# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 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_k11dc3a
_database_code_depnum_ccdc_archive 'CCDC 918763'
#TrackingRef 'k11dc3a.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 I N2 O4'
_chemical_formula_weight         516.32
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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
_cell_length_a                   9.4740(1)
_cell_length_b                   21.0690(2)
_cell_length_c                   22.6350(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4518.12(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    41307
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.48
_exptl_crystal_description       tabloid
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    1.448
# Absorption correction
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65108
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3968
_reflns_number_gt                3224
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_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.
Incomplete phase transistion upon cooling to 150 K. Thus, structure
completed at 298 K. H-bonding in lattice.
;
_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^)+(0.0835P)^2^+14.8885P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3968
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.02282(8) 0.29613(3) 0.02846(3) 0.1187(4) Uani 1 1 d . . .
O1 O 0.4507(4) 0.34882(19) 0.14997(16) 0.0600(10) Uani 1 1 d . . .
O2 O 0.6714(5) 0.3857(3) 0.1538(2) 0.0972(17) Uani 1 1 d . . .
O3 O 0.4381(7) 0.4690(2) 0.2924(2) 0.0923(15) Uani 1 1 d . . .
O4 O 0.3637(8) 0.4594(2) 0.2004(3) 0.120(2) Uani 1 1 d . . .
N1 N 0.2296(8) 0.0889(2) 0.1892(3) 0.0897(19) Uani 1 1 d . . .
H1 H 0.1983 0.0524 0.2027 0.108 Uiso 1 1 calc R . .
N2 N 0.4586(5) 0.3744(2) 0.2507(2) 0.0540(10) Uani 1 1 d . . .
C1 C 0.0561(7) 0.2262(3) 0.0862(3) 0.0715(17) Uani 1 1 d . . .
C2 C -0.0311(8) 0.1764(5) 0.1006(4) 0.093(2) Uani 1 1 d . . .
H2 H -0.1245 0.1752 0.0854 0.111 Uiso 1 1 calc R . .
C3 C 0.0145(9) 0.1286(4) 0.1365(4) 0.095(3) Uani 1 1 d . . .
H3 H -0.0465 0.0948 0.1473 0.113 Uiso 1 1 calc R . .
C4 C 0.1528(8) 0.1309(3) 0.1568(3) 0.0716(17) Uani 1 1 d . . .
C5 C 0.2418(6) 0.1830(2) 0.1444(2) 0.0539(12) Uani 1 1 d . . .
C6 C 0.1911(6) 0.2317(3) 0.1085(2) 0.0577(13) Uani 1 1 d . . .
H6 H 0.2478 0.2676 0.0997 0.069 Uiso 1 1 calc R . .
C7 C 0.3758(6) 0.1708(2) 0.1716(2) 0.0564(13) Uani 1 1 d . . .
C8 C 0.3629(9) 0.1121(3) 0.1975(3) 0.0763(19) Uani 1 1 d . . .
H8 H 0.4361 0.0908 0.2182 0.092 Uiso 1 1 calc R . .
C9 C 0.4994(6) 0.2156(3) 0.1718(3) 0.0591(14) Uani 1 1 d . . .
H9 H 0.5036 0.2372 0.1325 0.071 Uiso 1 1 calc R . .
C10 C 0.6400(8) 0.1823(4) 0.1823(4) 0.095(2) Uani 1 1 d . . .
H10A H 0.7171 0.2130 0.1785 0.143 Uiso 1 1 calc R . .
H10B H 0.6523 0.1485 0.1530 0.143 Uiso 1 1 calc R . .
H10C H 0.6411 0.1639 0.2220 0.143 Uiso 1 1 calc R . .
C11 C 0.4779(6) 0.2654(3) 0.2184(2) 0.0536(12) Uani 1 1 d . . .
H11 H 0.4745 0.2518 0.2583 0.064 Uiso 1 1 calc R . .
C12 C 0.4634(5) 0.3270(2) 0.2079(2) 0.0495(11) Uani 1 1 d . . .
C13 C 0.5649(8) 0.3798(3) 0.1273(3) 0.0712(16) Uani 1 1 d . . .
C14 C 0.5303(9) 0.4022(4) 0.0658(3) 0.096(3) Uani 1 1 d . . .
H14A H 0.5138 0.3647 0.0405 0.116 Uiso 1 1 calc R . .
