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#$Date: 2019-09-20 11:55:43 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234007.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_7234007
loop_
_publ_author_name
'Marco Saccone'
'Valentina Dichiarante'
'Alessandra Forni'
'Alexis Goulet-Hanssens'
'Gabriella Cavallo'
'Jaana Vapaavuori'
'Giancarlo Terraneo'
'Christopher J. Barrett'
'Giuseppe Resnati'
'Pierangelo Metrangolo'
'Arri Priimagi'
_publ_section_title
;
 Supramolecular hierarchy among halogen and hydrogen bond donors in
 light-induced surface patterning
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              759
_journal_page_last               768
_journal_paper_doi               10.1039/C4TC02315C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         '2(C16 H14 I N3), C12 H10 N2'
_chemical_formula_sum            'C44 H38 I2 N8'
_chemical_formula_weight         932.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.184(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.6158(15)
_cell_length_b                   7.4356(8)
_cell_length_c                   14.8281(15)
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      2.78
_cell_volume                     1922.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  ShelXl-97
_computing_structure_refinement
;
Shelxl-97 (Sheldrick, G. M., 2008. Acta Cryst. A64, 112-122. )
;
_computing_structure_solution
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., 
Giacovazzo, C., Polidori, G. & Spagna, R. 2003. 
J. Appl. Cryst. 36, 1103.)
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43168
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.7573
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.143
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     1016
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+6.8171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                3506
_reflns_number_total             3916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-759.cif
_cod_data_source_block           vd062
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7234007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.639145(13) 0.0000 -0.452045(14) 0.02868(7) Uani 1 2 d S . .
C1 C 0.6831(2) 0.0000 -0.5715(2) 0.0296(7) Uani 1 2 d SU A .
C2 C 0.71010(19) 0.0000 -0.6415(2) 0.0280(7) Uani 1 2 d SDU . .
C12 C 0.91217(14) 0.0000 -1.27551(17) 0.0179(5) Uani 1 2 d SDU . .
N3 N 0.92806(18) 0.0000 -1.3650(2) 0.0335(7) Uani 1 2 d SU . .
C15 C 0.9892(3) -0.1411(9) -1.3814(4) 0.0359(12) Uani 0.50 1 d PU . .
H15A H 0.9989 -0.1340 -1.4448 0.054 Uiso 0.50 1 calc PR A .
H15B H 0.9707 -0.2617 -1.3693 0.054 Uiso 0.50 1 calc PR . .
H15C H 1.0369 -0.1169 -1.3406 0.054 Uiso 0.50 1 calc PR . .
C16 C 0.8662(2) 0.0000 -1.4402(2) 0.0331(8) Uani 1 2 d SU . .
H16A H 0.8874 0.0000 -1.4979 0.050 Uiso 1 2 calc SR A .
H16B H 0.8346 0.1076 -1.4370 0.050 Uiso 0.50 1 calc PR . .
H16C H 0.8346 -0.1076 -1.4370 0.050 Uiso 0.50 1 calc PR . .
C3A C 0.73725(19) -0.0190(6) -0.7285(2) 0.0198(7) Uani 0.3710(15) 1 d PDU A -1
