# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Kari Rissanen'
_publ_contact_author_email       KARI.RISSANEN@JYU.FI

_publ_section_title              
;
Hierachical halogen bonding induces polymorphisms
;
loop_
_publ_author_name
'Kari Rissanen'
'Kari Raatikainen'

# Attachment '1new.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-08-25 at 15:44:54
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : C:\Program Files\wingx\files\archive.dat
# CIF files read : import6 dreduc struct

#
# CCDC ELECTRONIC DATA DEPOSITION FORM (CIF)
#
# This electronic data deposition form can be used:
#
# (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or
# (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC
#
# A comprehensive archive of CIF resources is maintained by the IUCr
# at its Chester office. This can be accessed
# by anonymous ftp to ftp.iucr.org
# or via the WWW at http://www.iucr.org/cif/home.html
# If data items in this form are not available or not applicable
# then ignore these items
# A few items specific to CCDC input are indicated by _ccdc_
#
# Submission and help information is provided at the end of this form
#-------------------------------------------------------------------------
#1 Global data block identification for start of deposition

data_1
_database_code_depnum_ccdc_archive 'CCDC 705882'

_audit_creation_date             2008-08-25T15:44:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C6 H12 N2, 2(C6 H3 I N2 O4)'
_chemical_formula_sum            'C18 H18 I2 N6 O8'
_chemical_formula_weight         700.18
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_Int_Tables_number      78
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   10.3457(3)
_cell_length_b                   10.3457(3)
_cell_length_c                   21.8653(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2340.32(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11890
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing et al., 1995)'
_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_T_max  0.6630

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.16382E-1
_diffrn_orient_matrix_ub_12      -0.641993E-1
_diffrn_orient_matrix_ub_13      0.332815E-1
_diffrn_orient_matrix_ub_21      0.941372E-1
_diffrn_orient_matrix_ub_22      -0.12E-4
_diffrn_orient_matrix_ub_23      -0.104088E-1
_diffrn_orient_matrix_ub_31      0.145656E-1
_diffrn_orient_matrix_ub_32      0.722625E-1
_diffrn_orient_matrix_ub_33      0.295914E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_number            8226
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             4124
_reflns_number_gt                3836
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The structure was refined
as a racemic twin using the TWIN and BASF cards during refinement,
the Flack parameter value below corresponds to the twin component.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0089P)²+4.0924P] where P=(Fo²+2Fc²)/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_number_reflns         4124
_refine_ls_number_parameters     308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
I1 I 0.23019(4) 0.27948(3) 0.679803(12) 0.02529(11) Uani 1 1 d . . .
C2 C 0.2313(5) 0.2820(5) 0.7762(5) 0.022(2) Uani 1 1 d . . .
C3 C 0.3255(5) 0.2102(5) 0.8079(3) 0.0205(12) Uani 1 1 d . . .
H3 H 0.389 0.1621 0.7863 0.025 Uiso 1 1 calc R . .
C4 C 0.3234(5) 0.2114(5) 0.8712(3) 0.0240(13) Uani 1 1 d . . .
C5 C 0.2386(6) 0.2830(6) 0.9048(6) 0.032(2) Uani 1 1 d . . .
H5 H 0.2422 0.2848 0.9482 0.038 Uiso 1 1 calc R . .
C6 C 0.1461(5) 0.3538(5) 0.8724(3) 0.0250(13) Uani 1 1 d . . .
C7 C 0.1394(5) 0.3541(5) 0.8090(3) 0.0224(11) Uani 1 1 d . . .
H7 H 0.0743 0.4018 0.7883 0.027 Uiso 1 1 calc R . .
N8 N 0.4189(5) 0.1312(5) 0.9042(2) 0.0292(12) Uani 1 1 d . . .
O9 O 0.5020(4) 0.0771(4) 0.8738(2) 0.0403(12) Uani 1 1 d . . .
O10 O 0.4106(5) 0.1251(4) 0.9604(2) 0.0441(12) Uani 1 1 d . . .
N11 N 0.0516(5) 0.4319(4) 0.9077(2) 0.0296(12) Uani 1 1 d . . .
O12 O -0.0364(4) 0.4836(4) 0.8788(2) 0.0366(11) Uani 1 1 d . . .
O13 O 0.0664(5) 0.4391(4) 0.96335(19) 0.0405(11) Uani 1 1 d . . .
I14 I 0.25417(3) 0.21384(4) 0.312794(11) 0.02298(11) Uani 1 1 d . . .
C15 C 0.2509(5) 0.2193(6) 0.2150(6) 0.022(2) Uani 1 1 d . . .
C16 C 0.1771(5) 0.1310(5) 0.1838(3) 0.0243(12) Uani 1 1 d . . .
H16 H 0.128 0.0677 0.205 0.029 Uiso 1 1 calc R . .
C17 C 0.1761(5) 0.1370(5) 0.1200(3) 0.0260(13) Uani 1 1 d . . .
C18 C 0.2483(5) 0.2245(6) 0.0878(5) 0.024(2) Uani 1 1 d . . .
H18 H 0.2496 0.2248 0.0444 0.029 Uiso 1 1 calc R . .
C19 C 0.3187(5) 0.3117(5) 0.1213(3) 0.0259(13) Uani 1 1 d . . .
C20 C 0.3210(5) 0.3129(5) 0.1850(3) 0.0248(13) Uani 1 1 d . . .
H20 H 0.3692 0.3759 0.2069 0.03 Uiso 1 1 calc R . .
N21 N 0.0950(5) 0.0439(5) 0.0865(3) 0.0356(13) Uani 1 1 d . . .
O22 O 0.0306(5) -0.0340(4) 0.1152(2) 0.0420(11) Uani 1 1 d . . .
O23 O 0.0949(4) 0.0511(5) 0.0302(2) 0.0416(11) Uani 1 1 d . . .
N24 N 0.3957(5) 0.4112(5) 0.0887(3) 0.0324(13) Uani 1 1 d . . .
O25 O 0.3995(5) 0.4038(5) 0.0326(2) 0.0486(12) Uani 1 1 d . . .
O26 O 0.4499(4) 0.4929(4) 0.1184(2) 0.0372(11) Uani 1 1 d . . .
N27 N 0.2371(4) 0.2612(6) 0.5537(4) 0.0187(16) Uani 1 1 d . . .
C28 C 0.3252(5) 0.3541(5) 0.5256(3) 0.0261(12) Uani 1 1 d . . .
H28A H 0.4149 0.3361 0.5389 0.031 Uiso 1 1 calc R . .
H28B H 0.3023 0.4427 0.5388 0.031 Uiso 1 1 calc R . .
C29 C 0.3162(5) 0.3441(5) 0.4550(2) 0.0269(13) Uani 1 1 d . . .
H29A H 0.2686 0.4195 0.4387 0.032 Uiso 1 1 calc R . .
H29B H 0.4042 0.3444 0.4372 0.032 Uiso 1 1 calc R . .
N30 N 0.2487(4) 0.2238(5) 0.4377(4) 0.0198(18) Uani 1 1 d . . .
C31 C 0.1129(5) 0.2326(5) 0.4586(2) 0.0234(11) Uani 1 1 d . . .
H31A H 0.0706 0.1471 0.4547 0.028 Uiso 1 1 calc R . .
H31B H 0.0651 0.2949 0.4326 0.028 Uiso 1 1 calc R . .
C32 C 0.1086(5) 0.2774(5) 0.5261(2) 0.0269(12) Uani 1 1 d . . .
H32A H 0.0824 0.3693 0.5281 0.032 Uiso 1 1 calc R . .
H32B H 0.0443 0.2255 0.5489 0.032 Uiso 1 1 calc R . .
C33 C 0.3115(5) 0.1151(5) 0.4715(2) 0.0220(11) Uani 1 1 d . . .
H33A H 0.406 0.117 0.4646 0.026 Uiso 1 1 calc R . .
H33B H 0.2779 0.0315 0.4563 0.026 Uiso 1 1 calc R . .
C34 C 0.2831(5) 0.1280(5) 0.5401(2) 0.0201(11) Uani 1 1 d . . .
H34A H 0.2163 0.0645 0.5522 0.024 Uiso 1 1 calc R . .
H34B H 0.3625 0.1097 0.5639 0.024 Uiso 1 1 calc R . .


