# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_100K
_database_code_depnum_ccdc_archive 'CCDC 2070978'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta'
;Opole University
Poland
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H20 Cd2 I6 N2'
_chemical_formula_sum            'C8 H20 Cd2 I6 N2'
_chemical_formula_weight         1130.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.6862(3)
_cell_length_b                   11.7895(4)
_cell_length_c                   17.2048(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.918(3)
_cell_angle_gamma                90
_cell_volume                     2364.84(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    5449
_cell_measurement_theta_min      3.333
_cell_measurement_theta_max      27.994

_exptl_crystal_description       irregular
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.175
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    9.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.42965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System, Saphire2'
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12855
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5449
_reflns_number_gt                5421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_fraction_full    0.949

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+23.3407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.15(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5449
_refine_ls_number_parameters     163
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.71862(7) 0.38255(7) 0.58400(5) 0.01999(17) Uani 1 1 d . . . . .
Cd2 Cd 0.42402(7) 0.17754(7) 0.63142(5) 0.02041(17) Uani 1 1 d . . . . .
I1 I 0.89039(6) 0.45691(6) 0.69725(4) 0.02121(16) Uani 1 1 d . . . . .
I2 I 0.54651(6) 0.54042(7) 0.58143(5) 0.02276(16) Uani 1 1 d . . . . .
I3 I 0.79980(6) 0.30472(7) 0.44834(4) 0.02196(16) Uani 1 1 d . . . . .
I4 I 0.66284(6) 0.18255(6) 0.66522(5) 0.02238(16) Uani 1 1 d . . . . .
I5 I 0.30441(7) 0.32339(6) 0.71732(5) 0.02460(17) Uani 1 1 d . . . . .
I6 I 0.37974(7) 0.17019(6) 0.47320(5) 0.02233(16) Uani 1 1 d . . . . .
N1 N 0.1028(9) 0.3021(9) 0.4690(6) 0.023(2) Uani 1 1 d . . . . .
H1A H 0.1615 0.2465 0.4839 0.028 Uiso 1 1 calc R U . . .
H1B H 0.0286 0.2703 0.4786 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1231(12) 0.4095(13) 0.5152(8) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.1695 0.3953 0.5631 0.035 Uiso 1 1 calc R U . . .
H2B H 0.0513 0.4442 0.5275 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1862(13) 0.4826(13) 0.4602(9) 0.036(3) Uani 1 1 d . . . . .
H3A H 0.2668 0.4624 0.4616 0.043 Uiso 1 1 calc R U . . .
H3B H 0.1794 0.5623 0.4730 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1267(15) 0.4568(13) 0.3812(9) 0.037(3) Uani 1 1 d . . . . .
H4A H 0.0548 0.4977 0.3737 0.045 Uiso 1 1 calc R U . . .
H4B H 0.1751 0.4763 0.3396 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1070(12) 0.3323(13) 0.3844(8) 0.029(3) Uani 1 1 d . . . . .
H5A H 0.1688 0.2919 0.3616 0.034 Uiso 1 1 calc R U . . .
H5B H 0.0353 0.3126 0.3558 0.034 Uiso 1 1 calc R U . . .
N6 N 0.6319(9) 0.4042(8) 0.2806(6) 0.0213(18) Uani 1 1 d . . . . .
H6A H 0.7018 0.3746 0.3067 0.026 Uiso 1 1 calc R U . . .
H6B H 0.6459 0.4202 0.2268 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5939(11) 0.5116(11) 0.3213(8) 0.027(3) Uani 1 1 d . . . . .
H7A H 0.6522 0.5368 0.3602 0.033 Uiso 1 1 calc R U . . .
H7B H 0.5779 0.5723 0.2840 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4853(12) 0.4753(13) 0.3589(8) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.5035 0.4418 0.4097 0.038 Uiso 1 1 calc R U . . .
H8B H 0.4342 0.5392 0.3644 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4321(11) 0.3885(12) 0.3022(8) 0.026(2) Uani 1 1 d . . . . .
H9A H 0.3747 0.3432 0.3260 0.031 Uiso 1 1 calc R U . . .
