#------------------------------------------------------------------------------
#$Date: 2019-07-20 06:16:00 +0200 (Sat 20 de Jul de 2019) $
#$Revision: 217191 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/30/2243026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243026
loop_
_publ_author_name
'Vassilyeva, Olga Yu.'
'Buvaylo, Elena A.'
'Kokozay, Vladimir N.'
'Skelton, Brian W.'
'Sobolev, Alexandre N.'
_publ_section_title
;
 Crystal structures of an imidazo[1,5-a]pyridinium-based ligand and
 its (C₁₃H₁₂N₃)₂[CdI₄] hybrid salt
;
_journal_coeditor_code           LH5912
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1209
_journal_page_last               1214
_journal_paper_doi               10.1107/S2056989019009964
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(C13 H12 N3)2 [Cd I4]'
_chemical_formula_moiety         '2(C26 H24 N6 +), Cd I4 2-'
_chemical_formula_sum            'C26 H24 Cd I4 N6'
_chemical_formula_weight         1040.51
_chemical_name_systematic
;Bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium]
tetraiodocadmate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.9220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2718(2)
_cell_length_b                   16.65300(10)
_cell_length_c                   22.4402(2)
_cell_measurement_reflns_used    65440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.233
_cell_measurement_theta_min      2.25
_cell_volume                     6105.62(10)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            207318
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.646
_diffrn_reflns_theta_min         2.275
_exptl_absorpt_coefficient_mu    4.787
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2016)
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.245
_refine_diff_density_max         2.657
_refine_diff_density_min         -2.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         31421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                23740
_reflns_number_total             31421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5912sup1.cif
_cod_data_source_block           I
_cod_database_code               2243026
_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.
;
_shelx_estimated_absorpt_t_min   0.220
_shelx_estimated_absorpt_t_max   0.387
loop_
_space_group_symop_operation_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_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_occupancy
Cd Cd1 0.37091(2) 0.23322(2) 0.02990(2) 0.01602(4) Uani d 1
I I11 0.27236(2) 0.11998(2) 0.06096(2) 0.02197(4) Uani d 1
I I12 0.29968(2) 0.38160(2) -0.01581(2) 0.01727(3) Uani d 1
I I13 0.50281(2) 0.25114(2) 0.14100(2) 0.02218(4) Uani d 1
I I14 0.40935(2) 0.17338(2) -0.07161(2) 0.02338(4) Uani d 1
Cd Cd2 0.64769(2) 0.76930(2) 0.47496(2) 0.01661(4) Uani d 1
I I21 0.74129(2) 0.87369(2) 0.43129(2) 0.02373(4) Uani d 1
I I22 0.72313(2) 0.62525(2) 0.52637(2) 0.01842(4) Uani d 1
I I23 0.50554(2) 0.73423(2) 0.37519(2) 0.02152(4) Uani d 1
I I24 0.61626(2) 0.84767(2) 0.57291(2) 0.02040(4) Uani d 1
C C11 0.19207(18) 0.32624(17) 0.10784(13) 0.0184(5) Uani d 1
H H11 0.2047 0.2987 0.0751 0.022 Uiso calc 1
N N12 0.13723(15) 0.38690(14) 0.10047(11) 0.0158(4) Uani d 1
C C12 0.0920(2) 0.4207(2) 0.03863(14) 0.0230(6) Uani d 1
