# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_aka14
_database_code_depnum_ccdc_archive 'CCDC 260725'

_audit_creation_method SHELXL-97
_chemical_name_systematic
;
4-Iodo-2-(4-nitro-phenyl)-furan
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C10 H6 I N O3'
_chemical_formula_weight 315.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting Triclinic
_symmetry_space_group_name_H-M P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a 8.2679(1)
_cell_length_b 11.0675(1)
_cell_length_c 22.2477(2)
_cell_angle_alpha 84.927(1)
_cell_angle_beta 83.749(1)
_cell_angle_gamma 88.385(1)
_cell_volume 2015.39(4)
_cell_formula_units_Z 8
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?

_exptl_crystal_description polyhedron
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.34
_exptl_crystal_size_min 0.30
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.077
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1200
_exptl_absorpt_coefficient_mu 3.162
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.301
_exptl_absorpt_correction_T_max 0.450
_exptl_absorpt_process_details ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 20833
_diffrn_reflns_av_R_equivalents 0.0201
_diffrn_reflns_av_sigmaI/netI 0.0240
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_theta_min 0.92
_diffrn_reflns_theta_max 27.48
_reflns_number_total 9160
_reflns_number_gt 8200
_reflns_threshold_expression >2sigma(I)

_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SMART'
_computing_data_reduction 'Bruker SHELXTL'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.9374P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method SHELXL
_refine_ls_extinction_coef 0.00773(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns 9160
_refine_ls_number_parameters 542
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0255
_refine_ls_R_factor_gt 0.0210
_refine_ls_wR_factor_ref 0.0499
_refine_ls_wR_factor_gt 0.0485
_refine_ls_goodness_of_fit_ref 1.095
_refine_ls_restrained_S_all 1.095
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1_1 I 0.795320(18) 0.388737(13) 0.178470(7) 0.02973(5) Uani 1 1 d . . .
C1_1 C 0.9512(3) 0.24394(19) 0.15945(10) 0.0258(4) Uani 1 1 d . . .
N1_1 N 1.5350(2) -0.31708(17) 0.22570(9) 0.0296(4) Uani 1 1 d . . .
C2_1 C 1.0352(3) 0.1676(2) 0.20149(10) 0.0259(4) Uani 1 1 d . . .
H2_1 H 1.0357 0.1759 0.2436 0.031 Uiso 1 1 calc R . .
C3_1 C 1.1141(3) 0.0811(2) 0.16947(9) 0.0243(4) Uani 1 1 d . . .
O4_1 O 1.08432(19) 0.09939(14) 0.10950(7) 0.0304(3) Uani 1 1 d . . .
C5_1 C 0.9850(3) 0.1998(2) 0.10506(10) 0.0307(5) Uani 1 1 d . . .
H5_1 H 0.9453 0.2336 0.0686 0.037 Uiso 1 1 calc R . .
C6_1 C 1.2178(2) -0.0226(2) 0.18523(9) 0.0242(4) Uani 1 1 d . . .
C7_1 C 1.2881(3) -0.0326(2) 0.24010(10) 0.0269(5) Uani 1 1 d . . .
H7_1 H 1.2645 0.0274 0.2680 0.032 Uiso 1 1 calc R . .
C8_1 C 1.3913(3) -0.1288(2) 0.25384(10) 0.0272(5) Uani 1 1 d . . .
H8_1 H 1.4387 -0.1358 0.2911 0.033 Uiso 1 1 calc R . .
C9_1 C 1.4247(3) -0.21529(19) 0.21236(10) 0.0240(4) Uani 1 1 d . . .
C10_1 C 1.3550(3) -0.2091(2) 0.15832(10) 0.0286(5) Uani 1 1 d . . .
H10_1 H 1.3783 -0.2697 0.1307 0.034 Uiso 1 1 calc R . .
O11_1 O 1.6026(2) -0.32085(16) 0.27221(8) 0.0400(4) Uani 1 1 d . . .
C11_1 C 1.2508(3) -0.1128(2) 0.14549(10) 0.0275(5) Uani 1 1 d . . .
H11_1 H 1.2008 -0.1080 0.1089 0.033 Uiso 1 1 calc R . .