H14B H 0.4412 0.4268 0.0673 0.116 Uiso 1 1 calc R . .
C15 C 0.6418(8) 0.4424(3) 0.0380(3) 0.0712(16) Uani 1 1 d . . .
C16 C 0.7094(8) 0.4243(4) -0.0124(3) 0.0819(19) Uani 1 1 d . . .
H16 H 0.6893 0.3841 -0.0293 0.098 Uiso 1 1 calc R . .
C17 C 0.8060(10) 0.4635(5) -0.0389(3) 0.102(3) Uani 1 1 d . . .
H17 H 0.8535 0.4499 -0.0737 0.122 Uiso 1 1 calc R . .
C18 C 0.8342(10) 0.5217(5) -0.0158(4) 0.099(2) Uani 1 1 d . . .
H18 H 0.8982 0.5493 -0.0353 0.119 Uiso 1 1 calc R . .
C19 C 0.7728(13) 0.5400(4) 0.0341(5) 0.126(4) Uani 1 1 d . . .
H19 H 0.7937 0.5804 0.0506 0.151 Uiso 1 1 calc R . .
C20 C 0.6782(12) 0.4999(4) 0.0619(4) 0.126(4) Uani 1 1 d . . .
H20 H 0.6375 0.5125 0.0984 0.151 Uiso 1 1 calc R . .
C21 C 0.4152(9) 0.4354(3) 0.2433(3) 0.0767(18) Uani 1 1 d . . .
C22 C 0.5095(8) 0.3630(3) 0.3101(3) 0.0789(19) Uani 1 1 d . . .
H22A H 0.6080 0.3473 0.3100 0.095 Uiso 1 1 calc R . .
H22B H 0.4488 0.3323 0.3314 0.095 Uiso 1 1 calc R . .
C23 C 0.4993(9) 0.4291(4) 0.3370(3) 0.086(2) Uani 1 1 d . . .
H23A H 0.4391 0.4285 0.3727 0.103 Uiso 1 1 calc R . .
H23B H 0.5942 0.4449 0.3481 0.103 Uiso 1 1 calc R . .
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 0.1272(6) 0.1193(6) 0.1095(5) -0.0182(3) -0.0504(4) 0.0374(4)
O1 0.065(2) 0.062(2) 0.053(2) 0.0099(17) -0.0097(18) -0.0084(19)
O2 0.070(3) 0.140(5) 0.082(3) 0.038(3) -0.011(3) -0.032(3)
O3 0.134(4) 0.049(2) 0.093(3) -0.010(2) -0.009(3) -0.008(3)
O4 0.205(7) 0.058(3) 0.098(4) 0.007(3) -0.033(4) 0.047(4)
N1 0.143(6) 0.045(3) 0.081(4) 0.001(3) 0.014(4) -0.026(3)
N2 0.061(3) 0.047(2) 0.053(2) 0.005(2) -0.007(2) -0.003(2)
C1 0.065(4) 0.074(4) 0.076(4) -0.021(3) -0.001(3) 0.002(3)
C2 0.068(4) 0.123(7) 0.088(5) -0.032(5) 0.004(4) -0.016(5)
C3 0.096(6) 0.096(6) 0.092(5) -0.023(5) 0.021(5) -0.053(5)
C4 0.095(5) 0.056(3) 0.064(4) -0.009(3) 0.015(3) -0.019(3)
C5 0.065(3) 0.042(2) 0.055(3) -0.009(2) 0.011(3) -0.007(2)
C6 0.061(3) 0.050(3) 0.062(3) -0.010(2) 0.002(3) 0.001(2)
C7 0.076(4) 0.038(3) 0.055(3) -0.003(2) 0.007(3) 0.005(2)
C8 0.120(6) 0.047(3) 0.063(4) 0.005(3) 0.005(4) 0.011(4)
C9 0.059(3) 0.061(3) 0.057(3) -0.002(3) 0.003(3) 0.004(3)
C10 0.075(5) 0.108(6) 0.102(5) -0.024(5) -0.002(4) 0.033(4)
C11 0.061(3) 0.049(3) 0.051(3) 0.004(2) 0.002(2) 0.002(2)
C12 0.048(3) 0.053(3) 0.048(3) 0.005(2) -0.003(2) -0.007(2)
C13 0.074(4) 0.083(4) 0.056(3) 0.015(3) 0.003(3) -0.014(3)
C14 0.112(6) 0.113(6) 0.064(4) 0.027(4) -0.010(4) -0.030(5)
C15 0.086(4) 0.071(4) 0.057(3) 0.013(3) 0.003(3) 0.003(3)
C16 0.094(5) 0.093(5) 0.059(4) -0.005(3) -0.011(4) -0.008(4)
C17 0.093(5) 0.145(8) 0.068(4) -0.016(5) 0.016(4) -0.023(5)
C18 0.102(6) 0.113(6) 0.082(5) 0.025(5) 0.004(5) -0.020(5)
C19 0.184(11) 0.058(4) 0.135(8) -0.008(5) 0.051(7) -0.010(6)
C20 0.177(10) 0.083(5) 0.118(7) -0.017(5) 0.078(7) -0.010(6)
C21 0.101(5) 0.050(3) 0.079(4) -0.001(3) -0.007(4) 0.003(3)
C22 0.104(5) 0.074(4) 0.059(4) -0.002(3) -0.020(3) 0.010(4)
C23 0.099(5) 0.082(5) 0.076(4) -0.017(4) -0.010(4) -0.015(4)
_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 C1 2.108(7) . ?
