# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_CH2I2thin_a
_database_code_depnum_ccdc_archive 'CCDC 2077169'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H48 Cd I8 N12'
_chemical_formula_weight         1932.59

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.8362(17)
_cell_length_b                   11.246(2)
_cell_length_c                   13.551(2)
_cell_angle_alpha                85.284(2)
_cell_angle_beta                 82.354(2)
_cell_angle_gamma                87.970(2)
_cell_volume                     1480.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2975
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      21.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_F_000             898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.584
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33025
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.818
_diffrn_reflns_theta_max         28.897
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7760
_reflns_number_gt                4061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0421P)²+2.6190P] 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_number_reflns         7760
_refine_ls_number_parameters     341
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
I1 I 0.31156(7) 0.84533(6) 0.15317(6) 0.0502(2) Uani 1 1 d . . . . .
I2 I 0.62973(7) 0.98512(6) 0.14121(5) 0.0476(2) Uani 1 1 d . . . . .
I3 I 1.13369(6) 0.73127(5) 0.93568(4) 0.02829(15) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 0.500000 1.000000 0.0217(2) Uani 1 2 d S . P . .
N1 N 0.7928(7) 0.5705(6) 0.9390(5) 0.0239(15) Uani 1 1 d . . . . .
N2 N 0.0913(6) 0.4152(6) 0.8418(5) 0.0233(15) Uani 1 1 d . . . . .
N3 N 0.4711(6) 0.5479(6) 0.7043(4) 0.0199(14) Uani 1 1 d . . . . .
N4 N 0.3447(6) 0.8861(6) 0.5768(5) 0.0215(15) Uani 1 1 d . . . . .
N5 N 0.4196(7) 0.8715(6) 0.4881(5) 0.0325(18) Uani 1 1 d . . . . .
N6 N 0.5009(7) 0.7766(6) 0.4991(5) 0.0272(16) Uani 1 1 d . . . . .
C1 C 0.4804(10) 0.8790(8) 0.2299(7) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.445967 0.919774 0.290688 0.047 Uiso 1 1 calc R U . . .
H1AB H 0.523619 0.801997 0.251204 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7234(9) 0.6650(8) 0.9761(6) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.765255 0.709450 1.020088 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5951(9) 0.7013(8) 0.9543(6) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.548147 0.767381 0.983971 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5363(8) 0.6384(8) 0.8874(6) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.447684 0.660747 0.870613 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6074(8) 0.5434(7) 0.8456(6) 0.0241(19) Uani 1 1 d . . . . .
C6 C 0.7358(8) 0.5140(7) 0.8744(6) 0.0263(19) Uani 1 1 d . . . . .
H6 H 0.785623 0.448753 0.845511 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0457(8) 0.3164(8) 0.8116(7) 0.032(2) Uani 1 1 d . . . . .
H7 H -0.032357 0.280188 0.849548 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1058(9) 0.2645(8) 0.7285(7) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.067280 0.195925 0.707574 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2225(9) 0.3125(8) 0.6754(6) 0.031(2) Uani 1 1 d . . . . .
H9 H 0.267537 0.275861 0.618871 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2740(8) 0.4149(7) 0.7052(6) 0.0212(17) Uani 1 1 d . . . . .
C11 C 0.2024(8) 0.4633(7) 0.7883(6) 0.0218(18) Uani 1 1 d . . . . .
H11 H 0.234393 0.535166 0.808395 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5491(8) 0.4716(7) 0.7718(6) 0.0247(19) Uani 1 1 d . . . . .
H12A H 0.625029 0.430026 0.731808 0.030 Uiso 1 1 calc R U . . .
H12B H 0.488057 0.410270 0.808877 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3955(8) 0.4756(7) 0.6447(5) 0.0213(17) Uani 1 1 d . . . . .
H13A H 0.458900 0.414278 0.614530 0.026 Uiso 1 1 calc R U . . .
H13B H 0.363256 0.527841 0.589633 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5595(7) 0.6292(6) 0.6363(6) 0.0198(17) Uani 1 1 d . . . . .
