# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1588805'
_audit_update_record             
;
2017-12-03 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 I K N6'
_chemical_formula_sum            'C18 H16 I K N6'
_chemical_formula_weight         482.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

_cell_length_a                   23.56060(19)
_cell_length_b                   23.56060(19)
_cell_length_c                   6.92267(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3842.79(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9071
_cell_measurement_theta_min      5.2870
_cell_measurement_theta_max      76.4990

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    15.149
_shelx_estimated_absorpt_T_min   0.123
_shelx_estimated_absorpt_T_max   0.368
_exptl_absorpt_correction_T_min  0.36691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            18332
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.752
_diffrn_reflns_theta_max         76.940
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4035
_reflns_number_gt                3679
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0366P)²+1.6331P] 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         4035
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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 0.33988(2) 0.31673(2) 0.00973(2) 0.01602(7) Uani 1 1 d . . . . .
K1 K 0.18908(2) 0.32901(2) -0.01007(6) 0.01581(10) Uani 1 1 d . . . . .
N1 N 0.23004(10) 0.44092(9) -0.0380(4) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.30164(7) 0.63693(7) 0.1428(3) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.34151(8) 0.65722(8) 0.4256(3) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.42077(9) 0.64217(9) -0.0210(3) 0.0220(4) Uani 1 1 d . . . . .
N5 N 0.45252(8) 0.61283(8) 0.2643(3) 0.0226(4) Uani 1 1 d . . . . .
N6 N 0.37396(9) 0.42578(9) 0.5082(3) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.23501(10) 0.47058(10) -0.2024(4) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.2243 0.4527 -0.3198 0.036 Uiso 1 1 calc R U . . .
C2 C 0.25499(9) 0.52600(9) -0.2106(4) 0.0242(4) Uani 1 1 d . . . . .
H2 H 0.2570 0.5455 -0.3305 0.029 Uiso 1 1 calc R U . . .
C3 C 0.27196(9) 0.55233(9) -0.0408(3) 0.0197(4) Uani 1 1 d . . . . .
C4 C 0.26899(12) 0.52117(10) 0.1292(4) 0.0309(5) Uani 1 1 d . . . . .
H4 H 0.2815 0.5371 0.2479 0.037 Uiso 1 1 calc R U . . .
C5 C 0.24744(13) 0.46615(11) 0.1232(5) 0.0376(6) Uani 1 1 d . . . . .
H5 H 0.2450 0.4455 0.2408 0.045 Uiso 1 1 calc R U . . .
C6 C 0.29267(9) 0.61282(9) -0.0482(3) 0.0185(4) Uani 1 1 d . . . . .
H6A H 0.3288 0.6142 -0.1212 0.022 Uiso 1 1 calc R U . . .
H6B H 0.2645 0.6362 -0.1185 0.022 Uiso 1 1 calc R U . . .
C7 C 0.25831(9) 0.65050(9) 0.2680(3) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.2188 0.6509 0.2404 0.025 Uiso 1 1 calc R U . . .
C8 C 0.28350(10) 0.66310(10) 0.4386(3) 0.0232(4) Uani 1 1 d . . . . .
H8 H 0.2638 0.6745 0.5519 0.028 Uiso 1 1 calc R U . . .
C9 C 0.35092(9) 0.64102(8) 0.2452(3) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.40705(9) 0.63162(8) 0.1600(3) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.49777(10) 0.61143(10) 0.1391(4) 0.0286(5) Uani 1 1 d . . . . .
H11 H 0.5355 0.6000 0.1678 0.034 Uiso 1 1 calc R U . . .
C12 C 0.47777(11) 0.62958(11) -0.0335(4) 0.0279(5) Uani 1 1 d . . . . .
H12 H 0.5000 0.6331 -0.1474 0.033 Uiso 1 1 calc R U . . .
C13 C 0.45256(10) 0.59114(10) 0.4629(4) 0.0234(5) Uani 1 1 d . . . . .
