#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100371
_journal_coeditor_code         DE5020
_journal_date_accepted         2005-11-19
_journal_date_recd_electronic  2005-04-29
_journal_issue                 1
_journal_name_full             'Acta Crystallographica, Section B'
_journal_page_first            109
_journal_page_last             117
_journal_paper_category        FA
_journal_volume                62
_journal_year                  2006
_chemical_formula_moiety       'C7 H3 I2 N O'
_chemical_formula_sum          'C7 H3 I2 N O'
_chemical_formula_weight       370.90
_chemical_melting_point        ?
_chemical_name_common          Iodoxynil
_chemical_name_systematic
;
 3,5-diiodo-4-hydroxybenzonitrile / polymorph A
;
_symmetry_cell_setting         triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_audit_creation_method         SHELXTL
_cell_angle_alpha              97.320(10)
_cell_angle_beta               109.860(10)
_cell_angle_gamma              105.590(10)
_cell_formula_units_Z          4
_cell_length_a                 8.648(2)
_cell_length_b                 9.393(2)
_cell_length_c                 12.120(2)
_cell_measurement_reflns_used  2025
_cell_measurement_temperature  174(2)
_cell_measurement_theta_max    27.46
_cell_measurement_theta_min    2.59
_cell_volume                   865.5(3)
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_data_reduction      SAINT
_computing_molecular_graphics  SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement SHELXTL
_computing_structure_solution  'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature    174(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Siemens area detector diffractometer
;
_diffrn_measurement_method     '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.038
_diffrn_reflns_av_sigmaI/netI  0.047
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_l_max     15
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_number          10284
_diffrn_reflns_theta_full      27.50
_diffrn_reflns_theta_max       27.00
_diffrn_reflns_theta_min       1.84
_diffrn_standards_decay_%      'less than 1'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  7.207
_exptl_absorpt_correction_T_max .237
_exptl_absorpt_correction_T_min .121
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
 SADABS;  Sheldrick, 1996;  Blessing, 1995'
;
_exptl_crystal_colour          colorless
_exptl_crystal_density_diffrn  2.846
_exptl_crystal_density_meas    'not measured'
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     prism
_exptl_crystal_F_000           664
_exptl_crystal_size_max        .30
_exptl_crystal_size_mid        .25
_exptl_crystal_size_min        .20
_refine_diff_density_max       1.08
_refine_diff_density_min       -1.24
