# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010

data_global

_journal_coden_Cambridge         440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
R.Kannappan
'Christophe Bucher'
'Eric Saint-Aman'
'Jean-Claude Moutet'
'Anne Milet'
'Mircea Oltean'
'Estelle Metay'
'Stephane Pellet-Rostaing'
'Marc Lemaire'
'Carole Chaix-Bauvais'

_publ_contact_author_name        'Christophe Bucher'
_publ_contact_author_email       christophe.bucher@ujf-grenoble.fr

_publ_section_title              
;
Viologen-based redox switchable anion binding receptors
;

# Attachment '- revised III _1Cl.cif'

data_Chlorure
_database_code_depnum_ccdc_archive 'CCDC 772917'
#TrackingRef '- revised III _1Cl.cif'

#------------------------------------------------------------------------------
_audit_creation_date             2010-01-28
_audit_creation_method           'by teXsan v1.8'

#------------------------------------------------------------------------------
_computing_data_collection       'Bruker Enraf Nonius kappa CCD'
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                   15.533(5)
_cell_length_b                   12.135(2)
_cell_length_c                   36.868(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.88(2)
_cell_angle_gamma                90
_cell_volume                     6846(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200.0
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.0
_cell_measurement_theta_max      0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
' -x, +y,1/2-z'
' -x, -y, -z'
' +x, -y,1/2+z'
'1/2+x,1/2+y, +z'
1/2-x,1/2+y,1/2-z
'1/2-x,1/2-y, -z'
1/2+x,1/2-y,1/2+z
#------------------------------------------------------------------------------

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      'not measured'
_chemical_formula_weight         673.37
_chemical_formula_analytical     ?
_chemical_formula_sum            'C28.10 H35.3 Cl4 N6 O3.55 S0.55 '
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             2808.80
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      200.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Bruker Enraf Nonius kappa CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'phi and omega scans'

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?

_diffrn_reflns_number            26459
_reflns_number_total             5915
_reflns_number_gt                3083
_reflns_threshold_expression     I>2.00\s(I)
_diffrn_reflns_av_R_equivalents  0.09282
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 224 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 240 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 32 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 48 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 24 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 4 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cl(1) 1.3888(1) 0.3438(1) 0.69147(4) 0.0308(4) 1.000 . Uani d ?
Cl(2) 1.0084(1) 0.3449(1) 0.61545(5) 0.0444(5) 1.000 . Uani d ?
Cl(3) 1.1307(1) 0.1896(2) 0.47839(5) 0.0484(5) 1.000 . Uani d ?
Cl(4) 1.2404(2) 0.0457(2) 0.6010(1) 0.107(1) 1.000 . Uani d ?
S(1) 0.3287(5) 0.2071(7) 0.2021(2) 0.149(3) 0.550 . Uani d ?
O(1) 0.7754(3) 0.5194(3) 0.3955(1) 0.036(1) 1.000 . Uani d ?
O(2) 1.4435(3) 0.2222(4) 0.8837(1) 0.054(2) 1.000 . Uani d ?
O(3) 0.1386(5) 0.1576(6) 0.0631(2) 0.026(2) 0.500 . Uiso d ?
O(4) 0.353(1) 0.104(2) 0.2062(5) 0.130(5) 0.550 . Uiso d ?
O(5) 1.260(2) 0.130(2) 0.1818(7) 0.082(7) 0.250 . Uiso d ?
O(6) 1.399(2) 0.119(2) 0.2318(7) 0.087(8) 0.250 . Uiso d ?
N(1) 0.7499(3) 0.6981(4) 0.3837(1) 0.036(2) 1.000 . Uani d ?
N(2) 0.8589(3) 0.5530(4) 0.4651(1) 0.032(1) 1.000 . Uani d ?
N(3) 0.9199(4) 0.0718(4) 0.5705(1) 0.041(2) 1.000 . Uani d ?
N(4) 1.0696(3) 0.0898(4) 0.6831(1) 0.035(1) 1.000 . Uani d ?
N(5) 1.4392(4) 0.1008(5) 0.8210(2) 0.040(2) 1.000 . Uani d ?
N(6) 1.5770(4) 0.1562(5) 0.9095(2) 0.048(2) 1.000 . Uani d ?
C(1) 0.7841(4) 0.6163(5) 0.4043(2) 0.031(2) 1.000 . Uani d ?
C(2) 0.8400(5) 0.6489(5) 0.4406(2) 0.038(2) 1.000 . Uani d ?
C(3) 0.9127(4) 0.4740(6) 0.4565(2) 0.039(2) 1.000 . Uani d ?
C(4) 0.9238(4) 0.3805(6) 0.4765(2) 0.038(2) 1.000 . Uani d ?
C(5) 0.8821(4) 0.3620(5) 0.5057(2) 0.032(2) 1.000 . Uani d ?
C(6) 0.8926(4) 0.2582(5) 0.5276(2) 0.034(2) 1.000 . Uani d ?
C(7) 0.9621(5) 0.1873(6) 0.5255(2) 0.045(2) 1.000 . Uani d ?
C(8) 0.9758(5) 0.0950(6) 0.5474(2) 0.049(2) 1.000 . Uani d ?
C(9) 0.8523(4) 0.1350(6) 0.5715(2) 0.046(2) 1.000 . Uani d ?
C(10) 0.8360(4) 0.2288(6) 0.5505(2) 0.041(2) 1.000 . Uani d ?
C(11) 0.8302(5) 0.4465(6) 0.5154(2) 0.040(2) 1.000 . Uani d ?
C(12) 0.8184(4) 0.5417(5) 0.4938(2) 0.037(2) 1.000 . Uani d ?
C(13) 0.9381(5) -0.0258(6) 0.5951(2) 0.045(2) 1.000 . Uani d ?
C(14) 1.0159(4) -0.0069(5) 0.6255(2) 0.040(2) 1.000 . Uani d ?
C(15) 0.9952(4) 0.0784(6) 0.6526(2) 0.040(2) 1.000 . Uani d ?
C(16) 1.0762(5) 0.0217(7) 0.7120(2) 0.059(2) 1.000 . Uani d ?
C(17) 1.1462(5) 0.0244(7) 0.7397(2) 0.057(2) 1.000 . Uani d ?
C(18) 1.2143(5) 0.1000(6) 0.7387(2) 0.044(2) 1.000 . Uani d ?
C(19) 1.2910(4) 0.1017(6) 0.7681(2) 0.037(2) 1.000 . Uani d ?
C(20) 1.2973(5) 0.0359(6) 0.7991(2) 0.050(2) 1.000 . Uani d ?
C(21) 1.3710(5) 0.0366(7) 0.8253(2) 0.054(2) 1.000 . Uani d ?
C(22) 1.4327(5) 0.1670(6) 0.7924(2) 0.057(2) 1.000 . Uani d ?
C(23) 1.3610(6) 0.1691(6) 0.7659(2) 0.062(2) 1.000 . Uani d ?
C(24) 1.2048(5) 0.1676(6) 0.7081(2) 0.051(2) 1.000 . Uani d ?
C(25) 1.1325(5) 0.1620(6) 0.6810(2) 0.044(2) 1.000 . Uani d ?
C(26) 1.5193(4) 0.0982(6) 0.8490(2) 0.042(2) 1.000 . Uani d ?
C(27) 1.5074(5) 0.1660(6) 0.8828(2) 0.040(2) 1.000 . Uani d ?
C(28) 0.403(1) 0.295(2) 0.2129(5) 0.079(5) 0.550 . Uiso d ?
C(29) 0.286(1) 0.219(2) 0.1536(6) 0.103(6) 0.550 . Uiso d ?
H(1) 0.7157 0.6840 0.3603 0.043 1.000 . Uiso c ?
H(2) 0.7591 0.7718 0.3922 0.043 1.000 . Uiso c ?
H(3) 1.6241 0.1096 0.9062 0.058 1.000 . Uiso c ?
H(4) 1.5793 0.1958 0.9319 0.058 1.000 . Uiso c ?
H(5) 0.8098 0.7027 0.4523 0.046 1.000 . Uiso c ?
H(6) 0.8935 0.6791 0.4359 0.046 1.000 . Uiso c ?
H(7) 0.9429 0.4841 0.4364 0.047 1.000 . Uiso c ?
H(8) 0.9619 0.3254 0.4700 0.046 1.000 . Uiso c ?
H(9) 1.0006 0.2029 0.5088 0.054 1.000 . Uiso c ?
H(10) 1.0242 0.0481 0.5462 0.059 1.000 . Uiso c ?
H(11) 0.8127 0.1154 0.5874 0.055 1.000 . Uiso c ?
H(12) 0.7861 0.2727 0.5520 0.049 1.000 . Uiso c ?
H(13) 0.8031 0.4396 0.5365 0.048 1.000 . Uiso c ?
H(14) 0.7812 0.5987 0.4997 0.045 1.000 . Uiso c ?
H(15) 0.8880 -0.0407 0.6059 0.054 1.000 . Uiso c ?
H(16) 0.9499 -0.0874 0.5808 0.054 1.000 . Uiso c ?
H(17) 1.0640 0.0179 0.6149 0.048 1.000 . Uiso c ?
H(18) 1.0307 -0.0743 0.6381 0.048 1.000 . Uiso c ?
H(19) 0.9449 0.0560 0.6622 0.048 1.000 . Uiso c ?
H(20) 0.9841 0.1472 0.6405 0.048 1.000 . Uiso c ?
H(21) 1.0307 -0.0299 0.7131 0.070 1.000 . Uiso c ?
H(22) 1.1491 -0.0249 0.7599 0.069 1.000 . Uiso c ?
H(23) 1.2497 -0.0102 0.8023 0.060 1.000 . Uiso c ?
H(24) 1.3742 -0.0084 0.8466 0.065 1.000 . Uiso c ?
H(25) 1.4799 0.2149 0.7904 0.068 1.000 . Uiso c ?
H(26) 1.3589 0.2175 0.7455 0.075 1.000 . Uiso c ?
H(27) 1.2495 0.2193 0.7058 0.061 1.000 . Uiso c ?
H(28) 1.1275 0.2103 0.6604 0.053 1.000 . Uiso c ?
H(29) 1.5321 0.0241 0.8562 0.051 1.000 . Uiso c ?
H(30) 1.5664 0.1280 0.8388 0.051 1.000 . Uiso c ?

