#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:04:27 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125446.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_7125446
loop_
_publ_author_name
'Savastano, Matteo'
'Bazzicalupi, Carla'
'Gellini, Cristina'
'Bianchi, Antonio'
_publ_section_title
;
 Infinite supramolecular pseudo-polyrotaxane with poly[3]catenane axle:
 assembling nanosized rings from mono- and diatomic I⁻ and
 I₂ tectons.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              551
_journal_page_last               554
_journal_paper_doi               10.1039/c9cc08367g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C36 H32 I16 N4'
_chemical_formula_weight         2551.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-10 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.315(6)
_cell_angle_beta                 100.436(6)
_cell_angle_gamma                97.640(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1476(7)
_cell_length_b                   13.0508(10)
_cell_length_c                   21.8164(17)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.0400
_cell_measurement_theta_min      4.3770
_cell_volume                     2801.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.4547
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27093
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_min         4.130
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.024
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.918
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         11421
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1056P)²+16.1309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6016
_reflns_number_total             11421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08367g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7125445--7125446.cif.'
_cod_database_code               7125446
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.58244(16) 0.57654(12) 0.07373(6) 0.0374(4) Uani 1 1 d . . .
I2 I 0.52697(14) 0.69216(11) 0.17810(6) 0.0307(4) Uani 1 1 d . . .
I3 I 0.48624(14) 0.80822(11) 0.29687(6) 0.0304(4) Uani 1 1 d . . .
I4 I 0.16780(16) 0.77611(14) 0.26499(7) 0.0493(5) Uani 1 1 d . . .
I5B I -0.1104(6) 0.7227(16) 0.2385(6) 0.031(3) Uani 0.50(4) 1 d . . P
I5A I -0.1153(5) 0.7631(16) 0.2232(6) 0.033(3) Uani 0.50(4) 1 d . . P
I11 I 0.9215(3) 1.0166(2) 0.09505(12) 0.0292(7) Uani 0.4993(11) 1 d . . P
I12 I 1.0856(3) 1.1343(2) 0.20521(12) 0.0303(7) Uani 0.4993(11) 1 d . . P
I13 I 1.2604(3) 1.2447(2) 0.32426(13) 0.0368(7) Uani 0.4993(11) 1 d . . P
I14 I 1.3389(3) 1.0389(3) 0.38743(15) 0.0314(8) Uani 0.4993(11) 1 d . . P
I15 I 1.3714(4) 0.8692(3) 0.45308(16) 0.0340(9) Uani 0.4993(11) 1 d . . P
I21 I -0.3879(3) 0.3180(2) -0.55706(12) 0.0316(7) Uani 0.4993(11) 1 d . . P
I22 I -0.1785(3) 0.4434(2) -0.45737(11) 0.0274(6) Uani 0.4993(11) 1 d . . P
I23 I 0.0070(3) 0.5766(2) -0.35946(12) 0.0315(7) Uani 0.4993(11) 1 d . . P
I31 I 0.2137(3) 0.6604(2) -0.20328(12) 0.0315(7) Uani 0.4993(11) 1 d . . P
I32 I 0.4552(3) 0.7442(2) -0.11130(11) 0.0247(6) Uani 0.4993(11) 1 d . . P
I33 I 0.7195(3) 0.8252(2) -0.03025(12) 0.0301(7) Uani 0.4993(11) 1 d . . P
I41 I -0.3724(3) -0.0042(3) -0.41182(14) 0.0311(8) Uani 0.5007(11) 1 d . . P
I42 I -0.3304(4) 0.1860(3) -0.45720(15) 0.0323(8) Uani 0.5007(11) 1 d . . P
I43 I -0.2605(3) 0.3961(2) -0.51996(12) 0.0337(7) Uani 0.5007(11) 1 d . . P
I44 I -0.0700(3) 0.5144(2) -0.40621(12) 0.0292(7) Uani 0.5007(11) 1 d . . P
I45 I 0.1061(3) 0.6257(2) -0.29770(12) 0.0318(7) Uani 0.5007(11) 1 d . . P
I51 I 0.3098(3) 0.7224(2) -0.14037(11) 0.0316(7) Uani 0.5007(11) 1 d . . P
I52 I 0.5728(3) 0.8087(2) -0.05782(11) 0.0267(6) Uani 0.5007(11) 1 d . . P
I53 I 0.8099(3) 0.9116(2) 0.02990(12) 0.0326(7) Uani 0.5007(11) 1 d . . P
I61 I -0.9723(3) 0.1013(2) -0.85387(11) 0.0302(7) Uani 0.5007(11) 1 d . . P
I62 I -0.7957(3) 0.1844(2) -0.73602(11) 0.0272(7) Uani 0.5007(11) 1 d . . P
I63 I -0.5967(3) 0.2692(2) -0.62124(11) 0.0320(7) Uani 0.5007(11) 1 d . . P
C1 C 0.840(3) 0.722(3) 0.4706(14) 0.082(10) Uiso 1 1 d . . .