H14A H 0.606191 0.585561 0.580352 0.024 Uiso 1 1 calc R U . . .
H14B H 0.630623 0.659543 0.672379 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4765(8) 0.7318(7) 0.5962(6) 0.0212(17) Uani 1 1 d . . . . .
C16 C 0.3772(8) 0.8010(7) 0.6444(6) 0.0245(19) Uani 1 1 d . . . . .
H16 H 0.338723 0.790593 0.712572 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2562(8) 0.9928(7) 0.5898(6) 0.0246(18) Uani 1 1 d . . . . .
H17A H 0.309237 1.063600 0.561195 0.030 Uiso 1 1 calc R U . . .
H17B H 0.231653 1.001143 0.662175 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1251(8) 0.9932(7) 0.5422(6) 0.0203(17) Uani 1 1 d . . . . .
C19 C 0.0044(8) 0.9490(7) 0.5998(6) 0.0233(18) Uani 1 1 d . . . . .
C20 C 0.0012(9) 0.8961(8) 0.6992(6) 0.032(2) Uani 1 1 d . . . . .
H20 H 0.083756 0.889149 0.728659 0.038 Uiso 1 1 calc R U . . .
C21 C -0.1163(9) 0.8553(8) 0.7529(6) 0.038(2) Uani 1 1 d . . . . .
H21 H -0.114325 0.818261 0.818253 0.046 Uiso 1 1 calc R U . . .
C22 C -0.2410(9) 0.8673(8) 0.7127(6) 0.033(2) Uani 1 1 d . . . . .
H22 H -0.323792 0.843048 0.752459 0.039 Uiso 1 1 calc R U . . .
C23 C -0.2433(8) 0.9138(7) 0.6167(6) 0.0264(19) Uani 1 1 d . . . . .
H23 H -0.327836 0.918267 0.589764 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1220(8) 0.9562(7) 0.5551(6) 0.0260(19) Uani 1 1 d . . . . .
C1A C -0.010(3) 0.524(2) 0.521(3) 0.043(10) Uani 0.2577(14) 1 d D U P A 1
I1A I 0.1333(2) 0.66188(18) 0.46857(17) 0.0921(10) Uani 0.515(3) 1 d D . P A 1
C1B C -0.076(3) 0.4511(16) 0.529(2) 0.026(8) Uani 0.2423(14) 1 d D U P A 2
I1B I 0.0037(3) 0.6141(2) 0.5700(2) 0.1199(14) Uani 0.485(3) 1 d D . P A 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
I1 C1 2.134(9) . ?
I2 C1 2.108(9) . ?
I3 Cd1 2.9694(7) . ?
Cd1 N1 2.385(6) 2_767 ?
Cd1 N1 2.385(6) . ?
Cd1 N2 2.465(6) 2_667 ?
Cd1 N2 2.465(6) 1_655 ?
N1 C6 1.316(10) . ?
N1 C2 1.339(10) . ?
N2 C7 1.327(10) . ?
N2 C11 1.334(9) . ?
N3 C14 1.464(9) . ?
N3 C12 1.474(9) . ?
N3 C13 1.475(9) . ?
N4 C16 1.331(9) . ?
N4 N5 1.342(9) . ?
N4 C17 1.466(10) . ?
N5 N6 1.322(9) . ?
N6 C15 1.363(9) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.375(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(10) . ?
C5 C12 1.517(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(11) . ?
C10 C13 1.508(11) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.498(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.516(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C24 1.397(10) 2_576 ?
C18 C19 1.413(11) . ?
C19 C20 1.423(10) . ?
C19 C24 1.450(10) . ?
C20 C21 1.354(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.434(11) . ?
C23 H23 0.9500 . ?
C1A C1A 0.81(6) 2_566 ?
C1A I1A 2.151(10) . ?
C1A I1A 2.433(14) 2_566 ?
C1B I1B 1.64(3) 2_566 ?
C1B C1B 1.93(5) 2_566 ?
C1B I1B 2.163(10) . ?

