cell_length_c                   29.267(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.34(1)
_cell_angle_gamma                90
_cell_volume                     2434.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6748
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      68.3
_cell_measurement_temperature    213.2
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_T_max  0.851
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7864
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_theta_max         68.25
_diffrn_measured_fraction_theta_max 0.8323
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.8323
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             3703
_reflns_number_gt                2462
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.1804
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3703
_refine_ls_number_parameters     289
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0006
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.333 0.557
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S 0.2361(2) 0.36671(9) 0.56224(4) 0.0289(3) Uani 1.00 d . . .
S(2) S 0.3202(2) 0.38388(9) 0.93422(4) 0.0269(3) Uani 1.00 d . . .
O(1) O 0.1109(6) 0.2845(2) 0.5471(1) 0.038(1) Uani 1.00 d . . .
O(2) O 0.4919(6) 0.3596(3) 0.5606(1) 0.052(1) Uani 1.00 d . . .
O(3) O 0.1345(7) 0.4469(2) 0.5395(1) 0.040(1) Uani 1.00 d . . .
O(4) O 0.4324(6) 0.4689(2) 0.9489(1) 0.037(1) Uani 1.00 d . . .
O(5) O 0.0651(6) 0.3842(3) 0.9369(1) 0.046(1) Uani 1.00 d . . .
O(6) O 0.4403(6) 0.3071(2) 0.9563(1) 0.038(1) Uani 1.00 d . . .
N(1) N 0.2617(7) 0.6350(3) 0.5194(1) 0.035(1) Uani 1.00 d . . .
N(2) N 0.3394(7) 0.1199(3) 0.5227(1) 0.032(1) Uani 1.00 d . . .
C(1) C 0.3538(9) 0.3500(3) 0.6542(2) 0.027(1) Uani 1.00 d . . .
C(2) C 0.1888(8) 0.3795(4) 0.6215(2) 0.027(1) Uani 1.00 d . . .
C(3) C -0.0264(9) 0.4202(4) 0.6332(2) 0.035(1) Uani 1.00 d . . .
C(4) C -0.0629(9) 0.4328(4) 0.6786(2) 0.038(2) Uani 1.00 d . . .
C(5) C 0.2016(9) 0.4004(3) 0.8419(2) 0.029(1) Uani 1.00 d . . .
C(6) C 0.3678(8) 0.3726(3) 0.8749(1) 0.026(1) Uani 1.00 d . . .
C(7) C 0.5823(9) 0.3316(4) 0.8630(2) 0.036(1) Uani 1.00 d . . .
C(8) C 0.6199(9) 0.3187(4) 0.8180(2) 0.039(2) Uani 1.00 d . . .
C(9) C 0.4840(9) 0.3331(4) 0.7361(2) 0.033(1) Uani 1.00 d . . .
C(10) C 0.0704(9) 0.4171(4) 0.7598(2) 0.030(1) Uani 1.00 d . . .
C(11) C 0.3196(8) 0.3607(3) 0.7016(2) 0.027(1) Uani 1.00 d . . .
C(12) C 0.1039(9) 0.4047(3) 0.7136(2) 0.027(1) Uani 1.00 d . . .
C(13) C 0.4485(9) 0.3453(3) 0.7826(2) 0.030(1) Uani 1.00 d . . .
C(14) C 0.2353(8) 0.3893(3) 0.7942(2) 0.025(1) Uani 1.00 d . . .
C(15) C 0.449(1) 0.6295(4) 0.5568(2) 0.045(2) Uani 1.00 d . . .
C(16) C 0.341(1) 0.6301(4) 0.6035(2) 0.056(2) Uani 1.00 d . . .
C(17) C 0.514(2) 0.6153(6) 0.6421(3) 0.082(3) Uani 1.00 d . . .
C(18) C 0.416(2) 0.6231(5) 0.6881(2) 0.080(2) Uani 1.00 d . . .
C(19) C 0.574(1) 0.1212(4) 0.5484(2) 0.041(2) Uani 1.00 d . . .
C(20) C 0.563(1) 0.1202(4) 0.5990(2) 0.043(2) Uani 1.00 d . . .
C(21) C 0.811(1) 0.1298(6) 0.6243(2) 0.075(3) Uani 1.00 d . . .
C(22) C 0.814(2) 0.1199(6) 0.6748(3) 0.092(3) Uani 1.00 d . . .
H(1) H 0.4942 0.3221 0.6447 0.0323 Uiso 1.00 calc . . .