O1 C13 1.364(7) . ?
O1 C12 1.394(6) . ?
O2 C13 1.180(8) . ?
O3 C21 1.335(8) . ?
O3 C23 1.435(9) . ?
O4 C21 1.197(8) . ?
N1 C4 1.360(9) . ?
N1 C8 1.367(10) . ?
N1 H1 0.8800 . ?
N2 C21 1.360(7) . ?
N2 C12 1.394(7) . ?
N2 C22 1.448(8) . ?
C1 C2 1.375(11) . ?
C1 C6 1.380(9) . ?
C2 C3 1.363(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(8) . ?
C5 C6 1.393(8) . ?
C5 C7 1.434(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(8) . ?
C7 C9 1.505(8) . ?
C8 H8 0.9500 . ?
C9 C11 1.500(8) . ?
C9 C10 1.525(9) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.326(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.506(9) . ?
C14 C15 1.494(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.361(9) . ?
C15 C20 1.371(11) . ?
C16 C17 1.372(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.360(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.326(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.523(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O1 C12 116.2(4) . . ?
C21 O3 C23 110.0(5) . . ?
C4 N1 C8 109.6(5) . . ?
C4 N1 H1 125.2 . . ?
C8 N1 H1 125.2 . . ?
C21 N2 C12 127.0(5) . . ?
C21 N2 C22 111.8(5) . . ?
C12 N2 C22 121.1(5) . . ?
C2 C1 C6 122.3(7) . . ?
C2 C1 I1 117.9(6) . . ?
C6 C1 I1 119.8(5) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 118.1(7) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
N1 C4 C3 131.3(7) . . ?
N1 C4 C5 107.1(6) . . ?
C3 C4 C5 121.6(7) . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 C7 133.5(5) . . ?
C4 C5 C7 107.6(5) . . ?
C1 C6 C5 118.1(6) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C8 C7 C5 105.5(6) . . ?
C8 C7 C9 129.2(6) . . ?
C5 C7 C9 125.3(5) . . ?
N1 C8 C7 110.2(6) . . ?
N1 C8 H8 124.9 . . ?
C7 C8 H8 124.9 . . ?
C11 C9 C7 109.6(5) . . ?
C11 C9 C10 109.4(5) . . ?
C7 C9 C10 113.0(6) . . ?
C11 C9 H9 108.2 . . ?
C7 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 124.9(5) . . ?
C12 C11 H11 117.5 . . ?
C9 C11 H11 117.5 . . ?
C11 C12 N2 125.5(5) . . ?
C11 C12 O1 120.0(5) . . ?
N2 C12 O1 114.5(4) . . ?
O2 C13 O1 122.5(5) . . ?
O2 C13 C14 128.5(6) . . ?
O1 C13 C14 108.9(6) . . ?
C15 C14 C13 114.5(6) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 117.4(7) . . ?
C16 C15 C14 121.8(7) . . ?
C20 C15 C14 120.8(7) . . ?
C15 C16 C17 120.8(7) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.3(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.3(8) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.6(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.5(8) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O4 C21 O3 121.2(6) . . ?