H1A H 0.8157 0.7259 0.5115 0.098 Uiso 1 1 calc R U .
H1B H 0.9255 0.6950 0.4744 0.098 Uiso 1 1 calc R U .
N1 N 0.733(2) 0.6492(17) 0.4256(9) 0.054(6) Uani 1 1 d . U .
C2 C 0.612(3) 0.626(2) 0.4380(12) 0.053(7) Uiso 1 1 d . . .
H2 H 0.5969 0.6476 0.4774 0.063 Uiso 1 1 calc R U .
C3 C 0.503(3) 0.569(2) 0.3926(11) 0.053(7) Uiso 1 1 d . . .
H3 H 0.4174 0.5498 0.4020 0.064 Uiso 1 1 calc R U .
C4 C 0.529(3) 0.5439(19) 0.3354(10) 0.044(6) Uiso 1 1 d . . .
C5 C 0.654(3) 0.560(2) 0.3240(12) 0.053(7) Uiso 1 1 d . . .
H5 H 0.6728 0.5361 0.2857 0.064 Uiso 1 1 calc R U .
C6 C 0.755(3) 0.614(2) 0.3699(11) 0.052(7) Uiso 1 1 d . . .
H6 H 0.8427 0.6273 0.3619 0.062 Uiso 1 1 calc R U .
C7 C 0.414(2) 0.4913(19) 0.2810(10) 0.041(6) Uiso 1 1 d . . .
C8 C 0.284(3) 0.514(2) 0.2811(11) 0.050(6) Uiso 1 1 d . . .
H8 H 0.2665 0.5495 0.3166 0.060 Uiso 1 1 calc R U .
C9 C 0.182(3) 0.485(2) 0.2305(12) 0.063(8) Uiso 1 1 d . . .
H9 H 0.0954 0.5018 0.2296 0.076 Uiso 1 1 calc R U .
N2 N 0.215(3) 0.4288(15) 0.1807(8) 0.061(7) Uani 1 1 d . . .
C10 C 0.325(3) 0.394(2) 0.1791(12) 0.054(7) Uiso 1 1 d . . .
H10 H 0.3329 0.3463 0.1469 0.064 Uiso 1 1 calc R U .
C11 C 0.436(3) 0.4327(19) 0.2293(10) 0.048(6) Uiso 1 1 d . . .
H11 H 0.5223 0.4184 0.2272 0.058 Uiso 1 1 calc R U .
C12 C 0.106(3) 0.402(2) 0.1223(12) 0.066(8) Uiso 1 1 d . . .
H12A H 0.0177 0.3824 0.1331 0.079 Uiso 1 1 calc R U .
H12B H 0.1251 0.3445 0.0960 0.079 Uiso 1 1 calc R U .
C13 C 0.109(2) 0.5002(19) 0.0890(10) 0.043(6) Uiso 1 1 d . . .
C14 C 0.012(3) 0.567(2) 0.0965(11) 0.057(7) Uiso 1 1 d . . .