H(2) H -0.1435 0.4381 0.6091 0.0395 Uiso 1.00 calc . . .
H(3) H -0.2088 0.4604 0.6866 0.0437 Uiso 1.00 calc . . .
H(4) H 0.0604 0.4285 0.8501 0.0345 Uiso 1.00 calc . . .
H(5) H 0.6988 0.3124 0.8866 0.0438 Uiso 1.00 calc . . .
H(6) H 0.7658 0.2914 0.8099 0.0430 Uiso 1.00 calc . . .
H(7) H 0.6265 0.3040 0.7279 0.0354 Uiso 1.00 calc . . .
H(8) H -0.0740 0.4443 0.7674 0.0346 Uiso 1.00 calc . . .
H(9) H 0.5422 0.5760 0.5539 0.0508 Uiso 1.00 calc . . .
H(10) H 0.5538 0.6809 0.5555 0.0508 Uiso 1.00 calc . . .
H(11) H 0.2601 0.6854 0.6073 0.0676 Uiso 1.00 calc . . .
H(12) H 0.2236 0.5815 0.6031 0.0676 Uiso 1.00 calc . . .
H(13) H 0.5976 0.5557 0.6402 0.0970 Uiso 1.00 calc . . .
H(14) H 0.6501 0.6588 0.6414 0.0970 Uiso 1.00 calc . . .
H(15) H 0.3410 0.6808 0.6900 0.1045 Uiso 1.00 calc . . .
H(16) H 0.2888 0.5776 0.6888 0.1045 Uiso 1.00 calc . . .
H(17) H 0.5243 0.6135 0.7129 0.1045 Uiso 1.00 calc . . .
H(18) H 0.6633 0.0702 0.5398 0.0510 Uiso 1.00 calc . . .
H(19) H 0.6551 0.1752 0.5404 0.0510 Uiso 1.00 calc . . .
H(20) H 0.4670 0.1689 0.6081 0.0497 Uiso 1.00 calc . . .
H(21) H 0.4950 0.0644 0.6080 0.0497 Uiso 1.00 calc . . .
H(22) H 0.9160 0.0847 0.6123 0.0962 Uiso 1.00 calc . . .
H(23) H 0.8760 0.1880 0.6178 0.0962 Uiso 1.00 calc . . .
H(24) H 0.7163 0.1626 0.6874 0.1107 Uiso 1.00 calc . . .
H(25) H 0.7535 0.0592 0.6818 0.1107 Uiso 1.00 calc . . .
H(26) H 0.9711 0.1231 0.6891 0.1107 Uiso 1.00 calc . . .
H(27) H 0.1697 0.5567 0.5196 0.0521 Uiso 1.00 calc . . .
H(28) H 0.1664 0.6981 0.5169 0.0521 Uiso 1.00 calc . . .
H(29) H 0.3215 0.6370 0.4890 0.0521 Uiso 1.00 calc . . .
H(30) H 0.2221 0.1584 0.5238 0.0521 Uiso 1.00 calc . . .
H(31) H 0.3366 0.1194 0.4903 0.0521 Uiso 1.00 calc . . .