H9B H 0.3977 0.4245 0.2556 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5342(11) 0.3189(10) 0.2849(8) 0.025(2) Uani 1 1 d . . . . .
H10A H 0.5206 0.2791 0.2358 0.030 Uiso 1 1 calc R U . . .
H10B H 0.5517 0.2638 0.3258 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 I3 2.7372(11) . ?
Cd1 I2 2.7384(11) . ?
Cd1 I1 2.8391(11) . ?
Cd1 I4 2.8393(11) . ?
Cd2 I5 2.7161(12) . ?
Cd2 I6 2.7373(11) . ?
Cd2 I4 2.8122(11) . ?
Cd2 I1 2.8747(11) 3_445 ?
I1 Cd2 2.8747(11) 3 ?
N1 C5 1.503(16) . ?
N1 C2 1.504(18) . ?
N1 H1A 0.9700 . ?
N1 H1B 0.9700 . ?
C2 C3 1.51(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.51(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.49(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N6 C7 1.526(16) . ?
N6 C10 1.527(15) . ?
N6 H6A 0.9700 . ?
N6 H6B 0.9700 . ?
C7 C8 1.525(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.495(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
_geom_angle_publ_flag
I3 Cd1 I2 120.73(4) . . ?
I3 Cd1 I1 114.76(4) . . ?
I2 Cd1 I1 106.57(4) . . ?
I3 Cd1 I4 104.23(4) . . ?
I2 Cd1 I4 112.29(4) . . ?
I1 Cd1 I4 95.39(3) . . ?
I5 Cd2 I6 119.46(4) . . ?
I5 Cd2 I4 114.49(4) . . ?
I6 Cd2 I4 108.89(4) . . ?
I5 Cd2 I1 105.61(4) . 3_445 ?
I6 Cd2 I1 109.97(4) . 3_445 ?
I4 Cd2 I1 95.62(3) . 3_445 ?
Cd1 I1 Cd2 96.79(3) . 3 ?
Cd2 I4 Cd1 100.00(3) . . ?
C5 N1 C2 107.3(10) . . ?
C5 N1 H1A 110.2 . . ?
C2 N1 H1A 110.2 . . ?
C5 N1 H1B 110.2 . . ?
C2 N1 H1B 110.2 . . ?
H1A N1 H1B 108.5 . . ?
N1 C2 C3 102.4(11) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C2 C3 C4 103.5(12) . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 103.2(12) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C4 C5 N1 106.5(11) . . ?
C4 C5 H5A 110.4 . . ?
N1 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
N1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C7 N6 C10 106.4(10) . . ?
C7 N6 H6A 110.4 . . ?
C10 N6 H6A 110.4 . . ?
C7 N6 H6B 110.4 . . ?
C10 N6 H6B 110.4 . . ?
H6A N6 H6B 108.6 . . ?
C8 C7 N6 103.8(10) . . ?
C8 C7 H7A 111.0 . . ?
N6 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
N6 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C9 C8 C7 103.5(10) . . ?
C9 C8 H8A 111.1 . . ?
C7 C8 H8A 111.1 . . ?
C9 C8 H8B 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 C8 101.6(10) . . ?
C10 C9 H9A 111.4 . . ?
C8 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
C8 C9 H9B 111.4 . . ?
H9A C9 H9B 109.3 . . ?
C9 C10 N6 104.9(10) . . ?
C9 C10 H10A 110.8 . . ?
N6 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
N6 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?

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
_geom_torsion_publ_flag
C5 N1 C2 C3 -23.2(13) . . . . ?
N1 C2 C3 C4 38.8(13) . . . . ?
C2 C3 C4 C5 -40.2(15) . . . . ?
C3 C4 C5 N1 25.4(15) . . . . ?
C2 N1 C5 C4 -1.4(14) . . . . ?
C10 N6 C7 C8 9.4(13) . . . . ?
N6 C7 C8 C9 -33.2(13) . . . . ?
C7 C8 C9 C10 44.8(12) . . . . ?
C8 C9 C10 N6 -38.6(12) . . . . ?
