#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:10:10 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057381.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_7057381
loop_
_publ_author_name
'Gamekkanda, Janaka C.'
'Sinha, Abhijeet S.'
'Desper, John'
'Đaković, Marijana'
'Aakeröy, Christer B.'
_publ_section_title
;
 Competition between hydrogen bonds and halogen bonds: a structural study
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10539
_journal_paper_doi               10.1039/C8NJ00537K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C10 H10 I2 O2, C12 H12 N2'
_chemical_formula_sum            'C22 H22 I2 N2 O2'
_chemical_formula_weight         600.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.124(6)
_cell_angle_beta                 97.154(6)
_cell_angle_gamma                109.722(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8440(14)
_cell_length_b                   11.568(2)
_cell_length_c                   12.755(2)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.37
_cell_volume                     1077.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120.(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0327
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22664
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.939
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+1.7057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                5625
_reflns_number_total             6403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00537k2.cif
_cod_data_source_block           D1A5
_cod_depositor_comments
'Adding full bibliography for 7057378--7057386.cif.'
_cod_database_code               7057381
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C11 -0.2177(3) 0.1235(2) 0.7029(2) 0.0155(5) Uani d . . . 1.0 . .
O O11 -0.3800(2) 0.14212(19) 0.65594(15) 0.0191(4) Uani d . . . 1.0 . .
H H11 -0.364 0.1708 0.597 0.023 Uiso calc U . R 1.0 . .
C C12 -0.0573(4) 0.2468(3) 0.7228(2) 0.0180(5) Uani d . . . 1.0 . .
H H12A -0.0404 0.2855 0.6551 0.022 Uiso calc U . R 1.0 . .
H H12B -0.0863 0.3031 0.7723 0.022 Uiso calc U . R 1.0 . .
C C13 0.1196(4) 0.2286(3) 0.7694(2) 0.0184(5) Uani d . . . 1.0 . .
H H13A 0.1055 0.1961 0.8397 0.022 Uiso calc U . R 1.0 . .
H H13B 0.2202 0.3093 0.7797 0.022 Uiso calc U . R 1.0 . .
C C14 0.1709(3) 0.1395(3) 0.6980(2) 0.0182(5) Uani d . . . 1.0 . .
O O14 0.3219(3) 0.1165(2) 0.75651(16) 0.0253(5) Uani d . . . 1.0 . .
H H14 0.4036 0.1236 0.7179 0.03 Uiso calc U . R 1.0 . .
C C15 0.0104(4) 0.0176(3) 0.6742(2) 0.0181(5) Uani d . . . 1.0 . .
H H15A 0.0401 -0.0361 0.6225 0.022 Uiso calc U . R 1.0 . .
H H15B -0.0062 -0.0246 0.7403 0.022 Uiso calc U . R 1.0 . .
C C16 -0.1685(4) 0.0343(2) 0.6298(2) 0.0169(5) Uani d . . . 1.0 . .
H H16A -0.2683 -0.0468 0.6206 0.02 Uiso calc U . R 1.0 . .
H H16B -0.1576 0.0665 0.5592 0.02 Uiso calc U . R 1.0 . .
C C21 -0.2517(3) 0.0721(3) 0.8051(2) 0.0181(5) Uani d . . . 1.0 . .
C C22 -0.2580(4) 0.0349(3) 0.8917(2) 0.0209(5) Uani d . . . 1.0 . .
I I1 -0.27074(2) -0.02594(2) 1.03645(2) 0.02103(6) Uani d . . . 1.0 . .
C C31 0.2175(4) 0.1972(3) 0.5997(2) 0.0191(5) Uani d . . . 1.0 . .
C C32 0.2397(4) 0.2486(3) 0.5198(2) 0.0205(5) Uani d . . . 1.0 . .
I I2 0.26393(2) 0.33295(2) 0.38425(2) 0.01993(5) Uani d . . . 1.0 . .