O12_1 O 1.5545(2) -0.39534(16) 0.18964(9) 0.0464(5) Uani 1 1 d . . .
I2_2 I 0.660925(18) 0.108545(13) 0.316641(7) 0.03033(5) Uani 1 1 d . . .
N1_2 N 1.3586(2) -0.62152(17) 0.27740(9) 0.0314(4) Uani 1 1 d . . .
C1_2 C 0.8055(3) -0.04235(19) 0.33733(10) 0.0271(4) Uani 1 1 d . . .
C2_2 C 0.8733(3) -0.1274(2) 0.29653(10) 0.0268(4) Uani 1 1 d . . .
H2_2 H 0.8589 -0.1274 0.2547 0.032 Uiso 1 1 calc R . .
C3_2 C 0.9627(3) -0.20853(19) 0.32942(9) 0.0250(4) Uani 1 1 d . . .
O4_2 O 0.9532(2) -0.17771(14) 0.38838(7) 0.0329(4) Uani 1 1 d . . .
C5_2 C 0.8564(3) -0.0766(2) 0.39137(11) 0.0344(5) Uani 1 1 d . . .
H5_2 H 0.8288 -0.0358 0.4270 0.041 Uiso 1 1 calc R . .
C6_2 C 1.0642(3) -0.31332(19) 0.31501(9) 0.0239(4) Uani 1 1 d . . .
C7_2 C 1.0540(3) -0.3694(2) 0.26174(10) 0.0280(5) Uani 1 1 d . . .
H7_2 H 0.9798 -0.3385 0.2342 0.034 Uiso 1 1 calc R . .
C8_2 C 1.1510(3) -0.4693(2) 0.24885(10) 0.0287(5) Uani 1 1 d . . .
H8_2 H 1.1445 -0.5071 0.2125 0.034 Uiso 1 1 calc R . .
C9_2 C 1.2580(3) -0.51385(19) 0.28976(10) 0.0251(4) Uani 1 1 d . . .
C10_2 C 1.2721(3) -0.4598(2) 0.34291(10) 0.0285(5) Uani 1 1 d . . .
H10_2 H 1.3463 -0.4914 0.3703 0.034 Uiso 1 1 calc R . .
O11_2 O 1.4535(3) -0.65721(18) 0.31416(9) 0.0504(5) Uani 1 1 d . . .
C11_2 C 1.1760(3) -0.3594(2) 0.35485(10) 0.0275(5) Uani 1 1 d . . .
H11_2 H 1.1855 -0.3206 0.3907 0.033 Uiso 1 1 calc R . .
O12_2 O 1.3436(2) -0.67166(16) 0.23140(8) 0.0411(4) Uani 1 1 d . . .
I3_3 I 0.334958(18) 0.922331(13) 0.448393(7) 0.03099(5) Uani 1 1 d . . .
N1_3 N 1.0629(2) 0.21308(17) 0.39806(9) 0.0318(4) Uani 1 1 d . . .
C1_3 C 0.4866(3) 0.77522(19) 0.46727(10) 0.0265(4) Uani 1 1 d . . .
C2_3 C 0.5641(3) 0.69646(19) 0.42509(10) 0.0272(5) Uani 1 1 d . . .
H2_3 H 0.5578 0.7024 0.3825 0.033 Uiso 1 1 calc R . .
C3_3 C 0.6481(3) 0.61178(19) 0.45725(10) 0.0250(4) Uani 1 1 d . . .
O4_3 O 0.6273(2) 0.63331(14) 0.51772(7) 0.0346(4) Uani 1 1 d . . .
C5_3 C 0.5280(3) 0.7340(2) 0.52211(11) 0.0345(5) Uani 1 1 d . . .
H5_3 H 0.4933 0.7695 0.5588 0.041 Uiso 1 1 calc R . .
C6_3 C 0.7517(3) 0.50868(19) 0.44164(10) 0.0239(4) Uani 1 1 d . . .
C7_3 C 0.7778(3) 0.4773(2) 0.38159(10) 0.0278(5) Uani 1 1 d . . .