C7 N6 C10 C9 18.2(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A I6 0.97 2.72 3.587(10) 148.7 .
N1 H1B I2 0.97 3.23 3.724(11) 113.1 3_445
N1 H1B I3 0.97 2.72 3.535(10) 142.1 1_455
C2 H2A I5 0.97 3.11 4.075(13) 173.5 .
C3 H3B I3 0.97 3.23 4.033(15) 141.7 3_455
C5 H5B I3 0.97 3.27 3.840(13) 119.1 1_455
N6 H6A I3 0.97 2.75 3.575(11) 143.6 .
N6 H6A I5 0.97 3.08 3.571(10) 112.7 4_554
N6 H6B I1 0.97 3.27 3.802(10) 116.1 2_564
N6 H6B I2 0.97 2.72 3.564(11) 145.1 2_564
C8 H8A I2 0.97 3.18 3.923(14) 134.3 .
C8 H8B I5 0.97 3.29 3.915(14) 124.2 2_564
C9 H9A I6 0.97 3.25 3.987(12) 134.3 .
C9 H9B I4 0.97 3.31 3.892(13) 120.4 4_454
C9 H9B I5 0.97 3.22 3.949(12) 133.5 2_564
C10 H10A I1 0.97 3.22 3.914(12) 130.1 4_454

_refine_diff_density_max         1.622
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.288

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_300K
_database_code_depnum_ccdc_archive 'CCDC 2070979'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta'
;Opole University
Poland
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H20 Cd2 I6 N2'
_chemical_formula_sum            'C8 H20 Cd2 I6 N2'
_chemical_formula_weight         1130.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.9639(5)
_cell_length_b                   11.9900(5)
_cell_length_c                   17.3189(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.442(4)
_cell_angle_gamma                90
_cell_volume                     2457.43(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    5786
_cell_measurement_theta_min      3.210
_cell_measurement_theta_max      27.994

_exptl_crystal_description       irregular
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    9.259
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.40588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System, Saphire 2'
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14809
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.210
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5786
_reflns_number_gt                4498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.975

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0105(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5786
_refine_ls_number_parameters     236
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.71544(9) 0.36551(10) 0.58577(7) 0.0748(3) Uani 1 1 d . . . . .
Cd2 Cd 0.42459(9) 0.16184(10) 0.62970(7) 0.0743(3) Uani 1 1 d . . . . .
I1 I 0.90317(9) 0.44418(9) 0.69204(7) 0.0887(4) Uani 1 1 d . . . . .
I2 I 0.54969(11) 0.52212(12) 0.57795(8) 0.0961(4) Uani 1 1 d . . . . .
I3 I 0.78215(13) 0.28075(13) 0.45438(8) 0.1024(4) Uani 1 1 d . . . . .
I4 I 0.66037(9) 0.18253(10) 0.67829(7) 0.0840(4) Uani 1 1 d . . . . .
I5 I 0.29745(14) 0.30245(12) 0.70487(9) 0.1053(5) Uani 1 1 d . . . . .
I6 I 0.38817(13) 0.15671(13) 0.47101(7) 0.1006(4) Uani 1 1 d . . . . .
N1 N 0.095(3) 0.325(3) 0.4839(14) 0.156(7) Uani 1 1 d . U . . .