N N41A 0.2977(11) 0.4489(6) 0.1987(4) 0.0257(18) Uani d . P D 0.681(4) A 1
C C42A 0.2311(16) 0.3877(5) 0.1040(5) 0.049(3) Uani d . P D 0.681(4) A 1
H H42A 0.1774 0.3005 0.1003 0.059 Uiso calc U P R 0.681(4) A 1
C C43A 0.2359(10) 0.4446(4) 0.0105(4) 0.0415(17) Uani d . P D 0.681(4) A 1
H H43A 0.1902 0.397 -0.0558 0.05 Uiso calc U P R 0.681(4) A 1
C C44A 0.3083(8) 0.5719(4) 0.0147(3) 0.0331(11) Uani d . P D 0.681(4) A 1
C C45A 0.3714(7) 0.6358(4) 0.1137(3) 0.0232(11) Uani d . P D 0.681(4) A 1
H H45A 0.4219 0.7233 0.12 0.028 Uiso calc U P R 0.681(4) A 1
C C46A 0.361(2) 0.5721(6) 0.2025(4) 0.0223(10) Uani d . P D 0.681(4) A 1
H H46A 0.3994 0.6175 0.27 0.027 Uiso calc U P R 0.681(4) A 1
C C47A 0.3103(9) 0.6453(5) -0.0824(3) 0.0464(14) Uani d . P D 0.681(4) A 1
H H47A 0.2459 0.7039 -0.0706 0.056 Uiso calc U P R 0.681(4) A 1
H H47B 0.4391 0.6946 -0.0874 0.056 Uiso calc U P R 0.681(4) A 1
N N41B 0.257(3) 0.4511(14) 0.2010(8) 0.0257(18) Uani d . P D 0.319(4) A 2
C C42B 0.174(4) 0.3787(10) 0.1130(11) 0.049(3) Uani d . P D 0.319(4) A 2
H H42B 0.1329 0.292 0.1168 0.059 Uiso calc U P R 0.319(4) A 2
C C43B 0.145(2) 0.4240(7) 0.0162(8) 0.0415(17) Uani d . P D 0.319(4) A 2
H H43B 0.0753 0.3697 -0.0436 0.05 Uiso calc U P R 0.319(4) A 2
C C44B 0.2172(17) 0.5496(7) 0.0076(6) 0.0331(11) Uani d . P D 0.319(4) A 2
C C45B 0.3174(18) 0.6237(9) 0.0974(7) 0.0232(11) Uani d . P D 0.319(4) A 2
H H45B 0.368 0.7105 0.0951 0.028 Uiso calc U P R 0.319(4) A 2
C C46B 0.343(5) 0.5707(14) 0.1896(9) 0.0223(10) Uani d . P D 0.319(4) A 2
H H46B 0.4252 0.6209 0.248 0.027 Uiso calc U P R 0.319(4) A 2
C C47B 0.1840(19) 0.6096(10) -0.0940(7) 0.0464(14) Uani d . P D 0.319(4) A 2
H H47C 0.1816 0.6932 -0.0771 0.056 Uiso calc U P R 0.319(4) A 2
H H47D 0.0658 0.5595 -0.1367 0.056 Uiso calc U P R 0.319(4) A 2
N N51A 0.297(4) 0.7626(8) -0.4688(5) 0.0181(15) Uani d . P D 0.681(4) A 1
C C52A 0.331(3) 0.8272(6) -0.3754(6) 0.018(2) Uani d . P D 0.681(4) A 1
H H52A 0.3709 0.9145 -0.3738 0.021 Uiso calc U P R 0.681(4) A 1
C C53A 0.3114(9) 0.7734(4) -0.2806(5) 0.0252(14) Uani d . P D 0.681(4) A 1
H H53A 0.3404 0.8231 -0.2155 0.03 Uiso calc U P R 0.681(4) A 1
C C54A 0.2488(7) 0.6462(4) -0.2817(3) 0.0267(10) Uani d . P D 0.681(4) A 1
C C55A 0.2117(8) 0.5790(5) -0.3789(3) 0.0238(10) Uani d . P D 0.681(4) A 1
H H55A 0.1661 0.4914 -0.3833 0.029 Uiso calc U P R 0.681(4) A 1
C C56A 0.241(2) 0.6392(7) -0.4687(3) 0.0213(8) Uani d . P D 0.681(4) A 1
H H56A 0.2208 0.5916 -0.5343 0.026 Uiso calc U P R 0.681(4) A 1
C C57A 0.2291(8) 0.5754(5) -0.1827(4) 0.0420(12) Uani d . P D 0.681(4) A 1