C4A C 0.6914(2) -0.1009(5) -0.8018(2) 0.0152(8) Uani 0.3710(15) 1 d PDU A -1
H4A H 0.6435 -0.1517 -0.7933 0.018 Uiso 0.3710(15) 1 calc PR A -1
C5A C 0.7154(2) -0.1086(5) -0.8864(3) 0.0172(10) Uani 0.3710(15) 1 d PDU A -1
H5A H 0.6842 -0.1664 -0.9355 0.021 Uiso 0.3710(15) 1 calc PR A -1
C6A C 0.7851(2) -0.0323(5) -0.9006(2) 0.0129(10) Uani 0.3710(15) 1 d PDU A -1
C7A C 0.8312(2) 0.0492(6) -0.8284(2) 0.0179(10) Uani 0.3710(15) 1 d PDU A -1
H7A H 0.8788 0.1016 -0.8374 0.021 Uiso 0.3710(15) 1 calc PR A -1
C8A C 0.8075(2) 0.0540(7) -0.7424(3) 0.0185(9) Uani 0.3710(15) 1 d PDU A -1
H8A H 0.8397 0.1076 -0.6928 0.022 Uiso 0.3710(15) 1 calc PR A -1
N1A N 0.8011(2) -0.0444(6) -0.9920(2) 0.0176(9) Uani 0.3710(15) 1 d PDU A -1
N2A N 0.86553(19) 0.0097(11) -1.0045(2) 0.0155(8) Uani 0.3710(15) 1 d PDU A -1
C9A C 0.87984(17) -0.0098(6) -1.0957(2) 0.0127(7) Uani 0.3710(15) 1 d PDU A -1
C10A C 0.9484(2) 0.0662(6) -1.1151(2) 0.0159(9) Uani 0.3710(15) 1 d PDU A -1
H10A H 0.9842 0.1140 -1.0671 0.019 Uiso 0.3710(15) 1 calc PR A -1
C11A C 0.9646(2) 0.0720(6) -1.2042(2) 0.0179(9) Uani 0.3710(15) 1 d PDU A -1
H11A H 1.0110 0.1248 -1.2170 0.021 Uiso 0.3710(15) 1 calc PR A -1
C13A C 0.8433(2) -0.0735(7) -1.2558(3) 0.0194(9) Uani 0.3710(15) 1 d PDU A -1
H13A H 0.8069 -0.1190 -1.3039 0.023 Uiso 0.3710(15) 1 calc PR A -1
C14A C 0.8276(2) -0.0805(7) -1.1663(2) 0.0177(10) Uani 0.3710(15) 1 d PDU A -1
H14A H 0.7812 -0.1335 -1.1534 0.021 Uiso 0.3710(15) 1 calc PR A -1
N1B N 0.8506(5) 0.0175(19) -0.9581(4) 0.0176(9) Uani 0.1290(15) 1 d PDU A -2
N2B N 0.8235(4) -0.0661(10) -1.0271(4) 0.0155(8) Uani 0.1290(15) 1 d PDU A -2
C3B C 0.7444(3) -0.0095(8) -0.7235(3) 0.0198(7) Uani 0.1290(15) 1 d PDU A -2
C4B C 0.7103(4) -0.0970(9) -0.8019(4) 0.0152(8) Uani 0.1290(15) 1 d PDU A -2
H4B H 0.6635 -0.1603 -0.8020 0.018 Uiso 0.1290(15) 1 calc PR A -2
C5B C 0.7455(3) -0.0911(8) -0.8803(4) 0.0172(10) Uani 0.1290(15) 1 d PDU A -2
H5B H 0.7229 -0.1510 -0.9341 0.021 Uiso 0.1290(15) 1 calc PR A -2
C6B C 0.8137(4) 0.0027(11) -0.8793(4) 0.0129(10) Uani 0.258(3) 2 d SPDU A -2
C7B C 0.8476(4) 0.0895(13) -0.8006(4) 0.0179(10) Uani 0.1290(15) 1 d PDU A -2
H7B H 0.8944 0.1530 -0.8005 0.021 Uiso 0.1290(15) 1 calc PR A -2
C8B C 0.8132(4) 0.0833(14) -0.7223(5) 0.0185(9) Uani 0.1290(15) 1 d PDU A -2
H8B H 0.8363 0.1418 -0.6683 0.022 Uiso 0.1290(15) 1 calc PR A -2
C9B C 0.8590(3) -0.0574(8) -1.1073(4) 0.0127(7) Uani 0.1290(15) 1 d PDU A -2
C10B C 0.9253(4) 0.0438(10) -1.1109(4) 0.0159(9) Uani 0.1290(15) 1 d PDU A -2
H10B H 0.9525 0.0933 -1.0567 0.019 Uiso 0.1290(15) 1 calc PR A -2
C11B C 0.9517(4) 0.0723(11) -1.1945(3) 0.0179(9) Uani 0.1290(15) 1 d PDU A -2
H11B H 0.9968 0.1412 -1.1966 0.021 Uiso 0.1290(15) 1 calc PR A -2
C13B C 0.8458(4) -0.1012(13) -1.2711(4) 0.0194(9) Uani 0.1290(15) 1 d PDU A -2
H13B H 0.8184 -0.1508 -1.3252 0.023 Uiso 0.1290(15) 1 calc PR A -2
C14B C 0.8195(4) -0.1297(13) -1.1877(4) 0.0177(10) Uani 0.1290(15) 1 d PDU A -2
H14B H 0.7744 -0.1988 -1.1856 0.021 Uiso 0.1290(15) 1 calc PR A -2
N4 N 0.58676(14) -0.0248(5) -0.28611(19) 0.0207(10) Uani 0.50 1 d PDU . .