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
Cl(1) 0.0299(8) 0.0285(8) 0.0327(8) 0.0007(7) 0.0014(7) -0.0001(7)
Cl(2) 0.046(1) 0.0355(9) 0.052(1) -0.0052(8) 0.0081(8) -0.0023(9)
Cl(3) 0.043(1) 0.061(1) 0.0383(9) 0.0050(9) -0.0011(8) -0.0072(9)
Cl(4) 0.077(2) 0.051(1) 0.204(3) -0.021(1) 0.054(2) -0.026(2)
S(1) 0.155(6) 0.146(6) 0.160(6) 0.008(5) 0.069(5) -0.037(5)
O(1) 0.042(3) 0.030(2) 0.036(2) -0.001(2) 0.004(2) -0.006(2)
O(2) 0.041(3) 0.052(3) 0.067(3) 0.012(3) -0.001(3) -0.010(3)
N(1) 0.034(3) 0.030(3) 0.039(3) -0.001(2) -0.006(3) 0.007(3)
N(2) 0.031(3) 0.037(3) 0.025(3) -0.011(3) -0.002(2) 0.002(3)
N(3) 0.044(3) 0.031(3) 0.039(3) -0.004(3) -0.015(3) -0.002(3)
N(4) 0.035(3) 0.034(3) 0.033(3) -0.016(3) -0.002(3) 0.010(3)
N(5) 0.039(3) 0.037(3) 0.043(3) -0.017(3) -0.001(3) 0.006(3)
N(6) 0.044(4) 0.057(4) 0.038(3) 0.004(3) -0.007(3) -0.003(3)
C(1) 0.037(4) 0.027(4) 0.030(3) -0.004(3) 0.011(3) -0.001(3)
C(2) 0.048(4) 0.029(4) 0.035(3) -0.004(3) -0.003(3) 0.003(3)
C(3) 0.039(4) 0.042(4) 0.035(4) 0.013(3) 0.005(3) -0.006(3)
C(4) 0.031(4) 0.039(4) 0.043(4) 0.004(3) 0.001(3) 0.005(3)
C(5) 0.038(4) 0.030(4) 0.023(3) -0.004(3) -0.004(3) 0.001(3)
C(6) 0.034(4) 0.033(4) 0.031(3) -0.003(3) -0.010(3) -0.006(3)
C(7) 0.052(4) 0.051(4) 0.034(4) 0.002(4) 0.013(3) 0.001(4)
C(8) 0.065(5) 0.046(4) 0.036(4) 0.005(4) 0.010(4) 0.003(4)
C(9) 0.034(4) 0.052(5) 0.049(4) -0.015(4) -0.001(3) 0.014(4)
C(10) 0.018(3) 0.053(4) 0.050(4) -0.004(3) 0.002(3) 0.011(4)
C(11) 0.047(4) 0.038(4) 0.036(4) -0.006(3) 0.011(3) 0.007(3)
C(12) 0.031(4) 0.038(4) 0.041(4) 0.003(3) 0.003(3) -0.003(3)
C(13) 0.056(5) 0.031(4) 0.043(4) -0.011(3) -0.006(4) 0.003(3)
C(14) 0.043(4) 0.031(4) 0.042(4) -0.002(3) -0.004(3) 0.008(3)
C(15) 0.041(4) 0.043(4) 0.033(4) 0.004(3) -0.004(3) 0.003(3)
C(16) 0.058(5) 0.059(5) 0.055(5) -0.032(4) -0.003(4) 0.023(4)
C(17) 0.059(5) 0.071(5) 0.034(4) -0.034(4) -0.014(4) 0.025(4)
C(18) 0.050(4) 0.046(4) 0.030(4) -0.020(4) -0.006(3) 0.006(3)
C(19) 0.035(4) 0.040(4) 0.033(4) -0.005(3) -0.008(3) 0.003(3)
C(20) 0.039(4) 0.056(5) 0.053(5) -0.024(4) 0.000(4) 0.019(4)
C(21) 0.057(5) 0.062(5) 0.035(4) -0.018(4) -0.010(4) 0.019(4)
C(22) 0.061(5) 0.064(5) 0.042(4) -0.039(4) -0.004(4) 0.021(4)
C(23) 0.070(5) 0.064(5) 0.044(4) -0.039(4) -0.017(4) 0.027(4)
C(24) 0.053(5) 0.049(4) 0.047(4) -0.029(4) -0.004(4) 0.015(4)
C(25) 0.050(4) 0.042(4) 0.036(4) -0.010(4) -0.009(3) 0.020(3)
C(26) 0.040(4) 0.041(4) 0.041(4) -0.008(3) -0.005(3) 0.004(3)
C(27) 0.048(4) 0.035(4) 0.035(4) -0.010(3) 0.001(3) 0.006(3)
#------------------------------------------------------------------------------
_refine_special_details          
;
There is a huge solvent disorder
which has bee interpreted by a distorted DMSO
with a 0.55 population and 2 water molecules
with respectively a population of 0.25.
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00226|Fo|^2^]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3083
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_all         0.1250
_refine_ls_wR_factor_ref         0.1250
_refine_ls_goodness_of_fit_all   1.984
_refine_ls_goodness_of_fit_ref   1.984
_refine_ls_shift/su_max          0.0090
_refine_ls_shift/su_mean         0.0005
_refine_diff_density_min         -0.64
_refine_diff_density_max         0.93
#------------------------------------------------------------------------------
_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
S1 O4 1.31(2) . . yes
S1 C28 1.57(2) . . yes
S1 C29 1.80(2) . . yes
O1 C1 1.222(7) . . yes
O2 C27 1.209(8) . . yes
N1 C1 1.306(8) . . yes
N1 H1 0.95 . . no
N1 H2 0.95 . . no
N2 C2 1.471(8) . . yes
N2 C3 1.344(8) . . yes
N2 C12 1.330(8) . . yes
N3 C8 1.348(9) . . yes
N3 C9 1.306(9) . . yes
N3 C13 1.488(9) . . yes
N4 C15 1.475(8) . . yes
N4 C16 1.337(9) . . yes
N4 C25 1.325(8) . . yes
N5 C21 1.347(9) . . yes
N5 C22 1.315(9) . . yes
N5 C26 1.474(8) . . yes
N6 C27 1.337(9) . . yes
N6 H3 0.95 . . no
N6 H4 0.95 . . no
C1 C2 1.517(9) . . yes
C2 H5 0.95 . . no
C2 H6 0.95 . . no
C3 C4 1.347(9) . . yes
C3 H7 0.95 . . no
C4 C5 1.367(9) . . yes
C4 H8 0.95 . . no
C5 C6 1.490(9) . . yes
C5 C11 1.389(9) . . yes
C6 C7 1.39(1) . . yes
C6 C10 1.368(9) . . yes
C7 C8 1.37(1) . . yes
C7 H9 0.95 . . no
C8 H10 0.95 . . no
C9 C10 1.37(1) . . yes
C9 H11 0.95 . . no
C10 H12 0.95 . . no
C11 C12 1.398(9) . . yes
C11 H13 0.95 . . no
C12 H14 0.95 . . no
C13 C14 1.519(9) . . yes
C13 H15 0.95 . . no
C13 H16 0.95 . . no
C14 C15 1.51(1) . . yes
C14 H17 0.95 . . no
C14 H18 0.95 . . no
C15 H19 0.95 . . no
C15 H20 0.95 . . no
C16 C17 1.36(1) . . yes
C16 H21 0.95 . . no
C17 C18 1.41(1) . . yes
C17 H22 0.95 . . no
C18 C19 1.467(9) . . yes
C18 C24 1.380(9) . . yes
C19 C20 1.386(9) . . yes
C19 C23 1.37(1) . . yes
C20 C21 1.36(1) . . yes
C20 H23 0.95 . . no
C21 H24 0.95 . . no
C22 C23 1.35(1) . . yes
C22 H25 0.95 . . no
C23 H26 0.95 . . no
C24 C25 1.372(9) . . yes
C24 H27 0.95 . . no
C25 H28 0.95 . . no
C26 C27 1.53(1) . . yes
C26 H29 0.95 . . no
C26 H30 0.95 . . no
#------------------------------------------------------------------------------
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
O4 S1 C28 116(1) . . . yes
O4 S1 C29 104(1) . . . yes
C28 S1 C29 109(1) . . . yes
C1 N1 H1 120.0 . . . no
