#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/41/1504161.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_1504161
loop_
_publ_author_name
'Stancl, Marek'
'Hodan, Martin'
'Sindelar, Vladimir'
_publ_section_title
;
 Glycoluril trimers: selective synthesis and supramolecular properties.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4184
_journal_page_last               4187
_journal_paper_doi               10.1021/ol9017886
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C41 H58 I N13 O14'
_chemical_formula_weight         1083.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0994(2)
_cell_length_b                   14.8054(4)
_cell_length_c                   24.1661(5)
_cell_measurement_reflns_used    56946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.64
_cell_volume                     4683.88(17)
_computing_cell_refinement       Xcalibur
_computing_data_collection       'Xcalibur (Oxford Diffraction Ltd, 2006)'
_computing_data_reduction        Xcalibur
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.06
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Xcalibur
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+5.6712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                6234
_reflns_number_total             8252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9017886_si_002.cif
_cod_data_source_block           5-4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1504161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
I1A I 0.74142(5) 0.39044(4) 0.81521(4) 0.0421(2) Uani 0.897(3) 1 d PU . .
I1B I 0.7683(6) 0.4232(7) 0.7949(4) 0.0587(17) Uani 0.0605(19) 1 d PU . .
I1C I 0.7652(12) 0.4082(11) 0.8340(8) 0.0581(19) Uani 0.043(3) 1 d PU . .
O1 O 1.4086(2) 0.57912(19) 0.95174(13) 0.0433(7) Uani 1 1 d . . .
C1 C 1.4982(3) 0.6003(2) 0.94713(16) 0.0333(8) Uani 1 1 d . . .
N1 N 1.5655(3) 0.6263(2) 0.98723(13) 0.0381(8) Uani 1 1 d . . .
N2 N 1.5489(2) 0.6002(2) 0.89773(13) 0.0335(7) Uani 1 1 d . . .
O2 O 1.70529(19) 0.86757(18) 0.92943(11) 0.0353(6) Uani 1 1 d . . .
C2 C 1.6895(3) 0.7858(3) 0.93121(14) 0.0306(8) Uani 1 1 d . . .
O3 O 1.31238(19) 0.53958(18) 0.79840(11) 0.0375(6) Uani 1 1 d . . .
N3 N 1.7006(2) 0.7334(2) 0.97756(13) 0.0364(7) Uani 1 1 d . . .
C3 C 1.6672(3) 0.6427(3) 0.96771(15) 0.0351(8) Uani 1 1 d . . .
H3A H 1.7179 0.5971 0.9821 0.042 Uiso 1 1 calc R . .
O4 O 1.51503(19) 0.90018(17) 0.82298(11) 0.0333(6) Uani 1 1 d . . .
N4 N 1.6576(2) 0.7313(2) 0.88778(12) 0.0312(7) Uani 1 1 d . . .
C4 C 1.6504(3) 0.6374(3) 0.90426(15) 0.0308(8) Uani 1 1 d . . .
H4A H 1.7027 0.5988 0.8866 0.037 Uiso 1 1 calc R . .
O5 O 1.0798(2) 0.58266(18) 0.75471(12) 0.0384(6) Uani 1 1 d . . .
N5 N 1.4636(2) 0.62009(19) 0.80811(12) 0.0283(7) Uani 1 1 d . . .
C5 C 1.3702(3) 0.5989(2) 0.78348(15) 0.0298(8) Uani 1 1 d . . .
O6 O 1.20707(19) 0.93530(19) 0.84185(11) 0.0379(6) Uani 1 1 d . . .
N6 N 1.3534(2) 0.6550(2) 0.73924(12) 0.0282(6) Uani 1 1 d . . .
C6 C 1.4995(3) 0.8284(3) 0.79953(15) 0.0289(8) Uani 1 1 d . . .
N7 N 1.5655(2) 0.7571(2) 0.79976(12) 0.0273(6) Uani 1 1 d . . .