H H12A 0.0809 0.4777 0.0433 0.034 Uiso calc 1
H H12B 0.0401 0.3919 0.0208 0.034 Uiso calc 1
H H12C 0.1247 0.4152 0.0104 0.034 Uiso calc 1
C C13 0.13355(17) 0.41169(16) 0.15683(13) 0.0156(4) Uani d 1
N N13A 0.18897(15) 0.36683(14) 0.20083(11) 0.0164(4) Uani d 1
C C14 0.2109(2) 0.36855(18) 0.26667(13) 0.0199(5) Uani d 1
H H14 0.1853 0.4051 0.2869 0.024 Uiso calc 1
C C15 0.2689(2) 0.31740(19) 0.30068(14) 0.0220(5) Uani d 1
H H15 0.2838 0.3180 0.3453 0.026 Uiso calc 1
C C16 0.3086(2) 0.2622(2) 0.27127(15) 0.0245(6) Uani d 1
H H16 0.3498 0.2273 0.2964 0.029 Uiso calc 1
C C17 0.2875(2) 0.25948(19) 0.20740(14) 0.0209(5) Uani d 1
H H17 0.3138 0.2230 0.1876 0.025 Uiso calc 1
C C17A 0.22563(18) 0.31209(16) 0.17076(13) 0.0160(4) Uani d 1
C C131 0.07949(18) 0.47317(17) 0.16853(14) 0.0179(5) Uani d 1
N N132 0.11393(17) 0.51982(15) 0.21937(12) 0.0196(4) Uani d 1
C C133 0.0665(2) 0.57605(19) 0.23213(16) 0.0242(6) Uani d 1
H H133 0.0893 0.6085 0.2684 0.029 Uiso calc 1
C C134 -0.0138(2) 0.58999(19) 0.19568(17) 0.0256(6) Uani d 1
H H134 -0.0443 0.6324 0.2057 0.031 Uiso calc 1
C C135 -0.0492(2) 0.54062(19) 0.14400(16) 0.0249(6) Uani d 1
H H135 -0.1045 0.5481 0.1184 0.030 Uiso calc 1
C C136 -0.00187(18) 0.47978(18) 0.13040(15) 0.0195(5) Uani d 1
H H136 -0.0245 0.4440 0.0962 0.023 Uiso calc 1
C C21 0.34085(19) 0.55077(18) 0.31285(14) 0.0202(5) Uani d 1
H H21 0.3088 0.5934 0.3207 0.024 Uiso calc 1
N N22 0.39912(16) 0.50795(15) 0.35691(11) 0.0183(4) Uani d 1
C C22 0.4268(2) 0.5301(2) 0.42410(14) 0.0245(6) Uani d 1
H H22A 0.4855 0.5193 0.4425 0.037 Uiso calc 1
H H22B 0.3967 0.4984 0.4462 0.037 Uiso calc 1
H H22C 0.4165 0.5874 0.4283 0.037 Uiso calc 1
C C23 0.43209(17) 0.45102(16) 0.32954(13) 0.0167(5) Uani d 1
N N23A 0.39559(15) 0.45990(14) 0.26613(11) 0.0166(4) Uani d 1
C C24 0.40995(19) 0.41887(18) 0.21672(14) 0.0201(5) Uani d 1
H H24 0.4498 0.3774 0.2246 0.024 Uiso calc 1
C C25 0.3656(2) 0.4397(2) 0.15704(14) 0.0236(6) Uani d 1
H H25 0.3755 0.4127 0.1229 0.028 Uiso calc 1
C C26 0.3049(2) 0.5005(2) 0.14408(15) 0.0235(6) Uani d 1
H H26 0.2746 0.5134 0.1017 0.028 Uiso calc 1
C C27 0.29006(19) 0.54049(19) 0.19192(14) 0.0207(5) Uani d 1
H H27 0.2491 0.5809 0.1836 0.025 Uiso calc 1
C C27A 0.33702(17) 0.52055(18) 0.25455(14) 0.0182(5) Uani d 1
C C231 0.49081(18) 0.38885(17) 0.36104(14) 0.0190(5) Uani d 1
N N232 0.53859(17) 0.36191(16) 0.32836(14) 0.0231(5) Uani d 1
C C233 0.5925(2) 0.3044(2) 0.35546(19) 0.0286(7) Uani d 1
H H233 0.6259 0.2838 0.3327 0.034 Uiso calc 1
C C234 0.6028(2) 0.2729(2) 0.4147(2) 0.0324(8) Uani d 1
H H234 0.6437 0.2337 0.4326 0.039 Uiso calc 1
C C235 0.5522(2) 0.2998(2) 0.44706(17) 0.0302(7) Uani d 1
H H235 0.5571 0.2789 0.4875 0.036 Uiso calc 1
C C236 0.4941(2) 0.35806(19) 0.41939(15) 0.0232(6) Uani d 1
H H236 0.4572 0.3765 0.4400 0.028 Uiso calc 1
C C31 0.65090(19) 0.43165(19) 0.19254(14) 0.0203(5) Uani d 1
H H31 0.6798 0.3900 0.1799 0.024 Uiso calc 1
N N32 0.59055(17) 0.47812(16) 0.15388(12) 0.0204(5) Uani d 1
C C32 0.5572(2) 0.4634(2) 0.08537(14) 0.0274(6) Uani d 1
H H32A 0.5649 0.4068 0.0767 0.041 Uiso calc 1
H H32B 0.5858 0.4974 0.0636 0.041 Uiso calc 1
H H32C 0.4986 0.4763 0.0703 0.041 Uiso calc 1
C C34 0.6009(2) 0.55503(19) 0.30350(15) 0.0232(6) Uani d 1