H(32) H 0.2769 0.0556 0.5323 0.0521 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S(1) 0.0337(7) 0.0387(7) 0.0142(5) 0.0000(5) 0.0012(5) -0.0002(5)
S(2) 0.0313(7) 0.0359(6) 0.0133(5) -0.0034(5) 0.0002(5) 0.0006(5)
O(1) 0.050(2) 0.038(2) 0.025(2) -0.001(2) -0.004(2) -0.007(2)
O(2) 0.031(2) 0.107(4) 0.018(2) 0.003(2) 0.003(2) -0.001(2)
O(3) 0.063(3) 0.033(2) 0.022(2) -0.003(2) -0.003(2) 0.007(2)
O(4) 0.051(2) 0.038(2) 0.023(2) -0.009(2) 0.002(2) -0.007(2)
O(5) 0.029(2) 0.089(3) 0.021(2) -0.005(2) 0.006(2) 0.000(2)
O(6) 0.050(2) 0.045(2) 0.020(2) 0.005(2) -0.002(2) 0.007(2)
N(1) 0.044(3) 0.041(2) 0.021(2) -0.003(2) 0.006(2) -0.002(2)
N(2) 0.036(3) 0.036(2) 0.025(2) 0.004(2) 0.003(2) 0.002(2)
C(1) 0.033(3) 0.032(3) 0.017(2) 0.003(2) 0.004(2) -0.004(2)
C(2) 0.027(3) 0.033(2) 0.021(2) -0.002(2) 0.008(2) -0.004(2)
C(3) 0.032(3) 0.054(3) 0.017(3) 0.007(2) -0.013(2) 0.007(2)
C(4) 0.037(3) 0.056(3) 0.021(3) 0.016(2) 0.007(3) 0.009(2)
C(5) 0.031(3) 0.035(3) 0.022(3) 0.004(2) 0.006(2) 0.001(2)
C(6) 0.027(2) 0.033(2) 0.019(2) -0.002(2) 0.007(2) 0.001(2)
C(7) 0.033(3) 0.049(3) 0.024(3) 0.004(2) -0.001(3) 0.002(2)
C(8) 0.030(3) 0.065(4) 0.020(3) 0.010(2) 0.002(2) 0.005(2)
C(9) 0.031(3) 0.048(3) 0.018(3) 0.007(2) -0.003(2) 0.005(2)
C(10) 0.023(3) 0.048(3) 0.020(3) 0.004(2) 0.001(2) -0.003(2)
C(11) 0.027(3) 0.033(3) 0.021(3) -0.003(2) -0.004(2) 0.003(2)
C(12) 0.028(3) 0.035(3) 0.019(3) 0.005(2) 0.000(2) 0.001(2)
C(13) 0.033(3) 0.038(3) 0.020(3) 0.003(2) 0.006(2) -0.002(2)
C(14) 0.029(3) 0.033(3) 0.013(2) -0.003(2) -0.003(2) 0.001(2)
C(15) 0.062(4) 0.042(3) 0.032(3) 0.008(3) -0.001(3) -0.001(3)
C(16) 0.094(5) 0.045(3) 0.030(3) 0.010(3) 0.004(3) 0.009(3)
C(17) 0.113(7) 0.085(6) 0.045(4) 0.008(5) -0.006(4) -0.001(4)
C(18) 0.142(7) 0.061(4) 0.035(3) -0.013(5) -0.008(4) 0.008(4)
C(19) 0.055(4) 0.046(3) 0.024(3) 0.007(3) 0.011(3) 0.000(3)
C(20) 0.056(4) 0.047(3) 0.025(3) -0.005(3) -0.003(3) 0.006(3)
C(21) 0.092(6) 0.088(5) 0.046(4) 0.011(4) 0.006(4) 0.002(4)
C(22) 0.120(7) 0.101(6) 0.051(4) 0.007(6) -0.023(5) -0.002(5)
#------------------------------------------------------------------------------
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) O(1) 1.457(4) . . yes
S(1) O(2) 1.453(4) . . yes
S(1) O(3) 1.454(4) . . yes
S(1) C(2) 1.785(4) . . yes
S(2) O(4) 1.457(4) . . yes
S(2) O(5) 1.450(4) . . yes
S(2) O(6) 1.449(4) . . yes
S(2) C(6) 1.783(4) . . yes
N(1) C(15) 1.466(7) . . yes
N(2) C(19) 1.475(7) . . yes
C(1) C(2) 1.357(7) . . yes
C(1) C(11) 1.423(6) . . yes
C(2) C(3) 1.420(7) . . yes
C(3) C(4) 1.372(7) . . yes
C(4) C(12) 1.401(7) . . yes
C(5) C(6) 1.359(7) . . yes
C(5) C(14) 1.433(6) . . yes
C(6) C(7) 1.423(7) . . yes
C(7) C(8) 1.361(7) . . yes
C(8) C(13) 1.420(7) . . yes
C(9) C(11) 1.381(7) . . yes
C(9) C(13) 1.402(7) . . yes
C(10) C(12) 1.392(7) . . yes
C(10) C(14) 1.382(7) . . yes
C(11) C(12) 1.447(7) . . yes
C(13) C(14) 1.432(6) . . yes
C(15) C(16) 1.537(8) . . yes
C(16) C(17) 1.452(9) . . yes
C(17) C(18) 1.50(1) . . yes
C(19) C(20) 1.489(7) . . yes
C(20) C(21) 1.538(10) . . yes
C(21) C(22) 1.48(1) . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) S(1) O(2) 113.0(2) . 1_555 1_555 yes