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
N1 Cd1 N1 180.0 2_767 . ?
N1 Cd1 N2 93.1(2) 2_767 2_667 ?
N1 Cd1 N2 86.9(2) . 2_667 ?
N1 Cd1 N2 86.9(2) 2_767 1_655 ?
N1 Cd1 N2 93.1(2) . 1_655 ?
N2 Cd1 N2 180.0 2_667 1_655 ?
N1 Cd1 I3 88.45(16) 2_767 . ?
N1 Cd1 I3 91.55(16) . . ?
N2 Cd1 I3 87.95(15) 2_667 . ?
N2 Cd1 I3 92.05(15) 1_655 . ?
N1 Cd1 I3 91.55(16) 2_767 2_767 ?
N1 Cd1 I3 88.45(16) . 2_767 ?
N2 Cd1 I3 92.06(15) 2_667 2_767 ?
N2 Cd1 I3 87.94(15) 1_655 2_767 ?
I3 Cd1 I3 180.0 . 2_767 ?
C6 N1 C2 117.0(7) . . ?
C6 N1 Cd1 122.3(5) . . ?
C2 N1 Cd1 120.5(5) . . ?
C7 N2 C11 117.4(7) . . ?
C7 N2 Cd1 123.8(5) . 1_455 ?
C11 N2 Cd1 118.3(5) . 1_455 ?
C14 N3 C12 112.2(6) . . ?
C14 N3 C13 108.8(6) . . ?
C12 N3 C13 111.3(6) . . ?
C16 N4 N5 110.1(6) . . ?
C16 N4 C17 129.7(7) . . ?
N5 N4 C17 119.8(6) . . ?
N6 N5 N4 107.8(6) . . ?
N5 N6 C15 107.7(7) . . ?
I2 C1 I1 112.7(4) . . ?
I2 C1 H1A 109.1 . . ?
I1 C1 H1A 109.1 . . ?
I2 C1 H1AB 109.1 . . ?
I1 C1 H1AB 109.1 . . ?
H1A C1 H1AB 107.8 . . ?
N1 C2 C3 123.7(8) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 117.9(8) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 117.5(7) . . ?
C4 C5 C12 122.0(7) . . ?
C6 C5 C12 120.6(7) . . ?
N1 C6 C5 124.4(8) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
N2 C7 C8 123.0(8) . . ?
N2 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 119.2(8) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 119.4(8) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 116.9(7) . . ?
C9 C10 C13 121.0(7) . . ?
C11 C10 C13 121.9(7) . . ?
N2 C11 C10 123.9(7) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N3 C12 C5 111.8(6) . . ?
N3 C12 H12A 109.3 . . ?
C5 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C5 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C10 113.1(6) . . ?
N3 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C15 110.4(6) . . ?
N3 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 N6 108.2(7) . . ?
C16 C15 C14 129.9(7) . . ?
N6 C15 C14 121.7(7) . . ?
N4 C16 C15 106.1(7) . . ?
N4 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
N4 C17 C18 115.0(6) . . ?
N4 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N4 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C24 C18 C19 120.6(7) 2_576 . ?
C24 C18 C17 120.2(7) 2_576 . ?
C19 C18 C17 119.1(7) . . ?
C18 C19 C20 123.2(7) . . ?
C18 C19 C24 118.5(7) . . ?
C20 C19 C24 118.3(7) . . ?
C21 C20 C19 121.9(8) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.6(8) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.0(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 122.1(8) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C18 C24 C23 122.0(7) 2_576 . ?
C18 C24 C19 120.9(7) 2_576 . ?
C23 C24 C19 117.0(7) . . ?
C1A C1A I1A 101(2) 2_566 . ?
C1A C1A I1A 60.4(14) 2_566 2_566 ?
I1A C1A I1A 160.9(16) . 2_566 ?
C1A I1A C1A 19.1(16) . 2_566 ?
I1B C1B I1B 120.9(16) 2_566 . ?
C1B C1B I1B 46.9(7) 2_566 . ?