C17A C 0.53345(14) 0.0042(7) -0.0151(2) 0.0279(10) Uani 0.742(3) 2 d SPDU . -1
H17A H 0.5733(5) 0.0665(11) 0.0262(8) 0.034 Uiso 0.3710(15) 1 d PD A -1
C18A C 0.55034(17) -0.0081(4) -0.1083(2) 0.0147(7) Uani 0.3710(15) 1 d PDU . -1
C19A C 0.6184(2) 0.0658(6) -0.1302(3) 0.0171(9) Uani 0.3710(15) 1 d PDU . -1
H19A H 0.6535 0.1242 -0.0849 0.021 Uiso 0.3710(15) 1 calc PR A -1
C20A C 0.63390(18) 0.0522(6) -0.2194(3) 0.0185(9) Uani 0.3710(15) 1 d PDU . -1
H20A H 0.6786(7) 0.110(3) -0.2364(12) 0.022 Uiso 0.3710(15) 1 d PD A -1
C21A C 0.5218(2) -0.0997(6) -0.2658(3) 0.0217(10) Uani 0.3710(15) 1 d PDU . -1
H21A H 0.4890(12) -0.161(5) -0.3132(12) 0.026 Uiso 0.3710(15) 1 d PD A -1
C22A C 0.5011(3) -0.0904(7) -0.1782(2) 0.0229(11) Uani 0.3710(15) 1 d PDU . -1
H22A H 0.4538 -0.1400 -0.1664 0.028 Uiso 0.3710(15) 1 calc PR A -1
C17B C 0.4912(2) 0.0592(6) -0.0337(3) 0.0279(10) Uani 0.1290(15) 1 d PDU . -2
H17B H 0.4414(3) 0.1202(12) -0.0420(14) 0.034 Uiso 0.1290(15) 1 d PD A -2
C18B C 0.5234(3) 0.0320(5) -0.1166(4) 0.0147(7) Uani 0.1290(15) 1 d PDU . -2
C19B C 0.5916(3) -0.0486(10) -0.1261(4) 0.0171(9) Uani 0.1290(15) 1 d PDU . -2
H19B H 0.6208 -0.0929 -0.0719 0.021 Uiso 0.1290(15) 1 calc PR A -2
C20B C 0.6226(2) -0.0726(13) -0.2054(4) 0.0185(9) Uani 0.1290(15) 1 d PDU . -2
H20B H 0.6741(8) -0.036(6) -0.2104(16) 0.022 Uiso 0.1290(15) 1 d PD A -2
C21B C 0.5224(4) 0.0573(10) -0.2768(4) 0.0217(10) Uani 0.1290(15) 1 d PDU . -2
H21B H 0.507(2) 0.120(5) -0.3330(12) 0.026 Uiso 0.1290(15) 1 d PD A -2
C22B C 0.4875(5) 0.0880(13) -0.2010(4) 0.0229(11) Uani 0.1290(15) 1 d PDU . -2
H22B H 0.4393 0.1470 -0.2065 0.028 Uiso 0.1290(15) 1 calc PR 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'
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
C2 C1 I1 179.1(3) . .
C1 C2 C3B 176.8(3) . 6
C1 C2 C3B 176.8(3) . .
C3B C2 C3B 5.6(5) 6 .
C1 C2 C3A 173.2(3) . .
C3B C2 C3A 10.0(3) 6 .
C3B C2 C3A 6.1(3) . .
C1 C2 C3A 173.2(3) . 6
C3B C2 C3A 6.1(3) 6 6
C3B C2 C3A 10.0(3) . 6
C3A C2 C3A 11.2(3) . 6
N3 C12 C13A 119.7(2) . 6
N3 C12 C13A 119.7(2) . .
C13A C12 C13A 46.0(5) 6 .
N3 C12 C13B 109.1(3) . .
C13A C12 C13B 56.3(4) 6 .
C13A C12 C13B 12.9(4) . .
N3 C12 C13B 109.1(3) . 6
C13A C12 C13B 12.9(4) 6 6
C13A C12 C13B 56.3(4) . 6
C13B C12 C13B 65.0(9) . 6
N3 C12 C11B 132.1(3) . .
C13A C12 C11B 90.7(4) 6 .
C13A C12 C11B 108.1(3) . .
C13B C12 C11B 118.7(4) . .
C13B C12 C11B 94.0(5) 6 .
N3 C12 C11B 132.1(3) . 6
C13A C12 C11B 108.1(3) 6 6
C13A C12 C11B 90.7(4) . 6
C13B C12 C11B 94.0(5) . 6
C13B C12 C11B 118.7(4) 6 6
C11B C12 C11B 44.9(7) . 6
N3 C12 C11A 121.1(2) . 6
C13A C12 C11A 119.2(3) 6 6
C13A C12 C11A 101.0(3) . 6
C13B C12 C11A 102.9(4) . 6
C13B C12 C11A 129.2(3) 6 6
C11B C12 C11A 46.5(4) . 6
C11B C12 C11A 11.6(3) 6 6
N3 C12 C11A 121.1(2) . .
C13A C12 C11A 101.0(3) 6 .