O(1) S(1) O(3) 111.9(2) . 1_555 1_555 yes
O(1) S(1) C(2) 106.2(2) . 1_555 1_555 yes
O(2) S(1) O(3) 113.7(2) . 1_555 1_555 yes
O(2) S(1) C(2) 105.2(2) . 1_555 1_555 yes
O(3) S(1) C(2) 105.9(2) . 1_555 1_555 yes
O(4) S(2) O(5) 113.1(2) . 1_555 1_555 yes
O(4) S(2) O(6) 111.4(2) . 1_555 1_555 yes
O(4) S(2) C(6) 105.9(2) . 1_555 1_555 yes
O(5) S(2) O(6) 114.3(2) . 1_555 1_555 yes
O(5) S(2) C(6) 106.1(2) . 1_555 1_555 yes
O(6) S(2) C(6) 105.1(2) . 1_555 1_555 yes
C(2) C(1) C(11) 121.0(4) . 1_555 1_555 yes
S(1) C(2) C(1) 120.4(3) . 1_555 1_555 yes
S(1) C(2) C(3) 118.2(4) . 1_555 1_555 yes
C(1) C(2) C(3) 121.4(4) . 1_555 1_555 yes
C(2) C(3) C(4) 119.0(5) . 1_555 1_555 yes
C(3) C(4) C(12) 121.7(5) . 1_555 1_555 yes
C(6) C(5) C(14) 121.6(4) . 1_555 1_555 yes
S(2) C(6) C(5) 121.2(3) . 1_555 1_555 yes
S(2) C(6) C(7) 118.3(4) . 1_555 1_555 yes
C(5) C(6) C(7) 120.5(4) . 1_555 1_555 yes
C(6) C(7) C(8) 119.8(5) . 1_555 1_555 yes
C(7) C(8) C(13) 121.3(5) . 1_555 1_555 yes
C(11) C(9) C(13) 122.2(5) . 1_555 1_555 yes
C(12) C(10) C(14) 122.4(4) . 1_555 1_555 yes
C(1) C(11) C(9) 123.1(4) . 1_555 1_555 yes
C(1) C(11) C(12) 117.7(4) . 1_555 1_555 yes
C(9) C(11) C(12) 119.2(4) . 1_555 1_555 yes
C(4) C(12) C(10) 122.5(4) . 1_555 1_555 yes
C(4) C(12) C(11) 119.2(4) . 1_555 1_555 yes
C(10) C(12) C(11) 118.2(5) . 1_555 1_555 yes
C(8) C(13) C(9) 122.2(4) . 1_555 1_555 yes
C(8) C(13) C(14) 119.5(4) . 1_555 1_555 yes
C(9) C(13) C(14) 118.2(5) . 1_555 1_555 yes
C(5) C(14) C(10) 123.0(4) . 1_555 1_555 yes
C(5) C(14) C(13) 117.3(4) . 1_555 1_555 yes
C(10) C(14) C(13) 119.7(4) . 1_555 1_555 yes
N(1) C(15) C(16) 110.5(5) . 1_555 1_555 yes
C(15) C(16) C(17) 113.7(6) . 1_555 1_555 yes
C(16) C(17) C(18) 114.5(7) . 1_555 1_555 yes
N(2) C(19) C(20) 113.7(4) . 1_555 1_555 yes
C(19) C(20) C(21) 111.8(5) . 1_555 1_555 yes
C(20) C(21) C(22) 114.3(6) . 1_555 1_555 yes
#------------------------------------------------------------------------------
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
S(1) C(2) C(1) C(11) 179.2(4) 1_555 1_555 1_555 1_555 yes
S(1) C(2) C(3) C(4) -178.2(4) 1_555 1_555 1_555 1_555 yes
S(2) C(6) C(5) C(14) -178.2(4) 1_555 1_555 1_555 1_555 yes
S(2) C(6) C(7) C(8) 177.3(4) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(2) C(1) 96.8(4) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(2) C(3) -82.4(5) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(2) C(1) -23.3(5) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(2) C(3) 157.5(4) 1_555 1_555 1_555 1_555 yes
O(3) S(1) C(2) C(1) -144.0(4) 1_555 1_555 1_555 1_555 yes
O(3) S(1) C(2) C(3) 36.7(5) 1_555 1_555 1_555 1_555 yes
O(4) S(2) C(6) C(5) -94.9(4) 1_555 1_555 1_555 1_555 yes
O(4) S(2) C(6) C(7) 86.7(4) 1_555 1_555 1_555 1_555 yes
O(5) S(2) C(6) C(5) 25.6(5) 1_555 1_555 1_555 1_555 yes
O(5) S(2) C(6) C(7) -152.8(4) 1_555 1_555 1_555 1_555 yes
O(6) S(2) C(6) C(5) 147.1(4) 1_555 1_555 1_555 1_555 yes
O(6) S(2) C(6) C(7) -31.3(5) 1_555 1_555 1_555 1_555 yes
N(1) C(15) C(16) C(17) 173.9(6) 1_555 1_555 1_555 1_555 yes