C1 N1 H2 120.0 . . . no
H1 N1 H2 120.0 . . . no
C2 N2 C3 119.2(5) . . . yes
C2 N2 C12 119.9(5) . . . yes
C3 N2 C12 120.8(6) . . . yes
C8 N3 C9 120.2(6) . . . yes
C8 N3 C13 118.4(6) . . . yes
C9 N3 C13 121.4(6) . . . yes
C15 N4 C16 119.4(5) . . . yes
C15 N4 C25 120.4(5) . . . yes
C16 N4 C25 120.0(6) . . . yes
C21 N5 C22 119.5(6) . . . yes
C21 N5 C26 119.5(6) . . . yes
C22 N5 C26 121.0(6) . . . yes
C27 N6 H3 120.0 . . . no
C27 N6 H4 120.0 . . . no
H3 N6 H4 120.0 . . . no
O1 C1 N1 124.1(6) . . . yes
O1 C1 C2 120.4(6) . . . yes
N1 C1 C2 115.4(5) . . . yes
N2 C2 C1 111.0(5) . . . yes
N2 C2 H5 109.1 . . . no
N2 C2 H6 109.1 . . . no
C1 C2 H5 109.1 . . . no
C1 C2 H6 109.1 . . . no
H5 C2 H6 109.5 . . . no
N2 C3 C4 120.0(6) . . . yes
N2 C3 H7 120.0 . . . no
C4 C3 H7 120.0 . . . no
C3 C4 C5 122.3(6) . . . yes
C3 C4 H8 118.8 . . . no
C5 C4 H8 118.8 . . . no
C4 C5 C6 122.9(6) . . . yes
C4 C5 C11 117.2(6) . . . yes
C6 C5 C11 119.9(6) . . . yes
C5 C6 C7 120.4(6) . . . yes
C5 C6 C10 122.2(6) . . . yes
C7 C6 C10 117.4(6) . . . yes
C6 C7 C8 121.0(7) . . . yes
C6 C7 H9 119.5 . . . no
C8 C7 H9 119.5 . . . no
N3 C8 C7 119.4(7) . . . yes
N3 C8 H10 120.3 . . . no
C7 C8 H10 120.3 . . . no
N3 C9 C10 122.9(7) . . . yes
N3 C9 H11 118.6 . . . no
C10 C9 H11 118.6 . . . no
C6 C10 C9 119.1(6) . . . yes
C6 C10 H12 120.4 . . . no
C9 C10 H12 120.4 . . . no
C5 C11 C12 119.2(6) . . . yes
C5 C11 H13 120.4 . . . no
C12 C11 H13 120.4 . . . no
N2 C12 C11 120.4(6) . . . yes
N2 C12 H14 119.8 . . . no
C11 C12 H14 119.8 . . . no
N3 C13 C14 111.9(5) . . . yes
N3 C13 H15 108.9 . . . no
N3 C13 H16 108.9 . . . no
C14 C13 H15 108.9 . . . no
C14 C13 H16 108.9 . . . no
H15 C13 H16 109.5 . . . no
C13 C14 C15 111.1(6) . . . yes
C13 C14 H17 109.1 . . . no
C13 C14 H18 109.1 . . . no
C15 C14 H17 109.1 . . . no
C15 C14 H18 109.1 . . . no
H17 C14 H18 109.5 . . . no
N4 C15 C14 109.9(5) . . . yes
N4 C15 H19 109.4 . . . no
N4 C15 H20 109.4 . . . no
C14 C15 H19 109.4 . . . no
C14 C15 H20 109.4 . . . no
H19 C15 H20 109.5 . . . no
N4 C16 C17 121.7(6) . . . yes
N4 C16 H21 119.1 . . . no
C17 C16 H21 119.1 . . . no
C16 C17 C18 120.2(6) . . . yes
C16 C17 H22 119.9 . . . no
C18 C17 H22 119.9 . . . no
C17 C18 C19 120.5(6) . . . yes
C17 C18 C24 115.8(6) . . . yes
C19 C18 C24 123.7(6) . . . yes
C18 C19 C20 122.4(6) . . . yes
C18 C19 C23 120.9(6) . . . yes
C20 C19 C23 116.7(6) . . . yes
C19 C20 C21 120.8(6) . . . yes
C19 C20 H23 119.6 . . . no
C21 C20 H23 119.6 . . . no
N5 C21 C20 120.2(6) . . . yes
N5 C21 H24 119.9 . . . no
C20 C21 H24 119.9 . . . no
N5 C22 C23 122.2(7) . . . yes
N5 C22 H25 118.9 . . . no
C23 C22 H25 118.9 . . . no
C19 C23 C22 120.5(7) . . . yes
C19 C23 H26 119.8 . . . no
C22 C23 H26 119.8 . . . no
C18 C24 C25 121.7(6) . . . yes
C18 C24 H27 119.1 . . . no
C25 C24 H27 119.1 . . . no
N4 C25 C24 120.5(6) . . . yes
N4 C25 H28 119.7 . . . no
C24 C25 H28 119.7 . . . no
N5 C26 C27 110.7(6) . . . yes
N5 C26 H29 109.2 . . . no
N5 C26 H30 109.2 . . . no
C27 C26 H29 109.2 . . . no
C27 C26 H30 109.2 . . . no
H29 C26 H30 109.5 . . . no
O2 C27 N6 126.5(6) . . . yes
O2 C27 C26 122.6(6) . . . yes
N6 C27 C26 110.9(6) . . . 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
CL1 N1 3.246(5) . 3_766 no
CL1 C17 3.464(7) . 6_756 no
CL1 C22 3.477(7) . 2_856 no
CL1 C23 3.551(7) . . no
CL1 C16 3.599(7) . 5 no
CL2 C2 3.390(7) . 3_766 no
CL2 C26 3.398(7) . 6_756 no
CL2 C1 3.457(7) . 3_766 no
CL2 C21 3.506(7) . 6_756 no
CL2 C15 3.533(7) . . no
CL2 C10 3.561(7) . . no
CL2 C6 3.582(6) . . no
CL2 C25 3.589(7) . . no
CL3 N6 3.149(6) . 8_454 no
CL3 C7 3.382(7) . . no
CL3 C13 3.382(7) . 3_756 no
CL3 C12 3.388(7) . 5_545 no
CL3 C12 3.468(7) . 3_766 no
CL3 C2 3.536(7) . 3_766 no
CL4 O3 3.128(8) . 4_655 no
CL4 N1 3.158(6) . 3_766 no
CL4 N6 3.221(7) . 2_856 no
S1 O5 1.52(3) . 1_455 no
S1 O6 1.76(3) . 1_455 no
S1 C19 3.28(1) . 7_656 no
S1 C18 3.35(1) . 7_656 no
O1 C9 3.125(8) . 7_656 no
O1 C21 3.268(9) . 8_454 no
O1 C13 3.395(9) . 7_656 no
O2 O3 2.910(9) . 7_656 no
O2 C14 3.376(8) . 6_756 no
O2 C13 3.586(9) . 6_756 no
O3 C4 3.15(1) . 2_655 no
O3 C7 3.39(1) . 2_655 no
O3 C10 3.46(1) . 8_454 no
O3 C6 3.513(9) . 2_655 no
O3 C5 3.522(9) . 2_655 no
O4 O6 1.10(3) . 1_455 no
O4 O5 1.60(3) . 1_455 no
O5 C29 1.60(3) . 1_655 no
O5 O6 2.59(4) . . no
O5 C28 3.06(3) . 1_655 no
O5 C17 3.53(3) . 4_554 no
O6 C28 2.24(3) . 1_655 no
O6 O6 3.19(5) . 2_855 no
O6 C29 3.33(3) . 1_655 no
O6 C19 3.55(3) . 4_554 no
N1 N6 3.481(8) . 4_464 no
N4 C28 3.30(2) . 8 no
C15 C28 3.24(2) . 8 no
C16 C28 3.50(2) . 8 no
C16 C28 3.52(2) . 7_656 no
C17 C28 2.98(2) . 7_656 no
C18 C28 3.04(2) . 7_656 no
C19 C28 3.44(2) . 7_656 no
#------------------------------------------------------------------------------
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
# -- ENTER TORSION ANGLES HERE, ONE PER LINE --
# e.g. C1 C2 C3 C4 52.8(1) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_bond_atom_site_label_D
_geom_bond_atom_site_label_H
_geom_contact_atom_site_label_A
_geom_bond_distance_DH
_geom_contact_distance_HA
_geom_contact_distance_DA
_geom_angle_DHA
_geom_contact_site_symmetry_A
N1 H1 Cl1 0.95 2.31 3.246(5) 169.5 3_766
N1 H2 Cl4 0.95 2.23 3.158(6) 165.8 3_766
N6 H3 Cl4 0.95 2.30 3.221(7) 163.1 2_856
N6 H4 Cl3 0.95 2.24 3.149(6) 158.8 8