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
I1 C2 2.108(12) . ?
C2 C7 1.405(10) . ?
C2 C3 1.407(10) . ?
C3 C4 1.386(9) . ?
C3 H3 0.95 . ?
C4 C5 1.363(11) . ?
C4 N8 1.478(7) . ?
C5 C6 1.398(11) . ?
C5 H5 0.95 . ?
C6 C7 1.388(8) . ?
C6 N11 1.485(7) . ?
C7 H7 0.95 . ?
N8 O9 1.223(7) . ?
N8 O10 1.233(6) . ?
N11 O13 1.228(6) . ?
N11 O12 1.231(7) . ?
I14 C15 2.140(12) . ?
C15 C16 1.372(10) . ?
C15 C20 1.376(10) . ?
C16 C17 1.396(9) . ?
C16 H16 0.95 . ?
C17 C18 1.369(10) . ?
C17 N21 1.472(8) . ?
C18 C19 1.372(10) . ?
C18 H18 0.95 . ?
C19 C20 1.392(9) . ?
C19 N24 1.484(8) . ?
C20 H20 0.95 . ?
N21 O22 1.219(7) . ?
N21 O23 1.234(7) . ?
N24 O26 1.205(7) . ?
N24 O25 1.229(7) . ?
N27 C28 1.460(8) . ?
N27 C32 1.471(7) . ?
N27 C34 1.488(8) . ?
C28 C29 1.549(8) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 N30 1.477(7) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
N30 C31 1.481(7) . ?
N30 C33 1.495(8) . ?
C31 C32 1.547(7) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.534(7) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?