C7 C 1.5221(3) 0.6794(2) 0.77145(14) 0.0279(8) Uani 1 1 d . . .
N8 N 1.4130(2) 0.8044(2) 0.76944(13) 0.0296(7) Uani 1 1 d . . .
C8 C 1.4325(2) 0.7227(2) 0.73577(15) 0.0279(8) Uani 1 1 d . . .
N9 N 1.1774(2) 0.7022(2) 0.72561(13) 0.0329(7) Uani 1 1 d . . .
C9 C 1.0917(3) 0.6627(3) 0.74678(15) 0.0305(8) Uani 1 1 d . . .
C10 C 1.1743(3) 0.8907(2) 0.80231(16) 0.0297(8) Uani 1 1 d . . .
N10 N 1.0228(2) 0.7295(2) 0.75546(13) 0.0333(7) Uani 1 1 d . . .
N11 N 1.2328(2) 0.8454(2) 0.76532(13) 0.0310(7) Uani 1 1 d . . .
C11 C 1.1703(3) 0.7996(3) 0.72307(15) 0.0305(8) Uani 1 1 d . . .
H11A H 1.1822 0.8234 0.6851 0.037 Uiso 1 1 calc R . .
N12 N 1.0735(2) 0.8786(2) 0.78758(13) 0.0298(7) Uani 1 1 d . . .
C12 C 1.0596(3) 0.8181(3) 0.74148(15) 0.0307(8) Uani 1 1 d . . .
H12A H 1.0168 0.8461 0.7110 0.037 Uiso 1 1 calc R . .
C13 C 1.5420(4) 0.7262(3) 1.06963(15) 0.0426(10) Uani 1 1 d . . .
C14 C 1.4583(4) 0.7504(3) 1.09992(17) 0.0484(11) Uani 1 1 d . . .
H14A H 1.4036 0.7088 1.1032 0.058 Uiso 1 1 calc R . .
C15 C 1.4526(4) 0.8334(3) 1.12534(17) 0.0523(12) Uani 1 1 d . . .
H15A H 1.3942 0.8489 1.1455 0.063 Uiso 1 1 calc R . .
C16 C 1.5320(4) 0.8938(3) 1.12145(17) 0.0494(12) Uani 1 1 d . . .
H16A H 1.5296 0.9504 1.1399 0.059 Uiso 1 1 calc R . .
C17 C 1.6157(4) 0.8716(3) 1.09047(15) 0.0408(10) Uani 1 1 d . . .
H17A H 1.6695 0.9142 1.0871 0.049 Uiso 1 1 calc R . .
C18 C 1.6222(3) 0.7884(3) 1.06436(15) 0.0385(9) Uani 1 1 d . . .
C19 C 0.9662(3) 0.8211(3) 0.86358(16) 0.0352(9) Uani 1 1 d . . .
C20 C 0.9736(3) 0.8359(3) 0.92056(17) 0.0417(10) Uani 1 1 d . . .
H20A H 0.9926 0.8941 0.9340 0.050 Uiso 1 1 calc R . .
C21 C 0.9542(3) 0.7681(4) 0.95808(19) 0.0504(11) Uani 1 1 d . . .
H21A H 0.9596 0.7796 0.9967 0.060 Uiso 1 1 calc R . .
C22 C 0.9269(3) 0.6837(4) 0.9389(2) 0.0524(12) Uani 1 1 d . . .
H22A H 0.9142 0.6364 0.9644 0.063 Uiso 1 1 calc R . .
C23 C 0.9179(3) 0.6675(3) 0.88262(19) 0.0450(10) Uani 1 1 d . . .
H23A H 0.8984 0.6092 0.8698 0.054 Uiso 1 1 calc R . .
C24 C 0.9370(3) 0.7355(3) 0.84429(17) 0.0354(9) Uani 1 1 d . . .
C25 C 1.5453(4) 0.6310(3) 1.04660(17) 0.0478(11) Uani 1 1 d . . .