# Attachment '- revisedIII_1I.cif'

data_8X81
_database_code_depnum_ccdc_archive 'CCDC 772918'
#TrackingRef '- revisedIII_1I.cif'

#------------------------------------------------------------------------------
_audit_creation_date             2010-01-26
_audit_creation_method           'by teXsan v1.8'
#------------------------------------------------------------------------------
_computing_data_collection       'Bruker Enraf Nonius kappa CCD'
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                   18.430(1)
_cell_length_b                   9.537(3)
_cell_length_c                   20.999(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.64(2)
_cell_angle_gamma                90
_cell_volume                     3689.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200.0
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.0
_cell_measurement_theta_max      0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc '
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
' -x, +y,1/2-z'
' -x, -y, -z'
' +x, -y,1/2+z'
'1/2+x,1/2+y, +z'
1/2-x,1/2+y,1/2-z
'1/2-x,1/2-y, -z'
1/2+x,1/2-y,1/2+z
#------------------------------------------------------------------------------

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      'not measured'
_chemical_formula_weight         1056.32
_chemical_formula_analytical     ?
_chemical_formula_sum            'C29 H36 I4 N6 O3 S '
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             2016.00
_exptl_absorpt_coefficient_mu    3.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.292
_exptl_special_details           
;
SADABS relative correction factor 0.431
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      200.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Bruker Enraf Nonius kappa CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'phi and omega scans'

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?

_diffrn_reflns_number            20286
_reflns_number_total             4824
_reflns_number_gt                3453
_reflns_threshold_expression     I>2.00\s(I)
_diffrn_reflns_av_R_equivalents  0.02452
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 116 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 144 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
I 0 16 -0.726 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 24 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 12 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 4 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
I(1) 0.15786(1) 0.09166(3) 0.14215(1) 0.03614(7) 1.000 . Uani d ?
I(2) 0.10942(1) 0.25157(3) 0.43187(1) 0.03703(7) 1.000 . Uani d ?
S(1) 0.5000 0.0460(2) 0.2500 0.0543(5) 0.500 ST Uani d ?
O(1) 0.2362(2) 0.4763(3) 0.6924(1) 0.0451(8) 1.000 . Uani d ?
O(2) 0.4891(4) 0.1270(5) 0.3079(3) 0.045(2) 0.500 . Uani d ?
N(1) 0.1708(2) 0.4275(3) 0.5782(1) 0.0298(8) 1.000 . Uani d ?
N(2) 0.0651(2) 0.9290(3) 0.3529(1) 0.0223(7) 1.000 . Uani d ?
N(3) 0.2421(2) 0.2478(4) 0.7211(2) 0.0384(9) 1.000 . Uani d ?
C(1) 0.2204(2) 0.4763(4) 0.5381(2) 0.034(1) 1.000 . Uani d ?
C(2) 0.2030(2) 0.5825(4) 0.4964(2) 0.0286(9) 1.000 . Uani d ?
C(3) 0.1340(2) 0.6400(4) 0.4955(2) 0.0241(8) 1.000 . Uani d ?
C(4) 0.1105(2) 0.7459(4) 0.4468(2) 0.0236(8) 1.000 . Uani d ?
C(5) 0.1516(2) 0.7683(4) 0.3924(2) 0.035(1) 1.000 . Uani d ?
C(6) 0.1272(2) 0.8596(4) 0.3466(2) 0.032(1) 1.000 . Uani d ?
C(7) 0.0379(2) 1.0216(3) 0.3003(2) 0.0242(8) 1.000 . Uani d ?
C(8) 0.0255(2) 0.9124(4) 0.4048(2) 0.0298(9) 1.000 . Uani d ?
C(9) 0.0476(2) 0.8207(4) 0.4523(2) 0.0303(9) 1.000 . Uani d ?
C(10) 0.0845(2) 0.5896(4) 0.5390(2) 0.0308(9) 1.000 . Uani d ?
C(11) 0.1047(2) 0.4827(4) 0.5800(2) 0.032(1) 1.000 . Uani d ?
C(12) 0.1894(2) 0.3056(4) 0.6189(2) 0.036(1) 1.000 . Uani d ?
C(13) 0.2247(2) 0.3540(4) 0.6812(2) 0.0286(9) 1.000 . Uani d ?
C(14) 0.0000 0.9319(5) 0.2500 0.027(1) 0.500 ST Uani d ?
C(15) 0.5716(6) -0.0752(8) 0.2580(4) 0.124(3) 1.000 . Uani d ?
H(1) 0.2315 0.1538 0.7091 0.046 1.000 . Uiso c ?
H(2) 0.2651 0.2669 0.7612 0.046 1.000 . Uiso c ?
H(3) 0.2678 0.4371 0.5387 0.040 1.000 . Uiso c ?
H(4) 0.2382 0.6165 0.4681 0.034 1.000 . Uiso c ?
H(5) 0.1962 0.7199 0.3875 0.042 1.000 . Uiso c ?
H(6) 0.1549 0.8740 0.3097 0.039 1.000 . Uiso c ?
H(7) 0.0047 1.0880 0.3164 0.029 1.000 . Uiso c ?
H(8) 0.0775 1.0694 0.2821 0.029 1.000 . Uiso c ?
H(9) -0.0182 0.9641 0.4089 0.036 1.000 . Uiso c ?
H(10) 0.0191 0.8094 0.4889 0.036 1.000 . Uiso c ?
H(11) 0.0372 0.6287 0.5404 0.037 1.000 . Uiso c ?
H(12) 0.0711 0.4483 0.6098 0.039 1.000 . Uiso c ?
H(13) 0.1464 0.2549 0.6275 0.043 1.000 . Uiso c ?
H(14) 0.2221 0.2465 0.5973 0.043 1.000 . Uiso c ?
H(15) -0.0396 0.8853 0.2684 0.041 0.500 . Uiso d ?
H(16) 0.0330 0.8665 0.2335 0.041 0.500 . Uiso d ?
H(17) 0.5852 -0.0851 0.3017 0.149 1.000 . Uiso c ?
H(18) 0.5564 -0.1634 0.2414 0.149 1.000 . Uiso c ?
H(19) 0.6120 -0.0425 0.2351 0.149 1.000 . Uiso c ?