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
C7 C2 C3 119.8(9) . . ?
C7 C2 I1 120.8(5) . . ?
C3 C2 I1 119.3(6) . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 123.6(7) . . ?
C5 C4 N8 118.2(7) . . ?
C3 C4 N8 118.2(5) . . ?
C4 C5 C6 116.9(10) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C7 C6 C5 122.8(7) . . ?
C7 C6 N11 119.0(5) . . ?
C5 C6 N11 118.2(7) . . ?
C6 C7 C2 118.3(6) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
O9 N8 O10 124.6(6) . . ?
O9 N8 C4 117.5(5) . . ?
O10 N8 C4 117.9(5) . . ?
O13 N11 O12 125.1(5) . . ?
O13 N11 C6 117.8(5) . . ?
O12 N11 C6 117.1(5) . . ?
C16 C15 C20 121.7(10) . . ?
C16 C15 I14 119.2(6) . . ?
C20 C15 I14 119.1(6) . . ?
C15 C16 C17 118.1(7) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 122.6(6) . . ?
C18 C17 N21 119.2(7) . . ?
C16 C17 N21 118.2(5) . . ?
C17 C18 C19 116.8(9) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C18 C19 C20 123.3(7) . . ?
C18 C19 N24 119.0(7) . . ?
C20 C19 N24 117.8(5) . . ?
C15 C20 C19 117.5(7) . . ?
C15 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
O22 N21 O23 123.5(6) . . ?
O22 N21 C17 119.2(6) . . ?
O23 N21 C17 117.2(6) . . ?
O26 N24 O25 124.5(6) . . ?
O26 N24 C19 118.5(6) . . ?
O25 N24 C19 117.0(6) . . ?
C28 N27 C32 108.4(6) . . ?
C28 N27 C34 109.0(5) . . ?
C32 N27 C34 108.2(5) . . ?
N27 C28 C29 109.8(5) . . ?
N27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
N27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N30 C29 C28 109.9(5) . . ?
N30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
N30 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 N30 C31 108.5(6) . . ?
C29 N30 C33 107.5(5) . . ?
C31 N30 C33 107.8(5) . . ?
N30 C31 C32 109.9(5) . . ?
N30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N30 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N27 C32 C31 109.4(5) . . ?
N27 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
N27 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
N30 C33 C34 109.6(5) . . ?
N30 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N30 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N27 C34 C33 109.7(5) . . ?
N27 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
N27 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?

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
C7 C2 C3 C4 0.9(7) . . . . ?
I1 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 -3.1(8) . . . . ?
C2 C3 C4 N8 177.3(4) . . . . ?
C3 C4 C5 C6 2.9(8) . . . . ?
N8 C4 C5 C6 -177.4(5) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C4 C5 C6 N11 179.5(5) . . . . ?
C5 C6 C7 C2 -1.3(8) . . . . ?
N11 C6 C7 C2 178.6(4) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
I1 C2 C7 C6 -179.0(4) . . . . ?
C5 C4 N8 O9 -173.2(5) . . . . ?
C3 C4 N8 O9 6.4(7) . . . . ?
C5 C4 N8 O10 5.6(8) . . . . ?
C3 C4 N8 O10 -174.8(5) . . . . ?
C7 C6 N11 O13 -173.8(5) . . . . ?
C5 C6 N11 O13 6.0(7) . . . . ?
C7 C6 N11 O12 6.8(7) . . . . ?
C5 C6 N11 O12 -173.3(5) . . . . ?
C20 C15 C16 C17 1.0(8) . . . . ?
I14 C15 C16 C17 179.7(4) . . . . ?
C15 C16 C17 C18 1.9(8) . . . . ?
C15 C16 C17 N21 -178.9(5) . . . . ?
C16 C17 C18 C19 -2.9(8) . . . . ?
N21 C17 C18 C19 177.9(5) . . . . ?
C17 C18 C19 C20 1.1(9) . . . . ?
C17 C18 C19 N24 -178.2(5) . . . . ?
C16 C15 C20 C19 -2.6(8) . . . . ?
I14 C15 C20 C19 178.7(4) . . . . ?
C18 C19 C20 C15 1.5(8) . . . . ?
N24 C19 C20 C15 -179.1(4) . . . . ?
C18 C17 N21 O22 -180.0(5) . . . . ?
C16 C17 N21 O22 0.8(8) . . . . ?
C18 C17 N21 O23 -1.1(8) . . . . ?
C16 C17 N21 O23 179.6(5) . . . . ?
C18 C19 N24 O26 174.9(5) . . . . ?
C20 C19 N24 O26 -4.5(7) . . . . ?
C18 C19 N24 O25 -5.2(8) . . . . ?
C20 C19 N24 O25 175.4(5) . . . . ?
C32 N27 C28 C29 -50.8(7) . . . . ?
C34 N27 C28 C29 66.7(6) . . . . ?
N27 C28 C29 N30 -14.5(6) . . . . ?
C28 C29 N30 C31 66.0(7) . . . . ?
C28 C29 N30 C33 -50.4(7) . . . . ?
C29 N30 C31 C32 -48.4(7) . . . . ?
C33 N30 C31 C32 67.7(6) . . . . ?
C28 N27 C32 C31 68.5(7) . . . . ?
C34 N27 C32 C31 -49.6(7) . . . . ?
N30 C31 C32 N27 -16.3(6) . . . . ?
C29 N30 C33 C34 68.1(6) . . . . ?
C31 N30 C33 C34 -48.7(6) . . . . ?
C28 N27 C34 C33 -49.0(7) . . . . ?
C32 N27 C34 C33 68.7(6) . . . . ?
N30 C33 C34 N27 -16.6(6) . . . . ?