H13A H 0.4319 0.6180 0.5473 0.028 Uiso 1 1 calc R U . . .
H13B H 0.4922 0.5887 0.5100 0.028 Uiso 1 1 calc R U . . .
C14 C 0.42505(10) 0.53317(10) 0.4761(3) 0.0207(4) Uani 1 1 d . . . . .
C15 C 0.40381(10) 0.51393(10) 0.6509(4) 0.0268(5) Uani 1 1 d . . . . .
H15 H 0.4062 0.5370 0.7632 0.032 Uiso 1 1 calc R U . . .
C16 C 0.37879(10) 0.46030(10) 0.6601(4) 0.0282(5) Uani 1 1 d . . . . .
H16 H 0.3644 0.4477 0.7810 0.034 Uiso 1 1 calc R U . . .
C17 C 0.39517(11) 0.44458(10) 0.3403(4) 0.0309(5) Uani 1 1 d . . . . .
H17 H 0.3926 0.4205 0.2307 0.037 Uiso 1 1 calc R U . . .
C18 C 0.42079(11) 0.49737(10) 0.3173(4) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.4351 0.5087 0.1950 0.034 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
I1 K1 3.4712(4) 6_565 yes
I1 K1 3.4759(4) 6_566 yes
I1 K1 3.5037(5) 3 yes
I1 K1 3.5674(5) . yes
K1 N1 2.815(2) . yes
K1 N6 2.906(2) 8_656 yes
K1 I1 3.4711(4) 8_655 yes
K1 I1 3.4759(4) 8_656 yes
K1 I1 3.5036(5) 3 yes
K1 K1 4.6995(8) 8_655 yes
K1 K1 4.6996(8) 6_565 yes
K1 K1 4.7012(10) 3 yes
K1 K1 4.9006(7) 8_656 yes
K1 K1 4.9007(7) 6_566 yes
N1 C5 1.329(4) . ?
N1 C1 1.341(4) . ?
N2 C9 1.364(3) . ?
N2 C7 1.377(3) . ?
N2 C6 1.455(3) . ?
N3 C9 1.324(3) . ?
N3 C8 1.377(3) . ?
N4 C10 1.318(3) . ?
N4 C12 1.378(3) . ?
N5 C10 1.366(3) . ?
N5 C11 1.375(3) . ?
N5 C13 1.467(3) . ?
N6 C16 1.334(3) . ?
N6 C17 1.341(4) . ?
N6 K1 2.906(2) 6_566 ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 C6 1.507(3) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.355(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.465(3) . ?
C11 C12 1.353(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.515(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.386(3) . ?
C14 C18 1.389(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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
K1 I1 K1 170.405(18) 6_565 6_566 ?
K1 I1 K1 84.719(11) 6_565 3 ?
K1 I1 K1 89.198(11) 6_566 3 ?
K1 I1 K1 83.765(12) 6_565 . ?
K1 I1 K1 88.171(11) 6_566 . ?
K1 I1 K1 83.336(13) 3 . ?
N1 K1 N6 88.75(6) . 8_656 ?
N1 K1 I1 82.87(5) . 8_655 ?
N6 K1 I1 86.60(4) 8_656 8_655 ?
N1 K1 I1 90.74(6) . 8_656 ?
N6 K1 I1 86.11(4) 8_656 8_656 ?
I1 K1 I1 170.403(18) 8_655 8_656 ?
N1 K1 I1 170.99(5) . 3 ?
N6 K1 I1 100.12(5) 8_656 3 ?
I1 K1 I1 95.949(11) 8_655 3 ?
I1 K1 I1 91.467(10) 8_656 3 ?
N1 K1 I1 74.75(5) . . ?
N6 K1 I1 163.10(5) 8_656 . ?
I1 K1 I1 94.794(11) 8_655 . ?
I1 K1 I1 90.397(10) 8_656 . ?
I1 K1 I1 96.490(13) 3 . ?