H14 H -0.0590 0.5481 0.1170 0.068 Uiso 1 1 calc R U .
C15 C 0.028(3) 0.667(2) 0.0710(12) 0.065(8) Uiso 1 1 d . . .
H15 H -0.0308 0.7147 0.0765 0.078 Uiso 1 1 calc R U .
C16 C 0.133(3) 0.690(2) 0.0379(11) 0.048(6) Uiso 1 1 d . . .
C17 C 0.210(2) 0.6175(18) 0.0262(9) 0.038(5) Uiso 1 1 d . . .
H17 H 0.2741 0.6310 0.0009 0.046 Uiso 1 1 calc R U .
C18 C 0.197(2) 0.5264(18) 0.0502(9) 0.036(5) Uiso 1 1 d . . .
H18 H 0.2513 0.4780 0.0400 0.043 Uiso 1 1 calc R U .
C19 C 0.153(3) 0.793(2) 0.0172(14) 0.076(9) Uiso 1 1 d . . .
H19A H 0.1843 0.7899 -0.0222 0.091 Uiso 1 1 calc R U .
H19B H 0.0669 0.8201 0.0104 0.091 Uiso 1 1 calc R U .
N3 N 0.247(3) 0.8607(15) 0.0623(9) 0.063(7) Uani 1 1 d . . .
C20 C 0.227(3) 0.895(2) 0.1184(12) 0.059(7) Uiso 1 1 d . . .
H20 H 0.1418 0.8806 0.1282 0.070 Uiso 1 1 calc R U .
C21 C 0.332(3) 0.950(2) 0.1620(12) 0.053(7) Uiso 1 1 d . . .
H21 H 0.3138 0.9723 0.2006 0.063 Uiso 1 1 calc R U .
C22 C 0.463(3) 0.975(2) 0.1527(11) 0.049(6) Uiso 1 1 d . . .
C23 C 0.483(4) 0.936(3) 0.0939(16) 0.106(12) Uiso 1 1 d . . .
H23 H 0.5674 0.9434 0.0829 0.127 Uiso 1 1 calc R U .
C24 C 0.356(4) 0.882(3) 0.0496(18) 0.090(12) Uiso 1 1 d . . .
H24 H 0.3643 0.8641 0.0086 0.108 Uiso 1 1 calc R U .
C25 C 0.577(3) 1.021(2) 0.2024(11) 0.053(7) Uiso 1 1 d . . .
C26 C 0.553(3) 1.095(2) 0.2486(11) 0.054(7) Uiso 1 1 d . . .
H26 H 0.4733 1.1234 0.2434 0.065 Uiso 1 1 calc R U .
C27 C 0.653(3) 1.124(2) 0.3020(13) 0.063(8) Uiso 1 1 d . . .
H27 H 0.6345 1.1658 0.3349 0.075 Uiso 1 1 calc R U .
N4 N 0.771(3) 1.094(2) 0.3071(13) 0.087(9) Uani 1 1 d . . .
C28 C 0.788(3) 1.023(2) 0.2536(14) 0.074(9) Uiso 1 1 d . . .
H28 H 0.8697 0.9973 0.2561 0.089 Uiso 1 1 calc R U .
C29 C 0.699(4) 0.997(3) 0.2050(16) 0.089(10) Uiso 1 1 d . . .
H29 H 0.7191 0.9598 0.1707 0.107 Uiso 1 1 calc R U .
C30 C 0.879(4) 1.108(3) 0.3678(18) 0.110(13) Uiso 1 1 d . . .
H30A H 0.9681 1.1252 0.3578 0.133 Uiso 1 1 calc R U .
H30B H 0.8636 1.1653 0.3953 0.133 Uiso 1 1 calc R U .
C31 C 0.874(4) 1.011(3) 0.4011(15) 0.090(10) Uiso 1 1 d . . .
C32 C 0.769(3) 0.975(2) 0.4310(10) 0.048(6) Uiso 1 1 d . . .