# Attachment '2.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-09-03 at 16:01:12
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : C:\Program Files\wingx\files\archive.dat
# CIF files read : import dreduc struct

#
# CCDC ELECTRONIC DATA DEPOSITION FORM (CIF)
#
# This electronic data deposition form can be used:
#
# (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or
# (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC
#
# A comprehensive archive of CIF resources is maintained by the IUCr
# at its Chester office. This can be accessed
# by anonymous ftp to ftp.iucr.org
# or via the WWW at http://www.iucr.org/cif/home.html
# If data items in this form are not available or not applicable
# then ignore these items
# A few items specific to CCDC input are indicated by _ccdc_
#
# Submission and help information is provided at the end of this form
#-------------------------------------------------------------------------
#1 Global data block identification for start of deposition

data_2
_database_code_depnum_ccdc_archive 'CCDC 705883'

_audit_creation_date             2008-09-03T16:01:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C6 H12 N2, 2(C6 H3 I N2 O4)'
_chemical_formula_sum            'C18 H18 I2 N6 O8'
_chemical_formula_weight         700.18
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2543(2)
_cell_length_b                   9.1438(2)
_cell_length_c                   18.6546(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.1680(10)
_cell_angle_gamma                90
_cell_volume                     2335.25(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8189
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      27.50
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing et al., 1995)'
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_T_max  0.577

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.301121E-1
_diffrn_orient_matrix_ub_12      -0.186203E-1
_diffrn_orient_matrix_ub_13      -0.543856E-1
_diffrn_orient_matrix_ub_21      0.663439E-1
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      -0.83102E-2
_diffrn_orient_matrix_ub_31      0.52028E-2
_diffrn_orient_matrix_ub_32      -0.107767
_diffrn_orient_matrix_ub_33      0.93969E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_number            29926
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4100
_reflns_number_gt                3763
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0121P)²+7.8512P] where P=(Fo²+2Fc²)/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_number_reflns         4100
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
I1 I 0.50223(2) 0.67379(3) 0.400780(15) 0.03472(9) Uani 1 1 d . . .
C2 C 0.6211(3) 0.7939(4) 0.3874(2) 0.0243(8) Uani 1 1 d . . .
C3 C 0.6451(3) 0.7901(4) 0.3203(2) 0.0255(8) Uani 1 1 d . . .
H3 H 0.6113 0.7276 0.2809 0.031 Uiso 1 1 calc R . .
C4 C 0.7200(3) 0.8806(4) 0.3124(2) 0.0230(8) Uani 1 1 d . . .
C5 C 0.7707(3) 0.9741(4) 0.3677(2) 0.0229(8) Uani 1 1 d . . .
H5 H 0.821 1.0363 0.3609 0.028 Uiso 1 1 calc R . .
C6 C 0.7442(3) 0.9722(4) 0.4336(2) 0.0224(8) Uani 1 1 d . . .
C7 C 0.6711(3) 0.8831(4) 0.4459(2) 0.0219(8) Uani 1 1 d . . .
H7 H 0.6561 0.8832 0.4924 0.026 Uiso 1 1 calc R . .
N8 N 0.7457(3) 0.8792(4) 0.24090(19) 0.0291(8) Uani 1 1 d . . .
O9 O 0.7017(3) 0.7939(3) 0.19260(16) 0.0436(8) Uani 1 1 d . . .
O10 O 0.8083(2) 0.9641(3) 0.23350(16) 0.0372(7) Uani 1 1 d . . .
N11 N 0.7965(2) 1.0753(4) 0.49558(18) 0.0250(7) Uani 1 1 d . . .
O12 O 0.7766(2) 1.0617(4) 0.55388(16) 0.0425(8) Uani 1 1 d . . .
O13 O 0.8508(2) 1.1610(4) 0.48093(17) 0.0424(8) Uani 1 1 d . . .
I14 I 0.042295(17) 0.36106(3) 0.643304(13) 0.02125(8) Uani 1 1 d . . .
C15 C 0.1011(3) 0.3653(4) 0.5507(2) 0.0218(8) Uani 1 1 d . . .
C16 C 0.1737(3) 0.4648(4) 0.5461(2) 0.0214(8) Uani 1 1 d . . .
H16 H 0.1976 0.5351 0.5843 0.026 Uiso 1 1 calc R . .
C17 C 0.2096(3) 0.4581(4) 0.4848(2) 0.0209(8) Uani 1 1 d . . .
C18 C 0.1777(3) 0.3594(4) 0.4270(2) 0.0213(8) Uani 1 1 d . . .
H18 H 0.2046 0.3564 0.3857 0.026 Uiso 1 1 calc R . .
C19 C 0.1045(3) 0.2652(4) 0.4329(2) 0.0221(8) Uani 1 1 d . . .
C20 C 0.0663(3) 0.2643(4) 0.4933(2) 0.0226(8) Uani 1 1 d . . .
H20 H 0.0171 0.196 0.4958 0.027 Uiso 1 1 calc R . .
N21 N 0.0640(2) 0.1625(4) 0.37100(19) 0.0287(8) Uani 1 1 d . . .
O22 O 0.0884(2) 0.1778(3) 0.31361(16) 0.0385(7) Uani 1 1 d . . .
O23 O 0.0072(2) 0.0685(4) 0.38035(19) 0.0471(9) Uani 1 1 d . . .
N24 N 0.2857(2) 0.5634(4) 0.47960(18) 0.0275(8) Uani 1 1 d . . .
O25 O 0.3079(2) 0.5680(4) 0.42040(17) 0.0445(8) Uani 1 1 d . . .
O26 O 0.3214(2) 0.6418(4) 0.53301(16) 0.0384(8) Uani 1 1 d . . .
N27 N -0.1371(2) 0.2971(4) 0.85702(18) 0.0242(7) Uani 1 1 d . . .
C28 C -0.1709(3) 0.1914(5) 0.7959(2) 0.0325(10) Uani 1 1 d . . .
H28A H -0.2416 0.2059 0.7721 0.039 Uiso 1 1 calc R . .
H28B H -0.1613 0.0908 0.8162 0.039 Uiso 1 1 calc R . .
C29 C -0.1140(3) 0.2104(5) 0.7364(2) 0.0326(10) Uani 1 1 d . . .
H29A H -0.077 0.12 0.7335 0.039 Uiso 1 1 calc R . .
H29B H -0.1606 0.2279 0.6868 0.039 Uiso 1 1 calc R . .
N30 N -0.0465(2) 0.3343(3) 0.75669(17) 0.0199(7) Uani 1 1 d . . .
C31 C 0.0234(3) 0.3021(5) 0.8288(2) 0.0316(10) Uani 1 1 d . . .
H31A H 0.0697 0.3846 0.8438 0.038 Uiso 1 1 calc R . .
H31B H 0.0613 0.2134 0.8244 0.038 Uiso 1 1 calc R . .
C32 C -0.0316(3) 0.2774(5) 0.8890(2) 0.0293(9) Uani 1 1 d . . .
H32A H -0.0184 0.1773 0.9096 0.035 Uiso 1 1 calc R . .
H32B H -0.0074 0.3476 0.9305 0.035 Uiso 1 1 calc R . .
C33 C -0.1552(3) 0.4446(5) 0.8257(2) 0.0325(10) Uani 1 1 d . . .
H33A H -0.1308 0.5179 0.8657 0.039 Uiso 1 1 calc R . .
H33B H -0.2263 0.4599 0.8045 0.039 Uiso 1 1 calc R . .
C34 C -0.1024(3) 0.4648(5) 0.7636(2) 0.0328(10) Uani 1 1 d . . .
H34A H -0.1514 0.4845 0.7154 0.039 Uiso 1 1 calc R . .
H34B H -0.058 0.5501 0.7758 0.039 Uiso 1 1 calc R . .