H H57A 0.0969 0.5337 -0.1804 0.05 Uiso calc U P R 0.681(4) A 1
H H57B 0.2835 0.5103 -0.1906 0.05 Uiso calc U P R 0.681(4) A 1
N N51B 0.304(8) 0.7503(18) -0.4636(10) 0.0181(15) Uani d . P D 0.319(4) A 2
C C52B 0.356(6) 0.8286(13) -0.3771(13) 0.018(2) Uani d . P D 0.319(4) A 2
H H52B 0.3952 0.9145 -0.3855 0.021 Uiso calc U P R 0.319(4) A 2
C C53B 0.357(3) 0.7911(8) -0.2755(11) 0.0252(14) Uani d . P D 0.319(4) A 2
H H53B 0.3891 0.8499 -0.2159 0.03 Uiso calc U P R 0.319(4) A 2
C C54B 0.3094(15) 0.6666(8) -0.2617(7) 0.0267(10) Uani d . P D 0.319(4) A 2
C C55B 0.248(2) 0.5852(11) -0.3517(7) 0.0238(10) Uani d . P D 0.319(4) A 2
H H55B 0.2125 0.4989 -0.3458 0.029 Uiso calc U P R 0.319(4) A 2
C C56B 0.238(6) 0.6297(17) -0.4493(7) 0.0213(8) Uani d . P D 0.319(4) A 2
H H56B 0.1823 0.5728 -0.5097 0.026 Uiso calc U P R 0.319(4) A 2
C C57B 0.3456(17) 0.6161(10) -0.1553(7) 0.0420(12) Uani d . P D 0.319(4) A 2
H H57C 0.4626 0.6711 -0.1144 0.05 Uiso calc U P R 0.319(4) A 2
H H57D 0.3535 0.5331 -0.1668 0.05 Uiso calc U P R 0.319(4) A 2
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_3
_geom_angle
O11 C11 C21 . 107.9(2)
O11 C11 C12 . 110.3(2)
C21 C11 C12 . 108.9(2)
O11 C11 C16 . 110.3(2)
C21 C11 C16 . 110.3(2)
C12 C11 C16 . 109.2(2)
C11 O11 H11 . 109.5
C13 C12 C11 . 111.3(2)
C13 C12 H12A . 109.4
C11 C12 H12A . 109.4
C13 C12 H12B . 109.4
C11 C12 H12B . 109.4
H12A C12 H12B . 108.0
C12 C13 C14 . 112.3(2)
C12 C13 H13A . 109.1
C14 C13 H13A . 109.1
C12 C13 H13B . 109.1
C14 C13 H13B . 109.1
H13A C13 H13B . 107.9
O14 C14 C31 . 112.2(2)
O14 C14 C15 . 108.5(2)
C31 C14 C15 . 111.0(2)
O14 C14 C13 . 106.8(2)
C31 C14 C13 . 108.5(2)
C15 C14 C13 . 109.7(2)
C14 O14 H14 . 109.5
C16 C15 C14 . 113.0(2)
C16 C15 H15A . 109.0
C14 C15 H15A . 109.0
C16 C15 H15B . 109.0
C14 C15 H15B . 109.0
H15A C15 H15B . 107.8
C15 C16 C11 . 112.0(2)
C15 C16 H16A . 109.2
C11 C16 H16A . 109.2
C15 C16 H16B . 109.2
C11 C16 H16B . 109.2
H16A C16 H16B . 107.9
C22 C21 C11 . 172.5(3)
C21 C22 I1 . 179.3(3)
C22 I1 O14 2_557 175.12(9)
C32 C31 C14 . 172.9(3)
C31 C32 I2 . 177.3(2)
C32 I2 N41B . 173.2(5)
C32 I2 N41A . 179.9(2)
C42A N41A C46A . 117.2(3)
C42A N41A I2 . 122.3(3)
C46A N41A I2 . 119.9(4)
N41A C42A C43A . 123.3(3)
N41A C42A H42A . 118.3
C43A C42A H42A . 118.3
C42A C43A C44A . 119.1(3)
C42A C43A H43A . 120.5
C44A C43A H43A . 120.5
C43A C44A C45A . 117.6(3)
C43A C44A C47A . 123.8(3)
C45A C44A C47A . 118.4(3)
C46A C45A C44A . 119.5(3)
C46A C45A H45A . 120.2
C44A C45A H45A . 120.2
N41A C46A C45A . 123.1(4)
N41A C46A H46A . 118.5
C45A C46A H46A . 118.5
C57A C47A C44A . 116.6(4)
C57A C47A H47A . 108.1
C44A C47A H47A . 108.1