C13A C12 C11A 119.2(3) . .
C13B C12 C11A 129.3(3) . .
C13B C12 C11A 102.9(4) 6 .
C11B C12 C11A 11.6(3) . .
C11B C12 C11A 46.5(4) 6 .
C11A C12 C11A 44.8(4) 6 .
C12 N3 C16 120.2(3) . .
C12 N3 C15 112.8(3) . 6
C16 N3 C15 110.2(3) . 6
C12 N3 C15 112.8(3) . .
C16 N3 C15 110.2(3) . .
C15 N3 C15 85.3(5) 6 .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C8A C3A C4A 118.9(3) . .
C8A C3A C2 120.5(3) . .
C4A C3A C2 120.5(3) . .
C5A C4A C3A 120.4(3) . .
C5A C4A H4A 119.8 . .
C3A C4A H4A 119.8 . .
C4A C5A C6A 120.7(3) . .
C4A C5A H5A 119.7 . .
C6A C5A H5A 119.7 . .
C7A C6A C5A 119.5(3) . .
C7A C6A N1A 126.0(3) . .
C5A C6A N1A 114.5(3) . .
C6A C7A C8A 119.8(3) . .
C6A C7A H7A 120.1 . .
C8A C7A H7A 120.1 . .
C3A C8A C7A 120.8(3) . .
C3A C8A H8A 119.6 . .
C7A C8A H8A 119.6 . .
N2A N1A C6A 115.4(4) . .
N1A N2A C9A 113.5(4) . .
C14A C9A C10A 119.7(3) . .
C14A C9A N2A 124.5(3) . .
C10A C9A N2A 115.5(3) . .
C11A C10A C9A 120.4(3) . .
C11A C10A H10A 119.8 . .
C9A C10A H10A 119.8 . .
C10A C11A C12 120.1(3) . .
C10A C11A H11A 120.0 . .
C12 C11A H11A 120.0 . .
C14A C13A C12 120.6(3) . .
C14A C13A H13A 119.7 . .
C12 C13A H13A 119.7 . .
C9A C14A C13A 120.0(3) . .
C9A C14A H14A 120.0 . .
C13A C14A H14A 120.0 . .
N2B N1B C6B 118.4(7) . .
N1B N2B C9B 120.4(6) . .
C4B C3B C8B 120.9(4) . .
C4B C3B C2 123.2(4) . .
C8B C3B C2 115.9(4) . .
C3B C4B C5B 119.5(4) . .
C3B C4B H4B 120.2 . .
C5B C4B H4B 120.2 . .
C6B C5B C4B 119.6(4) . .
C6B C5B H5B 120.2 . .
C4B C5B H5B 120.2 . .
C5B C6B C7B 120.7(4) . .
C5B C6B N1B 121.8(5) . .
C7B C6B N1B 117.5(5) . .
C8B C7B C6B 120.0(4) . .
C8B C7B H7B 120.0 . .
C6B C7B H7B 120.0 . .
C7B C8B C3B 119.4(4) . .
C7B C8B H8B 120.3 . .
C3B C8B H8B 120.3 . .
C10B C9B C14B 119.5(4) . .
C10B C9B N2B 121.8(5) . .
C14B C9B N2B 118.0(4) . .
C9B C10B C11B 120.0(4) . .
C9B C10B H10B 120.0 . .
C11B C10B H10B 120.0 . .
C10B C11B C12 120.8(4) . .
C10B C11B H11B 119.6 . .
C12 C11B H11B 119.6 . .
C14B C13B C12 120.5(4) . .
C14B C13B H13B 119.7 . .
C12 C13B H13B 119.7 . .
C13B C14B C9B 120.5(4) . .
C13B C14B H14B 119.7 . .
C9B C14B H14B 119.7 . .
N4 N4 C21B 101.8(4) 6 6
N4 N4 C20A 99.7(3) 6 6
C21B N4 C20A 115.2(4) 6 6
N4 N4 C21B 62.3(4) 6 .
C21B N4 C21B 39.5(7) 6 .
C20A N4 C21B 119.6(4) 6 .
N4 N4 C20B 105.6(4) 6 .
C21B N4 C20B 100.5(4) 6 .
C20A N4 C20B 14.8(3) 6 .
C21B N4 C20B 109.8(4) . .
N4 N4 C20A 64.4(2) 6 .
C21B N4 C20A 120.6(4) 6 .
C20A N4 C20A 35.2(4) 6 .
C21B N4 C20A 100.3(4) . .
C20B N4 C20A 43.4(4) . .
N4 N4 C21A 114.5(2) 6 .
C21B N4 C21A 14.5(4) 6 .