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
I1 C2 2.092(4) . ?
I1 O25 3.050(3) . ?
C2 C3 1.386(5) . ?
C2 C7 1.391(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.95 . ?
C4 C5 1.379(5) . ?
C4 N8 1.479(5) . ?
C5 C6 1.384(5) . ?
C5 H5 0.95 . ?
C6 C7 1.390(5) . ?
C6 N11 1.517(5) . ?
C7 H7 0.95 . ?
N8 O10 1.219(4) . ?
N8 O9 1.224(5) . ?
N11 O13 1.185(4) . ?
N11 O12 1.204(4) . ?
I14 C15 2.121(4) . ?
I14 N30 2.761(3) . ?
C15 C20 1.396(5) . ?
C15 C16 1.398(5) . ?
C16 C17 1.378(5) . ?
C16 H16 0.95 . ?
C17 C18 1.383(5) . ?
C17 N24 1.474(5) . ?
C18 C19 1.381(5) . ?
C18 H18 0.95 . ?
C19 C20 1.382(5) . ?
C19 N21 1.475(5) . ?
C20 H20 0.95 . ?
N21 O22 1.222(4) . ?
N21 O23 1.227(4) . ?
N24 O26 1.218(4) . ?
N24 O25 1.232(4) . ?
N27 C33 1.464(5) . ?
N27 C32 1.466(5) . ?
N27 C28 1.470(5) . ?
C28 C29 1.555(5) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 N30 1.467(5) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
N30 C34 1.461(5) . ?
N30 C31 1.463(5) . ?
C31 C32 1.556(5) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.559(5) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 I1 O25 166.81(13) . . ?
C3 C2 C7 121.5(3) . . ?
C3 C2 I1 120.4(3) . . ?
C7 C2 I1 118.0(3) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 H3 121 . . ?
C4 C3 H3 121 . . ?
C5 C4 C3 123.3(3) . . ?
C5 C4 N8 118.0(3) . . ?
C3 C4 N8 118.7(3) . . ?
C4 C5 C6 116.1(3) . . ?
C4 C5 H5 122 . . ?
C6 C5 H5 122 . . ?
C5 C6 C7 123.9(4) . . ?
C5 C6 N11 118.1(3) . . ?
C7 C6 N11 118.0(3) . . ?
C6 C7 C2 117.2(3) . . ?
C6 C7 H7 121.4 . . ?
C2 C7 H7 121.4 . . ?
O10 N8 O9 124.3(3) . . ?
O10 N8 C4 118.0(3) . . ?
O9 N8 C4 117.7(3) . . ?
O13 N11 O12 127.6(3) . . ?
O13 N11 C6 116.7(3) . . ?
O12 N11 C6 115.8(3) . . ?
C15 I14 N30 174.40(12) . . ?
C20 C15 C16 119.7(3) . . ?
C20 C15 I14 118.4(3) . . ?
C16 C15 I14 121.9(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 124.0(3) . . ?
C16 C17 N24 118.4(3) . . ?
C18 C17 N24 117.6(3) . . ?
C19 C18 C17 115.8(3) . . ?
C19 C18 H18 122.1 . . ?
C17 C18 H18 122.1 . . ?
C18 C19 C20 123.2(3) . . ?
C18 C19 N21 118.3(3) . . ?
C20 C19 N21 118.5(3) . . ?
C19 C20 C15 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
O22 N21 O23 124.3(3) . . ?
O22 N21 C19 118.0(3) . . ?
O23 N21 C19 117.7(3) . . ?
O26 N24 O25 124.1(3) . . ?
O26 N24 C17 118.6(3) . . ?
O25 N24 C17 117.3(3) . . ?
N24 O25 I1 126.0(2) . . ?
C33 N27 C32 108.8(3) . . ?
C33 N27 C28 108.2(3) . . ?
C32 N27 C28 108.3(3) . . ?
N27 C28 C29 110.9(3) . . ?
N27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108 . . ?
N30 C29 C28 109.7(3) . . ?
N30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
N30 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C34 N30 C31 109.4(3) . . ?
C34 N30 C29 108.6(3) . . ?
C31 N30 C29 108.2(3) . . ?
C34 N30 I14 111.9(2) . . ?
C31 N30 I14 112.5(2) . . ?
C29 N30 I14 106.2(2) . . ?
N30 C31 C32 110.0(3) . . ?
N30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N30 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N27 C32 C31 110.7(3) . . ?
N27 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
N27 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N27 C33 C34 109.7(3) . . ?
N27 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N27 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N30 C34 C33 110.9(3) . . ?
N30 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
N30 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108 . . ?