C57A C47A H47B . 108.1
C44A C47A H47B . 108.1
H47A C47A H47B . 107.3
C42B N41B C46B . 116.8(5)
C42B N41B I2 . 115.7(7)
C46B N41B I2 . 127.2(6)
N41B C42B C43B . 122.9(5)
N41B C42B H42B . 118.5
C43B C42B H42B . 118.5
C42B C43B C44B . 119.1(4)
C42B C43B H43B . 120.5
C44B C43B H43B . 120.5
C45B C44B C43B . 117.6(4)
C45B C44B C47B . 119.1(5)
C43B C44B C47B . 123.2(5)
C46B C45B C44B . 119.4(4)
C46B C45B H45B . 120.3
C44B C45B H45B . 120.3
N41B C46B C45B . 122.9(6)
N41B C46B H46B . 118.6
C45B C46B H46B . 118.6
C44B C47B C57B . 105.9(10)
C44B C47B H47C . 110.6
C57B C47B H47C . 110.6
C44B C47B H47D . 110.6
C57B C47B H47D . 110.6
H47C C47B H47D . 108.7
C52A N51A C56A . 117.1(3)
N51A C52A C53A . 123.2(3)
N51A C52A H52A . 118.4
C53A C52A H52A . 118.4
C52A C53A C54A . 119.2(3)
C52A C53A H53A . 120.4
C54A C53A H53A . 120.4
C55A C54A C53A . 117.6(3)
C55A C54A C57A . 117.8(3)
C53A C54A C57A . 124.5(4)
C56A C55A C54A . 119.6(3)
C56A C55A H55A . 120.2
C54A C55A H55A . 120.2
N51A C56A C55A . 123.3(4)
N51A C56A H56A . 118.4
C55A C56A H56A . 118.4
C47A C57A C54A . 117.0(4)
C47A C57A H57A . 108.0
C54A C57A H57A . 108.0
C47A C57A H57B . 108.0
C54A C57A H57B . 108.0
H57A C57A H57B . 107.3
C52B N51B C56B . 117.0(4)
N51B C52B C53B . 123.2(4)
N51B C52B H52B . 118.4
C53B C52B H52B . 118.4
C52B C53B C54B . 119.1(4)
C52B C53B H53B . 120.4
C54B C53B H53B . 120.4
C55B C54B C53B . 117.5(4)
C55B C54B C57B . 118.4(5)
C53B C54B C57B . 123.6(5)
C56B C55B C54B . 119.6(4)
C56B C55B H55B . 120.2
C54B C55B H55B . 120.2
N51B C56B C55B . 123.0(6)
N51B C56B H56B . 118.5
C55B C56B H56B . 118.5
C54B C57B C47B . 107.4(10)
C54B C57B H57C . 110.2
C47B C57B H57C . 110.2
C54B C57B H57D . 110.2
C47B C57B H57D . 110.2
H57C C57B H57D . 108.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C11 O11 . 1.425(3)
C11 C21 . 1.471(4)
C11 C12 . 1.537(4)
C11 C16 . 1.540(4)
O11 H11 . 0.84
C12 C13 . 1.525(4)
C12 H12A . 0.99
C12 H12B . 0.99
C13 C14 . 1.535(4)
C13 H13A . 0.99
C13 H13B . 0.99
C14 O14 . 1.428(3)
C14 C31 . 1.470(4)
C14 C15 . 1.530(4)
O14 H14 . 0.84
C15 C16 . 1.523(4)
C15 H15A . 0.99
C15 H15B . 0.99
C16 H16A . 0.99
C16 H16B . 0.99
C21 C22 . 1.201(4)
C22 I1 . 2.002(3)
I1 O14 2_557 2.901(2)
C31 C32 . 1.201(4)
C32 I2 . 2.014(3)
I2 N41B . 2.755(8)
I2 N41A . 2.761(4)
N41A C42A . 1.328(4)
N41A C46A . 1.339(4)
C42A C43A . 1.382(4)
C42A H42A . 0.95
C43A C44A . 1.384(4)
C43A H43A . 0.95
C44A C45A . 1.384(4)
C44A C47A . 1.527(4)
C45A C46A . 1.371(4)
C45A H45A . 0.95
C46A H46A . 0.95
C47A C57A . 1.439(7)
C47A H47A . 0.99
C47A H47B . 0.99
N41B C42B . 1.329(4)
N41B C46B . 1.341(5)
C42B C43B . 1.382(4)