H32 H 0.7031 1.0172 0.4351 0.058 Uiso 1 1 calc R U .
C33 C 0.759(3) 0.883(2) 0.4541(11) 0.058(7) Uiso 1 1 d . . .
H33 H 0.6840 0.8607 0.4716 0.070 Uiso 1 1 calc R U .
C34 C 0.858(3) 0.819(3) 0.4525(13) 0.073(9) Uiso 1 1 d . . .
C35 C 0.968(4) 0.859(3) 0.4244(15) 0.099(11) Uiso 1 1 d . . .
H35 H 1.0366 0.8185 0.4240 0.119 Uiso 1 1 calc R U .
C36 C 0.985(4) 0.952(3) 0.3980(16) 0.103(12) Uiso 1 1 d . . .
H36 H 1.0594 0.9735 0.3801 0.124 Uiso 1 1 calc R U .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
I1 I2 I3 175.11(6) . .
I2 I3 I4 96.96(5) . .
I5B I4 I5A 13.24(9) . .
I5B I4 I3 173.0(5) . .
I5A I4 I3 172.5(5) . .
I5A I5B I4 89.6(10) . .
I5B I5A I4 77.1(9) . .
I61 I11 I53 174.1(2) 1_766 .
I61 I11 I12 13.47(11) 1_766 .
I53 I11 I12 168.25(16) . .
I61 I12 I62 158.1(3) 1_766 1_766
I61 I12 I11 16.69(15) 1_766 .
I62 I12 I11 166.66(18) 1_766 .
I61 I12 I13 166.0(2) 1_766 .
I62 I12 I13 11.61(11) 1_766 .
I11 I12 I13 176.28(13) . .
I62 I13 I63 140.7(2) 1_766 1_766
I62 I13 I12 12.93(13) 1_766 .
I63 I13 I12 153.37(18) 1_766 .
I41 I14 I15 21.0(4) 2_665 .
I41 I14 I63 129.8(4) 2_665 1_766
I15 I14 I63 149.69(16) . 1_766
I42 I15 I41 147.9(5) 2_665 2_665
I42 I15 I14 140.0(5) 2_665 .
I41 I15 I14 7.92(13) 2_665 .
I43 I21 I63 156.4(2) . .
I43 I21 I42 85.99(16) . .
I63 I21 I42 114.05(15) . .
I43 I21 I22 15.89(11) . .
I63 I21 I22 157.50(14) . .
I42 I21 I22 73.36(11) . .
I43 I22 I44 161.6(2) . .
I43 I22 I23 163.65(19) . .
I44 I22 I23 3.65(12) . .
I43 I22 I21 16.76(13) . .
I44 I22 I21 177.20(18) . .
I23 I22 I21 174.96(13) . .
I44 I23 I45 166.3(3) . .
I44 I23 I22 4.35(14) . .
I45 I23 I22 166.45(19) . .
I51 I31 I45 161.2(2) . .
I51 I31 I32 19.67(12) . .
I45 I31 I32 151.73(16) . .
I51 I32 I52 148.2(2) . .
I51 I32 I31 21.68(12) . .
I52 I32 I31 168.82(17) . .
I51 I32 I33 164.82(18) . .
I52 I32 I33 16.60(11) . .
I31 I32 I33 172.93(12) . .
I52 I33 I53 130.0(2) . .
I52 I33 I32 18.02(12) . .
I53 I33 I32 148.00(17) . .
I14 I41 I15 151.1(5) 2_665 2_665
I14 I41 I42 142.2(4) 2_665 .
I15 I41 I42 8.93(15) 2_665 .
I15 I42 I41 23.2(4) 2_665 .
I15 I42 I21 128.1(5) 2_665 .
I41 I42 I21 149.48(17) . .
I22 I43 I21 147.4(2) . .
I22 I43 I44 9.38(13) . .
I21 I43 I44 156.62(17) . .
I23 I44 I22 172.0(3) . .