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
I(1) 0.0331(1) 0.0421(1) 0.0334(1) -0.0082(1) 0.0040(1) -0.0015(1)
I(2) 0.0320(1) 0.0416(1) 0.0376(1) 0.0002(1) 0.0017(1) -0.0148(1)
S(1) 0.090(1) 0.0308(7) 0.0440(8) 0.0000 0.0280(8) 0.0000
O(1) 0.068(2) 0.036(2) 0.031(1) -0.004(1) -0.011(1) 0.002(1)
O(2) 0.073(4) 0.025(3) 0.039(3) -0.007(3) 0.020(3) 0.000(2)
N(1) 0.040(2) 0.027(1) 0.021(1) -0.002(1) -0.010(1) 0.005(1)
N(2) 0.026(1) 0.023(1) 0.018(1) -0.002(1) -0.001(1) 0.000(1)
N(3) 0.049(2) 0.037(2) 0.029(2) -0.002(2) -0.006(1) 0.008(1)
C(1) 0.031(2) 0.033(2) 0.036(2) 0.002(2) -0.004(2) 0.003(2)
C(2) 0.029(2) 0.029(2) 0.028(2) -0.002(2) -0.001(1) 0.002(2)
C(3) 0.025(2) 0.026(2) 0.021(2) 0.002(1) -0.003(1) -0.002(1)
C(4) 0.024(2) 0.029(2) 0.018(1) 0.000(1) -0.001(1) -0.001(1)
C(5) 0.028(2) 0.049(2) 0.028(2) 0.012(2) 0.006(2) 0.008(2)
C(6) 0.028(2) 0.045(2) 0.025(2) 0.005(2) 0.006(2) 0.009(2)
C(7) 0.034(2) 0.021(2) 0.018(1) 0.000(1) 0.000(1) 0.004(1)
C(8) 0.032(2) 0.031(2) 0.027(2) 0.013(2) 0.007(1) 0.004(2)
C(9) 0.033(2) 0.036(2) 0.023(2) 0.009(2) 0.010(1) 0.006(2)
C(10) 0.033(2) 0.034(2) 0.025(2) 0.006(2) 0.005(1) 0.002(2)
C(11) 0.040(2) 0.033(2) 0.025(2) 0.000(2) 0.007(2) 0.003(2)
C(12) 0.049(2) 0.028(2) 0.030(2) 0.003(2) -0.008(2) 0.006(2)
C(13) 0.026(2) 0.035(2) 0.025(2) 0.000(2) 0.002(1) 0.008(2)
C(14) 0.037(3) 0.024(2) 0.021(2) 0.0000 -0.005(2) 0.0000
C(15) 0.169(7) 0.092(4) 0.114(6) 0.071(5) 0.055(5) 0.051(4)
#------------------------------------------------------------------------------
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00009|Fo|^2^]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3453
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_all         0.0447
_refine_ls_wR_factor_ref         0.0447
_refine_ls_goodness_of_fit_all   1.891
_refine_ls_goodness_of_fit_ref   1.891
_refine_ls_shift/su_max          0.0101
_refine_ls_shift/su_mean         0.0005
_refine_diff_density_min         -1.03
_refine_diff_density_max         2.13
#------------------------------------------------------------------------------
_geom_special_details            
;
The cation has its central carbon (C14) on a twofold axis and the
DMSO molecule has also its sulfur atom on a twofold axis with its oxygen
disordered over two sites.
;
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
S1 O2 1.460(6) . . yes
S1 O2 1.460(6) . 2_655 yes
S1 C15 1.759(8) . . yes
S1 C15 1.759(8) . 2_655 yes
O1 C13 1.207(5) . . yes
N1 C1 1.343(5) . . yes
N1 C11 1.329(5) . . yes
N1 C12 1.478(5) . . yes
N2 C6 1.334(5) . . yes
N2 C7 1.490(4) . . yes
N2 C8 1.337(4) . . yes
N3 C13 1.348(5) . . yes
N3 H1 0.95 . . no
N3 H2 0.95 . . no
C1 C2 1.371(5) . . yes
C1 H3 0.95 . . no
C2 C3 1.384(5) . . yes
C2 H4 0.95 . . no
C3 C4 1.492(5) . . yes
C3 C10 1.396(5) . . yes
C4 C5 1.405(5) . . yes
C4 C9 1.370(5) . . yes
C5 C6 1.364(5) . . yes
C5 H5 0.95 . . no
C6 H6 0.95 . . no
C7 C14 1.514(4) . . yes
C7 H7 0.95 . . no
C7 H8 0.95 . . no
C8 C9 1.380(5) . . yes
C8 H9 0.95 . . no
C9 H10 0.95 . . no
C10 C11 1.378(5) . . yes
C10 H11 0.95 . . no
C11 H12 0.95 . . no
C12 C13 1.517(6) . . yes
C12 H13 0.95 . . no
C12 H14 0.95 . . no
C14 H15 0.95 . . no
C14 H15 0.95 . 2 no
C14 H16 0.94 . . no
C14 H16 0.94 . 2 no
C15 H17 0.95 . . no
C15 H18 0.95 . . no
C15 H19 0.95 . . no
#------------------------------------------------------------------------------
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
O2 S1 O2 116.1(4) . . 2_655 yes
O2 S1 C15 112.9(4) . . . yes
O2 S1 C15 107.8(4) . . 2_655 yes
O2 S1 C15 107.8(4) 2_655 . . yes
O2 S1 C15 112.9(4) 2_655 . 2_655 yes
C15 S1 C15 97.9(7) . . 2_655 yes
C1 N1 C11 121.5(3) . . . yes
C1 N1 C12 119.0(3) . . . yes
C11 N1 C12 119.5(3) . . . yes
C6 N2 C7 119.4(3) . . . yes
C6 N2 C8 120.9(3) . . . yes
C7 N2 C8 119.7(3) . . . yes
C13 N3 H1 120.0 . . . no
C13 N3 H2 120.0 . . . no
H1 N3 H2 120.0 . . . no
N1 C1 C2 120.3(4) . . . yes
N1 C1 H3 119.8 . . . no
C2 C1 H3 119.8 . . . no
C1 C2 C3 120.0(3) . . . yes
C1 C2 H4 120.0 . . . no
C3 C2 H4 120.0 . . . no
C2 C3 C4 121.8(3) . . . yes
C2 C3 C10 118.1(3) . . . yes
C4 C3 C10 120.0(3) . . . yes
C3 C4 C5 120.5(3) . . . yes
C3 C4 C9 121.6(3) . . . yes
C5 C4 C9 117.9(3) . . . yes
C4 C5 C6 119.7(3) . . . yes
C4 C5 H5 120.1 . . . no
C6 C5 H5 120.1 . . . no
N2 C6 C5 120.9(3) . . . yes
N2 C6 H6 119.6 . . . no
C5 C6 H6 119.6 . . . no
N2 C7 C14 108.7(3) . . . yes
N2 C7 H7 109.7 . . . no
N2 C7 H8 109.7 . . . no
C14 C7 H7 109.7 . . . no
C14 C7 H8 109.7 . . . no
H7 C7 H8 109.5 . . . no
N2 C8 C9 120.5(3) . . . yes
N2 C8 H9 119.8 . . . no
C9 C8 H9 119.8 . . . no
C4 C9 C8 120.1(3) . . . yes
C4 C9 H10 119.9 . . . no
C8 C9 H10 119.9 . . . no
C3 C10 C11 119.6(4) . . . yes
C3 C10 H11 120.2 . . . no
C11 C10 H11 120.2 . . . no
N1 C11 C10 120.4(3) . . . yes
N1 C11 H12 119.8 . . . no
C10 C11 H12 119.8 . . . no
N1 C12 C13 110.3(3) . . . yes
N1 C12 H13 109.3 . . . no
N1 C12 H14 109.3 . . . no
C13 C12 H13 109.3 . . . no
C13 C12 H14 109.3 . . . no
H13 C12 H14 109.5 . . . no
O1 C13 N3 124.6(4) . . . yes
O1 C13 C12 122.1(3) . . . yes
N3 C13 C12 113.3(3) . . . yes
C7 C14 C7 111.2(4) . . 2 yes
C7 C14 H15 109.0 . . . no
C7 C14 H15 101.8 . . 2 no
C7 C14 H16 109.9 . . . no
C7 C14 H16 114.0 . . 2 no
C7 C14 H15 101.8 2 . . no
C7 C14 H15 109.0 2 . 2 no
C7 C14 H16 114.0 2 . . no
C7 C14 H16 109.9 2 . 2 no
H15 C14 H15 124.0 . . 2 no
H15 C14 H16 110.6 . . . no
H15 C14 H16 13.4 . . 2 no
H15 C14 H16 13.4 2 . . no
H15 C14 H16 110.6 2 . 2 no
H16 C14 H16 97.3 . . 2 no
S1 C15 H17 109.5 . . . no
S1 C15 H18 109.5 . . . no
S1 C15 H19 109.5 . . . no
H17 C15 H18 109.5 . . . no
H17 C15 H19 109.5 . . . no
H18 C15 H19 109.5 . . . no
#------------------------------------------------------------------------------
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
I2 N2 3.578(3) . 1_545 no
O1 C6 3.094(5) . 7_566 no
O1 N3 3.181(4) . 6_556 no
O1 C15 3.50(1) . 8_455 no
O2 C11 3.138(7) . 7_556 no
O2 C14 3.161(7) . 5_545 no
O2 N2 3.328(6) . 5_545 no
O2 C8 3.452(7) . 5_545 no
O2 C6 3.456(7) . 5_545 no
N3 C6 3.577(5) . 4_565 no
#------------------------------------------------------------------------------
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
# -- ENTER TORSION ANGLES HERE, ONE PER LINE --
# e.g. C1 C2 C3 C4 52.8(1) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_bond_atom_site_label_D
_geom_bond_atom_site_label_H
_geom_contact_atom_site_label_A
_geom_bond_distance_DH
_geom_contact_distance_HA
_geom_contact_distance_DA
_geom_angle_DHA
_geom_contact_site_symmetry_A
N3 H1 O1 0.95 2.73 2.263(4) 110.2 6_546