N(2) C(19) C(20) C(21) -175.1(5) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 2.5(8) 1_555 1_555 1_555 1_555 yes
C(1) C(11) C(9) C(13) 179.2(5) 1_555 1_555 1_555 1_555 yes
C(1) C(11) C(12) C(4) 1.4(7) 1_555 1_555 1_555 1_555 yes
C(1) C(11) C(12) C(10) -178.8(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(11) C(9) -179.0(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(11) C(12) -0.4(7) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(12) -1.5(8) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(11) -1.5(7) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(12) C(10) 179.8(6) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(12) C(11) -0.4(8) 1_555 1_555 1_555 1_555 yes
C(4) C(12) C(10) C(14) 180.0(5) 1_555 1_555 1_555 1_555 yes
C(4) C(12) C(11) C(9) 180.0(5) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) -1.1(8) 1_555 1_555 1_555 1_555 yes
C(5) C(14) C(10) C(12) -179.0(5) 1_555 1_555 1_555 1_555 yes
C(5) C(14) C(13) C(8) -2.9(7) 1_555 1_555 1_555 1_555 yes
C(5) C(14) C(13) C(9) 179.5(5) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(14) C(10) -179.7(5) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(14) C(13) 1.8(7) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(13) -0.1(8) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(14) 0.1(7) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(13) C(9) 179.6(5) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(13) C(14) 2.1(8) 1_555 1_555 1_555 1_555 yes
C(8) C(13) C(9) C(11) -178.6(5) 1_555 1_555 1_555 1_555 yes
C(8) C(13) C(14) C(10) 178.6(5) 1_555 1_555 1_555 1_555 yes
C(9) C(11) C(12) C(10) -0.2(7) 1_555 1_555 1_555 1_555 yes
C(9) C(13) C(14) C(10) 0.9(7) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(13) C(14) -1.0(7) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(10) C(14) 0.2(7) 1_555 1_555 1_555 1_555 yes
C(12) C(10) C(14) C(13) -0.5(7) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(9) C(13) 0.7(7) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) 175.3(6) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) C(22) -174.1(6) 1_555 1_555 1_555 1_555 yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(1) N(1) 3.551(4) . 3_566 ?
O(1) N(2) 2.868(5) . . ?
O(1) N(1) 3.002(6) . 3_566 ?
O(1) O(6) 3.070(5) . 4_454 ?
O(1) C(19) 3.558(7) . . ?
O(2) N(1) 2.815(5) . 3_666 ?
O(2) C(3) 3.441(6) . 1_655 ?
O(2) C(15) 3.482(6) . 3_666 ?
O(2) C(19) 3.572(7) . . ?
O(3) N(1) 2.939(6) . . ?
O(3) N(1) 2.978(6) . 3_566 ?
O(3) O(3) 3.097(7) . 3_566 ?
O(3) C(15) 3.247(7) . . ?
O(3) C(16) 3.443(8) . . ?
O(4) N(2) 2.865(5) . 2_556 ?
O(4) O(4) 3.165(7) . 3_667 ?
O(4) N(2) 3.304(6) . 4_555 ?
O(4) C(19) 3.577(6) . 2_656 ?
O(4) C(21) 3.580(8) . 2_656 ?
O(5) N(2) 2.901(5) . 4_455 ?
O(5) C(19) 3.259(6) . 4_455 ?
O(5) C(7) 3.441(7) . 1_455 ?
O(6) N(1) 2.896(6) . 2_546 ?
O(6) N(2) 3.060(5) . 4_555 ?
O(6) C(15) 3.425(7) . 2_546 ?
O(6) C(16) 3.464(7) . 2_546 ?
C(1) C(4) 3.537(8) . 1_655 ?
C(4) C(9) 3.494(7) . 1_455 ?
C(5) C(8) 3.521(8) . 1_455 ?
C(8) C(10) 3.487(7) . 1_655 ?
C(9) C(10) 3.556(7) . 1_655 ?
#------------------------------------------------------------------------------