I23 I44 I45 7.44(15) . .
I22 I44 I45 170.16(18) . .
I23 I44 I43 172.6(2) . .
I22 I44 I43 9.02(11) . .
I45 I44 I43 179.03(12) . .
I23 I45 I31 165.0(2) . .
I23 I45 I44 6.24(13) . .
I31 I45 I44 159.87(17) . .
I32 I51 I31 138.6(2) . .
I32 I51 I52 16.56(12) . .
I31 I51 I52 154.75(18) . .
I33 I52 I32 145.4(2) . .
I33 I52 I53 26.86(13) . .
I32 I52 I53 172.14(17) . .
I33 I52 I51 160.57(18) . .
I32 I52 I51 15.21(11) . .
I53 I52 I51 172.56(12) . .
I33 I53 I11 175.8(2) . .
I33 I53 I52 23.14(11) . .
I11 I53 I52 158.21(16) . .
I12 I61 I11 149.8(3) 1_344 1_344
I12 I61 I62 12.06(15) 1_344 .
I11 I61 I62 158.15(18) 1_344 .
I13 I62 I12 155.5(2) 1_344 1_344
I13 I62 I61 162.7(2) 1_344 .
I12 I62 I61 9.87(12) 1_344 .
I13 I62 I63 21.05(14) 1_344 .
I12 I62 I63 174.68(18) 1_344 .
I61 I62 I63 175.30(12) . .
I13 I63 I21 171.3(2) 1_344 .
I13 I63 I62 18.20(12) 1_344 .
I21 I63 I62 157.94(14) . .
I13 I63 I14 81.82(16) 1_344 1_344
I21 I63 I14 104.44(13) . 1_344
I62 I63 I14 73.76(11) . 1_344
C34 C1 N1 113(3) . .
C2 N1 C6 119(2) . .
C2 N1 C1 120(2) . .
C6 N1 C1 121(2) . .
N1 C2 C3 122(2) . .
C4 C3 C2 116(3) . .
C5 C4 C3 122(3) . .
C5 C4 C7 118(2) . .
C3 C4 C7 120(2) . .
C4 C5 C6 118(2) . .
N1 C6 C5 122(3) . .
C11 C7 C8 118(2) . .
C11 C7 C4 123(2) . .
C8 C7 C4 118(2) . .
C9 C8 C7 122(2) . .
C8 C9 N2 116(3) . .
C10 N2 C9 127(3) . .
C10 N2 C12 116(2) . .
C9 N2 C12 117(3) . .
N2 C10 C11 117(3) . .
C7 C11 C10 120(2) . .
N2 C12 C13 105(2) . .
C18 C13 C14 118(2) . .
C18 C13 C12 123(2) . .
C14 C13 C12 119(2) . .
C13 C14 C15 118(2) . .
C16 C15 C14 119(3) . .
C17 C16 C15 120(3) . .
C17 C16 C19 123(2) . .
C15 C16 C19 117(2) . .
C18 C17 C16 121(2) . .
C17 C18 C13 124(2) . .
N3 C19 C16 110(2) . .
C24 N3 C20 119(3) . .
C24 N3 C19 116(3) . .
C20 N3 C19 125(3) . .
N3 C20 C21 120(3) . .
C20 C21 C22 125(3) . .
C21 C22 C23 114(3) . .
C21 C22 C25 124(2) . .
C23 C22 C25 121(3) . .
C22 C23 C24 115(3) . .
N3 C24 C23 126(4) . .
C29 C25 C26 120(3) . .
C29 C25 C22 122(3) . .
C26 C25 C22 118(2) . .
C27 C26 C25 118(3) . .
N4 C27 C26 121(3) . .
C27 N4 C28 115(3) . .
C27 N4 C30 125(3) . .
C28 N4 C30 119(3) . .
C29 C28 N4 124(3) . .
C28 C29 C25 120(4) . .
C31 C30 N4 111(3) . .
C32 C31 C36 120(3) . .