# Attachment '- revisedIII_2PF6.cif'

data_BUCHE
_database_code_depnum_ccdc_archive 'CCDC 772919'
#TrackingRef '- revisedIII_2PF6.cif'

#------------------------------------------------------------------------------
_audit_creation_date             2010-03-03
_audit_creation_method           'by teXsan v1.8'

#------------------------------------------------------------------------------
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                   23.589(4)
_cell_length_b                   19.661(3)
_cell_length_c                   8.559(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3969.5(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293.0
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      21.85
_cell_measurement_theta_max      23.67
#------------------------------------------------------------------------------
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
'1/2+x,1/2-y, -z'
' -x,1/2+y,1/2-z'
'1/2-x, -y,1/2+z'
' -x, -y, -z'
'1/2-x,1/2+y, +z'
' +x,1/2-y,1/2+z'
'1/2+x, +y,1/2-z'
#------------------------------------------------------------------------------

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      'not measured'
_chemical_formula_weight         519.21
_chemical_formula_analytical     ?
_chemical_formula_sum            'C13 H15 F12 N3 O P2 '
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             2080.00
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      293.0
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w

_diffrn_standards_number         2
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        -0.10
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -9 2
2 9 -2

_diffrn_reflns_number            4097
_reflns_number_total             4097
_reflns_number_gt                2332
_reflns_threshold_expression     I>1.50\s(I)
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.03237
_diffrn_orient_matrix_UB_12      -0.02301
_diffrn_orient_matrix_UB_13      -0.05376
_diffrn_orient_matrix_UB_21      0.01893
_diffrn_orient_matrix_UB_22      0.04501
_diffrn_orient_matrix_UB_23      -0.01506
_diffrn_orient_matrix_UB_31      0.01976
_diffrn_orient_matrix_UB_32      -0.00545
_diffrn_orient_matrix_UB_33      0.10270
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P 0 16 0.283 0.434
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 96 0.069 0.053
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 104 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 24 0.029 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 8 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 120 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
P(1) 0.91386(5) -0.11385(6) 0.2069(1) 0.0665(4) 1.000 . Uani d ?
P(2) 0.67758(5) -0.36885(6) 1.0375(1) 0.0760(4) 1.000 . Uani d ?
F(1) 0.8822(2) -0.0851(2) 0.0596(4) 0.118(1) 1.000 . Uani d ?
F(2) 0.8545(2) -0.1268(3) 0.2839(5) 0.140(2) 1.000 . Uani d ?
F(3) 0.9152(2) -0.0446(2) 0.2938(6) 0.141(2) 1.000 . Uani d ?
F(4) 0.9147(2) -0.1847(2) 0.1154(6) 0.133(2) 1.000 . Uani d ?
F(5) 0.9729(2) -0.0977(2) 0.1260(4) 0.111(1) 1.000 . Uani d ?
F(6) 0.9433(3) -0.1467(3) 0.3499(5) 0.161(2) 1.000 . Uani d ?
F(7a) 0.6150(3) -0.3824(5) 1.022(2) 0.245(5) 0.750 . Uani d ?
F(7b) 0.6245 -0.3817 1.1365 0.141 0.250 G Uiso d ?
F(8a) 0.6838(3) -0.4133(3) 1.1868(6) 0.143(2) 0.750 . Uani d ?
F(8b) 0.7007 -0.4387 1.0850 0.141 0.250 G Uiso d ?
F(9a) 0.6946(4) -0.4342(4) 0.9502(8) 0.163(3) 0.750 . Uani d ?
F(9b) 0.6484 -0.4009 0.8964 0.141 0.250 G Uiso d ?
F(10a) 0.6667(4) -0.3024(3) 1.133(1) 0.174(3) 0.750 . Uani d ?
F(10b) 0.7210(7) -0.3578(9) 1.150(2) 0.144 0.250 G Uiso d ?
F(11a) 0.6773(3) -0.3221(4) 0.8890(7) 0.145(2) 0.750 . Uani d ?
F(11b) 0.6553(8) -0.2972(6) 1.041(2) 0.144 0.250 G Uiso d ?
F(12a) 0.7439(2) -0.3501(3) 1.060(1) 0.147(3) 0.750 . Uani d ?
F(12b) 0.7124(7) -0.3563(9) 0.898(2) 0.144 0.250 G Uiso d ?
O(1) 1.0421(1) -0.1911(1) 0.5783(3) 0.0659(8) 1.000 . Uani d ?
N(1) 0.9635(1) -0.1369(2) 0.7711(4) 0.0578(8) 1.000 . Uani d ?
N(2) 0.7812(2) 0.1222(2) 0.5325(4) 0.065(1) 1.000 . Uani d ?
N(3) 1.0631(1) -0.2760(2) 0.7459(4) 0.0664(9) 1.000 . Uani d ?
C(1) 0.9812(2) -0.0722(2) 0.7720(5) 0.068(1) 1.000 . Uani d ?
C(2) 0.9462(2) -0.0204(2) 0.7211(5) 0.065(1) 1.000 . Uani d ?
C(3) 0.8932(1) -0.0363(2) 0.6620(4) 0.0538(9) 1.000 . Uani d ?
C(4) 0.8540(1) 0.0185(2) 0.6123(4) 0.0547(9) 1.000 . Uani d ?
C(5) 0.7964(2) 0.0113(2) 0.6291(6) 0.068(1) 1.000 . Uani d ?
C(6) 0.7608(2) 0.0634(2) 0.5911(6) 0.071(1) 1.000 . Uani d ?
C(7) 0.7420(2) 0.1775(3) 0.4954(9) 0.097(2) 1.000 . Uani d ?
C(8) 0.8362(2) 0.1302(2) 0.5120(5) 0.065(1) 1.000 . Uani d ?
C(9) 0.8741(2) 0.0794(2) 0.5498(5) 0.063(1) 1.000 . Uani d ?
C(10) 0.8773(2) -0.1035(2) 0.6572(5) 0.060(1) 1.000 . Uani d ?
C(11) 0.9130(2) -0.1528(2) 0.7129(5) 0.062(1) 1.000 . Uani d ?
C(12) 0.9998(2) -0.1905(2) 0.8321(4) 0.064(1) 1.000 . Uani d ?
C(13) 1.0371(1) -0.2195(2) 0.7038(4) 0.0522(9) 1.000 . Uani d ?
H(1) 1.0883 -0.2979 0.6755 0.080 1.000 . Uiso c ?
H(2) 1.0567 -0.2947 0.8467 0.080 1.000 . Uiso c ?
H(3) 1.0182 -0.0618 0.8082 0.082 1.000 . Uiso c ?
H(4) 0.9584 0.0256 0.7265 0.077 1.000 . Uiso c ?
H(5) 0.7813 -0.0302 0.6674 0.082 1.000 . Uiso c ?
H(6) 0.7212 0.0583 0.6062 0.085 1.000 . Uiso c ?
H(7) 0.7497 0.1941 0.3933 0.116 1.000 . Uiso c ?
H(8) 0.7467 0.2133 0.5689 0.116 1.000 . Uiso c ?
H(9) 0.7041 0.1611 0.4998 0.116 1.000 . Uiso c ?
H(10) 0.8500 0.1718 0.4703 0.078 1.000 . Uiso c ?
H(11) 0.9135 0.0858 0.5333 0.076 1.000 . Uiso c ?
H(12) 0.8415 -0.1157 0.6151 0.072 1.000 . Uiso c ?
H(13) 0.9014 -0.1991 0.7099 0.075 1.000 . Uiso c ?
H(14) 0.9768 -0.2257 0.8738 0.077 1.000 . Uiso c ?
H(15) 1.0231 -0.1723 0.9124 0.077 1.000 . Uiso c ?