C20A N4 C21A 104.7(3) 6 .
C21B N4 C21A 52.7(4) . .
C20B N4 C21A 89.9(3) . .
C20A N4 C21A 118.3(3) . .
N4 N4 C20B 60.3(4) 6 6
C21B N4 C20B 108.3(4) 6 6
C20A N4 C20B 41.6(4) 6 6
C21B N4 C20B 87.9(4) . 6
C20B N4 C20B 45.3(8) . 6
C20A N4 C20B 13.0(2) . 6
C21A N4 C20B 107.7(3) . 6
N4 N4 C21A 52.9(2) 6 6
C21B N4 C21A 49.4(4) 6 6
C20A N4 C21A 112.6(3) 6 6
C21B N4 C21A 11.2(4) . 6
C20B N4 C21A 105.0(4) . 6
C20A N4 C21A 89.9(3) . 6
C21A N4 C21A 61.6(4) . 6
C20B N4 C21A 77.7(3) 6 6
C18A C17A H17A 113.4(9) . .
C22A C18A C19A 117.6(3) . .
C22A C18A C17A 122.9(3) . .
C19A C18A C17A 119.5(3) . .
C20A C19A C18A 118.8(3) . .
C20A C19A H19A 120.6 . .
C18A C19A H19A 120.6 . .
N4 C20A N4 15.9(4) 6 .
N4 C20A C19A 125.6(3) 6 .
N4 C20A C19A 123.6(3) . .
N4 C20A H20A 110.7(11) 6 .
N4 C20A H20A 116.5(12) . .
C19A C20A H20A 119.7(12) . .
N4 C20A H20B 113.7(14) 6 .
N4 C20A H20B 100.3(14) . .
C19A C20A H20B 99.1(13) . .
H20A C20A H20B 74(2) . .
N4 C21A C22A 122.0(3) . .
N4 C21A N4 12.6(3) . 6
C22A C21A N4 116.9(3) . 6
N4 C21A H21A 118.4(12) . .
C22A C21A H21A 119.6(12) . .
N4 C21A H21A 122.1(15) 6 .
C18A C22A C21A 119.6(3) . .
C18A C22A H22A 120.2 . .
C21A C22A H22A 120.2 . .
C18B C17B H17A 92.5(6) . .
C18B C17B H17B 114.4(12) . .
H17A C17B H17B 141.6(10) . .
C19B C18B C22B 109.5(5) . .
C19B C18B C17B 127.4(5) . .
C22B C18B C17B 123.1(4) . .
C18B C19B C20B 127.3(5) . .
C18B C19B H19B 116.4 . .
C20B C19B H19B 116.4 . .
N4 C20B C19B 122.9(4) . .
N4 C20B N4 14.0(3) . 6
C19B C20B N4 117.2(5) . 6
N4 C20B H20B 100.9(18) . .
C19B C20B H20B 121.6(13) . .
N4 C20B H20B 96(2) 6 .
N4 C21B N4 16.0(4) 6 .
N4 C21B C22B 132.4(6) 6 .
N4 C21B C22B 131.0(6) . .
N4 C21B H21B 99(2) 6 .
N4 C21B H21B 106.3(16) . .
C22B C21B H21B 121.5(13) . .
C21B C22B C18B 119.4(6) . .
C21B C22B H22B 120.3 . .
C18B C22B H22B 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.032(3) .
C1 C2 1.202(4) .
C2 C3B 1.434(5) 6
C2 C3B 1.434(5) .
C2 C3A 1.445(4) .
C2 C3A 1.445(4) 6
C12 N3 1.395(4) .
C12 C13A 1.398(3) 6
C12 C13A 1.399(3) .
C12 C13B 1.400(4) .
C12 C13B 1.400(4) 6
C12 C11B 1.406(4) .
C12 C11B 1.406(4) 6
C12 C11A 1.407(3) 6
C12 C11A 1.407(4) .
N3 C16 1.444(5) .
N3 C15 1.548(6) 6
N3 C15 1.548(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C3A C8A 1.393(4) .
C3A C4A 1.398(4) .
C4A C5A 1.382(4) .
C4A H4A 0.9500 .
C5A C6A 1.395(4) .
C5A H5A 0.9500 .
C6A C7A 1.388(4) .
C6A N1A 1.426(4) .
C7A C8A 1.399(4) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
N1A N2A 1.243(5) .
N2A C9A 1.418(4) .
C9A C14A 1.395(4) .
C9A C10A 1.400(4) .
C10A C11A 1.392(4) .
C10A H10A 0.9500 .
C11A H11A 0.9500 .
C13A C14A 1.396(4) .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
N1B N2B 1.234(7) .
N1B C6B 1.420(5) .