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.14
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   334
_refine_ls_number_reflns       3930
_refine_ls_number_restraints   220
_refine_ls_restrained_S_all    1.13
_refine_ls_R_factor_all        0.073
_refine_ls_R_factor_gt         0.050
_refine_ls_shift/su_max        0.001
_refine_ls_shift/su_mean       0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[\s^2^(Fo^2^)+(0.031P)^2^+5.03P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.093
_refine_ls_wR_factor_ref       0.099
_reflns_number_gt              3102
_reflns_number_total           3930
_reflns_threshold_expression   ' >2\s(I) '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C11 0.3419(5) 0.5807(7) 0.7810(6) 0.0190(16) Uani d PD 0.9568(18) A 1 C
C12 0.2741(4) 0.6649(7) 0.7047(6) 0.0198(17) Uani d PD 0.9568(18) A 1 C
H12 0.2521 0.7513 0.7374 0.024 Uiso calc PR 0.9568(18) A 1 H
I13 0.13338(8) 0.75915(8) 0.46927(6) 0.02092(18) Uani d PD 0.9568(18) A 1 I
C13 0.2370(8) 0.6287(8) 0.5834(7) 0.0159(15) Uani d PD 0.9568(18) A 1 C
O14 0.2305(7) 0.4560(6) 0.4128(5) 0.0261(14) Uani d PD 0.9568(18) A 1 O
H14 0.1858 0.5141 0.3760 0.031 Uiso calc PR 0.9568(18) A 1 H
C14 0.2692(9) 0.5027(8) 0.5347(7) 0.0176(16) Uani d PD 0.9568(18) A 1 C
I15 0.38083(8) 0.22502(7) 0.53200(6) 0.02361(18) Uani d PD 0.9568(18) A 1 I
C15 0.3394(9) 0.4168(8) 0.6092(7) 0.0177(16) Uani d PD 0.9568(18) A 1 C
C16 0.3783(9) 0.4552(8) 0.7340(7) 0.0205(17) Uani d PD 0.9568(18) A 1 C
H16 0.4282 0.3971 0.7854 0.025 Uiso calc PR 0.9568(18) A 1 H
N17 0.4085(10) 0.6505(9) 1.0075(7) 0.030(2) Uani d PD 0.9568(18) A 1 N
C17 0.3802(9) 0.6188(9) 0.9083(8) 0.0235(18) Uani d PD 0.9568(18) A 1 C
C21 0.1590(9) 0.2865(8) 0.0842(7) 0.0183(16) Uani d PD 0.9568(18) A 1 C
C22 0.2294(9) 0.2059(8) 0.1664(7) 0.0196(17) Uani d PD 0.9568(18) A 1 C
H22 0.2508 0.2366 0.2495 0.024 Uiso calc PR 0.9568(18) A 1 H
I23 0.37373(8) -0.04516(8) 0.24151(6) 0.0246(2) Uani d PD 0.9568(18) A 1 I
C23 0.2675(9) 0.0802(8) 0.1243(7) 0.0182(16) Uani d PD 0.9568(18) A 1 C
O24 0.2713(7) -0.0887(6) -0.0453(5) 0.0290(14) Uani d PD 0.9568(18) A 1 O
H24 0.3140 -0.1288 0.0105 0.035 Uiso calc PR 0.9568(18) A 1 H
C24 0.2351(9) 0.0348(8) 0.0013(7) 0.0185(16) Uani d PD 0.9568(18) A 1 C
I25 0.11671(9) 0.04370(8) -0.26068(5) 0.02799(19) Uani d PD 0.9568(18) A 1 I
C25 0.1650(9) 0.1154(8) -0.0784(6) 0.0169(15) Uani d PD 0.9568(18) A 1 C
C26 0.1262(9) 0.2417(9) -0.0361(7) 0.0225(18) Uani d PD 0.9568(18) A 1 C
H26 0.0770 0.2966 -0.0909 0.027 Uiso calc PR 0.9568(18) A 1 H
N27 0.0879(11) 0.5155(9) 0.1669(8) 0.040(3) Uani d PD 0.9568(18) A 1 N
C27 0.1213(10) 0.4167(10) 0.1291(8) 0.030(2) Uani d PD 0.9568(18) A 1 C
C11A 0.342(2) 0.882(3) 1.0711(18) 0.019 Uiso d PD 0.0207(10) B 6 C
C12A 0.274(2) 0.969(2) 0.997(2) 0.019 Uiso d PD 0.0207(10) B 6 C