H1A H 0.0204 0.2955 0.4861 0.187 Uiso 1 1 calc R U . A 1
H1B H 0.1505 0.2708 0.5069 0.187 Uiso 1 1 calc R U . A 1
C2A C 0.108(7) 0.409(8) 0.518(4) 0.149(8) Uani 0.5 1 d . U P B 1
H2AA H 0.1211 0.3931 0.5733 0.179 Uiso 0.5 1 calc R U P B 1
H2AB H 0.0381 0.4516 0.5072 0.179 Uiso 0.5 1 calc R U P B 1
C3A C 0.195(7) 0.473(7) 0.499(4) 0.150(8) Uani 0.5 1 d . U P B 1
H3AA H 0.2679 0.4430 0.5213 0.179 Uiso 0.5 1 calc R U P B 1
H3AB H 0.1895 0.5497 0.5168 0.179 Uiso 0.5 1 calc R U P B 1
C4A C 0.177(9) 0.466(10) 0.407(5) 0.150(8) Uani 0.5 1 d . U P B 1
H4AA H 0.2473 0.4632 0.3862 0.180 Uiso 0.5 1 calc R U P B 1
H4AB H 0.1302 0.5266 0.3832 0.180 Uiso 0.5 1 calc R U P B 1
C5A C 0.110(8) 0.347(9) 0.400(6) 0.151(8) Uani 0.5 1 d . U P B 1
H5AA H 0.0382 0.3534 0.3661 0.181 Uiso 0.5 1 calc R U P B 1
H5AB H 0.1553 0.2898 0.3797 0.181 Uiso 0.5 1 calc R U P B 1
C2B C 0.155(8) 0.440(7) 0.525(4) 0.148(8) Uani 0.5 1 d . U P B 2
H2BA H 0.0983 0.4967 0.5310 0.178 Uiso 0.5 1 calc R U P B 2
H2BB H 0.1986 0.4248 0.5754 0.178 Uiso 0.5 1 calc R U P B 2
C3B C 0.231(7) 0.476(7) 0.464(4) 0.149(8) Uani 0.5 1 d . U P B 2
H3BA H 0.2520 0.5538 0.4703 0.179 Uiso 0.5 1 calc R U P B 2
H3BB H 0.2979 0.4301 0.4678 0.179 Uiso 0.5 1 calc R U P B 2
C4B C 0.153(9) 0.456(9) 0.391(5) 0.149(8) Uani 0.5 1 d . U P B 2
H4BA H 0.1118 0.5233 0.3746 0.179 Uiso 0.5 1 calc R U P B 2
H4BB H 0.1955 0.4331 0.3502 0.179 Uiso 0.5 1 calc R U P B 2
C5B C 0.081(9) 0.375(9) 0.405(6) 0.151(8) Uani 0.5 1 d . U P B 2
H5BA H 0.0871 0.3157 0.3675 0.181 Uiso 0.5 1 calc R U P B 2
H5BB H 0.0053 0.4050 0.3936 0.181 Uiso 0.5 1 calc R U P B 2
N6 N 0.6281(15) 0.4122(15) 0.2821(11) 0.097(3) Uani 1 1 d . U . . .
H6A H 0.6432 0.4283 0.2297 0.116 Uiso 1 1 calc R U . C 1
H6B H 0.6973 0.3833 0.3115 0.116 Uiso 1 1 calc R U . C 1
C7A C 0.599(4) 0.521(5) 0.320(3) 0.101(5) Uani 0.5 1 d . U P D 1
H7AA H 0.5896 0.5811 0.2819 0.121 Uiso 0.5 1 calc R U P D 1
H7AB H 0.6560 0.5409 0.3628 0.121 Uiso 0.5 1 calc R U P D 1
C8A C 0.481(4) 0.491(5) 0.349(3) 0.102(5) Uani 0.5 1 d . U P D 1
H8AA H 0.4915 0.4662 0.4028 0.122 Uiso 0.5 1 calc R U P D 1
H8AB H 0.4279 0.5520 0.3415 0.122 Uiso 0.5 1 calc R U P D 1
C9A C 0.450(4) 0.398(4) 0.293(3) 0.099(5) Uani 0.5 1 d . U P D 1
H9AA H 0.3972 0.3486 0.3140 0.119 Uiso 0.5 1 calc R U P D 1
H9AB H 0.4116 0.4280 0.2441 0.119 Uiso 0.5 1 calc R U P D 1
C10A C 0.549(4) 0.333(5) 0.278(3) 0.098(5) Uani 0.5 1 d . U P D 1
H10A H 0.5689 0.2754 0.3169 0.117 Uiso 0.5 1 calc R U P D 1
H10B H 0.5367 0.2983 0.2264 0.117 Uiso 0.5 1 calc R U P D 1
C7B C 0.640(4) 0.516(5) 0.309(3) 0.103(5) Uani 0.5 1 d . U P D 2
H7BA H 0.6433 0.5682 0.2660 0.123 Uiso 0.5 1 calc R U P D 2
H7BB H 0.7091 0.5237 0.3456 0.123 Uiso 0.5 1 calc R U P D 2