H7_3 H 0.7256 0.5228 0.3507 0.033 Uiso 1 1 calc R . .
C8_3 C 0.8794(3) 0.3804(2) 0.36719(10) 0.0284(5) Uani 1 1 d . . .
H8_3 H 0.8982 0.3591 0.3265 0.034 Uiso 1 1 calc R . .
C9_3 C 0.9534(3) 0.31477(18) 0.41288(10) 0.0244(4) Uani 1 1 d . . .
C10_3 C 0.9282(3) 0.3422(2) 0.47300(10) 0.0297(5) Uani 1 1 d . . .
H10_3 H 0.9785 0.2951 0.5038 0.036 Uiso 1 1 calc R . .
C11_3 C 0.8281(3) 0.4400(2) 0.48651(10) 0.0290(5) Uani 1 1 d . . .
H11_3 H 0.8106 0.4611 0.5272 0.035 Uiso 1 1 calc R . .
O11_3 O 1.1050(2) 0.19899(17) 0.34465(8) 0.0470(5) Uani 1 1 d . . .
O12_3 O 1.1071(3) 0.14543(18) 0.44022(9) 0.0538(5) Uani 1 1 d . . .
I4_4 I 0.139624(18) 0.590584(13) 0.054018(7) 0.03038(5) Uani 1 1 d . . .
C1_4 C 0.2857(3) 0.44074(19) 0.03546(10) 0.0266(4) Uani 1 1 d . . .
N1_4 N 0.8377(2) -0.13765(17) 0.10105(9) 0.0307(4) Uani 1 1 d . . .
C2_4 C 0.3600(3) 0.3595(2) 0.07787(10) 0.0279(5) Uani 1 1 d . . .
H2_4 H 0.3531 0.3634 0.1206 0.033 Uiso 1 1 calc R . .
C3_4 C 0.4431(3) 0.2751(2) 0.04514(10) 0.0259(4) Uani 1 1 d . . .
O4_4 O 0.4234(2) 0.30023(15) -0.01543(7) 0.0365(4) Uani 1 1 d . . .
C5_4 C 0.3270(3) 0.4023(2) -0.01948(11) 0.0354(5) Uani 1 1 d . . .
H5_4 H 0.2939 0.4405 -0.0562 0.042 Uiso 1 1 calc R . .
C6_4 C 0.5439(3) 0.17024(19) 0.06041(10) 0.0254(4) Uani 1 1 d . . .
C7_4 C 0.5599(3) 0.12952(19) 0.12056(10) 0.0251(4) Uani 1 1 d . . .
H7_4 H 0.5047 0.1715 0.1524 0.030 Uiso 1 1 calc R . .
C8_4 C 0.6559(3) 0.02825(19) 0.13427(10) 0.0262(4) Uani 1 1 d . . .
H8_4 H 0.6664 0.0001 0.1753 0.031 Uiso 1 1 calc R . .
C9_4 C 0.7360(3) -0.03107(19) 0.08737(10) 0.0251(4) Uani 1 1 d . . .
C10_4 C 0.7245(3) 0.0075(2) 0.02702(10) 0.0343(5) Uani 1 1 d . . .
H10_4 H 0.7820 -0.0338 -0.0046 0.041 Uiso 1 1 calc R . .
O11_4 O 0.8299(2) -0.18374(16) 0.15331(8) 0.0461(5) Uani 1 1 d . . .
C11_4 C 0.6275(3) 0.1073(2) 0.01414(10) 0.0337(5) Uani 1 1 d . . .
H11_4 H 0.6168 0.1342 -0.0270 0.040 Uiso 1 1 calc R . .