H12A 0.2537 1.0549 1.0318 0.023 Uiso calc PR 0.0207(10) B 6 H
I13A 0.1340(19) 1.070(2) 0.765(3) 0.021 Uiso d PD 0.0207(10) B 6 I
C13A 0.2356(18) 0.935(2) 0.876(2) 0.017 Uiso d PD 0.0207(10) B 6 C
O14A 0.2300(19) 0.769(2) 0.7022(17) 0.026 Uiso d PD 0.0207(10) B 6 O
H14A 0.1855 0.8278 0.6669 0.031 Uiso calc PR 0.0207(10) B 6 H
C14A 0.2655(18) 0.810(2) 0.8240(18) 0.017 Uiso d PD 0.0207(10) B 6 C
I15A 0.3762(17) 0.532(2) 0.815(2) 0.024 Uiso d PD 0.0207(10) B 6 I
C15A 0.3336(19) 0.721(2) 0.8959(18) 0.018 Uiso d PD 0.0207(10) B 6 C
C16A 0.373(2) 0.755(3) 1.0209(18) 0.020 Uiso d PD 0.0207(10) B 6 C
H16A 0.4198 0.6940 1.0702 0.024 Uiso calc PR 0.0207(10) B 6 H
N17A 0.411(3) 0.951(6) 1.298(2) 0.031 Uiso d PD 0.0207(10) B 6 N
C17A 0.383(2) 0.918(3) 1.1988(19) 0.022 Uiso d PD 0.0207(10) B 6 C
C21A 0.1703(19) 0.578(2) 0.381(2) 0.020 Uiso d PD 0.0207(10) B 6 C
C22A 0.239(2) 0.499(3) 0.464(2) 0.020 Uiso d PD 0.0207(10) B 6 C
H22A 0.2615 0.5320 0.5474 0.024 Uiso calc PR 0.0207(10) B 6 H
I23A 0.3789(19) 0.247(3) 0.543(2) 0.025 Uiso d PD 0.0207(10) B 6 I
C23A 0.2749(19) 0.371(3) 0.4240(19) 0.018 Uiso d PD 0.0207(10) B 6 C
O24A 0.2750(19) 0.196(2) 0.256(2) 0.029 Uiso d PD 0.0207(10) B 6 O
H24A 0.3174 0.1573 0.3127 0.035 Uiso calc PR 0.0207(10) B 6 H
C24A 0.2420(18) 0.323(2) 0.3012(19) 0.019 Uiso d PD 0.0207(10) B 6 C
I25A 0.1245(19) 0.326(3) 0.0381(18) 0.028 Uiso d PD 0.0207(10) B 6 I
C25A 0.1738(18) 0.402(2) 0.2201(19) 0.017 Uiso d PD 0.0207(10) B 6 C
C26A 0.1380(19) 0.531(2) 0.261(2) 0.023 Uiso d PD 0.0207(10) B 6 C
H26A 0.0912 0.5864 0.2052 0.028 Uiso calc PR 0.0207(10) B 6 H
N27A 0.109(3) 0.813(3) 0.465(5) 0.040 Uiso d PD 0.0207(10) B 6 N
C27A 0.134(2) 0.711(3) 0.424(3) 0.029 Uiso d PD 0.0207(10) B 6 C
C11B 0.333(2) 0.322(4) 0.511(2) 0.019 Uiso d PD 0.0225(12) C 7 C
C12B 0.265(2) 0.404(3) 0.433(2) 0.019 Uiso d PD 0.0225(12) C 7 C
H12B 0.2427 0.4910 0.4647 0.023 Uiso calc PR 0.0225(12) C 7 H
I13B 0.1246(19) 0.493(3) 0.196(3) 0.021 Uiso d PD 0.0225(12) C 7 I
C13B 0.229(2) 0.366(3) 0.312(2) 0.017 Uiso d PD 0.0225(12) C 7 C
O14B 0.228(2) 0.192(3) 0.145(2) 0.026 Uiso d PD 0.0225(12) C 7 O
H14B 0.1834 0.2497 0.1066 0.031 Uiso calc PR 0.0225(12) C 7 H
C14B 0.261(2) 0.239(3) 0.266(2) 0.017 Uiso d PD 0.0225(12) C 7 C
I15B 0.376(2) -0.037(3) 0.268(4) 0.024 Uiso d PD 0.0225(12) C 7 I
C15B 0.330(2) 0.153(3) 0.342(3) 0.018 Uiso d PD 0.0225(12) C 7 C
C16B 0.367(2) 0.194(3) 0.466(3) 0.020 Uiso d PD 0.0225(12) C 7 C
H16B 0.4135 0.1351 0.5182 0.024 Uiso calc PR 0.0225(12) C 7 H
N17B 0.398(3) 0.400(7) 0.737(2) 0.031 Uiso d PD 0.0225(12) C 7 N
C17B 0.371(2) 0.362(4) 0.639(2) 0.022 Uiso d PD 0.0225(12) C 7 C
C21B 0.164(2) 0.016(3) -0.173(4) 0.020 Uiso d PD 0.0225(12) C 7 C
C22B 0.233(2) -0.066(3) -0.092(3) 0.020 Uiso d PD 0.0225(12) C 7 C