H H34 0.5628 0.5971 0.3008 0.028 Uiso calc 1
N N33A 0.60665(15) 0.51811(15) 0.24932(12) 0.0176(4) Uani d 1
C C33 0.56372(18) 0.53278(17) 0.18755(14) 0.0187(5) Uani d 1
C C35 0.6512(2) 0.5294(2) 0.36002(15) 0.0269(6) Uani d 1
H H35 0.6474 0.5536 0.3973 0.032 Uiso calc 1
C C36 0.7097(2) 0.4673(2) 0.36529(15) 0.0268(6) Uani d 1
H H36 0.7447 0.4511 0.4056 0.032 Uiso calc 1
C C37 0.71557(19) 0.4317(2) 0.31319(14) 0.0228(6) Uani d 1
H H37 0.7548 0.3906 0.3163 0.027 Uiso calc 1
C C37A 0.66222(18) 0.45634(18) 0.25344(14) 0.0185(5) Uani d 1
C C331 0.50283(19) 0.59623(18) 0.16398(16) 0.0238(6) Uani d 1
N N332 0.46510(18) 0.62050(16) 0.20472(16) 0.0284(6) Uani d 1
C C333 0.4092(2) 0.6785(2) 0.1857(2) 0.0381(9) Uani d 1
H H333 0.3830 0.6968 0.2144 0.046 Uiso calc 1
C C334 0.3872(3) 0.7132(2) 0.1272(3) 0.0465(12) Uani d 1
H H334 0.3454 0.7528 0.1152 0.056 Uiso calc 1
C C335 0.4270(3) 0.6896(2) 0.0863(2) 0.0445(11) Uani d 1
H H335 0.4136 0.7131 0.0456 0.053 Uiso calc 1
C C336 0.4875(3) 0.6304(2) 0.10500(19) 0.0347(8) Uani d 1
H H336 0.5173 0.6142 0.0781 0.042 Uiso calc 1
C C41 0.80926(18) 0.65616(16) 0.38757(13) 0.0167(4) Uani d 1
H H41 0.7995 0.6836 0.4216 0.020 Uiso calc 1
N N42 0.86433(15) 0.59627(14) 0.39249(10) 0.0154(4) Uani d 1
C C42 0.9130(2) 0.5618(2) 0.45322(14) 0.0236(6) Uani d 1
H H42A 0.9235 0.5049 0.4476 0.035 Uiso calc 1
H H42B 0.8829 0.5669 0.4833 0.035 Uiso calc 1
H H42C 0.9652 0.5905 0.4693 0.035 Uiso calc 1
C C43 0.86380(17) 0.57178(16) 0.33500(12) 0.0153(4) Uani d 1
N N43A 0.80540(15) 0.61581(14) 0.29262(11) 0.0154(4) Uani d 1
C C44 0.77946(19) 0.61436(18) 0.22676(13) 0.0190(5) Uani d 1
H H44 0.8040 0.5788 0.2050 0.023 Uiso calc 1
C C45 0.7187(2) 0.6647(2) 0.19465(14) 0.0226(6) Uani d 1
H H45 0.7008 0.6644 0.1499 0.027 Uiso calc 1
C C46 0.6809(2) 0.7183(2) 0.22663(15) 0.0244(6) Uani d 1
H H46 0.6374 0.7520 0.2030 0.029 Uiso calc 1
C C47A 0.77035(18) 0.66993(17) 0.32480(13) 0.0168(5) Uani d 1
C C47 0.7067(2) 0.72139(19) 0.29039(14) 0.0220(5) Uani d 1
H H47 0.6823 0.7577 0.3116 0.026 Uiso calc 1
C C431 0.91603(17) 0.51078(16) 0.32062(13) 0.0162(4) Uani d 1
N N432 0.87936(16) 0.46557(15) 0.26967(12) 0.0182(4) Uani d 1
C C433 0.9247(2) 0.40867(18) 0.25464(15) 0.0219(5) Uani d 1
H H433 0.9001 0.3769 0.2182 0.026 Uiso calc 1
C C434 1.0058(2) 0.39372(19) 0.28947(16) 0.0242(6) Uani d 1
H H434 1.0350 0.3512 0.2783 0.029 Uiso calc 1
C C435 1.0435(2) 0.4425(2) 0.34129(16) 0.0243(6) Uani d 1
H H435 1.0991 0.4341 0.3658 0.029 Uiso calc 1
C C436 0.99816(18) 0.50336(18) 0.35640(14) 0.0196(5) Uani d 1
H H436 1.0226 0.5390 0.3903 0.024 Uiso calc 1
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'
Cd Cd -0.8075 1.2024 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1707
0 1 -3 0.2006
-1 1 0 0.1305
1 -1 0 0.1149
-1 -1 0 0.1574
0 -1 -2 0.2036
-1 0 1 0.1200
1 0 -2 0.1814
1 0 -1 0.1263
2 1 0 0.1373
1 1 0 0.1152
0 1 2 0.2053
0 -1 2 0.2078
0 1 0 0.1563
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
I14 Cd1 I11 107.058(9) y
I14 Cd1 I13 115.503(10) y
I11 Cd1 I13 103.726(9) y
I14 Cd1 I12 102.186(8) y
I11 Cd1 I12 117.300(9) y
I13 Cd1 I12 111.499(9) y
I24 Cd2 I21 105.915(9) y
I24 Cd2 I22 105.260(8) y
I21 Cd2 I22 116.026(10) y
I24 Cd2 I23 112.854(9) y
I21 Cd2 I23 108.090(9) y
I22 Cd2 I23 108.791(9) y
N12 C11 C17A 107.5(2) ?