O12_4 O 0.9287(2) -0.17668(17) 0.05910(8) 0.0471(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1_1 0.02915(8) 0.02393(8) 0.03557(9) -0.00124(6) -0.00409(6) 0.00746(6)
C1_1 0.0240(10) 0.0241(11) 0.0289(11) -0.0006(9) -0.0032(8) 0.0032(8)
N1_1 0.0281(10) 0.0263(10) 0.0332(10) 0.0013(8) -0.0033(8) 0.0048(8)
C2_1 0.0269(11) 0.0267(11) 0.0242(11) -0.0028(8) -0.0043(8) 0.0061(8)
C3_1 0.0252(10) 0.0276(11) 0.0201(10) -0.0009(8) -0.0043(8) 0.0028(8)
O4_1 0.0349(9) 0.0346(9) 0.0219(7) -0.0037(6) -0.0053(6) 0.0117(7)
C5_1 0.0314(12) 0.0321(12) 0.0281(11) 0.0020(9) -0.0073(9) 0.0094(9)
C6_1 0.0202(10) 0.0280(11) 0.0234(10) -0.0006(8) -0.0001(8) 0.0034(8)
C7_1 0.0316(11) 0.0268(11) 0.0225(11) -0.0036(8) -0.0042(9) 0.0041(9)
C8_1 0.0280(11) 0.0302(12) 0.0240(11) -0.0032(9) -0.0056(9) 0.0033(9)
C9_1 0.0242(10) 0.0204(10) 0.0269(11) 0.0007(8) -0.0029(8) 0.0027(8)
C10_1 0.0310(12) 0.0279(12) 0.0277(11) -0.0078(9) -0.0047(9) 0.0054(9)
O11_1 0.0434(10) 0.0420(10) 0.0350(9) 0.0024(8) -0.0142(8) 0.0128(8)
C11_1 0.0276(11) 0.0327(12) 0.0236(11) -0.0066(9) -0.0073(8) 0.0058(9)
O12_1 0.0545(12) 0.0354(10) 0.0523(11) -0.0158(8) -0.0151(9) 0.0225(9)
I2_2 0.03080(8) 0.02292(8) 0.03644(9) -0.00272(6) -0.00148(6) 0.00638(6)
N1_2 0.0337(11) 0.0280(10) 0.0317(10) -0.0030(8) -0.0022(8) 0.0072(8)
C1_2 0.0274(11) 0.0216(11) 0.0316(12) -0.0018(9) -0.0019(9) 0.0027(8)
C2_2 0.0312(11) 0.0258(11) 0.0231(11) -0.0014(8) -0.0033(9) 0.0045(9)
C3_2 0.0264(11) 0.0252(11) 0.0234(10) -0.0031(8) -0.0020(8) 0.0006(8)
O4_2 0.0424(9) 0.0323(9) 0.0252(8) -0.0068(7) -0.0081(7) 0.0118(7)
C5_2 0.0421(14) 0.0295(12) 0.0322(12) -0.0098(10) -0.0045(10) 0.0106(10)
C6_2 0.0254(10) 0.0214(10) 0.0240(10) 0.0014(8) -0.0011(8) 0.0018(8)
C7_2 0.0290(11) 0.0312(12) 0.0242(11) -0.0022(9) -0.0066(9) 0.0042(9)
C8_2 0.0317(12) 0.0305(12) 0.0248(11) -0.0063(9) -0.0044(9) 0.0040(9)
C9_2 0.0269(11) 0.0230(11) 0.0248(11) -0.0024(8) -0.0003(8) 0.0029(8)
C10_2 0.0334(12) 0.0281(12) 0.0244(11) -0.0010(9) -0.0083(9) 0.0054(9)
O11_2 0.0574(12) 0.0453(11) 0.0521(12) -0.0145(9) -0.0222(10) 0.0306(9)
C11_2 0.0350(12) 0.0257(11) 0.0224(10) -0.0037(8) -0.0059(9) 0.0059(9)
O12_2 0.0512(11) 0.0384(10) 0.0344(9) -0.0126(8) -0.0029(8) 0.0115(8)
I3_3 0.03298(8) 0.02298(8) 0.03714(9) -0.00420(6) -0.00544(6) 0.00869(6)
N1_3 0.0326(10) 0.0278(10) 0.0352(11) -0.0057(8) -0.0045(8) 0.0069(8)