H22B 0.2567 -0.0354 -0.0088 0.024 Uiso calc PR 0.0225(12) C 7 H
I23B 0.369(2) -0.323(3) -0.020(3) 0.025 Uiso d PD 0.0225(12) C 7 I
C23B 0.267(2) -0.194(3) -0.136(3) 0.018 Uiso d PD 0.0225(12) C 7 C
O24B 0.264(2) -0.365(3) -0.307(3) 0.029 Uiso d PD 0.0225(12) C 7 O
H24B 0.3068 -0.4055 -0.2518 0.035 Uiso calc PR 0.0225(12) C 7 H
C24B 0.233(2) -0.239(3) -0.259(3) 0.019 Uiso d PD 0.0225(12) C 7 C
I25B 0.116(3) -0.227(5) -0.520(3) 0.028 Uiso d PD 0.0225(12) C 7 I
C25B 0.165(2) -0.157(4) -0.338(3) 0.017 Uiso d PD 0.0225(12) C 7 C
C26B 0.131(2) -0.028(4) -0.294(4) 0.023 Uiso d PD 0.0225(12) C 7 C
H26B 0.0838 0.0287 -0.3479 0.028 Uiso calc PR 0.0225(12) C 7 H
N27B 0.106(3) 0.249(3) -0.084(6) 0.040 Uiso d PD 0.0225(12) C 7 N
C27B 0.130(3) 0.147(3) -0.127(5) 0.029 Uiso d PD 0.0225(12) C 7 C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C11 0.018(4) 0.025(4) 0.019(4) 0.011(4) 0.009(3) 0.009(3)
C12 0.022(4) 0.008(4) 0.022(4) 0.000(3) 0.005(3) -0.004(3)
I13 0.0259(3) 0.0207(3) 0.0210(3) 0.0133(3) 0.0092(2) 0.0094(2)
C13 0.020(4) 0.016(4) 0.019(4) 0.011(3) 0.010(3) 0.011(3)
O14 0.046(4) 0.026(3) 0.016(3) 0.024(3) 0.013(3) 0.010(2)
C14 0.020(4) 0.021(4) 0.014(3) 0.006(3) 0.008(3) 0.008(3)
I15 0.0331(3) 0.0213(3) 0.0221(3) 0.0168(3) 0.0113(2) 0.0062(2)
C15 0.021(4) 0.015(4) 0.022(4) 0.008(3) 0.012(3) 0.008(3)
C16 0.016(4) 0.014(4) 0.028(4) 0.006(3) 0.003(3) 0.006(3)
N17 0.047(5) 0.032(5) 0.018(4) 0.024(4) 0.013(4) 0.005(3)
C17 0.025(4) 0.017(4) 0.031(5) 0.013(4) 0.007(4) 0.010(4)
C21 0.024(4) 0.013(4) 0.015(4) 0.007(3) 0.005(3) -0.001(3)
C22 0.019(4) 0.021(4) 0.022(4) 0.009(4) 0.010(3) 0.007(3)
I23 0.0337(3) 0.0256(3) 0.0193(4) 0.0179(3) 0.0084(3) 0.0094(3)
C23 0.022(4) 0.019(4) 0.019(4) 0.011(4) 0.010(3) 0.006(3)
O24 0.047(4) 0.031(3) 0.023(3) 0.032(3) 0.015(3) 0.010(3)
C24 0.017(4) 0.017(4) 0.023(4) 0.008(3) 0.007(3) 0.011(3)
I25 0.0399(4) 0.0342(4) 0.0184(3) 0.0229(3) 0.0124(3) 0.0095(3)
C25 0.014(4) 0.015(4) 0.016(4) 0.000(3) 0.002(3) 0.004(3)
C26 0.021(4) 0.026(4) 0.024(4) 0.011(4) 0.006(3) 0.016(4)
N27 0.073(7) 0.041(5) 0.021(5) 0.042(5) 0.017(4) 0.014(4)
C27 0.039(5) 0.040(5) 0.021(4) 0.022(5) 0.011(4) 0.021(4)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 C11 C16 . . 119.2(7) ?
C12 C11 C17 . . 122.2(6) ?
C16 C11 C17 . . 118.6(7) ?
C13 C12 C11 . . 122.3(6) ?
C13 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
C12 C13 C14 . . 119.3(6) ?
C12 C13 I13 . . 121.5(5) ?
C14 C13 I13 . . 119.2(5) ?
C14 O14 H14 . . 109.5 ?
O14 C14 C15 . . 117.4(6) ?
O14 C14 C13 . . 122.8(6) ?
C15 C14 C13 . . 119.8(7) ?
C14 C15 C16 . . 120.7(7) ?
C14 C15 I15 . . 118.7(5) ?
C16 C15 I15 . . 120.6(5) ?
C11 C16 C15 . . 118.7(7) ?
C11 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
N17 C17 C11 . . 178.7(8) ?
C26 C21 C22 . . 120.8(7) ?