C8B C 0.541(4) 0.539(4) 0.347(3) 0.103(5) Uani 0.5 1 d . U P D 2
H8BA H 0.4964 0.5974 0.3190 0.124 Uiso 0.5 1 calc R U P D 2
H8BB H 0.5656 0.5640 0.3998 0.124 Uiso 0.5 1 calc R U P D 2
C9B C 0.469(4) 0.435(4) 0.349(3) 0.102(5) Uani 0.5 1 d . U P D 2
H9BA H 0.3904 0.4534 0.3331 0.123 Uiso 0.5 1 calc R U P D 2
H9BB H 0.4786 0.4045 0.4010 0.123 Uiso 0.5 1 calc R U P D 2
C10B C 0.512(4) 0.343(5) 0.287(3) 0.099(5) Uani 0.5 1 d . U P D 2
H10C H 0.5246 0.2690 0.3092 0.119 Uiso 0.5 1 calc R U P D 2
H10D H 0.4619 0.3391 0.2373 0.119 Uiso 0.5 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 I3 2.7168(18) . ?
Cd1 I2 2.7198(17) . ?
Cd1 I1 2.8474(15) . ?
Cd1 I4 2.8504(14) . ?
Cd2 I6 2.7195(16) . ?
Cd2 I5 2.7261(19) . ?
Cd2 I4 2.8337(15) . ?
Cd2 I1 2.8502(15) 3_445 ?
I1 Cd2 2.8502(15) 3 ?
N1 C2A 1.16(9) . ?
N1 C5B 1.48(10) . ?
N1 C5A 1.52(11) . ?
N1 C2B 1.67(7) . ?
N1 H1A 0.9700 . ?
N1 H1B 0.9700 . ?
C2A C3A 1.38(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.58(11) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A C5A 1.62(14) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C2B C3B 1.55(11) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.48(9) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B C5B 1.34(13) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
N6 C7B 1.33(6) . ?
N6 C10A 1.34(6) . ?
N6 C7A 1.52(6) . ?
N6 C10B 1.64(5) . ?
N6 H6A 0.9700 . ?
N6 H6B 0.9700 . ?
C7A C8A 1.60(7) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A C9A 1.49(7) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C10A 1.48(6) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C7B C8B 1.46(6) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B C9B 1.51(7) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B C10B 1.67(7) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?

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
_geom_angle_publ_flag
I3 Cd1 I2 121.21(6) . . ?
I3 Cd1 I1 111.37(6) . . ?
I2 Cd1 I1 107.68(6) . . ?
I3 Cd1 I4 107.67(6) . . ?
I2 Cd1 I4 109.42(6) . . ?
I1 Cd1 I4 96.72(4) . . ?
I6 Cd2 I5 118.60(7) . . ?
I6 Cd2 I4 107.87(5) . . ?
I5 Cd2 I4 113.89(6) . . ?
I6 Cd2 I1 110.62(6) . 3_445 ?
I5 Cd2 I1 107.33(6) . 3_445 ?
I4 Cd2 I1 96.24(5) . 3_445 ?
Cd1 I1 Cd2 99.48(4) . 3 ?
Cd2 I4 Cd1 101.69(5) . . ?
C2A N1 C5A 108(6) . . ?
C5B N1 C2B 92(5) . . ?
C2A N1 H1A 110.1 . . ?
C5A N1 H1A 110.1 . . ?
C2A N1 H1B 110.1 . . ?
C5A N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
N1 C2A C3A 114(8) . . ?
N1 C2A H2AA 108.7 . . ?
C3A C2A H2AA 108.7 . . ?
N1 C2A H2AB 108.7 . . ?
C3A C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
C2A C3A C4A 102(6) . . ?
C2A C3A H3AA 111.4 . . ?
C4A C3A H3AA 111.4 . . ?