H25A H 1.5991 0.5967 1.0673 0.057 Uiso 1 1 calc R . .
H25B H 1.4792 0.6012 1.0530 0.057 Uiso 1 1 calc R . .
C26 C 1.7185(3) 0.7674(3) 1.03339(16) 0.0392(9) Uani 1 1 d . . .
H26A H 1.7600 0.8232 1.0315 0.047 Uiso 1 1 calc R . .
H26B H 1.7591 0.7222 1.0549 0.047 Uiso 1 1 calc R . .
C27 C 1.5096(3) 0.5576(3) 0.84789(15) 0.0329(8) Uani 1 1 d . . .
H27A H 1.4580 0.5121 0.8578 0.039 Uiso 1 1 calc R . .
H27B H 1.5661 0.5253 0.8302 0.039 Uiso 1 1 calc R . .
C28 C 1.6629(2) 0.7598(3) 0.83089(15) 0.0293(8) Uani 1 1 d . . .
H28A H 1.7121 0.7206 0.8121 0.035 Uiso 1 1 calc R . .
H28B H 1.6897 0.8223 0.8301 0.035 Uiso 1 1 calc R . .
C29 C 1.2606(2) 0.6502(3) 0.70523(16) 0.0303(8) Uani 1 1 d . . .
H29A H 1.2754 0.6715 0.6675 0.036 Uiso 1 1 calc R . .
H29B H 1.2391 0.5862 0.7022 0.036 Uiso 1 1 calc R . .
C30 C 1.3371(3) 0.8738(2) 0.75452(17) 0.0318(8) Uani 1 1 d . . .
H30A H 1.3530 0.9294 0.7759 0.038 Uiso 1 1 calc R . .
H30B H 1.3417 0.8883 0.7147 0.038 Uiso 1 1 calc R . .
C31 C 0.9276(3) 0.7161(3) 0.78290(16) 0.0359(9) Uani 1 1 d . . .
H31A H 0.9049 0.6528 0.7773 0.043 Uiso 1 1 calc R . .
H31B H 0.8748 0.7561 0.7658 0.043 Uiso 1 1 calc R . .
C32 C 0.9888(3) 0.8965(3) 0.82393(16) 0.0326(8) Uani 1 1 d . . .
H32A H 0.9266 0.9087 0.8007 0.039 Uiso 1 1 calc R . .
H32B H 1.0047 0.9518 0.8456 0.039 Uiso 1 1 calc R . .
C33 C 1.6001(3) 0.6272(3) 0.73880(16) 0.0345(9) Uani 1 1 d . . .
H33A H 1.6490 0.5976 0.7645 0.052 Uiso 1 1 calc R . .
H33B H 1.6366 0.6690 0.7151 0.052 Uiso 1 1 calc R . .
H33C H 1.5650 0.5815 0.7158 0.052 Uiso 1 1 calc R . .
C34 C 1.4577(3) 0.7462(3) 0.67669(16) 0.0360(9) Uani 1 1 d . . .
H34A H 1.4010 0.7802 0.6593 0.054 Uiso 1 1 calc R . .
H34B H 1.4687 0.6906 0.6558 0.054 Uiso 1 1 calc R . .
H34C H 1.5199 0.7831 0.6768 0.054 Uiso 1 1 calc R . .
N51 N 0.7210(3) 0.2241(3) 1.06789(15) 0.0508(9) Uani 1 1 d . . .
C51 C 0.7584(3) 0.1749(4) 1.0267(2) 0.0599(13) Uani 1 1 d . . .
H51A H 0.8254 0.1866 1.0147 0.072 Uiso 1 1 calc R . .
C52 C 0.7013(4) 0.1082(4) 1.0017(2) 0.0597(14) Uani 1 1 d . . .
H52A H 0.7287 0.0753 0.9719 0.072 Uiso 1 1 calc R . .
C53 C 0.6037(3) 0.0873(3) 1.01889(16) 0.0451(11) Uani 1 1 d . . .