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
P(1) 0.0612(7) 0.0789(8) 0.0595(7) 0.0121(4) 0.0038(4) -0.0050(5)
P(2) 0.0750(8) 0.0788(8) 0.0742(8) 0.0269(5) -0.0057(5) -0.0046(5)
F(1) 0.102(3) 0.174(4) 0.079(2) 0.036(2) -0.002(2) 0.016(2)
F(2) 0.094(3) 0.228(5) 0.099(3) -0.019(3) 0.032(2) 0.009(3)
F(3) 0.185(5) 0.120(3) 0.117(3) 0.005(3) 0.016(3) -0.046(2)
F(4) 0.198(5) 0.077(2) 0.122(3) -0.011(2) 0.044(3) -0.016(2)
F(5) 0.084(2) 0.156(3) 0.093(2) -0.030(2) 0.009(2) -0.022(2)
F(6) 0.164(4) 0.235(6) 0.085(2) 0.107(4) 0.003(3) 0.020(3)
F(7a) 0.075(4) 0.166(7) 0.50(2) 0.006(3) -0.004(7) 0.10(1)
F(8a) 0.198(7) 0.147(5) 0.085(3) 0.029(4) 0.029(4) 0.021(3)
F(9a) 0.223(8) 0.149(5) 0.116(4) 0.072(5) -0.047(5) -0.074(4)
F(10a) 0.192(7) 0.113(4) 0.218(8) 0.049(4) 0.057(6) -0.044(5)
F(11a) 0.141(5) 0.170(5) 0.123(4) 0.008(4) -0.042(4) 0.062(4)
F(12a) 0.086(3) 0.130(4) 0.224(8) 0.015(3) -0.038(4) 0.015(5)
O(1) 0.073(2) 0.072(2) 0.053(1) 0.003(1) 0.011(1) 0.005(1)
N(1) 0.059(2) 0.063(2) 0.052(2) 0.007(1) 0.008(1) -0.001(1)
N(2) 0.065(2) 0.061(2) 0.070(2) 0.001(1) -0.002(2) -0.005(1)
N(3) 0.064(2) 0.070(2) 0.066(2) 0.012(1) 0.012(2) 0.003(2)
C(1) 0.052(2) 0.079(2) 0.074(2) -0.003(2) -0.007(2) 0.000(2)
C(2) 0.058(2) 0.060(2) 0.076(2) -0.006(2) -0.006(2) -0.003(2)
C(3) 0.051(2) 0.064(2) 0.047(2) -0.003(1) 0.004(1) -0.006(1)
C(4) 0.054(2) 0.057(2) 0.053(2) -0.006(1) 0.002(1) -0.006(1)
C(5) 0.056(2) 0.061(2) 0.088(3) -0.011(2) -0.004(2) 0.001(2)
C(6) 0.050(2) 0.066(2) 0.097(3) -0.001(2) -0.003(2) -0.001(2)
C(7) 0.081(3) 0.076(3) 0.133(5) 0.019(2) 0.002(3) 0.008(3)
C(8) 0.061(2) 0.062(2) 0.072(2) -0.002(2) 0.008(2) 0.006(2)
C(9) 0.056(2) 0.065(2) 0.068(2) -0.004(2) 0.009(2) 0.008(2)
C(10) 0.058(2) 0.058(2) 0.064(2) -0.002(2) 0.001(2) -0.005(2)
C(11) 0.067(2) 0.055(2) 0.065(2) -0.003(2) 0.000(2) -0.004(2)
C(12) 0.075(2) 0.069(2) 0.049(2) 0.014(2) 0.009(2) 0.005(2)
C(13) 0.045(2) 0.062(2) 0.050(2) -0.004(1) 0.005(1) -0.002(1)
#------------------------------------------------------------------------------
_refine_special_details          
;
Around P2 the disorder was treated as follows :
the main position of F- ions has an occupancy of 0.75,
the second position based on peaks from the Fourier was
introduce as a rigid group.
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_extinction_coef       0.0000017(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         2332
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_all         0.1152
_refine_ls_wR_factor_ref         0.1152
_refine_ls_goodness_of_fit_all   2.001
_refine_ls_goodness_of_fit_ref   2.001
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_min         -0.23
_refine_diff_density_max         0.25
#------------------------------------------------------------------------------
_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
P1 F1 1.571(4) . . yes
P1 F2 1.567(5) . . yes
P1 F3 1.552(5) . . yes
P1 F4 1.599(4) . . yes
P1 F5 1.587(4) . . yes
P1 F6 1.549(5) . . yes
P2 F7a 1.505(7) . . yes
P2 F8a 1.555(6) . . yes
P2 F9a 1.539(7) . . yes
P2 F10a 1.562(8) . . yes
P2 F11a 1.568(7) . . yes
P2 F12a 1.619(6) . . yes
O1 C13 1.216(4) . . yes
N1 C1 1.337(5) . . yes
N1 C11 1.330(5) . . yes
N1 C12 1.454(5) . . yes
N2 C6 1.348(5) . . yes
N2 C7 1.464(7) . . yes
N2 C8 1.319(6) . . yes
N3 C13 1.320(5) . . yes
N3 H1 0.95 . . no
N3 H2 0.95 . . no
C1 C2 1.381(6) . . yes
C1 H3 0.95 . . no
C2 C3 1.385(5) . . yes
C2 H4 0.95 . . no
C3 C4 1.483(5) . . yes
C3 C10 1.373(5) . . yes
C4 C5 1.373(5) . . yes
C4 C9 1.394(5) . . yes
C5 C6 1.364(6) . . yes
C5 H5 0.95 . . no
C6 H6 0.95 . . no
C7 H7 0.95 . . no
C7 H8 0.95 . . no
C7 H9 0.95 . . no
C8 C9 1.377(6) . . yes
C8 H10 0.95 . . no
C9 H11 0.95 . . no
C10 C11 1.369(5) . . yes
C10 H12 0.95 . . no
C11 H13 0.95 . . no
C12 C13 1.519(5) . . yes
C12 H14 0.95 . . no
C12 H15 0.95 . . no
#------------------------------------------------------------------------------
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
F1 P1 F2 88.4(2) . . . yes
F1 P1 F3 94.5(3) . . . yes
F1 P1 F4 85.8(2) . . . yes
F1 P1 F5 89.7(2) . . . yes
F1 P1 F6 176.3(3) . . . yes
F2 P1 F3 87.7(3) . . . yes
F2 P1 F4 94.3(3) . . . yes
F2 P1 F5 177.5(3) . . . yes
F2 P1 F6 90.0(3) . . . yes
F3 P1 F4 178.0(3) . . . yes