N1 K1 K1 129.77(6) . 8_655 ?
N6 K1 K1 100.04(5) 8_656 8_655 ?
I1 K1 K1 48.991(9) 8_655 8_655 ?
I1 K1 K1 138.810(15) 8_656 8_655 ?
I1 K1 K1 47.348(7) 3 8_655 ?
I1 K1 K1 93.476(8) . 8_655 ?
N1 K1 K1 78.22(5) . 6_565 ?
N6 K1 K1 133.58(4) 8_656 6_565 ?
I1 K1 K1 47.933(9) 8_655 6_565 ?
I1 K1 K1 137.621(15) 8_656 6_565 ?
I1 K1 K1 94.325(8) 3 6_565 ?
I1 K1 K1 47.243(7) . 6_565 ?
K1 K1 K1 60.024(10) 8_655 6_565 ?
N1 K1 K1 122.18(5) . 3 ?
N6 K1 K1 149.01(5) 8_656 3 ?
I1 K1 K1 94.736(9) 8_655 3 ?
I1 K1 K1 94.729(9) 8_656 3 ?
I1 K1 K1 48.912(9) 3 3 ?
I1 K1 K1 47.751(8) . 3 ?
K1 K1 K1 59.989(5) 8_655 3 ?
K1 K1 K1 59.989(5) 6_565 3 ?
N1 K1 K1 135.28(5) . 8_656 ?
N6 K1 K1 99.27(4) 8_656 8_656 ?
I1 K1 K1 141.116(15) 8_655 8_656 ?
I1 K1 K1 46.684(9) 8_656 8_656 ?
I1 K1 K1 45.170(7) 3 8_656 ?
I1 K1 K1 90.221(7) . 8_656 ?
K1 K1 K1 92.268(13) 8_655 8_656 ?
K1 K1 K1 121.291(7) 6_565 8_656 ?
K1 K1 K1 61.338(5) 3 8_656 ?
N1 K1 K1 84.33(5) . 6_566 ?
N6 K1 K1 130.92(5) 8_656 6_566 ?
I1 K1 K1 139.919(15) 8_655 6_566 ?
I1 K1 K1 45.632(9) 8_656 6_566 ?
I1 K1 K1 90.977(8) 3 6_566 ?
I1 K1 K1 45.145(7) . 6_566 ?
K1 K1 K1 121.291(7) 8_655 6_566 ?
K1 K1 K1 92.266(12) 6_565 6_566 ?
K1 K1 K1 61.337(5) 3 6_566 ?
K1 K1 K1 57.326(11) 8_656 6_566 ?
C5 N1 C1 116.9(2) . . ?
C5 N1 K1 117.85(18) . . ?
C1 N1 K1 125.21(17) . . ?
C9 N2 C7 106.72(18) . . ?
C9 N2 C6 128.60(18) . . ?
C7 N2 C6 123.72(18) . . ?
C9 N3 C8 104.87(19) . . ?
C10 N4 C12 104.9(2) . . ?
C10 N5 C11 106.4(2) . . ?
C10 N5 C13 127.5(2) . . ?
C11 N5 C13 125.6(2) . . ?
C16 N6 C17 116.8(2) . . ?
C16 N6 K1 126.54(16) . 6_566 ?
C17 N6 K1 116.56(16) . 6_566 ?
N1 C1 C2 123.7(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 117.8(2) . . ?
C2 C3 C6 119.1(2) . . ?
C4 C3 C6 123.0(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C3 112.66(18) . . ?
N2 C6 H6A 109.1 . . ?
C3 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N2 105.95(19) . . ?
C8 C7 H7 127.0 . . ?
N2 C7 H7 127.0 . . ?
C7 C8 N3 110.9(2) . . ?
C7 C8 H8 124.6 . . ?
N3 C8 H8 124.6 . . ?
N3 C9 N2 111.60(19) . . ?
N3 C9 C10 125.1(2) . . ?