C1B I1B C1B 59.1(16) 2_566 . ?

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
C16 N4 N5 N6 -0.2(9) . . . . ?
C17 N4 N5 N6 173.1(6) . . . . ?
N4 N5 N6 C15 -0.3(9) . . . . ?
C6 N1 C2 C3 3.4(12) . . . . ?
Cd1 N1 C2 C3 -171.3(7) . . . . ?
N1 C2 C3 C4 -2.1(13) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 C6 1.0(12) . . . . ?
C3 C4 C5 C12 -179.7(8) . . . . ?
C2 N1 C6 C5 -2.5(12) . . . . ?
Cd1 N1 C6 C5 172.1(6) . . . . ?
C4 C5 C6 N1 0.4(12) . . . . ?
C12 C5 C6 N1 -178.9(7) . . . . ?
C11 N2 C7 C8 -1.1(12) . . . . ?
Cd1 N2 C7 C8 -173.7(6) 1_455 . . . ?
N2 C7 C8 C9 3.1(14) . . . . ?
C7 C8 C9 C10 -2.3(13) . . . . ?
C8 C9 C10 C11 -0.2(12) . . . . ?
C8 C9 C10 C13 -175.4(8) . . . . ?
C7 N2 C11 C10 -1.6(11) . . . . ?
Cd1 N2 C11 C10 171.4(5) 1_455 . . . ?
C9 C10 C11 N2 2.2(11) . . . . ?
C13 C10 C11 N2 177.3(7) . . . . ?
C14 N3 C12 C5 67.5(8) . . . . ?
C13 N3 C12 C5 -170.3(6) . . . . ?
C4 C5 C12 N3 37.4(11) . . . . ?
C6 C5 C12 N3 -143.4(7) . . . . ?
C14 N3 C13 C10 -163.7(6) . . . . ?
C12 N3 C13 C10 72.2(8) . . . . ?
C9 C10 C13 N3 -155.7(7) . . . . ?
C11 C10 C13 N3 29.3(10) . . . . ?
C12 N3 C14 C15 -159.7(6) . . . . ?
C13 N3 C14 C15 76.7(8) . . . . ?
N5 N6 C15 C16 0.6(9) . . . . ?
N5 N6 C15 C14 -175.1(7) . . . . ?
N3 C14 C15 C16 45.3(11) . . . . ?
N3 C14 C15 N6 -140.0(7) . . . . ?
N5 N4 C16 C15 0.5(9) . . . . ?
C17 N4 C16 C15 -171.9(7) . . . . ?
N6 C15 C16 N4 -0.7(9) . . . . ?
C14 C15 C16 N4 174.6(8) . . . . ?
C16 N4 C17 C18 -113.0(9) . . . . ?
N5 N4 C17 C18 75.2(9) . . . . ?
N4 C17 C18 C24 -91.9(9) . . . 2_576 ?
N4 C17 C18 C19 92.2(9) . . . . ?
C24 C18 C19 C20 179.7(8) 2_576 . . . ?
C17 C18 C19 C20 -4.4(12) . . . . ?
C24 C18 C19 C24 0.6(13) 2_576 . . . ?
C17 C18 C19 C24 176.5(7) . . . . ?
C18 C19 C20 C21 179.5(9) . . . . ?
C24 C19 C20 C21 -1.4(13) . . . . ?
C19 C20 C21 C22 -1.9(15) . . . . ?
C20 C21 C22 C23 4.0(14) . . . . ?
C21 C22 C23 C24 -2.6(13) . . . . ?
C22 C23 C24 C18 -178.2(8) . . . 2_576 ?
C22 C23 C24 C19 -0.7(12) . . . . ?
C18 C19 C24 C18 -0.6(13) . . . 2_576 ?
C20 C19 C24 C18 -179.8(8) . . . 2_576 ?
C18 C19 C24 C23 -178.2(7) . . . . ?
C20 C19 C24 C23 2.7(12) . . . . ?

_refine_diff_density_max         1.766
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.216


