C1_3 0.0269(11) 0.0199(10) 0.0326(12) -0.0038(9) -0.0030(9) 0.0048(8)
C2_3 0.0321(12) 0.0228(11) 0.0271(11) -0.0034(9) -0.0050(9) 0.0047(9)
C3_3 0.0279(11) 0.0230(11) 0.0243(10) -0.0032(8) -0.0026(8) 0.0015(8)
O4_3 0.0467(10) 0.0331(9) 0.0238(8) -0.0040(7) -0.0055(7) 0.0153(7)
C5_3 0.0431(14) 0.0297(12) 0.0304(12) -0.0073(10) -0.0033(10) 0.0147(10)
C6_3 0.0265(11) 0.0194(10) 0.0252(11) -0.0003(8) -0.0018(8) 0.0004(8)
C7_3 0.0321(12) 0.0258(11) 0.0257(11) -0.0003(9) -0.0068(9) 0.0038(9)
C8_3 0.0336(12) 0.0282(11) 0.0234(11) -0.0035(9) -0.0023(9) 0.0033(9)
C9_3 0.0268(11) 0.0183(10) 0.0279(11) -0.0025(8) -0.0024(8) 0.0041(8)
C10_3 0.0364(12) 0.0262(11) 0.0264(11) 0.0001(9) -0.0066(9) 0.0079(9)
C11_3 0.0393(13) 0.0270(11) 0.0207(10) -0.0034(9) -0.0033(9) 0.0072(9)
O11_3 0.0550(12) 0.0481(11) 0.0377(10) -0.0151(8) 0.0005(8) 0.0199(9)
O12_3 0.0708(14) 0.0436(11) 0.0461(11) -0.0033(9) -0.0116(10) 0.0352(10)
I4_4 0.02987(8) 0.02391(8) 0.03836(9) -0.00527(6) -0.00865(6) 0.00972(6)
C1_4 0.0229(10) 0.0224(10) 0.0341(12) -0.0013(9) -0.0043(9) 0.0061(8)
N1_4 0.0333(10) 0.0262(10) 0.0332(11) -0.0035(8) -0.0084(8) 0.0103(8)
C2_4 0.0303(11) 0.0254(11) 0.0273(11) -0.0014(9) -0.0026(9) 0.0065(9)
C3_4 0.0258(11) 0.0262(11) 0.0247(11) 0.0004(8) -0.0014(8) 0.0047(8)
O4_4 0.0451(10) 0.0387(10) 0.0245(8) -0.0014(7) -0.0051(7) 0.0224(8)
C5_4 0.0386(13) 0.0357(13) 0.0307(12) 0.0024(10) -0.0074(10) 0.0171(10)
C6_4 0.0233(10) 0.0246(11) 0.0272(11) 0.0002(8) -0.0009(8) 0.0049(8)
C7_4 0.0254(10) 0.0248(11) 0.0244(11) -0.0040(8) 0.0012(8) 0.0045(8)
C8_4 0.0289(11) 0.0247(11) 0.0237(10) 0.0021(8) -0.0014(8) 0.0018(8)
C9_4 0.0265(11) 0.0195(10) 0.0288(11) -0.0002(8) -0.0040(8) 0.0058(8)
C10_4 0.0403(13) 0.0352(13) 0.0264(12) -0.0043(10) -0.0017(10) 0.0159(10)
O11_4 0.0594(12) 0.0406(10) 0.0356(10) 0.0080(8) -0.0072(8) 0.0221(9)
C11_4 0.0410(13) 0.0353(13) 0.0234(11) -0.0007(9) -0.0026(10) 0.0171(10)
O12_4 0.0579(12) 0.0422(11) 0.0403(10) -0.0094(8) -0.0058(9) 0.0321(9)

_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_1 C1_1 2.072(2) . ?
C1_1 C5_1 1.344(3) . ?
C1_1 C2_1 1.428(3) . ?
N1_1 O11_1 1.225(2) . ?
N1_1 O12_1 1.227(2) . ?
N1_1 C9_1 1.460(3) . ?
C2_1 C3_1 1.354(3) . ?
C3_1 O4_1 1.379(2) . ?
C3_1 C6_1 1.454(3) . ?
O4_1 C5_1 1.366(3) . ?
C6_1 C11_1 1.393(3) . ?
C6_1 C7_1 1.403(3) . ?
C7_1 C8_1 1.380(3) . ?
C8_1 C9_1 1.390(3) . ?
C9_1 C10_1 1.384(3) . ?