N2 C9 C10 123.26(19) . . ?
N4 C10 N5 111.8(2) . . ?
N4 C10 C9 125.2(2) . . ?
N5 C10 C9 123.0(2) . . ?
C12 C11 N5 106.2(2) . . ?
C12 C11 H11 126.9 . . ?
N5 C11 H11 126.9 . . ?
C11 C12 N4 110.6(2) . . ?
C11 C12 H12 124.7 . . ?
N4 C12 H12 124.7 . . ?
N5 C13 C14 111.74(18) . . ?
N5 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N5 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C18 117.8(2) . . ?
C15 C14 C13 120.2(2) . . ?
C18 C14 C13 122.1(2) . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N6 C16 C15 123.5(2) . . ?
N6 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N6 C17 C18 123.8(2) . . ?
N6 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C14 C18 C17 118.9(2) . . ?
C14 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?

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 C1 C2 -2.5(4) . . . . ?
K1 N1 C1 C2 179.44(17) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C6 -178.9(2) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C6 C3 C4 C5 177.8(2) . . . . ?
C1 N1 C5 C4 1.3(4) . . . . ?
K1 N1 C5 C4 179.5(2) . . . . ?
C3 C4 C5 N1 1.0(4) . . . . ?
C9 N2 C6 C3 96.7(2) . . . . ?
C7 N2 C6 C3 -70.5(2) . . . . ?
C2 C3 C6 N2 172.27(19) . . . . ?
C4 C3 C6 N2 -7.8(3) . . . . ?
C9 N2 C7 C8 1.1(2) . . . . ?
C6 N2 C7 C8 170.70(19) . . . . ?
N2 C7 C8 N3 -0.7(3) . . . . ?
C9 N3 C8 C7 0.1(3) . . . . ?
C8 N3 C9 N2 0.6(2) . . . . ?
C8 N3 C9 C10 177.30(19) . . . . ?
C7 N2 C9 N3 -1.1(2) . . . . ?
C6 N2 C9 N3 -170.04(19) . . . . ?
C7 N2 C9 C10 -177.83(18) . . . . ?
C6 N2 C9 C10 13.2(3) . . . . ?
C12 N4 C10 N5 0.0(2) . . . . ?
C12 N4 C10 C9 177.3(2) . . . . ?
C11 N5 C10 N4 -0.2(2) . . . . ?
C13 N5 C10 N4 -172.8(2) . . . . ?
C11 N5 C10 C9 -177.54(19) . . . . ?
C13 N5 C10 C9 9.8(3) . . . . ?
N3 C9 C10 N4 -145.6(2) . . . . ?
N2 C9 C10 N4 30.6(3) . . . . ?
N3 C9 C10 N5 31.4(3) . . . . ?
N2 C9 C10 N5 -152.3(2) . . . . ?
C10 N5 C11 C12 0.3(3) . . . . ?
C13 N5 C11 C12 173.2(2) . . . . ?
N5 C11 C12 N4 -0.3(3) . . . . ?
C10 N4 C12 C11 0.2(3) . . . . ?
C10 N5 C13 C14 71.2(3) . . . . ?
C11 N5 C13 C14 -100.1(3) . . . . ?
N5 C13 C14 C15 -158.3(2) . . . . ?
N5 C13 C14 C18 22.6(3) . . . . ?
C18 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C16 -179.8(2) . . . . ?
C17 N6 C16 C15 0.7(4) . . . . ?
K1 N6 C16 C15 176.22(17) 6_566 . . . ?
C14 C15 C16 N6 0.0(4) . . . . ?
C16 N6 C17 C18 -0.7(4) . . . . ?
K1 N6 C17 C18 -176.71(19) 6_566 . . . ?
C15 C14 C18 C17 0.6(3) . . . . ?
C13 C14 C18 C17 179.7(2) . . . . ?
N6 C17 C18 C14 0.1(4) . . . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.095