C2A C3A H3AB 111.4 . . ?
C4A C3A H3AB 111.4 . . ?
H3AA C3A H3AB 109.3 . . ?
C3A C4A C5A 97(7) . . ?
C3A C4A H4AA 112.3 . . ?
C5A C4A H4AA 112.3 . . ?
C3A C4A H4AB 112.3 . . ?
C5A C4A H4AB 112.3 . . ?
H4AA C4A H4AB 109.9 . . ?
N1 C5A C4A 102(7) . . ?
N1 C5A H5AA 111.4 . . ?
C4A C5A H5AA 111.4 . . ?
N1 C5A H5AB 111.4 . . ?
C4A C5A H5AB 111.4 . . ?
H5AA C5A H5AB 109.3 . . ?
C3B C2B N1 101(5) . . ?
C3B C2B H2BA 111.5 . . ?
N1 C2B H2BA 111.5 . . ?
C3B C2B H2BB 111.5 . . ?
N1 C2B H2BB 111.5 . . ?
H2BA C2B H2BB 109.3 . . ?
C4B C3B C2B 100(7) . . ?
C4B C3B H3BA 111.7 . . ?
C2B C3B H3BA 111.7 . . ?
C4B C3B H3BB 111.7 . . ?
C2B C3B H3BB 111.7 . . ?
H3BA C3B H3BB 109.5 . . ?
C5B C4B C3B 108(8) . . ?
C5B C4B H4BA 110.1 . . ?
C3B C4B H4BA 110.1 . . ?
C5B C4B H4BB 110.1 . . ?
C3B C4B H4BB 110.1 . . ?
H4BA C4B H4BB 108.5 . . ?
C4B C5B N1 118(7) . . ?
C4B C5B H5BA 107.8 . . ?
N1 C5B H5BA 107.8 . . ?
C4B C5B H5BB 107.8 . . ?
N1 C5B H5BB 107.8 . . ?
H5BA C5B H5BB 107.2 . . ?
C10A N6 C7A 115(3) . . ?
C7B N6 C10B 121(3) . . ?
C10A N6 H6A 108.4 . . ?
C7A N6 H6A 108.4 . . ?
C10A N6 H6B 108.4 . . ?
C7A N6 H6B 108.4 . . ?
H6A N6 H6B 107.5 . . ?
N6 C7A C8A 102(4) . . ?
N6 C7A H7AA 111.3 . . ?
C8A C7A H7AA 111.3 . . ?
N6 C7A H7AB 111.3 . . ?
C8A C7A H7AB 111.3 . . ?
H7AA C7A H7AB 109.2 . . ?
C9A C8A C7A 96(4) . . ?
C9A C8A H8AA 112.5 . . ?
C7A C8A H8AA 112.5 . . ?
C9A C8A H8AB 112.5 . . ?
C7A C8A H8AB 112.5 . . ?
H8AA C8A H8AB 110.0 . . ?
C10A C9A C8A 112(4) . . ?
C10A C9A H9AA 109.2 . . ?
C8A C9A H9AA 109.2 . . ?
C10A C9A H9AB 109.2 . . ?
C8A C9A H9AB 109.2 . . ?
H9AA C9A H9AB 107.9 . . ?
N6 C10A C9A 101(4) . . ?
N6 C10A H10A 111.5 . . ?
C9A C10A H10A 111.5 . . ?
N6 C10A H10B 111.5 . . ?
C9A C10A H10B 111.5 . . ?
H10A C10A H10B 109.4 . . ?
N6 C7B C8B 106(4) . . ?
N6 C7B H7BA 110.6 . . ?
C8B C7B H7BA 110.6 . . ?
N6 C7B H7BB 110.6 . . ?
C8B C7B H7BB 110.6 . . ?
H7BA C7B H7BB 108.7 . . ?
C7B C8B C9B 111(4) . . ?
C7B C8B H8BA 109.4 . . ?
C9B C8B H8BA 109.4 . . ?
C7B C8B H8BB 109.4 . . ?
C9B C8B H8BB 109.4 . . ?
H8BA C8B H8BB 108.0 . . ?