C42B H42B . 0.95
C43B C44B . 1.385(5)
C43B H43B . 0.95
C44B C45B . 1.382(5)
C44B C47B . 1.527(5)
C45B C46B . 1.370(5)
C45B H45B . 0.95
C46B H46B . 0.95
C47B C57B . 1.553(19)
C47B H47C . 0.99
C47B H47D . 0.99
N51A C52A . 1.330(4)
N51A C56A . 1.344(4)
C52A C53A . 1.382(4)
C52A H52A . 0.95
C53A C54A . 1.383(4)
C53A H53A . 0.95
C54A C55A . 1.384(4)
C54A C57A . 1.526(4)
C55A C56A . 1.366(4)
C55A H55A . 0.95
C56A H56A . 0.95
C57A H57A . 0.99
C57A H57B . 0.99
N51B C52B . 1.330(4)
N51B C56B . 1.343(4)
C52B C53B . 1.382(4)
C52B H52B . 0.95
C53B C54B . 1.385(5)
C53B H53B . 0.95
C54B C55B . 1.383(5)
C54B C57B . 1.529(5)
C55B C56B . 1.368(5)
C55B H55B . 0.95
C56B H56B . 0.95
C57B H57C . 0.99
C57B H57D . 0.99
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O11 H11 N51A 2_565 0.84 1.89 2.726(7) 172.9
O11 H11 N51B 2_565 0.84 1.99 2.831(12) 174.7
O14 H14 O11 1_655 0.84 1.91 2.740(3) 168.7
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
O11 C11 C12 C13 -178.0(2)
C21 C11 C12 C13 63.9(3)
C16 C11 C12 C13 -56.6(3)
C11 C12 C13 C14 57.6(3)
C12 C13 C14 O14 -171.8(2)
C12 C13 C14 C31 67.0(3)
C12 C13 C14 C15 -54.4(3)
O14 C14 C15 C16 169.5(2)
C31 C14 C15 C16 -66.7(3)
C13 C14 C15 C16 53.1(3)
C14 C15 C16 C11 -55.1(3)
O11 C11 C16 C15 176.7(2)
C21 C11 C16 C15 -64.2(3)
C12 C11 C16 C15 55.3(3)
C46A N41A C42A C43A 4.7(17)
I2 N41A C42A C43A 175.7(7)
N41A C42A C43A C44A -2.1(15)
C42A C43A C44A C45A -0.4(11)
C42A C43A C44A C47A -176.1(8)
C43A C44A C45A C46A 0.1(12)
C47A C44A C45A C46A 176.0(11)
C42A N41A C46A C45A -5.(2)
I2 N41A C46A C45A -176.3(11)
C44A C45A C46A N41A 3.(2)
C43A C44A C47A C57A 0.8(10)
C45A C44A C47A C57A -174.8(6)
C46B N41B C42B C43B -12.(4)
I2 N41B C42B C43B 174.(2)
N41B C42B C43B C44B 5.(4)
C42B C43B C44B C45B 0.(3)
C42B C43B C44B C47B -177.(2)
C43B C44B C45B C46B 1.(3)
C47B C44B C45B C46B 178.(2)
C42B N41B C46B C45B 13.(5)
I2 N41B C46B C45B -173.(2)
C44B C45B C46B N41B -8.(5)
C45B C44B C47B C57B 90.6(14)
C43B C44B C47B C57B -92.5(15)
C56A N51A C52A C53A 0.(3)
N51A C52A C53A C54A -2.(2)
C52A C53A C54A C55A 1.0(12)
C52A C53A C54A C57A 177.0(10)
C53A C54A C55A C56A 1.3(12)
C57A C54A C55A C56A -175.0(10)
C52A N51A C56A C55A 2.(3)
C54A C55A C56A N51A -3.(2)
C44A C47A C57A C54A -173.5(5)
C55A C54A C57A C47A 164.9(6)
C53A C54A C57A C47A -11.1(9)
C56B N51B C52B C53B 4.(8)
N51B C52B C53B C54B 3.(6)
C52B C53B C54B C55B -6.(3)
C52B C53B C54B C57B 166.(3)
C53B C54B C55B C56B 1.(3)
C57B C54B C55B C56B -171.(2)
C52B N51B C56B C55B -10.(7)
C54B C55B C56B N51B 7.(5)
C55B C54B C57B C47B -103.9(13)
C53B C54B C57B C47B 84.7(16)
C44B C47B C57B C54B 175.7(5)