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
O25 I1 C2 C3 -110.1(5) . . . . ?
O25 I1 C2 C7 66.3(7) . . . . ?
C7 C2 C3 C4 -1.1(6) . . . . ?
I1 C2 C3 C4 175.2(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C2 C3 C4 N8 -179.3(3) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
N8 C4 C5 C6 179.8(3) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C4 C5 C6 N11 -178.9(3) . . . . ?
C5 C6 C7 C2 -1.6(6) . . . . ?
N11 C6 C7 C2 177.3(3) . . . . ?
C3 C2 C7 C6 2.1(6) . . . . ?
I1 C2 C7 C6 -174.3(3) . . . . ?
C5 C4 N8 O10 -2.3(5) . . . . ?
C3 C4 N8 O10 176.5(3) . . . . ?
C5 C4 N8 O9 178.6(4) . . . . ?
C3 C4 N8 O9 -2.6(5) . . . . ?
C5 C6 N11 O13 6.9(5) . . . . ?
C7 C6 N11 O13 -172.1(4) . . . . ?
C5 C6 N11 O12 -174.3(3) . . . . ?
C7 C6 N11 O12 6.8(5) . . . . ?
C20 C15 C16 C17 -0.9(5) . . . . ?
I14 C15 C16 C17 178.5(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C15 C16 C17 N24 179.6(3) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
N24 C17 C18 C19 -178.2(3) . . . . ?
C17 C18 C19 C20 -2.0(6) . . . . ?
C17 C18 C19 N21 176.9(3) . . . . ?
C18 C19 C20 C15 1.6(6) . . . . ?
N21 C19 C20 C15 -177.3(3) . . . . ?
C16 C15 C20 C19 -0.1(5) . . . . ?
I14 C15 C20 C19 -179.6(3) . . . . ?
C18 C19 N21 O22 -9.0(5) . . . . ?
C20 C19 N21 O22 170.0(4) . . . . ?
C18 C19 N21 O23 171.9(4) . . . . ?
C20 C19 N21 O23 -9.1(5) . . . . ?
C16 C17 N24 O26 7.7(5) . . . . ?
C18 C17 N24 O26 -173.0(4) . . . . ?
C16 C17 N24 O25 -171.1(4) . . . . ?
C18 C17 N24 O25 8.2(5) . . . . ?
O26 N24 O25 I1 25.7(6) . . . . ?
C17 N24 O25 I1 -155.6(2) . . . . ?
C2 I1 O25 N24 -81.5(6) . . . . ?
C33 N27 C28 C29 61.1(4) . . . . ?
C32 N27 C28 C29 -56.7(4) . . . . ?
N27 C28 C29 N30 -3.1(5) . . . . ?
C28 C29 N30 C34 -57.1(4) . . . . ?
C28 C29 N30 C31 61.5(4) . . . . ?
C28 C29 N30 I14 -177.6(3) . . . . ?
C34 N30 C31 C32 59.0(4) . . . . ?
C29 N30 C31 C32 -59.1(4) . . . . ?
I14 N30 C31 C32 -176.0(3) . . . . ?
C33 N27 C32 C31 -58.1(4) . . . . ?
C28 N27 C32 C31 59.3(4) . . . . ?
N30 C31 C32 N27 -1.5(5) . . . . ?
C32 N27 C33 C34 60.1(4) . . . . ?
C28 N27 C33 C34 -57.3(4) . . . . ?
C31 N30 C34 C33 -57.0(4) . . . . ?
C29 N30 C34 C33 60.8(4) . . . . ?
I14 N30 C34 C33 177.7(3) . . . . ?
N27 C33 C34 N30 -2.7(5) . . . . ?