C32 C31 C30 124(3) . .
C36 C31 C30 116(3) . .
C33 C32 C31 123(3) . .
C32 C33 C34 121(3) . .
C1 C34 C33 121(3) . .
C1 C34 C35 124(3) . .
C33 C34 C35 115(3) . .
C36 C35 C34 128(4) . .
C35 C36 C31 113(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 2.8198(19) .
I2 I3 3.0238(18) .
I3 I4 3.144(2) .
I4 I5B 2.760(5) .
I4 I5A 2.831(7) .
I5B I5A 0.648(4) .
I11 I61 1.639(4) 1_766
I11 I53 1.973(4) .
I11 I12 2.868(4) .
I12 I61 1.329(4) 1_766
I12 I62 1.621(4) 1_766
I12 I13 3.010(4) .
I13 I62 1.459(4) 1_766
I13 I63 1.677(4) 1_766
I14 I41 0.784(3) 2_665
I14 I15 2.750(5) .
I14 I63 3.017(5) 1_766
I15 I42 0.803(4) 2_665
I15 I41 2.037(5) 2_665
I21 I43 1.584(4) .
I21 I63 2.299(4) .
I21 I42 2.903(4) .
I21 I22 2.964(4) .
I22 I43 1.504(4) .
I22 I44 1.564(4) .
I22 I23 2.871(4) .
I23 I44 1.314(4) .
I23 I45 1.564(4) .
I31 I51 1.622(4) .
I31 I45 2.134(4) .
I31 I32 2.899(4) .
I32 I51 1.477(4) .
I32 I52 1.605(4) .
I32 I33 2.947(4) .
I33 I52 1.482(4) .
I33 I53 1.703(4) .
I41 I14 0.785(3) 2_665
I41 I15 2.037(5) 2_665
I41 I42 2.750(5) .
I42 I15 0.803(4) 2_665
I43 I44 3.029(4) .
I44 I45 2.858(4) .
I51 I52 2.964(4) .
I52 I53 2.888(4) .
I61 I12 1.329(4) 1_344
I61 I11 1.639(4) 1_344
I61 I62 2.897(4) .
I62 I13 1.459(4) 1_344
I62 I12 1.621(4) 1_344
I62 I63 2.955(4) .
I63 I13 1.677(4) 1_344
I63 I14 3.017(5) 1_344
C1 C34 1.35(4) .
C1 N1 1.50(3) .
N1 C2 1.30(3) .
N1 C6 1.33(3) .
C2 C3 1.43(3) .
C3 C4 1.35(3) .
C4 C5 1.33(3) .
C4 C7 1.55(3) .
C5 C6 1.37(3) .
C7 C11 1.38(3) .
C7 C8 1.39(3) .
C8 C9 1.36(3) .
C9 N2 1.38(3) .
N2 C10 1.26(3) .
N2 C12 1.51(3) .
C10 C11 1.43(3) .
C12 C13 1.52(3) .
C13 C18 1.37(3) .
C13 C14 1.42(3) .
C14 C15 1.45(4) .
C15 C16 1.41(3) .
C16 C17 1.34(3) .
C16 C19 1.46(4) .
C17 C18 1.34(3) .
C19 N3 1.40(3) .
N3 C24 1.19(4) .
N3 C20 1.33(3) .
C20 C21 1.37(3) .
C21 C22 1.38(3) .
C22 C23 1.40(4) .
C22 C25 1.46(3) .
C23 C24 1.51(5) .
C25 C29 1.31(4) .
C25 C26 1.42(3) .
C26 C27 1.39(3) .
C27 N4 1.30(4) .
N4 C28 1.48(4) .
N4 C30 1.54(4) .
C28 C29 1.26(4) .
C30 C31 1.50(5) .
C31 C32 1.40(4) .
C31 C36 1.46(5) .
C32 C33 1.34(3) .
C33 C34 1.39(4) .
C34 C35 1.43(4) .
C35 C36 1.38(4) .