N12 C11 H11 126.3 ?
C17A C11 H11 126.3 ?
C13 N12 C11 110.9(2) ?
C13 N12 C12 126.6(2) ?
C11 N12 C12 122.5(2) ?
N12 C12 H12A 109.5 ?
N12 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
N12 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
N12 C13 N13A 106.1(2) ?
N12 C13 C131 127.4(3) ?
N13A C13 C131 126.5(2) ?
C13 N13A C17A 109.3(2) ?
C13 N13A C14 129.9(2) ?
C17A N13A C14 120.7(2) ?
C15 C14 N13A 118.7(3) ?
C15 C14 H14 120.6 ?
N13A C14 H14 120.6 ?
C14 C15 C16 121.7(3) ?
C14 C15 H15 119.2 ?
C16 C15 H15 119.2 ?
C17 C16 C15 120.2(3) ?
C17 C16 H16 119.9 ?
C15 C16 H16 119.9 ?
C16 C17 C17A 118.9(3) ?
C16 C17 H17 120.5 ?
C17A C17 H17 120.5 ?
C11 C17A N13A 106.2(2) ?
C11 C17A C17 134.0(3) ?
N13A C17A C17 119.7(2) ?
N132 C131 C136 123.7(3) ?
N132 C131 C13 115.0(3) ?
C136 C131 C13 121.3(3) ?
C133 N132 C131 116.9(3) ?
N132 C133 C134 124.0(3) ?
N132 C133 H133 118.0 ?
C134 C133 H133 118.0 ?
C133 C134 C135 118.6(3) ?
C133 C134 H134 120.7 ?
C135 C134 H134 120.7 ?
C134 C135 C136 118.8(3) ?
C134 C135 H135 120.6 ?
C136 C135 H135 120.6 ?
C131 C136 C135 118.0(3) ?
C131 C136 H136 121.0 ?
C135 C136 H136 121.0 ?
N22 C21 C27A 107.1(2) ?
N22 C21 H21 126.5 ?
C27A C21 H21 126.5 ?
C23 N22 C21 111.0(2) ?
C23 N22 C22 126.6(3) ?
C21 N22 C22 122.0(3) ?
N22 C22 H22A 109.5 ?
N22 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
N22 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
N22 C23 N23A 106.1(2) ?
N22 C23 C231 127.3(3) ?
N23A C23 C231 126.5(2) ?
C23 N23A C24 129.5(3) ?
C23 N23A C27A 109.6(2) ?
C24 N23A C27A 120.9(3) ?
C25 C24 N23A 118.2(3) ?
C25 C24 H24 120.9 ?
N23A C24 H24 120.9 ?
C24 C25 C26 121.9(3) ?
C24 C25 H25 119.1 ?
C26 C25 H25 119.1 ?
C27 C26 C25 120.4(3) ?
C27 C26 H26 119.8 ?
C25 C26 H26 119.8 ?
C26 C27 C27A 118.4(3) ?
C26 C27 H27 120.8 ?
C27A C27 H27 120.8 ?
C21 C27A N23A 106.2(2) ?
C21 C27A C27 133.6(3) ?
N23A C27A C27 120.2(3) ?
N232 C231 C236 123.0(3) ?
N232 C231 C23 115.1(3) ?
C236 C231 C23 121.8(3) ?
C233 N232 C231 116.8(3) ?
N232 C233 C234 124.1(3) ?
N232 C233 H233 118.0 ?
C234 C233 H233 118.0 ?