C54 C 0.5670(3) 0.1393(3) 1.06177(18) 0.0469(11) Uani 1 1 d . . .
H54A H 0.5006 0.1286 1.0749 0.056 Uiso 1 1 calc R . .
C55 C 0.6263(3) 0.2056(3) 1.08495(19) 0.0501(11) Uani 1 1 d . . .
H55A H 0.6000 0.2403 1.1143 0.060 Uiso 1 1 calc R . .
C56 C 0.5468(3) 0.0137(3) 0.99330(16) 0.0445(11) Uani 1 1 d . . .
H56A H 0.5785 -0.0181 0.9644 0.053 Uiso 1 1 calc R . .
C57 C 0.7831(4) 0.2936(4) 1.0964(2) 0.0641(14) Uani 1 1 d . . .
H57A H 0.8446 0.3051 1.0756 0.096 Uiso 1 1 calc R . .
H57B H 0.8027 0.2726 1.1337 0.096 Uiso 1 1 calc R . .
H57C H 0.7433 0.3494 1.0989 0.096 Uiso 1 1 calc R . .
O81 O 0.2496(5) 0.4173(3) 0.88068(19) 0.0305(11) Uani 0.578(4) 1 d PU . .
O90 O 0.205(3) 0.437(3) 0.8907(15) 0.010(11) Uani 0.059(8) 1 d PU . .
O91 O 0.8750(5) 0.3097(5) 0.9318(3) 0.034(2) Uani 0.363(8) 1 d PU . .
O82 O 0.9989(3) 0.4667(3) 0.82704(18) 0.0739(11) Uani 1 1 d . . .
O83 O 0.6987(2) 0.5097(2) 0.62102(14) 0.0561(8) Uani 1 1 d . . .
O84 O 0.8338(2) 0.5271(2) 0.71116(13) 0.0506(8) Uani 1 1 d . . .
O85 O 1.0821(18) 0.5573(19) 1.0001(9) 0.030(5) Uani 0.146(4) 1 d PU . .
O86 O 1.2546(16) 0.615(2) 1.0269(9) 0.049(8) Uani 0.171(17) 1 d PU . .
O87 O 1.2774(11) 0.5600(14) 1.0402(6) 0.043(6) Uani 0.227(16) 1 d PU . .
O88 O 1.2160(6) 0.5569(6) 0.9999(3) 0.060(3) Uani 0.456(12) 1 d PU . .
O891 O 1.086(3) 0.525(2) 0.9985(15) 0.088(11) Uani 0.198(4) 1 d PU . .
O892 O 1.0428(17) 0.4181(12) 0.9230(7) 0.037(6) Uani 0.26(4) 1 d PU . .
O893 O 1.0814(16) 0.4426(14) 0.9345(6) 0.093(4) Uani 0.55(4) 1 d PU . .
O921 O 0.5574(5) 0.5647(6) 0.5388(3) 0.054(3) Uani 0.461(11) 1 d P A 1
O931 O 1.1359(6) 1.0695(6) 0.9126(4) 0.053(2) Uani 0.461(11) 1 d P A 1
O922 O 0.5664(5) 0.6215(5) 0.5740(3) 0.064(3) Uani 0.539(11) 1 d P A 2
O932 O 1.1226(6) 1.0367(6) 0.9401(4) 0.057(2) Uani 0.539(11) 1 d P 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
_geom_angle_site_symmetry_1
I1C I1A I1B 88.2(13) .
I1A I1B I1C 38.2(14) .
I1A I1C I1B 53.6(16) .
O1 C1 N1 127.9(4) .
O1 C1 N2 124.6(4) .
N1 C1 N2 107.5(3) .
C1 N1 C3 113.6(3) .
C1 N1 C25 125.6(4) .
C3 N1 C25 120.6(4) .
C1 N2 C27 123.7(3) .
C1 N2 C4 111.9(3) .
C27 N2 C4 124.0(3) .