N2B C9B 1.422(5) .
C3B C4B 1.392(4) .
C3B C8B 1.392(4) .
C4B C5B 1.394(4) .
C4B H4B 0.9500 .
C5B C6B 1.388(4) .
C5B H5B 0.9500 .
C6B C7B 1.392(4) .
C7B C8B 1.385(4) .
C7B H7B 0.9500 .
C8B H8B 0.9500 .
C9B C10B 1.397(4) .
C9B C14B 1.400(4) .
C10B C11B 1.401(4) .
C10B H10B 0.9500 .
C11B H11B 0.9500 .
C13B C14B 1.397(4) .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
N4 N4 0.369(8) 6
N4 C21B 1.187(6) 6
N4 C20A 1.215(4) 6
N4 C21B 1.312(5) .
N4 C20B 1.320(5) .
N4 C20A 1.327(4) .
N4 C21A 1.344(4) .
N4 C20B 1.463(7) 6
N4 C21A 1.534(5) 6
C17A C18A 1.457(4) .
C17A H17A 0.9800(13) .
C18A C22A 1.394(4) .
C18A C19A 1.399(4) .
C19A C20A 1.392(4) .
C19A H19A 0.9500 .
C20A N4 1.215(4) 6
C20A H20A 0.9600(13) .
C20A H20B 0.96(4) .
C21A C22A 1.401(4) .
C21A N4 1.534(5) 6
C21A H21A 0.9600(13) .
C22A H22A 0.9500 .
C17B C18B 1.440(6) .
C17B H17A 1.587(6) .
C17B H17B 0.9800(13) .
C18B C19B 1.367(5) .
C18B C22B 1.383(5) .
C19B C20B 1.377(5) .
C19B H19B 0.9500 .
C20B N4 1.463(7) 6
C20B H20B 0.9600(13) .
C21B N4 1.187(6) 6
C21B C22B 1.375(5) .
C21B H21B 0.9600(13) .
C22B H22B 0.9500 .
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
I1 C1 C2 C3B -61(7) . . . 6
I1 C1 C2 C3B 61(7) . . . .
I1 C1 C2 C3A 125(3) . . . .
I1 C1 C2 C3A -125(3) . . . 6
C13A C12 N3 C16 -26.7(3) 6 . . .
C13A C12 N3 C16 26.7(3) . . . .
C13B C12 N3 C16 34.6(5) . . . .
C13B C12 N3 C16 -34.6(5) 6 . . .
C11B C12 N3 C16 -149.0(5) . . . .
C11B C12 N3 C16 149.0(5) 6 . . .
C11A C12 N3 C16 153.6(2) 6 . . .
C11A C12 N3 C16 -153.6(2) . . . .
C13A C12 N3 C15 105.9(4) 6 . . 6
C13A C12 N3 C15 159.4(4) . . . 6
C13B C12 N3 C15 167.3(5) . . . 6
C13B C12 N3 C15 98.0(5) 6 . . 6
C11B C12 N3 C15 -16.3(6) . . . 6
C11B C12 N3 C15 -78.3(5) 6 . . 6
C11A C12 N3 C15 -73.7(3) 6 . . 6
C11A C12 N3 C15 -20.9(4) . . . 6
C13A C12 N3 C15 -159.4(4) 6 . . .
C13A C12 N3 C15 -105.9(4) . . . .
C13B C12 N3 C15 -98.0(5) . . . .
C13B C12 N3 C15 -167.3(5) 6 . . .
C11B C12 N3 C15 78.3(5) . . . .
C11B C12 N3 C15 16.3(6) 6 . . .
C11A C12 N3 C15 20.9(4) 6 . . .
C11A C12 N3 C15 73.7(3) . . . .
C1 C2 C3A C8A -156(3) . . . .
C3B C2 C3A C8A 26.1(16) 6 . . .
C3B C2 C3A C8A -4(3) . . . .
C3A C2 C3A C8A 59.2(3) 6 . . .
C1 C2 C3A C4A 28(3) . . . .
C3B C2 C3A C4A -149.9(18) 6 . . .
C3B C2 C3A C4A -180(3) . . . .
C3A C2 C3A C4A -116.8(3) 6 . . .
C8A C3A C4A C5A -0.3(3) . . . .
C2 C3A C4A C5A 175.8(3) . . . .
C3A C4A C5A C6A -1.0(2) . . . .
C4A C5A C6A C7A 1.2(4) . . . .
C4A C5A C6A N1A -177.8(3) . . . .
C5A C6A C7A C8A 0.0(6) . . . .
N1A C6A C7A C8A 178.8(4) . . . .
C4A C3A C8A C7A 1.4(5) . . . .