C235 C234 C233 118.4(3) ?
C235 C234 H234 120.8 ?
C233 C234 H234 120.8 ?
C234 C235 C236 118.8(3) ?
C234 C235 H235 120.6 ?
C236 C235 H235 120.6 ?
C235 C236 C231 118.7(3) ?
C235 C236 H236 120.6 ?
C231 C236 H236 120.6 ?
N32 C31 C37A 107.2(3) ?
N32 C31 H31 126.4 ?
C37A C31 H31 126.4 ?
C33 N32 C31 110.8(3) ?
C33 N32 C32 127.0(3) ?
C31 N32 C32 122.0(3) ?
N32 C32 H32A 109.5 ?
N32 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
N32 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C35 C34 N33A 118.2(3) ?
C35 C34 H34 120.9 ?
N33A C34 H34 120.9 ?
C33 N33A C37A 109.6(2) ?
C33 N33A C34 129.6(3) ?
C37A N33A C34 120.7(3) ?
N32 C33 N33A 105.9(3) ?
N32 C33 C331 128.2(3) ?
N33A C33 C331 125.9(3) ?
C34 C35 C36 122.0(3) ?
C34 C35 H35 119.0 ?
C36 C35 H35 119.0 ?
C37 C36 C35 120.0(3) ?
C37 C36 H36 120.0 ?
C35 C36 H36 120.0 ?
C36 C37 C37A 119.0(3) ?
C36 C37 H37 120.5 ?
C37A C37 H37 120.5 ?
C31 C37A N33A 106.4(3) ?
C31 C37A C37 133.6(3) ?
N33A C37A C37 120.0(3) ?
N332 C331 C336 122.8(3) ?
N332 C331 C33 114.9(3) ?
C336 C331 C33 122.3(3) ?
C333 N332 C331 117.4(4) ?
N332 C333 C334 124.0(4) ?
N332 C333 H333 118.0 ?
C334 C333 H333 118.0 ?
C333 C334 C335 118.5(4) ?
C333 C334 H334 120.8 ?
C335 C334 H334 120.8 ?
C334 C335 C336 119.3(4) ?
C334 C335 H335 120.3 ?
C336 C335 H335 120.3 ?
C331 C336 C335 118.0(4) ?
C331 C336 H336 121.0 ?
C335 C336 H336 121.0 ?
N42 C41 C47A 107.7(2) ?
N42 C41 H41 126.1 ?
C47A C41 H41 126.1 ?
C43 N42 C41 110.9(2) ?
C43 N42 C42 126.4(2) ?
C41 N42 C42 122.6(2) ?
N42 C42 H42A 109.5 ?
N42 C42 H42B 109.5 ?
H42A C42 H42B 109.5 ?
N42 C42 H42C 109.5 ?
H42A C42 H42C 109.5 ?
H42B C42 H42C 109.5 ?
N42 C43 N43A 106.3(2) ?
N42 C43 C431 127.4(3) ?
N43A C43 C431 126.4(2) ?
C43 N43A C44 130.0(2) ?
C43 N43A C47A 109.4(2) ?
C44 N43A C47A 120.6(2) ?
C45 C44 N43A 118.6(3) ?
C45 C44 H44 120.7 ?
N43A C44 H44 120.7 ?
C44 C45 C46 121.4(3) ?
C44 C45 H45 119.3 ?
C46 C45 H45 119.3 ?
C47 C46 C45 120.4(3) ?
C47 C46 H46 119.8 ?
C45 C46 H46 119.8 ?
C41 C47A N43A 105.7(2) ?
C41 C47A C47 134.5(3) ?
N43A C47A C47 119.7(2) ?
C46 C47 C47A 119.1(3) ?
C46 C47 H47 120.4 ?
C47A C47 H47 120.4 ?
N432 C431 C436 123.5(3) ?
N432 C431 C43 115.0(2) ?
C436 C431 C43 121.4(3) ?
C433 N432 C431 117.2(3) ?
N432 C433 C434 123.4(3) ?
N432 C433 H433 118.3 ?
C434 C433 H433 118.3 ?
C433 C434 C435 118.6(3) ?
C433 C434 H434 120.7 ?
C435 C434 H434 120.7 ?
C436 C435 C434 118.8(3) ?
C436 C435 H435 120.6 ?
C434 C435 H435 120.6 ?
C435 C436 C431 118.3(3) ?
C435 C436 H436 120.8 ?