C26 C21 C27 . . 120.9(7) ?
C22 C21 C27 . . 118.3(7) ?
C23 C22 C21 . . 118.9(7) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C24 . . 120.3(7) ?
C22 C23 I23 . . 121.1(5) ?
C24 C23 I23 . . 118.6(5) ?
C24 O24 H24 . . 109.5 ?
C25 C24 O24 . . 117.3(7) ?
C25 C24 C23 . . 119.9(7) ?
O24 C24 C23 . . 122.8(6) ?
C24 C25 C26 . . 119.8(7) ?
C24 C25 I25 . . 118.8(5) ?
C26 C25 I25 . . 121.4(5) ?
C21 C26 C25 . . 120.3(7) ?
C21 C26 H26 . . 119.9 ?
C25 C26 H26 . . 119.9 ?
N27 C27 C21 . . 177.1(9) ?
C12A C11A C16A . . 119.2(7) ?
C12A C11A C17A . . 122.2(7) ?
C16A C11A C17A . . 118.6(7) ?
C13A C12A C11A . . 122.3(6) ?
C13A C12A H12A . . 118.8 ?
C11A C12A H12A . . 118.8 ?
C12A C13A C14A . . 119.3(6) ?
C12A C13A I13A . . 121.5(5) ?
C14A C13A I13A . . 119.2(5) ?
C14A O14A H14A . . 109.5 ?
O14A C14A C15A . . 117.4(6) ?
O14A C14A C13A . . 122.8(6) ?
C15A C14A C13A . . 119.8(7) ?
C14A C15A C16A . . 120.7(7) ?
C14A C15A I15A . . 118.7(5) ?
C16A C15A I15A . . 120.7(5) ?
C11A C16A C15A . . 118.7(7) ?
C11A C16A H16A . . 120.6 ?
C15A C16A H16A . . 120.6 ?
N17A C17A C11A . . 177(2) ?
C26A C21A C22A . . 120.8(7) ?
C26A C21A C27A . . 120.9(8) ?
C22A C21A C27A . . 118.3(7) ?
C23A C22A C21A . . 118.9(7) ?
C23A C22A H22A . . 120.5 ?
C21A C22A H22A . . 120.5 ?
C22A C23A C24A . . 120.3(7) ?
C22A C23A I23A . . 121.1(5) ?
C24A C23A I23A . . 118.6(5) ?
C24A O24A H24A . . 109.5 ?
C25A C24A O24A . . 117.3(7) ?
C25A C24A C23A . . 119.9(7) ?
O24A C24A C23A . . 122.8(6) ?
C24A C25A C26A . . 119.8(7) ?
C24A C25A I25A . . 118.8(5) ?
C26A C25A I25A . . 121.4(5) ?
C21A C26A C25A . . 120.3(7) ?
C21A C26A H26A . . 119.9 ?
C25A C26A H26A . . 119.9 ?
N27A C27A C21A . . 176(2) ?
C12B C11B C16B . . 119.2(7) ?
C12B C11B C17B . . 122.2(7) ?
C16B C11B C17B . . 118.6(7) ?
C13B C12B C11B . . 122.3(6) ?
C13B C12B H12B . . 118.8 ?
C11B C12B H12B . . 118.8 ?
C12B C13B C14B . . 119.3(6) ?
C12B C13B I13B . . 121.5(5) ?
C14B C13B I13B . . 119.2(5) ?
C14B O14B H14B . . 109.5 ?
O14B C14B C15B . . 117.4(6) ?
O14B C14B C13B . . 122.8(6) ?
C15B C14B C13B . . 119.8(7) ?
C14B C15B C16B . . 120.7(7) ?
C14B C15B I15B . . 118.7(5) ?
C16B C15B I15B . . 120.7(5) ?
C11B C16B C15B . . 118.7(7) ?
C11B C16B H16B . . 120.6 ?
C15B C16B H16B . . 120.6 ?
N17B C17B C11B . . 177(3) ?
C26B C21B C22B . . 120.8(7) ?
C26B C21B C27B . . 120.9(8) ?
C22B C21B C27B . . 118.3(7) ?
C23B C22B C21B . . 118.9(7) ?
C23B C22B H22B . . 120.5 ?
C21B C22B H22B . . 120.5 ?