C10_1 C11_1 1.381(3) . ?
I2_2 C1_2 2.074(2) . ?
N1_2 O12_2 1.226(2) . ?
N1_2 O11_2 1.227(3) . ?
N1_2 C9_2 1.463(3) . ?
C1_2 C5_2 1.337(3) . ?
C1_2 C2_2 1.426(3) . ?
C2_2 C3_2 1.361(3) . ?
C3_2 O4_2 1.378(2) . ?
C3_2 C6_2 1.451(3) . ?
O4_2 C5_2 1.359(3) . ?
C6_2 C7_2 1.397(3) . ?
C6_2 C11_2 1.404(3) . ?
C7_2 C8_2 1.380(3) . ?
C8_2 C9_2 1.388(3) . ?
C9_2 C10_2 1.388(3) . ?
C10_2 C11_2 1.376(3) . ?
I3_3 C1_3 2.069(2) . ?
N1_3 O11_3 1.224(2) . ?
N1_3 O12_3 1.228(3) . ?
N1_3 C9_3 1.462(3) . ?
C1_3 C5_3 1.341(3) . ?
C1_3 C2_3 1.426(3) . ?
C2_3 C3_3 1.352(3) . ?
C3_3 O4_3 1.379(3) . ?
C3_3 C6_3 1.451(3) . ?
O4_3 C5_3 1.370(3) . ?
C6_3 C11_3 1.396(3) . ?
C6_3 C7_3 1.403(3) . ?
C7_3 C8_3 1.382(3) . ?
C8_3 C9_3 1.384(3) . ?
C9_3 C10_3 1.390(3) . ?
C10_3 C11_3 1.378(3) . ?
I4_4 C1_4 2.069(2) . ?
C1_4 C5_4 1.336(3) . ?
C1_4 C2_4 1.421(3) . ?
N1_4 O11_4 1.223(2) . ?
N1_4 O12_4 1.234(2) . ?
N1_4 C9_4 1.459(3) . ?
C2_4 C3_4 1.360(3) . ?
C3_4 O4_4 1.378(3) . ?
C3_4 C6_4 1.448(3) . ?
O4_4 C5_4 1.366(3) . ?
C6_4 C7_4 1.393(3) . ?
C6_4 C11_4 1.403(3) . ?
C7_4 C8_4 1.386(3) . ?
C8_4 C9_4 1.380(3) . ?
C9_4 C10_4 1.385(3) . ?
C10_4 C11_4 1.374(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5_1 C1_1 C2_1 106.79(19) . . ?
C5_1 C1_1 I1_1 125.91(16) . . ?
C2_1 C1_1 I1_1 127.20(16) . . ?
O11_1 N1_1 O12_1 123.28(19) . . ?
O11_1 N1_1 C9_1 118.78(18) . . ?
O12_1 N1_1 C9_1 117.94(18) . . ?
C3_1 C2_1 C1_1 106.46(19) . . ?
C2_1 C3_1 O4_1 109.74(18) . . ?
C2_1 C3_1 C6_1 133.9(2) . . ?
O4_1 C3_1 C6_1 116.35(18) . . ?
C5_1 O4_1 C3_1 106.52(16) . . ?
C1_1 C5_1 O4_1 110.49(19) . . ?
C11_1 C6_1 C7_1 118.97(19) . . ?
C11_1 C6_1 C3_1 120.36(19) . . ?
C7_1 C6_1 C3_1 120.66(19) . . ?
C8_1 C7_1 C6_1 120.5(2) . . ?
C7_1 C8_1 C9_1 118.9(2) . . ?
C10_1 C9_1 C8_1 122.0(2) . . ?
C10_1 C9_1 N1_1 118.22(19) . . ?
C8_1 C9_1 N1_1 119.78(19) . . ?
C11_1 C10_1 C9_1 118.38(19) . . ?
C10_1 C11_1 C6_1 121.3(2) . . ?
O12_2 N1_2 O11_2 123.42(19) . . ?
O12_2 N1_2 C9_2 118.79(18) . . ?
O11_2 N1_2 C9_2 117.78(18) . . ?
C5_2 C1_2 C2_2 106.87(19) . . ?