C2 C3A C8A C7A -174.7(4) . . . .
C6A C7A C8A C3A -1.3(6) . . . .
C7A C6A N1A N2A 6.8(7) . . . .
C5A C6A N1A N2A -174.4(5) . . . .
C6A N1A N2A C9A 178.2(4) . . . .
N1A N2A C9A C14A 0.6(8) . . . .
N1A N2A C9A C10A 173.7(5) . . . .
C14A C9A C10A C11A 0.3(3) . . . .
N2A C9A C10A C11A -173.2(4) . . . .
C9A C10A C11A C12 -0.6(2) . . . .
N3 C12 C11A C10A -178.2(2) . . . .
C13A C12 C11A C10A 46.8(3) 6 . . .
C13A C12 C11A C10A 1.4(4) . . . .
C13B C12 C11A C10A -8.3(7) . . . .
C13B C12 C11A C10A 59.8(4) 6 . . .
C11B C12 C11A C10A 19(2) . . . .
C11B C12 C11A C10A -57.8(4) 6 . . .
C11A C12 C11A C10A -73.9(3) 6 . . .
N3 C12 C13A C14A 177.7(3) . . . .
C13A C12 C13A C14A -78.3(5) 6 . . .
C13B C12 C13A C14A 142(2) . . . .
C13B C12 C13A C14A -88.2(5) 6 . . .
C11B C12 C13A C14A -5.6(6) . . . .
C11B C12 C13A C14A 36.6(5) 6 . . .
C11A C12 C13A C14A 42.0(5) 6 . . .
C11A C12 C13A C14A -1.9(6) . . . .
C10A C9A C14A C13A -0.8(5) . . . .
N2A C9A C14A C13A 172.0(5) . . . .
C12 C13A C14A C9A 1.6(7) . . . .
C6B N1B N2B C9B -179.2(8) . . . .
C1 C2 C3B C4B 88(7) . . . .
C3B C2 C3B C4B -121.8(4) 6 . . .
C3A C2 C3B C4B -5(3) . . . .
C3A C2 C3B C4B -88.9(17) 6 . . .
C1 C2 C3B C8B -96(7) . . . .
C3B C2 C3B C8B 54.9(5) 6 . . .
C3A C2 C3B C8B 172(3) . . . .
C3A C2 C3B C8B 87.9(17) 6 . . .
C8B C3B C4B C5B -0.2(3) . . . .
C2 C3B C4B C5B 176.4(4) . . . .
C3B C4B C5B C6B -0.4(3) . . . .
C4B C5B C6B C7B 0.6(7) . . . .
C4B C5B C6B N1B -178.1(8) . . . .
N2B N1B C6B C5B -5.0(17) . . . .
N2B N1B C6B C7B 176.4(10) . . . .
C5B C6B C7B C8B -0.2(10) . . . .
N1B C6B C7B C8B 178.4(9) . . . .
C6B C7B C8B C3B -0.3(10) . . . .
C4B C3B C8B C7B 0.5(7) . . . .
C2 C3B C8B C7B -176.3(6) . . . .
N1B N2B C9B C10B 0.4(11) . . . .
N1B N2B C9B C14B -169.7(10) . . . .
C14B C9B C10B C11B 0.1(3) . . . .
N2B C9B C10B C11B -169.9(5) . . . .
C9B C10B C11B C12 0.0(3) . . . .
N3 C12 C11B C10B -176.0(3) . . . .
C13A C12 C11B C10B 51.2(4) 6 . . .
C13A C12 C11B C10B 7.8(5) . . . .
C13B C12 C11B C10B 0.0(7) . . . .
C13B C12 C11B C10B 63.6(6) 6 . . .
C11B C12 C11B C10B -64.1(4) 6 . . .
C11A C12 C11B C10B -80.2(4) 6 . . .
C11A C12 C11B C10B -156(2) . . . .
N3 C12 C13B C14B 176.9(6) . . . .
C13A C12 C13B C14B -69.6(6) 6 . . .
C13A C12 C13B C14B -35.6(18) . . . .
C13B C12 C13B C14B -80.4(7) 6 . . .
C11B C12 C13B C14B -0.1(9) . . . .
C11B C12 C13B C14B 39.5(7) 6 . . .
C11A C12 C13B C14B 47.1(7) 6 . . .
C11A C12 C13B C14B 6.0(10) . . . .
C12 C13B C14B C9B 0.1(10) . . . .
C10B C9B C14B C13B -0.1(7) . . . .
N2B C9B C14B C13B 170.2(7) . . . .
C22A C18A C19A C20A -0.6(4) . . . .
C17A C18A C19A C20A 179.7(2) . . . .