C431 C436 H436 120.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 I14 2.7573(3) y
Cd1 I11 2.7764(3) y
Cd1 I13 2.7949(3) y
Cd1 I12 2.8023(3) y
Cd2 I24 2.7575(3) y
Cd2 I21 2.7610(3) y
Cd2 I22 2.7943(3) y
Cd2 I23 2.7958(3) y
C11 N12 1.358(4) ?
C11 C17A 1.362(4) ?
C11 H11 0.9500 ?
N12 C13 1.351(3) ?
N12 C12 1.466(4) ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 N13A 1.355(4) ?
C13 C131 1.466(4) ?
N13A C17A 1.401(4) ?
N13A C14 1.402(4) ?
C14 C15 1.348(4) ?
C14 H14 0.9500 ?
C15 C16 1.430(4) ?
C15 H15 0.9500 ?
C16 C17 1.360(4) ?
C16 H16 0.9500 ?
C17 C17A 1.420(4) ?
C17 H17 0.9500 ?
C131 N132 1.349(4) ?
C131 C136 1.393(4) ?
N132 C133 1.335(4) ?
C133 C134 1.383(5) ?
C133 H133 0.9500 ?
C134 C135 1.391(5) ?
C134 H134 0.9500 ?
C135 C136 1.396(4) ?
C135 H135 0.9500 ?
C136 H136 0.9500 ?
C21 N22 1.362(4) ?
C21 C27A 1.383(4) ?
C21 H21 0.9500 ?
N22 C23 1.352(4) ?
N22 C22 1.473(4) ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C22 H22C 0.9800 ?
C23 N23A 1.365(4) ?
C23 C231 1.461(4) ?
N23A C24 1.392(4) ?
N23A C27A 1.393(4) ?
C24 C25 1.354(4) ?
C24 H24 0.9500 ?
C25 C26 1.419(5) ?
C25 H25 0.9500 ?
C26 C27 1.357(5) ?
C26 H26 0.9500 ?
C27 C27A 1.416(4) ?
C27 H27 0.9500 ?
C231 N232 1.346(4) ?
C231 C236 1.390(4) ?
N232 C233 1.338(4) ?
C233 C234 1.386(6) ?
C233 H233 0.9500 ?
C234 C235 1.379(6) ?
C234 H234 0.9500 ?
C235 C236 1.390(5) ?
C235 H235 0.9500 ?
C236 H236 0.9500 ?
C31 N32 1.361(4) ?
C31 C37A 1.379(4) ?
C31 H31 0.9500 ?
N32 C33 1.357(4) ?
N32 C32 1.477(4) ?
C32 H32A 0.9800 ?
C32 H32B 0.9800 ?
C32 H32C 0.9800 ?
C34 C35 1.353(5) ?
C34 N33A 1.394(4) ?
C34 H34 0.9500 ?
N33A C33 1.365(4) ?
N33A C37A 1.389(4) ?
C33 C331 1.463(4) ?
C35 C36 1.424(5) ?
C35 H35 0.9500 ?
C36 C37 1.344(5) ?
C36 H36 0.9500 ?
C37 C37A 1.419(4) ?
C37 H37 0.9500 ?
C331 N332 1.345(5) ?
C331 C336 1.386(5) ?
N332 C333 1.334(5) ?
C333 C334 1.371(7) ?
C333 H333 0.9500 ?
C334 C335 1.371(8) ?
C334 H334 0.9500 ?
C335 C336 1.397(6) ?
C335 H335 0.9500 ?
C336 H336 0.9500 ?
C41 N42 1.358(4) ?
C41 C47A 1.369(4) ?
C41 H41 0.9500 ?
N42 C43 1.350(3) ?
N42 C42 1.466(4) ?
C42 H42A 0.9800 ?
C42 H42B 0.9800 ?
C42 H42C 0.9800 ?
C43 N43A 1.355(4) ?
C43 C431 1.462(4) ?
N43A C44 1.399(4) ?
N43A C47A 1.409(4) ?
C44 C45 1.354(4) ?
C44 H44 0.9500 ?
C45 C46 1.429(4) ?
C45 H45 0.9500 ?
C46 C47 1.354(4) ?
C46 H46 0.9500 ?
C47A C47 1.410(4) ?
C47 H47 0.9500 ?
C431 N432 1.344(4) ?
C431 C436 1.391(4) ?
N432 C433 1.340(4) ?
C433 C434 1.387(5) ?
C433 H433 0.9500 ?
C434 C435 1.394(5) ?
C434 H434 0.9500 ?
C435 C436 1.389(4) ?
C435 H435 0.9500 ?
C436 H436 0.9500 ?