O4 C21 N2 128.4(6) . . ?
O3 C21 N2 110.4(6) . . ?
N2 C22 C23 101.4(5) . . ?
N2 C22 H22A 111.5 . . ?
C23 C22 H22A 111.5 . . ?
N2 C22 H22B 111.5 . . ?
C23 C22 H22B 111.5 . . ?
H22A C22 H22B 109.3 . . ?
O3 C23 C22 106.2(5) . . ?
O3 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
O3 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
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
C6 C1 C2 C3 -2.2(11) . . . . ?
I1 C1 C2 C3 178.2(6) . . . . ?
C1 C2 C3 C4 -1.7(12) . . . . ?
C8 N1 C4 C3 179.2(7) . . . . ?
C8 N1 C4 C5 -0.2(7) . . . . ?
C2 C3 C4 N1 -175.0(7) . . . . ?
C2 C3 C4 C5 4.3(11) . . . . ?
N1 C4 C5 C6 176.4(5) . . . . ?
C3 C4 C5 C6 -3.1(9) . . . . ?
N1 C4 C5 C7 -0.8(6) . . . . ?
C3 C4 C5 C7 179.8(6) . . . . ?
C2 C1 C6 C5 3.4(9) . . . . ?
I1 C1 C6 C5 -177.0(4) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C7 C5 C6 C1 175.5(6) . . . . ?
C6 C5 C7 C8 -175.1(6) . . . . ?
C4 C5 C7 C8 1.5(6) . . . . ?
C6 C5 C7 C9 6.5(9) . . . . ?
C4 C5 C7 C9 -176.9(5) . . . . ?
C4 N1 C8 C7 1.2(7) . . . . ?
C5 C7 C8 N1 -1.6(7) . . . . ?
C9 C7 C8 N1 176.6(6) . . . . ?
C8 C7 C9 C11 -98.2(7) . . . . ?
C5 C7 C9 C11 79.7(7) . . . . ?
C8 C7 C9 C10 24.1(9) . . . . ?
C5 C7 C9 C10 -158.0(6) . . . . ?
C7 C9 C11 C12 -116.2(6) . . . . ?
C10 C9 C11 C12 119.4(7) . . . . ?
C9 C11 C12 N2 -172.7(5) . . . . ?
C9 C11 C12 O1 7.7(8) . . . . ?
C21 N2 C12 C11 -165.2(6) . . . . ?
C22 N2 C12 C11 18.1(9) . . . . ?
C21 N2 C12 O1 14.5(8) . . . . ?
C22 N2 C12 O1 -162.2(5) . . . . ?
C13 O1 C12 C11 -107.4(6) . . . . ?
C13 O1 C12 N2 73.0(6) . . . . ?
C12 O1 C13 O2 3.2(10) . . . . ?
C12 O1 C13 C14 -177.6(6) . . . . ?
O2 C13 C14 C15 -6.5(13) . . . . ?
O1 C13 C14 C15 174.4(7) . . . . ?
C13 C14 C15 C16 118.1(8) . . . . ?
C13 C14 C15 C20 -63.0(11) . . . . ?
C20 C15 C16 C17 -2.4(12) . . . . ?
C14 C15 C16 C17 176.5(8) . . . . ?
C15 C16 C17 C18 -1.0(13) . . . . ?
C16 C17 C18 C19 2.8(15) . . . . ?
C17 C18 C19 C20 -1.0(17) . . . . ?
C16 C15 C20 C19 4.2(15) . . . . ?
C14 C15 C20 C19 -174.7(10) . . . . ?
C18 C19 C20 C15 -2.6(18) . . . . ?
C23 O3 C21 O4 179.6(8) . . . . ?
C23 O3 C21 N2 -0.8(9) . . . . ?
C12 N2 C21 O4 5.7(13) . . . . ?
C22 N2 C21 O4 -177.4(9) . . . . ?
C12 N2 C21 O3 -173.9(5) . . . . ?
C22 N2 C21 O3 3.1(9) . . . . ?
C21 N2 C22 C23 -3.8(8) . . . . ?
C12 N2 C22 C23 173.4(5) . . . . ?
C21 O3 C23 C22 -1.6(9) . . . . ?
N2 C22 C23 O3 3.1(8) . . . . ?
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.229
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.089