C21B N4 C20A N4 -88.9(6) 6 . . 6
C20A N4 C20A N4 180.003(2) 6 . . 6
C21B N4 C20A N4 -52.3(4) . . . 6
C20B N4 C20A N4 -160.3(4) . . . 6
C21A N4 C20A N4 -105.3(3) . . . 6
C20B N4 C20A N4 -68.4(19) 6 . . 6
C21A N4 C20A N4 -48.1(2) 6 . . 6
N4 N4 C20A C19A 102.8(4) 6 . . .
C21B N4 C20A C19A 13.9(8) 6 . . .
C20A N4 C20A C19A -77.2(4) 6 . . .
C21B N4 C20A C19A 50.5(5) . . . .
C20B N4 C20A C19A -57.5(5) . . . .
C21A N4 C20A C19A -2.5(6) . . . .
C20B N4 C20A C19A 34.4(18) 6 . . .
C21A N4 C20A C19A 54.7(4) 6 . . .
C18A C19A C20A N4 20.4(6) . . . 6
C18A C19A C20A N4 1.2(5) . . . .
N4 N4 C21A C22A -69.6(4) 6 . . .
C21B N4 C21A C22A -99.7(15) 6 . . .
C20A N4 C21A C22A 38.4(6) 6 . . .
C21B N4 C21A C22A -77.8(5) . . . .
C20B N4 C21A C22A 37.5(6) . . . .
C20A N4 C21A C22A 3.3(6) . . . .
C20B N4 C21A C22A -4.9(6) 6 . . .
C21A N4 C21A C22A -69.6(4) 6 . . .
C21B N4 C21A N4 -30.0(14) 6 . . 6
C20A N4 C21A N4 108.0(4) 6 . . 6
C21B N4 C21A N4 -8.2(4) . . . 6
C20B N4 C21A N4 107.2(4) . . . 6
C20A N4 C21A N4 72.9(3) . . . 6
C20B N4 C21A N4 64.8(4) 6 . . 6
C21A N4 C21A N4 0.000(2) 6 . . 6
C19A C18A C22A C21A 1.3(5) . . . .
C17A C18A C22A C21A -179.0(3) . . . .
N4 C21A C22A C18A -2.8(6) . . . .
N4 C21A C22A C18A -16.1(6) 6 . . .
C22B C18B C19B C20B 0.4(5) . . . .
C17B C18B C19B C20B -179.3(4) . . . .
N4 N4 C20B C19B 70.0(6) 6 . . .
C21B N4 C20B C19B -35.4(8) 6 . . .
C20A N4 C20B C19B 138(2) 6 . . .
C21B N4 C20B C19B 4.4(8) . . . .
C20A N4 C20B C19B 88.4(7) . . . .
C21A N4 C20B C19B -45.4(6) . . . .
C20B N4 C20B C19B 70.0(6) 6 . . .
C21A N4 C20B C19B 15.0(7) 6 . . .
C21B N4 C20B N4 -105.5(5) 6 . . 6
C20A N4 C20B N4 67.9(19) 6 . . 6
C21B N4 C20B N4 -65.6(4) . . . 6
C20A N4 C20B N4 18.4(3) . . . 6
C21A N4 C20B N4 -115.4(3) . . . 6
C20B N4 C20B N4 0.002(4) 6 . . 6
C21A N4 C20B N4 -55.0(3) 6 . . 6
C18B C19B C20B N4 -3.0(8) . . . .
C18B C19B C20B N4 11.8(7) . . . 6
C21B N4 C21B N4 180.0 6 . . 6
C20A N4 C21B N4 85.4(5) 6 . . 6
C20B N4 C21B N4 97.7(4) . . . 6
C20A N4 C21B N4 53.7(3) . . . 6
C21A N4 C21B N4 171.6(4) . . . 6
C20B N4 C21B N4 57.3(4) 6 . . 6
C21A N4 C21B N4 31.6(15) 6 . . 6
N4 N4 C21B C22B -102.1(8) 6 . . .
C21B N4 C21B C22B 77.9(8) 6 . . .
C20A N4 C21B C22B -16.7(10) 6 . . .
C20B N4 C21B C22B -4.4(9) . . . .
C20A N4 C21B C22B -48.3(8) . . . .
C21A N4 C21B C22B 69.5(7) . . . .
C20B N4 C21B C22B -44.8(8) 6 . . .
C21A N4 C21B C22B -70.5(16) 6 . . .
N4 C21B C22B C18B -19.1(12) 6 . . .
N4 C21B C22B C18B 2.2(11) . . . .
C19B C18B C22B C21B 0.1(7) . . . .
C17B C18B C22B C21B 179.8(5) . . . .