C8B C9B C10B 108(4) . . ?
C8B C9B H9BA 110.1 . . ?
C10B C9B H9BA 110.1 . . ?
C8B C9B H9BB 110.1 . . ?
C10B C9B H9BB 110.1 . . ?
H9BA C9B H9BB 108.5 . . ?
N6 C10B C9B 92(3) . . ?
N6 C10B H10C 113.3 . . ?
C9B C10B H10C 113.3 . . ?
N6 C10B H10D 113.3 . . ?
C9B C10B H10D 113.3 . . ?
H10C C10B H10D 110.6 . . ?

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
_geom_torsion_publ_flag
C5B N1 C2A C3A -56(8) . . . . ?
C5A N1 C2A C3A -41(9) . . . . ?
C2B N1 C2A C3A 23(12) . . . . ?
N1 C2A C3A C4A 45(10) . . . . ?
C2A C3A C4A C5A -25(9) . . . . ?
C2A N1 C5A C4A 18(9) . . . . ?
C5B N1 C5A C4A 72(23) . . . . ?
C2B N1 C5A C4A 1(8) . . . . ?
C3A C4A C5A N1 7(9) . . . . ?
C2A N1 C2B C3B -142(18) . . . . ?
C5B N1 C2B C3B -40(7) . . . . ?
C5A N1 C2B C3B -22(7) . . . . ?
N1 C2B C3B C4B 42(8) . . . . ?
C2B C3B C4B C5B -27(12) . . . . ?
C3B C4B C5B N1 -1(14) . . . . ?
C2A N1 C5B C4B 45(12) . . . . ?
C5A N1 C5B C4B -85(22) . . . . ?
C2B N1 C5B C4B 27(11) . . . . ?
C7B N6 C7A C8A -174(13) . . . . ?
C10A N6 C7A C8A 6(5) . . . . ?
C10B N6 C7A C8A 7(4) . . . . ?
N6 C7A C8A C9A -23(4) . . . . ?
C7A C8A C9A C10A 36(5) . . . . ?
C7B N6 C10A C9A 15(8) . . . . ?
C7A N6 C10A C9A 15(5) . . . . ?
C10B N6 C10A C9A 11(12) . . . . ?
C8A C9A C10A N6 -34(6) . . . . ?
C10A N6 C7B C8B 6(8) . . . . ?
C7A N6 C7B C8B 5(8) . . . . ?
C10B N6 C7B C8B 7(6) . . . . ?
N6 C7B C8B C9B 5(6) . . . . ?
C7B C8B C9B C10B -14(6) . . . . ?
C7B N6 C10B C9B -14(5) . . . . ?
C10A N6 C10B C9B 162(16) . . . . ?
C7A N6 C10B C9B -13(4) . . . . ?
C8B C9B C10B N6 15(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A I3 0.97 2.83 3.74(3) 157.8 1_455
N1 H1B I6 0.97 3.30 4.08(4) 139.0 .
C2A H2AA I5 0.97 3.07 3.89(7) 143.3 .
C2A H2AB I6 0.97 3.05 3.97(10) 157.5 3_455
C3A H3AB I3 0.97 3.23 3.94(8) 131.3 3_455
C3A H3AB I4 0.97 3.28 4.06(9) 138.3 3_455
C2B H2BB I5 0.97 2.79 3.71(7) 159.1 .
N6 H6A I2 0.97 2.77 3.61(2) 145.7 2_564
N6 H6B I3 0.97 2.82 3.63(2) 141.9 .
C8A H8AA I2 0.97 3.08 3.95(5) 149.2 .
C8A H8AB I5 0.97 3.16 3.95(5) 139.4 2_564
C9A H9AB I4 0.97 3.33 3.85(5) 115.8 4_454
C10A H10A I3 0.97 3.22 3.88(6) 126.0 .
C10A H10B I1 0.97 3.33 3.94(6) 122.6 4_454
C8B H8BB I2 0.97 3.16 3.99(5) 145.1 .


_refine_diff_density_max         1.047
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.175

_shelxl_version_number           2013-4