O2 C2 N3 125.1(3) .
O2 C2 N4 126.7(3) .
N3 C2 N4 108.2(3) .
C2 N3 C3 112.0(3) .
C2 N3 C26 125.0(3) .
C3 N3 C26 121.3(3) .
N3 C3 N1 112.4(3) .
N3 C3 C4 104.2(3) .
N1 C3 C4 102.4(3) .
C2 N4 C28 122.1(3) .
C2 N4 C4 111.9(3) .
C28 N4 C4 123.2(3) .
N2 C4 N4 113.9(3) .
N2 C4 C3 103.1(3) .
N4 C4 C3 102.5(3) .
C5 N5 C27 118.9(3) .
C5 N5 C7 110.3(3) .
C27 N5 C7 124.2(3) .
O3 C5 N6 125.7(3) .
O3 C5 N5 125.9(3) .
N6 C5 N5 108.4(3) .
C5 N6 C29 121.6(3) .
C5 N6 C8 111.8(3) .
C29 N6 C8 126.2(3) .
O4 C6 N7 125.3(3) .
O4 C6 N8 126.4(3) .
N7 C6 N8 108.2(3) .
C6 N7 C7 112.1(3) .
C6 N7 C28 121.6(3) .
C7 N7 C28 126.0(3) .
N7 C7 N5 113.1(3) .
N7 C7 C33 112.9(3) .
N5 C7 C33 112.4(3) .
N7 C7 C8 102.0(3) .
N5 C7 C8 100.2(3) .
C33 C7 C8 115.2(3) .
C6 N8 C30 119.3(3) .
C6 N8 C8 110.3(3) .
C30 N8 C8 124.4(3) .
N6 C8 N8 113.3(3) .
N6 C8 C34 113.2(3) .
N8 C8 C34 112.1(3) .
N6 C8 C7 102.0(3) .
N8 C8 C7 99.9(3) .
C34 C8 C7 115.3(3) .
C9 N9 C29 122.5(3) .
C9 N9 C11 112.7(3) .
C29 N9 C11 124.7(3) .
O5 C9 N10 126.6(3) .
O5 C9 N9 125.8(3) .
N10 C9 N9 107.6(3) .
O6 C10 N12 125.5(3) .
O6 C10 N11 125.7(3) .
N12 C10 N11 108.8(3) .
C9 N10 C12 113.4(3) .
C9 N10 C31 123.9(3) .
C12 N10 C31 122.2(3) .
C10 N11 C11 111.8(3) .
C10 N11 C30 121.5(3) .
C11 N11 C30 121.0(3) .
N9 C11 N11 113.7(3) .
N9 C11 C12 102.9(3) .
N11 C11 C12 103.0(3) .
C10 N12 C12 112.2(3) .
C10 N12 C32 124.4(3) .
C12 N12 C32 120.1(3) .
N12 C12 N10 114.8(3) .
N12 C12 C11 103.8(3) .
N10 C12 C11 103.3(3) .
C14 C13 C18 119.1(4) .
C14 C13 C25 117.9(4) .
C18 C13 C25 122.9(4) .
C15 C14 C13 121.5(5) .
C14 C15 C16 119.7(4) .
C15 C16 C17 119.7(4) .
C16 C17 C18 121.1(4) .
C17 C18 C13 118.8(4) .
C17 C18 C26 118.0(4) .
C13 C18 C26 123.1(4) .
C20 C19 C24 118.7(4) .
C20 C19 C32 120.2(4) .
C24 C19 C32 121.1(3) .
C21 C20 C19 121.7(4) .
C22 C21 C20 119.4(4) .
C21 C22 C23 120.1(4) .
C22 C23 C24 121.1(4) .
C23 C24 C19 119.0(4) .
C23 C24 C31 120.2(4) .
C19 C24 C31 120.7(4) .
N1 C25 C13 114.3(3) .
N3 C26 C18 114.7(3) .
N2 C27 N5 113.8(3) .