F3 P1 F5 90.9(2) . . . yes
F3 P1 F6 88.8(3) . . . yes
F4 P1 F5 87.1(2) . . . yes
F4 P1 F6 91.0(3) . . . yes
F5 P1 F6 92.0(3) . . . yes
F7a P2 F8a 93.8(7) . . . yes
F7a P2 F9a 93.7(6) . . . yes
F7a P2 F10a 92.0(6) . . . yes
F7a P2 F11a 91.5(7) . . . yes
F7a P2 F12a 176.5(6) . . . yes
F8a P2 F9a 84.6(3) . . . yes
F8a P2 F10a 93.3(4) . . . yes
F8a P2 F11a 174.7(4) . . . yes
F8a P2 F12a 86.5(4) . . . yes
F9a P2 F10a 174.1(5) . . . yes
F9a P2 F11a 95.5(4) . . . yes
F9a P2 F12a 89.8(4) . . . yes
F10a P2 F11a 86.1(4) . . . yes
F10a P2 F12a 84.5(4) . . . yes
F11a P2 F12a 88.2(4) . . . yes
C1 N1 C11 120.4(3) . . . yes
C1 N1 C12 120.2(3) . . . yes
C11 N1 C12 119.4(3) . . . yes
C6 N2 C7 119.5(4) . . . yes
C6 N2 C8 120.2(4) . . . yes
C7 N2 C8 120.3(4) . . . yes
C13 N3 H1 120.0 . . . no
C13 N3 H2 120.0 . . . no
H1 N3 H2 120.0 . . . no
N1 C1 C2 120.9(4) . . . yes
N1 C1 H3 119.6 . . . no
C2 C1 H3 119.6 . . . no
C1 C2 C3 119.2(4) . . . yes
C1 C2 H4 120.4 . . . no
C3 C2 H4 120.4 . . . no
C2 C3 C4 120.2(3) . . . yes
C2 C3 C10 118.4(3) . . . yes
C4 C3 C10 121.3(3) . . . yes
C3 C4 C5 120.8(3) . . . yes
C3 C4 C9 121.5(3) . . . yes
C5 C4 C9 117.7(3) . . . yes
C4 C5 C6 120.5(4) . . . yes
C4 C5 H5 119.8 . . . no
C6 C5 H5 119.8 . . . no
N2 C6 C5 120.8(4) . . . yes
N2 C6 H6 119.6 . . . no
C5 C6 H6 119.6 . . . no
N2 C7 H7 109.5 . . . no
N2 C7 H8 109.5 . . . no
N2 C7 H9 109.5 . . . no
H7 C7 H8 109.5 . . . no
H7 C7 H9 109.5 . . . no
H8 C7 H9 109.5 . . . no
N2 C8 C9 121.3(4) . . . yes
N2 C8 H10 119.3 . . . no
C9 C8 H10 119.3 . . . no
C4 C9 C8 119.5(4) . . . yes
C4 C9 H11 120.2 . . . no
C8 C9 H11 120.2 . . . no
C3 C10 C11 120.2(4) . . . yes
C3 C10 H12 119.9 . . . no
C11 C10 H12 119.9 . . . no
N1 C11 C10 120.9(3) . . . yes
N1 C11 H13 119.5 . . . no
C10 C11 H13 119.5 . . . no
N1 C12 C13 110.7(3) . . . yes
N1 C12 H14 109.2 . . . no
N1 C12 H15 109.2 . . . no
C13 C12 H14 109.2 . . . no
C13 C12 H15 109.2 . . . no
H14 C12 H15 109.5 . . . no
O1 C13 N3 125.5(3) . . . yes
O1 C13 C12 121.6(3) . . . yes
N3 C13 C12 112.9(3) . . . 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
F1 N1 3.287(5) . 1_554 no
F1 C11 3.332(5) . 1_554 no
F1 C1 3.401(6) . 1_554 no
F1 C6 3.412(6) . 4_654 no
F1 C10 3.465(5) . 1_554 no
F1 C7 3.492(7) . 4_654 no
F1 C2 3.505(6) . 1_554 no
F1 C3 3.544(5) . 1_554 no
F2 C10 3.273(6) . . no
F2 C6 3.418(6) . 4_654 no
F2 C7 3.504(8) . 4_654 no
F3 C3 3.198(6) . . no
F3 C4 3.325(6) . . no
F3 C1 3.402(6) . 5_756 no
F3 C9 3.418(6) . . no
F3 C10 3.437(6) . . no
F3 C2 3.513(7) . 5_756 no
F3 F8a 3.598(9) . 6_654 no
F4 C12 3.148(6) . 1_554 no
F4 N1 3.300(6) . 1_554 no
F4 C11 3.302(5) . 7_544 no
F4 C11 3.502(6) . 1_554 no
F4 C13 3.528(6) . 7_544 no
F5 C1 3.077(6) . 1_554 no
F5 N1 3.141(5) . 1_554 no
F5 C12 3.170(5) . 1_554 no
F5 C2 3.279(6) . 5_756 no
F5 N3 3.428(5) . 7_544 no
F6 O1 3.165(6) . . no
F6 C10 3.172(6) . . no
F6 C11 3.190(6) . . no
F6 N3 3.330(7) . 7_544 no
F6 C12 3.470(7) . 7_544 no
F7a C12 3.32(1) . 2_447 no
F7a N3 3.34(2) . 8_456 no
F7a C13 3.59(1) . 2_447 no
F8a C8 2.950(7) . 6_646 no
F8a N2 3.150(7) . 6_646 no
F8a C5 3.320(9) . 7_545 no
F8a C9 3.396(7) . 6_646 no
F8a C6 3.562(8) . 7_545 no
F9a C5 2.958(8) . 6_645 no
F9a C6 3.218(9) . 7_545 no
F9a C5 3.228(9) . 7_545 no
F9a C4 3.247(8) . 6_645 no
F9a C6 3.249(9) . 6_645 no
F10a N3 3.069(9) . 2_447 no
F10a F11a 3.30(1) . 7_545 no
F10a C13 3.389(9) . 2_447 no
F10a C7 3.47(1) . 4_655 no
F10a C8 3.51(1) . 6_646 no
F10a C8 3.540(8) . 4_655 no
F11a N3 3.067(8) . 8_456 no
F11a C8 3.375(8) . 6_645 no
F11a N2 3.387(7) . 6_645 no
F11a C7 3.541(9) . 4_655 no
F12a C10 3.381(7) . 7_545 no
F12a C7 3.453(9) . 4_655 no
F12a C5 3.455(8) . 7_545 no
O1 N3 2.959(4) . 7_544 no
O1 C9 3.152(5) . 5_756 no
O1 C8 3.204(5) . 5_756 no
O1 C12 3.295(5) . 7_544 no
#------------------------------------------------------------------------------
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
# -- ENTER TORSION ANGLES HERE, ONE PER LINE --
# e.g. C1 C2 C3 C4 52.8(1) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_bond_atom_site_label_D
_geom_bond_atom_site_label_H
_geom_contact_atom_site_label_A
_geom_bond_distance_DH
_geom_contact_distance_HA
_geom_contact_distance_DA
_geom_angle_DHA
_geom_contact_site_symmetry_A
N3 H2 O1 0.95 2.03 2.959(4) 165.1 7_545