C22B C23B C24B . . 120.3(7) ?
C22B C23B I23B . . 121.1(5) ?
C24B C23B I23B . . 118.6(5) ?
C24B O24B H24B . . 109.5 ?
C25B C24B O24B . . 117.3(7) ?
C25B C24B C23B . . 119.9(7) ?
O24B C24B C23B . . 122.8(6) ?
C24B C25B C26B . . 119.8(7) ?
C24B C25B I25B . . 118.8(5) ?
C26B C25B I25B . . 121.4(5) ?
C21B C26B C25B . . 120.3(7) ?
C21B C26B H26B . . 119.9 ?
C25B C26B H26B . . 119.9 ?
N27B C27B C21B . . 176(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C11 C12 . 1.375(10) ?
C11 C16 . 1.401(10) ?
C11 C17 . 1.437(11) ?
C12 C13 . 1.369(10) ?
C12 H12 . 0.9500 ?
I13 C13 . 2.097(7) ?
C13 C14 . 1.392(10) ?
O14 C14 . 1.380(8) ?
O14 H14 . 0.8400 ?
C14 C15 . 1.383(10) ?
I15 C15 . 2.096(7) ?
C15 C16 . 1.408(11) ?
C16 H16 . 0.9500 ?
N17 C17 . 1.125(11) ?
C21 C26 . 1.372(11) ?
C21 C22 . 1.401(11) ?
C21 C27 . 1.437(12) ?
C22 C23 . 1.390(10) ?
C22 H22 . 0.9500 ?
I23 C23 . 2.090(7) ?
C23 C24 . 1.404(10) ?
O24 C24 . 1.383(9) ?
O24 H24 . 0.8400 ?
C24 C25 . 1.382(10) ?
I25 C25 . 2.087(7) ?
C25 C26 . 1.399(11) ?
C26 H26 . 0.9500 ?
N27 C27 . 1.131(12) ?
C11A C12A . 1.375(10) ?
C11A C16A . 1.401(10) ?
C11A C17A . 1.438(11) ?
C12A C13A . 1.369(10) ?
C12A H12A . 0.9500 ?
I13A C13A . 2.097(7) ?
C13A C14A . 1.392(10) ?
O14A C14A . 1.380(9) ?
O14A H14A . 0.8400 ?
C14A C15A . 1.383(10) ?
I15A C15A . 2.096(7) ?
C15A C16A . 1.408(11) ?
C16A H16A . 0.9500 ?
N17A C17A . 1.125(11) ?
C21A C26A . 1.372(11) ?
C21A C22A . 1.401(11) ?
C21A C27A . 1.437(12) ?
C22A C23A . 1.390(10) ?
C22A H22A . 0.9500 ?
I23A C23A . 2.090(7) ?
C23A C24A . 1.404(10) ?
O24A C24A . 1.383(9) ?
O24A H24A . 0.8400 ?
C24A C25A . 1.382(10) ?
I25A C25A . 2.087(7) ?
C25A C26A . 1.399(11) ?
C26A H26A . 0.9500 ?
N27A C27A . 1.131(12) ?
C11B C12B . 1.375(10) ?
C11B C16B . 1.401(10) ?
C11B C17B . 1.438(11) ?
C12B C13B . 1.369(10) ?
C12B H12B . 0.9500 ?
I13B C13B . 2.097(7) ?
C13B C14B . 1.392(10) ?
O14B C14B . 1.380(9) ?
O14B H14B . 0.8400 ?
C14B C15B . 1.383(10) ?
I15B C15B . 2.096(7) ?
C15B C16B . 1.408(11) ?
C16B H16B . 0.9500 ?
N17B C17B . 1.125(11) ?
C21B C26B . 1.372(11) ?
C21B C22B . 1.401(11) ?
C21B C27B . 1.437(12) ?
C22B C23B . 1.390(10) ?
C22B H22B . 0.9500 ?
I23B C23B . 2.090(7) ?
C23B C24B . 1.404(10) ?
O24B C24B . 1.383(9) ?
O24B H24B . 0.8400 ?
C24B C25B . 1.382(10) ?
I25B C25B . 2.086(7) ?
C25B C26B . 1.399(11) ?
C26B H26B . 0.9500 ?
N27B C27B . 1.131(12) ?