# Attachment '3.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-08-25 at 12:34:38
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : C:\Program Files\wingx\files\archive.dat
# CIF files read : import dreduc struct

#
# CCDC ELECTRONIC DATA DEPOSITION FORM (CIF)
#
# This electronic data deposition form can be used:
#
# (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or
# (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC
#
# A comprehensive archive of CIF resources is maintained by the IUCr
# at its Chester office. This can be accessed
# by anonymous ftp to ftp.iucr.org
# or via the WWW at http://www.iucr.org/cif/home.html
# If data items in this form are not available or not applicable
# then ignore these items
# A few items specific to CCDC input are indicated by _ccdc_
#
# Submission and help information is provided at the end of this form
#-------------------------------------------------------------------------
#1 Global data block identification for start of deposition

data_3
_database_code_depnum_ccdc_archive 'CCDC 705884'

_audit_creation_date             2008-08-25T12:34:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C10 H8 N2, C6 H3 I N2 O4'
_chemical_formula_sum            'C16 H11 I N4 O4'
_chemical_formula_weight         450.19
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.6185(10)
_cell_length_b                   11.5873(10)
_cell_length_c                   21.7075(20)
_cell_angle_alpha                90
_cell_angle_beta                 97.7080(7)
_cell_angle_gamma                90
_cell_volume                     1649.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    28158
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing et al., 1995)'
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.821

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.851741E-1
_diffrn_orient_matrix_ub_12      -0.290713E-1
_diffrn_orient_matrix_ub_13      0.314325E-1
_diffrn_orient_matrix_ub_21      -0.118194
_diffrn_orient_matrix_ub_22      -0.97456E-2
_diffrn_orient_matrix_ub_23      -0.334662E-1
_diffrn_orient_matrix_ub_31      0.449726E-1
_diffrn_orient_matrix_ub_32      -0.80671E-1
_diffrn_orient_matrix_ub_33      -0.72843E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_number            24603
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3794
_reflns_number_gt                3454
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0086P)²+1.3501P] where P=(Fo²+2Fc²)/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_number_reflns         3794
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0419
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
I1 I 0.301793(17) 0.337994(11) 0.325118(5) 0.02011(5) Uani 1 1 d . . .
C2 C 0.5281(3) 0.31880(16) 0.26629(9) 0.0187(4) Uani 1 1 d . . .
C3 C 0.6611(3) 0.22554(17) 0.27582(9) 0.0193(4) Uani 1 1 d . . .
H3 H 0.6509 0.1719 0.3083 0.023 Uiso 1 1 calc R . .
C4 C 0.8091(3) 0.21281(16) 0.23663(9) 0.0188(4) Uani 1 1 d . . .
C5 C 0.8327(3) 0.28795(16) 0.18866(9) 0.0188(4) Uani 1 1 d . . .
H5 H 0.9362 0.2781 0.1627 0.023 Uiso 1 1 calc R . .
C6 C 0.6955(3) 0.37839(16) 0.18093(8) 0.0181(4) Uani 1 1 d . . .
C7 C 0.5434(3) 0.39583(16) 0.21826(9) 0.0190(4) Uani 1 1 d . . .
H7 H 0.4521 0.4591 0.2111 0.023 Uiso 1 1 calc R . .
N8 N 0.9478(2) 0.11303(14) 0.24727(8) 0.0227(3) Uani 1 1 d . . .
O9 O 0.9352(2) 0.05244(12) 0.29284(6) 0.0276(3) Uani 1 1 d . . .
O10 O 1.0670(2) 0.09517(14) 0.21001(8) 0.0398(4) Uani 1 1 d . . .
N11 N 0.7068(2) 0.45978(14) 0.12934(7) 0.0213(3) Uani 1 1 d . . .
O12 O 0.5896(2) 0.54252(13) 0.12433(7) 0.0305(3) Uani 1 1 d . . .
O13 O 0.8300(2) 0.44065(12) 0.09324(6) 0.0256(3) Uani 1 1 d . . .
N14 N 0.2399(3) 0.25418(16) 0.10677(8) 0.0268(4) Uani 1 1 d . . .
C15 C 0.3751(3) 0.16776(18) 0.11552(9) 0.0251(4) Uani 1 1 d . . .
H15 H 0.3666 0.1162 0.1491 0.03 Uiso 1 1 calc R . .
C16 C 0.5270(3) 0.14923(17) 0.07832(9) 0.0230(4) Uani 1 1 d . . .
H16 H 0.6193 0.0867 0.0868 0.028 Uiso 1 1 calc R . .
C17 C 0.5430(3) 0.22288(17) 0.02859(8) 0.0200(4) Uani 1 1 d . . .
C18 C 0.4036(3) 0.31326(18) 0.01921(9) 0.0253(4) Uani 1 1 d . . .
H18 H 0.4084 0.3661 -0.014 0.03 Uiso 1 1 calc R . .
C19 C 0.2574(3) 0.32506(19) 0.05909(10) 0.0282(5) Uani 1 1 d . . .
H19 H 0.164 0.3874 0.0521 0.034 Uiso 1 1 calc R . .
C20 C 0.7005(3) 0.20522(18) -0.01327(9) 0.0208(4) Uani 1 1 d . . .
C21 C 0.7612(3) 0.09502(19) -0.02791(10) 0.0260(4) Uani 1 1 d . . .
H21 H 0.705 0.0294 -0.0102 0.031 Uiso 1 1 calc R . .
C22 C 0.9045(3) 0.0814(2) -0.06856(10) 0.0290(5) Uani 1 1 d . . .
H22 H 0.9417 0.0053 -0.0789 0.035 Uiso 1 1 calc R . .
N23 N 0.9927(3) 0.17032(16) -0.09380(8) 0.0271(4) Uani 1 1 d . . .
C24 C 0.9361(3) 0.27604(19) -0.07882(9) 0.0265(4) Uani 1 1 d . . .
H24 H 0.9994 0.3401 -0.0958 0.032 Uiso 1 1 calc R . .
C25 C 0.7909(3) 0.29794(18) -0.04010(9) 0.0235(4) Uani 1 1 d . . .
H25 H 0.7533 0.375 -0.0319 0.028 Uiso 1 1 calc R . .