C5_2 C1_2 I2_2 126.31(16) . . ?
C2_2 C1_2 I2_2 126.80(16) . . ?
C3_2 C2_2 C1_2 106.29(19) . . ?
C2_2 C3_2 O4_2 109.36(18) . . ?
C2_2 C3_2 C6_2 134.1(2) . . ?
O4_2 C3_2 C6_2 116.55(18) . . ?
C5_2 O4_2 C3_2 106.72(17) . . ?
C1_2 C5_2 O4_2 110.77(19) . . ?
C7_2 C6_2 C11_2 118.93(19) . . ?
C7_2 C6_2 C3_2 121.24(19) . . ?
C11_2 C6_2 C3_2 119.83(19) . . ?
C8_2 C7_2 C6_2 120.5(2) . . ?
C7_2 C8_2 C9_2 119.0(2) . . ?
C8_2 C9_2 C10_2 122.0(2) . . ?
C8_2 C9_2 N1_2 119.62(19) . . ?
C10_2 C9_2 N1_2 118.40(19) . . ?
C11_2 C10_2 C9_2 118.4(2) . . ?
C10_2 C11_2 C6_2 121.18(19) . . ?
O11_3 N1_3 O12_3 123.3(2) . . ?
O11_3 N1_3 C9_3 118.76(19) . . ?
O12_3 N1_3 C9_3 117.94(19) . . ?
C5_3 C1_3 C2_3 106.76(19) . . ?
C5_3 C1_3 I3_3 126.30(16) . . ?
C2_3 C1_3 I3_3 126.92(16) . . ?
C3_3 C2_3 C1_3 106.83(19) . . ?
C2_3 C3_3 O4_3 109.46(19) . . ?
C2_3 C3_3 C6_3 134.2(2) . . ?
O4_3 C3_3 C6_3 116.31(18) . . ?
C5_3 O4_3 C3_3 106.62(17) . . ?
C1_3 C5_3 O4_3 110.33(19) . . ?
C11_3 C6_3 C7_3 119.1(2) . . ?
C11_3 C6_3 C3_3 120.05(19) . . ?
C7_3 C6_3 C3_3 120.82(19) . . ?
C8_3 C7_3 C6_3 120.2(2) . . ?
C7_3 C8_3 C9_3 119.0(2) . . ?
C8_3 C9_3 C10_3 122.3(2) . . ?
C8_3 C9_3 N1_3 119.49(19) . . ?
C10_3 C9_3 N1_3 118.18(19) . . ?
C11_3 C10_3 C9_3 118.0(2) . . ?
C10_3 C11_3 C6_3 121.4(2) . . ?
C5_4 C1_4 C2_4 107.22(19) . . ?
C5_4 C1_4 I4_4 125.65(17) . . ?
C2_4 C1_4 I4_4 127.13(16) . . ?
O11_4 N1_4 O12_4 123.07(19) . . ?
O11_4 N1_4 C9_4 118.83(18) . . ?
O12_4 N1_4 C9_4 118.10(19) . . ?
C3_4 C2_4 C1_4 106.3(2) . . ?
C2_4 C3_4 O4_4 109.50(18) . . ?
C2_4 C3_4 C6_4 134.1(2) . . ?
O4_4 C3_4 C6_4 116.37(18) . . ?
C5_4 O4_4 C3_4 106.53(17) . . ?
C1_4 C5_4 O4_4 110.46(19) . . ?
C7_4 C6_4 C11_4 118.73(19) . . ?
C7_4 C6_4 C3_4 121.34(19) . . ?
C11_4 C6_4 C3_4 119.9(2) . . ?
C8_4 C7_4 C6_4 120.48(19) . . ?
C9_4 C8_4 C7_4 118.9(2) . . ?
C8_4 C9_4 C10_4 122.26(19) . . ?
C8_4 C9_4 N1_4 119.58(19) . . ?
C10_4 C9_4 N1_4 118.16(19) . . ?
C11_4 C10_4 C9_4 118.2(2) . . ?
C10_4 C11_4 C6_4 121.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max 0.690
_refine_diff_density_min -0.355
_refine_diff_density_rms 0.076