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
C11 H11 I11 . 0.95 3.25 3.972(3) 134.2
C11 H11 I12 . 0.95 3.31 3.918(3) 124.1
C12 H12A I24 4_575 0.98 3.00 3.929(3) 158.2
C12 H12B I24 2_545 0.98 2.93 3.853(3) 157.5
C12 H12C I12 . 0.98 3.31 4.198(3) 151.9
C14 H14 N132 . 0.95 2.50 3.020(4) 114.4
C15 H15 I22 3_666 0.95 3.07 3.956(3) 155.9
C17 H17 I11 . 0.95 3.20 3.963(3) 139.1
C22 H22B I22 3_666 0.98 3.12 4.062(4) 161.7
C24 H24 I13 . 0.95 3.15 3.877(3) 135.0
C24 H24 N232 . 0.95 2.35 2.916(4) 117.7
C25 H25 I12 . 0.95 3.00 3.796(3) 141.8
C27 H27 I24 4_575 0.95 3.03 3.796(3) 139.3
C234 H234 I12 4_666 0.95 3.20 4.144(3) 170.9
C31 H31 I21 2_645 0.95 3.22 3.934(3) 133.5
C32 H32A I13 . 0.98 3.31 3.962(4) 125.7
C32 H32B I12 3_665 0.98 3.24 4.209(3) 170.1
C34 H34 I23 . 0.95 3.17 3.991(3) 145.7
C34 H34 N332 . 0.95 2.30 2.870(5) 117.9
C35 H35 I22 . 0.95 3.01 3.875(3) 151.9
C37 H37 I14 4_666 0.95 3.20 3.916(3) 133.7
C334 H334 I22 4_575 0.95 3.14 4.028(4) 157.3
C41 H41 I22 . 0.95 3.20 3.897(3) 131.9
C42 H42A I14 4_666 0.98 3.00 3.953(3) 164.9
C42 H42C I14 2_655 0.98 2.94 3.826(3) 150.9
C44 H44 N432 . 0.95 2.48 2.994(4) 114.3
C45 H45 I12 3_665 0.95 3.10 3.997(3) 157.5
C47 H47 I21 . 0.95 3.19 3.945(3) 137.3
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
C17A C11 N12 C13 -0.8(3)
C17A C11 N12 C12 177.1(3)
C11 N12 C13 N13A 1.5(3)
C12 N12 C13 N13A -176.3(3)
C11 N12 C13 C131 -177.1(3)
C12 N12 C13 C131 5.1(5)
N12 C13 N13A C17A -1.6(3)
C131 C13 N13A C17A 177.1(3)
N12 C13 N13A C14 179.0(3)
C131 C13 N13A C14 -2.3(5)
C13 N13A C14 C15 -179.7(3)
C17A N13A C14 C15 1.1(4)
N13A C14 C15 C16 0.4(5)
C14 C15 C16 C17 -0.9(5)
C15 C16 C17 C17A -0.1(5)
N12 C11 C17A N13A -0.2(3)
N12 C11 C17A C17 -177.1(3)
C13 N13A C17A C11 1.2(3)
C14 N13A C17A C11 -179.4(3)
C13 N13A C17A C17 178.6(3)
C14 N13A C17A C17 -2.0(4)
C16 C17 C17A C11 178.0(3)
C16 C17 C17A N13A 1.5(5)
N12 C13 C131 N132 -142.3(3)
N13A C13 C131 N132 39.3(4)
N12 C13 C131 C136 39.7(4)
N13A C13 C131 C136 -138.7(3)
C136 C131 N132 C133 -1.3(4)
C13 C131 N132 C133 -179.3(3)
C131 N132 C133 C134 -1.7(4)
N132 C133 C134 C135 2.9(5)
C133 C134 C135 C136 -1.0(4)
N132 C131 C136 C135 3.1(4)
C13 C131 C136 C135 -179.1(3)
C134 C135 C136 C131 -1.8(4)
C27A C21 N22 C23 -0.8(3)
C27A C21 N22 C22 172.5(3)
C21 N22 C23 N23A 2.1(3)
C22 N22 C23 N23A -170.8(3)
C21 N22 C23 C231 -174.1(3)
C22 N22 C23 C231 13.0(5)
N22 C23 N23A C24 176.9(3)
C231 C23 N23A C24 -6.8(5)
N22 C23 N23A C27A -2.7(3)
C231 C23 N23A C27A 173.6(3)
C23 N23A C24 C25 -179.3(3)
C27A N23A C24 C25 0.2(4)