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
I1 C2 2.1062(18) . ?
C2 C7 1.386(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.95 . ?
C4 C5 1.382(3) . ?
C4 N8 1.475(2) . ?
C5 C6 1.382(3) . ?
C5 H5 0.95 . ?
C6 C7 1.389(3) . ?
C6 N11 1.474(2) . ?
C7 H7 0.95 . ?
N8 O10 1.221(2) . ?
N8 O9 1.225(2) . ?
N11 O13 1.224(2) . ?
N11 O12 1.229(2) . ?
N14 C19 1.339(3) . ?
N14 C15 1.340(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.95 . ?
C16 C17 1.391(3) . ?
C16 H16 0.95 . ?
C17 C18 1.392(3) . ?
C17 C20 1.486(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.388(3) . ?
C20 C25 1.395(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.95 . ?
C22 N23 1.337(3) . ?
C22 H22 0.95 . ?
N23 C24 1.334(3) . ?
C24 C25 1.382(3) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?

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
C7 C2 C3 120.19(17) . . ?
C7 C2 I1 121.19(14) . . ?
C3 C2 I1 118.61(13) . . ?
C4 C3 C2 118.39(17) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 123.70(17) . . ?
C5 C4 N8 118.74(16) . . ?
C3 C4 N8 117.56(17) . . ?
C6 C5 C4 115.48(17) . . ?
C6 C5 H5 122.3 . . ?
C4 C5 H5 122.3 . . ?
C5 C6 C7 123.73(17) . . ?
C5 C6 N11 118.55(16) . . ?
C7 C6 N11 117.71(17) . . ?
C2 C7 C6 118.49(17) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
O10 N8 O9 123.90(17) . . ?
O10 N8 C4 118.23(16) . . ?
O9 N8 C4 117.87(15) . . ?
O13 N11 O12 123.44(16) . . ?
O13 N11 C6 118.46(16) . . ?
O12 N11 C6 118.09(15) . . ?
C19 N14 C15 116.26(17) . . ?
N14 C15 C16 123.75(19) . . ?
N14 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 119.54(19) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 117.18(17) . . ?
C16 C17 C20 121.51(18) . . ?
C18 C17 C20 121.31(18) . . ?
C19 C18 C17 119.09(19) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N14 C19 C18 124.2(2) . . ?
N14 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C21 C20 C25 117.37(18) . . ?
C21 C20 C17 120.98(18) . . ?
C25 C20 C17 121.64(18) . . ?
C20 C21 C22 119.55(19) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N23 C22 C21 123.1(2) . . ?
N23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 N23 C22 117.11(17) . . ?
N23 C24 C25 123.89(19) . . ?
N23 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C24 C25 C20 118.99(19) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 0.6(3) . . . . ?
I1 C2 C3 C4 179.56(13) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 N8 -179.65(16) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
N8 C4 C5 C6 179.10(16) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C4 C5 C6 N11 -177.92(16) . . . . ?
C3 C2 C7 C6 -0.9(3) . . . . ?
I1 C2 C7 C6 -179.81(13) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
N11 C6 C7 C2 178.77(16) . . . . ?
C5 C4 N8 O10 -6.1(3) . . . . ?
C3 C4 N8 O10 173.82(18) . . . . ?
C5 C4 N8 O9 174.43(17) . . . . ?
C3 C4 N8 O9 -5.6(3) . . . . ?
C5 C6 N11 O13 3.9(2) . . . . ?
C7 C6 N11 O13 -174.63(16) . . . . ?
C5 C6 N11 O12 -177.13(17) . . . . ?
C7 C6 N11 O12 4.3(2) . . . . ?
C19 N14 C15 C16 -0.2(3) . . . . ?
N14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C15 C16 C17 C20 -178.82(17) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C20 C17 C18 C19 179.07(18) . . . . ?
C15 N14 C19 C18 0.5(3) . . . . ?
C17 C18 C19 N14 -0.3(3) . . . . ?
C16 C17 C20 C21 34.7(3) . . . . ?
C18 C17 C20 C21 -144.6(2) . . . . ?
C16 C17 C20 C25 -146.33(19) . . . . ?
C18 C17 C20 C25 34.4(3) . . . . ?
C25 C20 C21 C22 -0.9(3) . . . . ?
C17 C20 C21 C22 178.18(18) . . . . ?
C20 C21 C22 N23 1.6(3) . . . . ?
C21 C22 N23 C24 -0.6(3) . . . . ?
C22 N23 C24 C25 -1.2(3) . . . . ?
N23 C24 C25 C20 1.9(3) . . . . ?
C21 C20 C25 C24 -0.7(3) . . . . ?
C17 C20 C25 C24 -179.79(18) . . . . ?