N4 C28 N7 114.4(3) .
N9 C29 N6 114.4(3) .
N11 C30 N8 112.6(3) .
N10 C31 C24 112.5(3) .
N12 C32 C19 114.7(3) .
C51 N51 C55 118.8(4) .
C51 N51 C57 121.3(4) .
C55 N51 C57 119.9(4) .
N51 C51 C52 120.8(4) .
C51 C52 C53 121.5(4) .
C54 C53 C52 116.4(5) .
C54 C53 C56 123.3(4) .
C52 C53 C56 120.3(4) .
C55 C54 C53 120.0(4) .
N51 C55 C54 122.5(4) .
C56 C56 C53 125.9(5) 3_657
O87 O86 O88 71(2) .
O86 O87 O88 64.5(19) .
O86 O88 O87 44.7(11) .
O86 O88 O85 113.7(14) .
O87 O88 O85 128.0(10) .
O86 O88 O891 126.8(15) .
O87 O88 O891 128.4(14) .
O85 O88 O891 15.9(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1A I1C 0.60(2) .
I1A I1B 0.782(12) .
I1B I1C 0.972(18) .
O1 C1 1.224(5) .
C1 N1 1.343(5) .
C1 N2 1.386(5) .
N1 C3 1.449(5) .
N1 C25 1.470(5) .
N2 C27 1.438(5) .
N2 C4 1.443(5) .
O2 C2 1.230(5) .
C2 N3 1.366(5) .
C2 N4 1.377(5) .
O3 C5 1.222(4) .
N3 C3 1.429(5) .
N3 C26 1.452(5) .
C3 C4 1.543(5) .
O4 C6 1.218(4) .
N4 C28 1.442(5) .
N4 C4 1.450(5) .
O5 C9 1.212(5) .
N5 C5 1.378(5) .
N5 C27 1.451(5) .
N5 C7 1.480(4) .
C5 N6 1.365(5) .
O6 C10 1.226(4) .
N6 C29 1.445(4) .
N6 C8 1.447(5) .
C6 N7 1.364(5) .
C6 N8 1.372(5) .
N7 C7 1.445(5) .
N7 C28 1.459(4) .
C7 C33 1.523(5) .
C7 C8 1.570(5) .
N8 C30 1.466(5) .
N8 C8 1.484(5) .
C8 C34 1.517(5) .
N9 C9 1.380(5) .
N9 C29 1.435(4) .
N9 C11 1.447(5) .
C9 N10 1.360(5) .
C10 N12 1.368(5) .
C10 N11 1.372(5) .
N10 C12 1.442(5) .
N10 C31 1.447(5) .
N11 C11 1.454(5) .
N11 C30 1.461(4) .
C11 C12 1.555(5) .
N12 C12 1.435(5) .
N12 C32 1.463(5) .
C13 C14 1.386(6) .
C13 C18 1.406(6) .
C13 C25 1.516(6) .
C14 C15 1.376(7) .
C15 C16 1.378(7) .
C16 C17 1.388(7) .
C17 C18 1.389(6) .
C18 C26 1.521(6) .
C19 C20 1.394(6) .
C19 C24 1.399(6) .
C19 C32 1.507(6) .
C20 C21 1.383(6) .
C21 C22 1.376(7) .
C22 C23 1.382(7) .
C23 C24 1.397(6) .
C24 C31 1.512(6) .
N51 C51 1.340(6) .
N51 C55 1.350(6) .
N51 C57 1.467(7) .
C51 C52 1.367(7) .
C52 C53 1.392(6) .
C53 C54 1.391(6) .
C53 C56 1.447(7) .
C54 C55 1.360(7) .
C56 C56 1.341(9) 3_657
O81 O90 0.70(4) .
O85 O88 1.76(2) .
O86 O87 0.93(2) .
O86 O88 1.19(2) .
O87 O88 1.242(18) .
O88 O891 1.77(4) .
O892 O893 0.675(13) .