N23A C24 C25 C26 -1.0(5)
C24 C25 C26 C27 0.6(5)
C25 C26 C27 C27A 0.7(5)
N22 C21 C27A N23A -0.9(3)
N22 C21 C27A C27 -179.0(3)
C23 N23A C27A C21 2.2(3)
C24 N23A C27A C21 -177.4(3)
C23 N23A C27A C27 -179.3(3)
C24 N23A C27A C27 1.0(4)
C26 C27 C27A C21 176.4(3)
C26 C27 C27A N23A -1.5(4)
N22 C23 C231 N232 -153.9(3)
N23A C23 C231 N232 30.6(4)
N22 C23 C231 C236 28.6(5)
N23A C23 C231 C236 -146.9(3)
C236 C231 N232 C233 -1.9(5)
C23 C231 N232 C233 -179.3(3)
C231 N232 C233 C234 -1.4(5)
N232 C233 C234 C235 2.8(6)
C233 C234 C235 C236 -0.9(5)
C234 C235 C236 C231 -2.1(5)
N232 C231 C236 C235 3.6(5)
C23 C231 C236 C235 -179.1(3)
C37A C31 N32 C33 1.1(3)
C37A C31 N32 C32 -174.4(3)
C35 C34 N33A C33 -179.8(3)
C35 C34 N33A C37A 0.4(4)
C31 N32 C33 N33A -2.1(3)
C32 N32 C33 N33A 173.1(3)
C31 N32 C33 C331 176.6(3)
C32 N32 C33 C331 -8.1(5)
C37A N33A C33 N32 2.3(3)
C34 N33A C33 N32 -177.6(3)
C37A N33A C33 C331 -176.5(3)
C34 N33A C33 C331 3.6(5)
N33A C34 C35 C36 0.9(5)
C34 C35 C36 C37 -0.8(5)
C35 C36 C37 C37A -0.6(5)
N32 C31 C37A N33A 0.3(3)
N32 C31 C37A C37 -179.7(3)
C33 N33A C37A C31 -1.6(3)
C34 N33A C37A C31 178.2(3)
C33 N33A C37A C37 178.4(3)
C34 N33A C37A C37 -1.8(4)
C36 C37 C37A C31 -178.1(3)
C36 C37 C37A N33A 1.9(4)
N32 C33 C331 N332 155.3(3)
N33A C33 C331 N332 -26.2(4)
N32 C33 C331 C336 -26.9(5)
N33A C33 C331 C336 151.7(3)
C336 C331 N332 C333 1.9(5)
C33 C331 N332 C333 179.8(3)
C331 N332 C333 C334 1.3(5)
N332 C333 C334 C335 -2.7(6)
C333 C334 C335 C336 0.9(6)
N332 C331 C336 C335 -3.6(5)
C33 C331 C336 C335 178.8(3)
C334 C335 C336 C331 2.0(6)
C47A C41 N42 C43 1.3(3)
C47A C41 N42 C42 -175.5(3)
C41 N42 C43 N43A -1.6(3)
C42 N42 C43 N43A 175.0(3)
C41 N42 C43 C431 177.7(3)
C42 N42 C43 C431 -5.6(5)
N42 C43 N43A C44 -179.7(3)
C431 C43 N43A C44 1.0(5)
N42 C43 N43A C47A 1.3(3)
C431 C43 N43A C47A -178.1(3)
C43 N43A C44 C45 179.6(3)
C47A N43A C44 C45 -1.5(4)
N43A C44 C45 C46 -0.3(5)
C44 C45 C46 C47 1.7(5)
N42 C41 C47A N43A -0.5(3)
N42 C41 C47A C47 177.5(3)
C43 N43A C47A C41 -0.5(3)
C44 N43A C47A C41 -179.6(3)
C43 N43A C47A C47 -178.9(3)
C44 N43A C47A C47 2.0(4)
C45 C46 C47 C47A -1.2(5)
C41 C47A C47 C46 -178.4(3)
N43A C47A C47 C46 -0.6(5)
N42 C43 C431 N432 143.8(3)
N43A C43 C431 N432 -37.0(4)
N42 C43 C431 C436 -38.5(4)
N43A C43 C431 C436 140.7(3)
C436 C431 N432 C433 2.4(4)
C43 C431 N432 C433 -179.9(2)
C431 N432 C433 C434 1.3(4)
N432 C433 C434 C435 -2.9(5)
C433 C434 C435 C436 0.7(4)
C434 C435 C436 C431 2.7(4)
N432 C431 C436 C435 -4.5(4)
C43 C431 C436 C435 178.0(3)

_cod_database_fobs_code 2243026
